chemical_formula_hill
string
chemical_formula_reduced
string
chemical_formula_anonymous
string
atomic_numbers
list
elements
list
elements_ratios
list
nelements
int32
nsites
int32
cell
list
positions
list
pbc
list
dimension_types
list
nperiodic_dimensions
int32
structure_hash
string
multiplicity
int32
software
string
method
string
adsorption_energy
float64
atomic_forces
list
atomization_energy
float64
cauchy_stress
list
cauchy_stress_volume_normalized
bool
electronic_band_gap
float64
electronic_band_gap_type
string
energy
float64
formation_energy
float64
max_force_norm
float64
mean_force_norm
float64
property_object_metadata
string
property_object_metadata_id
string
property_object_last_modified
timestamp[ns]
property_object_hash
string
property_object_id
string
configuration_metadata
string
configuration_metadata_id
string
configuration_labels
list
configuration_names
list
configuration_dataset_ids
list
configuration_last_modified
timestamp[ns]
configuration_hash
string
configuration_id
string
dataset_name
string
dataset_authors
list
dataset_description
string
dataset_elements
list
dataset_nelements
int32
dataset_nproperty_objects
int64
dataset_nconfigurations
int32
dataset_nsites
int64
dataset_adsorption_energy_count
int64
dataset_atomic_forces_count
int64
dataset_atomization_energy_count
int64
dataset_cauchy_stress_count
int64
dataset_electronic_band_gap_count
int64
dataset_energy_count
int64
dataset_energy_mean
float64
dataset_energy_variance
float64
dataset_formation_energy_count
int64
dataset_last_modified
timestamp[ns]
dataset_dimension_types
list
dataset_nperiodic_dimensions
list
dataset_publication_year
string
dataset_total_elements_ratios
list
dataset_license
string
dataset_links
string
dataset_doi
string
dataset_hash
string
dataset_id
string
dataset_extended_id
string
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.6751, 0, 0 ], [ -0.000001, 24.6751, 0 ], [ -0.000001, -0.000001, 24.6751 ] ]
[ [ 11.7634, 3.27196, 8.54081 ], [ 11.2478, 1.57358, 8.95543 ], [ 11.9568, 3.28646, 6.72601 ], [ 14.3777, 22.6667, 22.378 ], [ 13.92, 23.3702, 20.7681 ], [ 12.8068, 21.9884, 23.032 ], [ 23.0854, 23.6877, 22.7667 ], [ 0.185653, -0.720025, 22.8659 ], [ 22.5101, 23.9498, -0.201678 ], [ 13.2394, 3.52941, 17.9635 ], [ 14.0636, 2.0584, 17.2733 ], [ 11.6683, 2.86113, 18.6238 ], [ 1.15585, 6.26041, 23.5592 ], [ 2.24858, 7.57319, -0.425541 ], [ 0.804842, 6.62925, 21.655 ], [ 2.2691, 1.58847, 1.47174 ], [ 0.899927, 1.42413, 2.69534 ], [ 1.97656, 3.15106, 0.625435 ], [ 1.08951, 23.6131, 9.38251 ], [ 1.65053, 0.321579, 10.4151 ], [ -0.249214, -0.393873, 8.34685 ], [ 9.28248, 11.7507, 19.6627 ], [ 10.2909, 12.6735, 20.8809 ], [ 7.78913, 11.1865, 20.5483 ], [ 5.54297, 10.1782, 4.73858 ], [ 5.07665, 10.7512, 6.39038 ], [ 7.16236, 9.39625, 4.97592 ], [ 10.361, 21.4755, 15.6689 ], [ 10.5299, 19.9963, 16.7446 ], [ 9.224, 20.882, 14.3708 ], [ 1.47828, 19.3378, 22.2034 ], [ 0.143045, 18.8728, 21.0473 ], [ 0.610014, 19.9232, 23.7006 ], [ 2.15698, 15.7515, 6.17595 ], [ 3.76432, 15.9945, 6.97083 ], [ 1.25486, 14.4773, 7.14032 ], [ 19.8461, 9.64454, 8.71744 ], [ 18.6406, 9.74647, 7.33106 ], [ 19.0003, 8.7167, 9.91526 ], [ 7.49634, 13.7395, 14.0225 ], [ 8.09455, 15.2356, 13.1956 ], [ 8.55443, 12.383, 13.4148 ], [ 16.7755, 17.8377, 22.2283 ], [ 17.6294, 17.9787, 23.829 ], [ 15.6663, 19.2964, 22.1274 ], [ 0.989211, 13.3696, 22.4423 ], [ 1.90828, 14.9151, 22.6952 ], [ 0.177809, 13.557, 20.8149 ], [ 0.723309, 7.3297, 7.02808 ], [ 24.3102, 8.70919, 6.552 ], [ 2.39218, 7.76422, 6.45272 ], [ 2.50453, 20.0122, 13.9767 ], [ 1.72953, 18.3771, 14.0418 ], [ 1.99571, 20.6745, 12.3626 ], [ 23.6556, 2.45639, 5.40478 ], [ 21.8331, 2.57326, 5.62038 ], [ -0.467447, 4.15071, 5.6237 ], [ 12.8163, 8.44228, 20.6064 ], [ 13.7592, 7.14715, 19.7736 ], [ 11.4754, 9.14011, 19.5744 ], [ 13.6615, 13.4817, 7.15849 ], [ 14.0762, 11.8057, 6.50663 ], [ 12.3894, 14.1286, 6.09371 ], [ 18.4639, 3.63712, 4.13311 ], [ 18.2803, 1.9648, 3.43877 ], [ 18.8508, 4.64168, 2.6206 ], [ 2.19615, 14.1707, 13.3383 ], [ 1.59163, 13.3108, 14.8407 ], [ 4.00737, 13.8887, 13.3275 ], [ 9.70937, 20.9597, -0.670536 ], [ 8.9113, 20.5141, 22.4385 ], [ 9.40106, 19.5268, 0.417085 ], [ 18.6268, 22.6564, 1.78339 ], [ 17.0948, 21.8023, 2.32995 ], [ 18.2934, 23.1749, 0.084406 ], [ 4.81157, 21.6862, 19.0684 ], [ 3.39946, 21.6089, 17.9229 ], [ 4.08811, 20.938, 20.5745 ], [ 18.7584, 19.3604, 13.9889 ], [ 20.2567, 19.1751, 12.9852 ], [ 17.3995, 19.0834, 12.9206 ], [ 5.02072, 21.1136, 6.45721 ], [ 3.73461, 21.9456, 7.45324 ], [ 6.31091, 22.3632, 6.21709 ], [ 21.2838, 3.66008, 11.2533 ], [ 22.0592, 2.61512, 12.5206 ], [ 22.4564, 5.02591, 11.0235 ], [ 21.4416, 18.2076, 19.4414 ], [ 20.0355, 18.8566, 20.4184 ], [ 20.88, 18.4652, 17.7328 ], [ 18.9358, 11.3833, 23.5009 ], [ 18.4272, 12.4641, 0.182899 ], [ 18.826, 9.59117, -0.711687 ], [ 13.5055, 23.1063, 9.18035 ], [ 12.7932, 21.952, 10.3719 ], [ 15.274, 23.3098, 9.60428 ], [ 19.9436, 18.0534, 2.73043 ], [ 20.9405, 16.6149, 3.19578 ], [ 21.0607, 19.4413, 2.36949 ], [ 1.71552, 6.61697, 18.7107 ], [ 0.884246, 5.09218, 18.1294 ], [ 3.38995, 6.6419, 17.8882 ], [ 19.3364, 13.1699, 18.7121 ], [ 20.4475, 14.5128, 19.2512 ], [ 19.1696, 12.1587, 20.2442 ], [ 16.1648, 5.4769, 9.97411 ], [ 16.107, 4.01911, 8.88969 ], [ 17.7568, 5.28679, 10.8258 ], [ 23.1545, 19.0343, 10.0079 ], [ 23.2947, 17.5829, 8.92323 ], [ -0.511389, 20.3538, 9.31701 ], [ -0.499373, 11.6845, 17.2409 ], [ 22.3623, 11.8707, 17.0033 ], [ -0.167648, 9.91457, 17.433 ], [ 5.61511, 10.5313, 23.3607 ], [ 4.36123, 11.8493, 23.2311 ], [ 6.79503, 11.0417, -0.03023 ], [ 15.6503, 9.13803, 4.89436 ], [ 15.2637, 7.436, 5.39297 ], [ 15.3889, 9.1666, 3.0871 ], [ 19.7628, 5.73064, 23.695 ], [ 19.053, 4.9249, 22.2187 ], [ 24.4935, 5.58958, 24.5854 ], [ 23.2657, 12.8996, 3.07416 ], [ -0.004284, 13.9706, 3.49913 ], [ 22.9464, 13.207, 1.31182 ], [ 9.60876, 0.253137, 19.5285 ], [ 8.17753, 0.395691, 20.6159 ], [ 9.25242, 23.5596, 18.3544 ], [ 7.56036, 0.358611, 2.82604 ], [ 5.98479, 1.26729, 2.88704 ], [ 7.64151, 24.2927, 1.16431 ], [ 14.2494, 13.0178, 15.3105 ], [ 14.0619, 11.2154, 15.2944 ], [ 15.9989, 13.3109, 15.6942 ], [ 10.8782, 16.4761, 2.3274 ], [ 11.8205, 18.0136, 2.10091 ], [ 11.7578, 15.32, 1.2065 ], [ 15.0993, 19.8042, 4.5161 ], [ 16.485, 18.7994, 5.13284 ], [ 14.1628, 20.3956, 5.95828 ], [ 15.5814, 23.2647, 16.2039 ], [ 14.059, 22.5289, 15.5138 ], [ 16.9571, 22.6111, 15.1995 ], [ 19.7799, 1.47608, 19.0202 ], [ 18.3702, 0.333561, 19.0861 ], [ 20.8796, 0.932678, 20.3697 ], [ 0.93799, 20.5784, 2.80159 ], [ 2.4739, 21.5421, 2.8775 ], [ 1.32152, 19.1484, 3.86523 ], [ 11.8089, 3.02699, 3.00279 ], [ 12.3143, 2.64296, 1.30633 ], [ 10.1643, 2.21476, 3.12532 ], [ 6.95302, 4.79454, 8.09494 ], [ 8.01913, 5.86453, 9.10501 ], [ 8.22069, 3.69455, 7.39294 ], [ -0.013444, 2.0042, 16.0518 ], [ 23.1061, 1.32198, 16.7304 ], [ 1.34812, 1.07017, 16.8057 ], [ 6.79633, 7.12388, 17.1719 ], [ 7.28573, 5.83479, 16.0128 ], [ 7.89488, 8.53558, 16.8338 ], [ 9.82325, 9.94334, 10.6189 ], [ 11.0489, 8.74444, 11.2338 ], [ 10.8433, 11.3393, 10.1111 ], [ 10.7165, 16.8897, 18.1668 ], [ 11.6625, 15.841, 17.0021 ], [ 9.21038, 15.9313, 18.4352 ], [ 13.5059, 7.70297, 14.0931 ], [ 13.8925, 7.01294, 15.7252 ], [ 13.9597, 6.36654, 12.9297 ], [ 13.6837, 13.9013, 22.9145 ], [ 15.0232, 15.1046, 22.4939 ], [ 14.5204, 12.3556, 23.3604 ], [ 4.5467, 2.48637, 12.1273 ], [ 5.8561, 1.34213, 11.6143 ], [ 4.87945, 3.90017, 11.0241 ], [ 18.784, 23.6547, 8.19741 ], [ 19.5586, 22.7831, 6.80614 ], [ 19.945, 0.231245, 8.80674 ], [ 12.2828, 8.69389, 0.739928 ], [ 12.2223, 7.15023, 1.68163 ], [ 12.3261, 8.29719, 23.6541 ], [ 7.24259, 19.24, 11.7653 ], [ 7.00566, 17.8382, 10.6471 ], [ 5.67904, 19.3721, 12.7305 ], [ 23.2351, 13.6209, 9.40882 ], [ -0.424574, 13.5941, 10.9265 ], [ 21.8193, 12.4686, 9.60799 ], [ 14.5934, 17.048, 11.0316 ], [ 14.0372, 16.7464, 9.41301 ], [ 15.6661, 15.624, 11.3488 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9817720494640254285696117151267475130835905880969629149864779227582247094689926496087012910759521272568636352880594611050639213718855961359569127680653277
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.0116494, 0.00282808, -0.0051886 ], [ 0.014966, 0.00019221, -0.00148302 ], [ 0.00826362, -0.00394683, 0.00039071 ], [ 0.00120295, -0.00411708, -0.00197 ], [ 0.00066886, 0.0002792, 0.00031653 ], [ -0.00182155, 0.00468611, 0.00176847 ], [ -0.0132584, 0.00304528, 0.0029535 ], [ 0.00757375, 0.0013338, 0.00084265 ], [ 0.00013062, -0.00001739, -0.00291156 ], [ 0.00098254, 0.00131206, -0.00193823 ], [ 0.00337565, 0.00255174, -0.00124853 ], [ 0.00218692, -0.00079604, -0.0010337 ], [ 0.0200692, 0.00936756, -0.0258939 ], [ -0.00272281, 0.00343332, 0.00429154 ], [ 0.0100799, -0.00634896, 0.00548077 ], [ 0.00103688, -0.00581221, 0.00110294 ], [ 0.00145614, 0.00422988, 0.00320933 ], [ 0.00590295, -0.00573872, -0.00004747 ], [ -0.00381828, -0.0064155, -0.00090973 ], [ 0.0049083, 0.00524337, 0.00373269 ], [ 0.00615632, 0.00651598, -0.00315863 ], [ -0.00505813, 0.00586808, -0.00288604 ], [ 0.00378374, -0.00321331, -0.00326759 ], [ 0.0016191, 0.00062034, 0.00463029 ], [ -0.00078238, -0.00204671, 0.00190734 ], [ 0.00255902, 0.00326722, 0.00057108 ], [ -0.00035672, -0.00168471, 0.00100813 ], [ 0.00049146, 0.00340882, -0.00052023 ], [ 0.00100076, -0.00735067, 0.0002886 ], [ 0.00406386, 0.00084182, -0.0009062 ], [ -0.0004707, -0.0106481, 0.00250216 ], [ -0.00359881, 0.00446738, -0.00099261 ], [ 0.00497355, -0.00298202, 0.00043636 ], [ 0.00026446, -0.00423306, -0.00282673 ], [ -0.00131637, 0.00178156, -0.00285978 ], [ -0.00318046, 0.00473525, 0.00404024 ], [ 0.0147447, 0.0268763, -0.0364155 ], [ 0.0065915, -0.00072256, 0.00289046 ], [ -0.0233215, -0.0236396, 0.0306682 ], [ -0.00248637, 0.00003312, -0.003979 ], [ 0.00558592, 0.00191318, 0.00536096 ], [ -0.00205044, -0.00012828, -0.001273 ], [ 0.00579887, 0.00470909, 0.00194345 ], [ -0.00019558, 0.00168798, 0.00451946 ], [ 0.00361629, 0.00283876, -0.00043632 ], [ 0.00423967, 0.00101712, 0.00085402 ], [ -0.00581244, 0.00712187, -0.00127739 ], [ 0.00406275, -0.00616864, 0.00076083 ], [ -0.00193688, -0.00147878, -0.00399966 ], [ -0.00001267, 0.00043481, 0.00216321 ], [ -0.00157799, -0.00055457, -0.00142283 ], [ 0.00744659, 0.00462311, -0.00202102 ], [ -0.00180095, -0.00811251, -0.00146595 ], [ -0.0058749, 0.00177709, 0.0038298 ], [ -0.0121857, -0.0217289, 0.00062156 ], [ 0.0009016, 0.00443098, -0.0109687 ], [ 0.00802977, 0.0182303, 0.0101759 ], [ 0.00705517, -0.00158751, -0.00107883 ], [ -0.00434628, -0.00607105, -0.00265668 ], [ 0.00486449, -0.00078343, 0.00146973 ], [ 0.00501262, -0.0125467, 0.014432 ], [ 0.00244924, 0.00664388, -0.00193012 ], [ -0.0117852, 0.00706425, -0.0173885 ], [ 0.00309961, 0.00055027, -0.00339539 ], [ -0.003852, -0.00048073, 0.00102946 ], [ 0.00029224, -0.00173158, -0.005202 ], [ 0.00107031, 0.00150259, 0.00160377 ], [ -0.0033245, -0.00091549, -0.00098094 ], [ -0.0000045, -0.00104165, 0.00267088 ], [ -0.00924606, 0.0018904, 0.0017584 ], [ 0.00107125, -0.00011005, -0.0029075 ], [ -0.00164214, -0.00164667, -0.00174274 ], [ -0.0008799, 0.00871102, -0.00185812 ], [ 0.00334644, 0.00259094, 0.00300596 ], [ -0.00584768, 0.00185698, -0.00197035 ], [ -0.00089434, 0.00445805, 0.00286813 ], [ 0.00755358, -0.00287333, -0.00471136 ], [ -0.00284006, -0.00081197, -0.00124666 ], [ 0.0331485, 0.00952143, 0.0290053 ], [ 0.00130285, 0.0017662, -0.00835848 ], [ -0.030893, -0.0110285, -0.0269005 ], [ -0.00089588, -0.00048032, -0.00074158 ], [ 0.00110046, 0.00101216, 0.0003121 ], [ 0.00050102, -0.00174606, -0.00257662 ], [ 0.001385, 0.00016871, 0.00105403 ], [ -0.00026572, 0.00238835, 0.00234813 ], [ 0.00115772, -0.00071006, -0.00412861 ], [ 0.00098548, 0.0025491, -0.00234722 ], [ 0.00085589, -0.00699552, 0.0000222 ], [ -0.0001663, 0.00046821, -0.00265568 ], [ -0.00059422, -0.00313885, 0.00094703 ], [ 0.00061549, -0.00667405, 0.00288561 ], [ 0.00550324, -0.00404058, -0.00073313 ], [ -0.0033699, -0.00818858, -0.00095485 ], [ 0.00274475, -0.00360803, 0.00529001 ], [ -0.00309911, -0.00112155, -0.00528867 ], [ -0.00105922, -0.00795965, -0.00102893 ], [ 0.00397502, -0.00225627, 0.00125348 ], [ -0.00176559, -0.00152021, 0.00192215 ], [ -0.00536065, -0.00372093, 0.00057445 ], [ -0.00083684, 0.00010399, -0.00972267 ], [ -0.00490213, 0.00552733, 0.0126613 ], [ 0.00886133, -0.00468289, -0.0024057 ], [ -0.00814699, 0.00471631, -0.00161626 ], [ -0.00496084, 0.00331014, -0.00213572 ], [ 0.00338398, 0.00080534, 0.00290672 ], [ -0.00433833, 0.00226838, 0.00038056 ], [ 0.00267407, -0.00578287, 0.00024538 ], [ -0.00677229, -0.00613104, 0.0038636 ], [ 0.00001317, -0.00179059, 0.00356123 ], [ 0.00189904, 0.00402717, -0.00268429 ], [ -0.00008015, 0.00533361, -0.00562272 ], [ 0.00111134, -0.00079985, 0.00673104 ], [ 0.00134832, -0.00367457, 0.00247108 ], [ -0.00142594, -0.00123755, -0.00062548 ], [ -0.00331591, -0.00283838, 0.00017308 ], [ -0.00363109, -0.00215743, 0.00262002 ], [ 0.00130974, 0.00114701, 0.00198299 ], [ 0.00427967, -0.00149164, 0.00061185 ], [ -0.00313593, 0.00057722, 0.00096925 ], [ 0.00955309, 0.00519576, 0.00807462 ], [ 0.00414568, 0.00351862, 0.00845609 ], [ -0.0355891, 0.012158, 0.00133996 ], [ -0.00548785, 0.00736718, 0.00050614 ], [ 0.00158996, -0.00199031, -0.00206909 ], [ 0.00468555, -0.00642939, -0.00275834 ], [ 0.00078451, -0.00297161, 0.00375586 ], [ -0.00350506, -0.00197196, -0.00267292 ], [ -0.00048628, 0.00472181, -0.00373103 ], [ -0.00412124, 0.0015844, 0.0013221 ], [ -0.00521332, -0.00215573, -0.00381526 ], [ 0.00149575, -0.00449274, 0.00453663 ], [ 0.00148922, 0.00661942, -0.00185884 ], [ 0.00014082, -0.00107543, -0.00354722 ], [ -0.00069271, -0.00014638, 0.00767942 ], [ -0.00164597, 0.00129431, -0.00234496 ], [ 0.0091501, -0.00557018, 0.0107358 ], [ -0.00009144, -0.00136586, -0.00450439 ], [ -0.00388357, -0.00186863, -0.00087433 ], [ -0.00238863, 0.0002503, -0.00204392 ], [ 0.00476701, 0.00518068, 0.00119985 ], [ -0.00229115, 0.00618394, -0.00318353 ], [ -0.00109331, -0.00066661, 0.00288345 ], [ -0.0011206, -0.00235141, 0.00449195 ], [ 0.00589824, -0.0042759, -0.00158263 ], [ 0.000343, 0.00178778, -0.00369392 ], [ -0.00124847, 0.00009243, 0.00380554 ], [ -0.00208233, -0.00272619, 0.00016015 ], [ -0.00023735, 0.0004668, 0.00233211 ], [ -0.00034108, 0.00010482, -0.00018387 ], [ -0.00217881, 0.006208, -0.00047278 ], [ 0.00751943, -0.00077563, 0.00164957 ], [ 0.0001957, -0.00214415, -0.00252222 ], [ -0.00357955, 0.00796503, -0.0031332 ], [ -0.00049921, 0.00409291, -0.00206503 ], [ -0.00323346, 0.00103569, 0.00258179 ], [ -0.00105441, 0.00392583, 0.00374435 ], [ -0.00035886, 0.00082326, 0.00442267 ], [ -0.00240933, -0.00376771, -0.00562296 ], [ -0.00279174, 0.00302506, -0.00101906 ], [ 0.00382747, -0.00479457, -0.00396497 ], [ -0.00375924, -0.00094075, 0.00198778 ], [ -0.00525381, -0.00719949, 0.00088751 ], [ -0.0011354, 0.00299264, 0.00477501 ], [ 0.00793867, 0.00680228, -0.00771356 ], [ 0.00387104, 0.00484787, -0.00716652 ], [ 0.00306716, -0.0012743, 0.00531874 ], [ -0.00372289, -0.00379748, -0.00146011 ], [ -0.00019029, -0.00194663, 0.00140526 ], [ -0.0051192, -0.00770487, -0.00027348 ], [ 0.00530585, 0.00225822, -0.00254067 ], [ -0.00435676, 0.00018434, 0.00963277 ], [ -0.00750069, -0.00207787, -0.0033212 ], [ -0.00237188, -0.00190114, -0.00544292 ], [ -0.00048949, -0.0011749, 0.00151225 ], [ -0.00022991, -0.00126359, 0.00315431 ], [ -0.00234661, -0.00267866, -0.00320251 ], [ -0.00068365, -0.00038338, 0.00339523 ], [ -0.00160288, 0.00295532, 0.00189967 ], [ -0.00009464, 0.00053575, -0.00123225 ], [ -0.00288661, 0.00991533, 0.0315977 ], [ -0.00339543, -0.00459915, -0.00350155 ], [ 0.00350699, -0.00543961, -0.0202284 ], [ 0.00118787, -0.00274354, 0.00513524 ], [ -0.00072152, 0.00630076, -0.00393836 ], [ -0.00241168, -0.00034381, -0.00102779 ], [ 0.00034847, 0.00120685, -0.00093017 ], [ -0.00011466, -0.00052225, 0.00231326 ], [ 0.00628719, -0.0014286, -0.00540494 ], [ 0.0175223, 0.0153229, 0.0413572 ], [ -0.0138693, -0.0098287, -0.0428615 ], [ -0.00501641, -0.00375879, 0.0040381 ] ]
null
[]
null
null
null
-1,103.75404
null
0.008067
0.047601
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:51:28
1383869619059794051205761365601462401129477664537135162344441867022549435818069585220778352733784332142480764862843510263364130627834401053346175526655319
PO_1383869619059794051205761
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
3679778918815663506132216054163397712094184319137944954332968840799923681505259025927277914277870654963567003621130034775189530763275164900498903276655
CO_3679778918815663506132216
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.29696, 0, 0 ], [ -0.000001, 24.29696, 0 ], [ -0.000001, -0.000001, 24.29696 ] ]
[ [ 18.1835, 16.3712, 10.3714 ], [ 18.3923, 16.5355, 8.59312 ], [ 16.9241, 17.7944, 10.5651 ], [ 17.1092, 4.74976, 21.8211 ], [ 16.6221, 5.4775, 23.4973 ], [ 16.1679, 6.04049, 20.6672 ], [ 13.2199, 1.53542, 20.6156 ], [ 11.8152, 1.23095, 21.7234 ], [ 14.2837, 2.72013, 21.4881 ], [ 10.559, 12.208, 10.4226 ], [ 12.3464, 12.3067, 10.6264 ], [ 9.74788, 13.8648, 10.871 ], [ 17.7994, 11.7912, 5.01956 ], [ 16.8859, 11.5537, 7.05551 ], [ 17.3709, 13.4969, 4.80981 ], [ 2.54459, -0.35522, 20.686 ], [ 2.1412, 22.1455, 20.4948 ], [ 3.89805, -0.408148, 21.7579 ], [ 3.35621, 10.6134, 15.738 ], [ 3.26838, 12.3108, 15.574 ], [ 1.6279, 10.1429, 15.7425 ], [ 13.4359, 1.12812, 5.59763 ], [ 14.3501, 2.41622, 6.41767 ], [ 11.7604, 0.934091, 6.47327 ], [ 20.1283, 7.70131, 11.9165 ], [ 20.825, 7.63501, 13.3552 ], [ 20.0216, 5.84957, 11.6384 ], [ 1.12826, 22.5887, 6.59493 ], [ 1.30706, 22.0818, 8.20122 ], [ -0.288247, 21.7339, 5.987 ], [ 5.13852, 15.6294, 7.19191 ], [ 4.44598, 15.6611, 5.57665 ], [ 3.78207, 15.669, 8.48717 ], [ 5.06826, 6.79035, 12.8084 ], [ 5.50841, 7.61542, 14.3427 ], [ 5.45365, 4.99625, 12.8824 ], [ 19.4279, 21.5899, 1.60336 ], [ 20.738, 22.4032, 0.581512 ], [ 19.3127, 19.4387, 0.782965 ], [ 10.7979, 2.00691, 1.26805 ], [ 9.11719, 2.56954, 1.77378 ], [ 11.9659, 1.6264, 2.64774 ], [ 17.631, 3.31793, 9.58191 ], [ 18.5991, 3.56799, 7.95297 ], [ 16.3076, 4.58019, 9.69173 ], [ 12.2131, 8.14478, 13.8167 ], [ 10.9283, 9.21928, 13.041 ], [ 11.0169, 6.96268, 14.8301 ], [ 19.3751, 21.9911, 10.8704 ], [ 20.1229, 23.6975, 10.7864 ], [ 20.6273, 20.8202, 11.7259 ], [ 9.1581, 0.330014, 8.9821 ], [ 8.47084, -0.267587, 10.5472 ], [ 8.18199, 1.38915, 8.03152 ], [ 21.5644, 18.4688, 6.14189 ], [ 19.9347, 19.4086, 6.05467 ], [ 21.4641, 17.1267, 4.88666 ], [ 9.18512, 19.413, 18.2315 ], [ 9.81622, 20.6595, 19.356 ], [ 8.96884, 17.7693, 19.2568 ], [ 9.68384, 13.2744, 19.3142 ], [ 9.80525, 13.1479, 17.4733 ], [ 8.77346, 11.6496, 19.561 ], [ 4.00204, 9.65276, 3.77434 ], [ 5.54436, 10.6981, 3.49293 ], [ 3.93784, 9.86031, 5.48924 ], [ 7.16109, 5.20553, 7.58077 ], [ 6.6892, 5.69482, 5.90011 ], [ 5.98523, 5.88657, 8.82977 ], [ 1.97082, 23.2042, 12.2068 ], [ 1.24721, 0.268249, 13.3379 ], [ 3.62296, 23.0386, 12.9906 ], [ 13.8288, 12.4145, 23.211 ], [ 12.8966, 11.5383, 0.21629 ], [ 12.9387, 13.1385, 21.8317 ], [ 6.59587, 20.3148, 13.1469 ], [ 8.72121, 18.5803, 7.27063 ], [ 7.5639, 19.3373, 14.5016 ], [ 22.288, 9.90626, 16.1845 ], [ 21.6774, 11.4824, 15.3165 ], [ 22.17, 10.6343, 18.0158 ], [ 10.1984, 3.15028, 16.0611 ], [ 9.67985, 2.58843, 17.7717 ], [ 11.978, 2.99187, 16.3481 ], [ 20.3754, 3.7767, 16.6206 ], [ 19.1212, 2.84865, 16.071 ], [ 19.4651, 4.75148, 17.9187 ], [ 21.2271, 9.71355, 21.0175 ], [ 19.0959, 7.77548, 21.632 ], [ 22.4121, 9.32433, 22.3729 ], [ 18.8751, 19.2512, 19.118 ], [ 19.6012, 20.9608, 19.0446 ], [ 17.0227, 19.7684, 18.8152 ], [ 0.794096, 6.98389, 9.34215 ], [ 23.3913, 7.65625, 9.68221 ], [ 1.95671, 7.39128, 10.6598 ], [ 12.7122, 13.5072, 15.5879 ], [ 14.1394, 14.1673, 16.583 ], [ 13.5586, 12.2516, 14.5587 ], [ 5.30474, 19.9573, 3.2712 ], [ 6.0522, 20.5424, 4.82952 ], [ 3.56962, 20.5603, 3.46955 ], [ 16.6583, 17.091, 2.92138 ], [ 15.6327, 18.5917, 3.13929 ], [ 16.0981, 16.3502, 1.28003 ], [ 12.7303, 6.25215, 7.00539 ], [ 13.7064, 6.85677, 8.47589 ], [ 11.0601, 6.32783, 7.81466 ], [ 0.729564, 15.6071, 2.26795 ], [ -0.207971, 14.4351, 1.17348 ], [ 0.55056, 14.5312, 4.09412 ], [ 16.3243, 10.7918, 10.0205 ], [ 17.1584, 12.1501, 10.8935 ], [ 16.9139, 9.28569, 10.3818 ], [ 15.9825, 8.98404, 19.3629 ], [ 14.5851, 9.49967, 18.2007 ], [ 16.2269, 10.5346, 20.5669 ], [ 22.851, 12.5683, 6.35493 ], [ 21.15, 12.3472, 5.85112 ], [ 23.9072, 11.1752, 6.00863 ], [ 19.2855, 14.6165, 15.5955 ], [ 18.3305, 15.2747, 14.1006 ], [ 18.4769, 15.5311, 16.8792 ], [ 15.8636, 1.41863, 14.4813 ], [ 16.0231, 1.40569, 12.7161 ], [ 14.6622, -0.023243, 14.7631 ], [ 7.56042, 22.9165, 22.3548 ], [ 8.46707, -0.417677, 23.5306 ], [ 7.24173, 21.4816, 23.4516 ], [ 9.5791, 20.0423, 6.42085 ], [ 10.0313, 21.0575, 7.66355 ], [ 10.7391, 20.4819, 4.97472 ], [ 20.4217, 2.65711, 5.17985 ], [ 22.0804, 2.09394, 5.58838 ], [ 19.8236, 1.17872, 4.28338 ], [ 12.2452, 19.7474, 11.1418 ], [ 14.9209, 18.008, 12.0195 ], [ 12.6743, 19.1622, 9.47277 ], [ 8.32347, 17.3875, -0.250505 ], [ 8.49296, 15.9828, 0.945381 ], [ 6.64003, 17.8462, 0.416815 ], [ 23.8832, 19.157, 15.2808 ], [ 0.056572, 20.2599, 13.8858 ], [ 0.572653, 19.5431, 16.6804 ], [ 1.32617, 10.3738, -0.173228 ], [ 1.81668, 10.2548, 1.6099 ], [ 2.56281, 11.4482, 23.6036 ], [ 9.0991, 8.03778, 21.3755 ], [ 9.85795, 6.60209, 20.543 ], [ 7.36788, 7.52951, 21.3139 ], [ 17.1765, 6.38099, 2.7106 ], [ 18.9907, 5.96518, 2.48273 ], [ 16.9885, 7.87801, 3.8202 ], [ 2.05252, 3.12678, 5.35654 ], [ 2.19895, 1.62121, 6.37284 ], [ 1.2818, 4.30688, 6.55489 ], [ 3.78718, 13.4299, 20.5484 ], [ 5.59225, 13.3185, 20.8075 ], [ 3.72598, 12.0959, 18.4536 ], [ 14.4018, 21.7426, 18.0479 ], [ 13.4511, 22.9437, 18.7005 ], [ 10.4838, 18.709, 18.0586 ], [ 1.25825, 18.2765, 20.5708 ], [ -0.319148, 17.4962, 21.3439 ], [ 2.69359, 17.0229, 20.466 ], [ 21.068, 15.1648, 22.4453 ], [ 20.5537, 14.1125, 21.4156 ], [ 20.0603, 16.5923, 21.9685 ], [ 11.6472, 9.42893, 2.14945 ], [ 11.3085, 9.28596, 0.328449 ], [ 11.8305, 7.73161, 2.74856 ], [ 1.18859, 1.73899, 16.3161 ], [ 23.9565, 2.74009, 16.7368 ], [ 1.82995, 0.840118, 17.7427 ], [ 8.62539, 13.5179, 3.16006 ], [ 8.53141, 14.3233, 5.89452 ], [ 9.9543, 12.1748, 3.47127 ], [ 6.04881, 3.94259, 2.16746 ], [ 4.30249, 4.5973, 2.43053 ], [ 6.22832, 3.91749, 0.378205 ], [ 2.86525, 15.7384, 13.0031 ], [ 3.39419, 16.9718, 14.2036 ], [ 1.232, 15.4504, 13.7488 ], [ 20.1752, -0.151305, 20.4372 ], [ 18.5649, 0.082206, 21.2107 ], [ 21.0289, 1.42048, 20.309 ], [ 3.60179, 5.2734, 21.7537 ], [ 2.15803, 4.19821, 21.5825 ], [ 3.14088, 6.80303, 22.6914 ], [ 12.5517, 20.3137, 1.6592 ], [ 11.0748, 19.1387, 1.09854 ], [ 13.1752, 21.1832, 0.121783 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4869690442596858376401156303345859617640720959443857452235781825036215255940394557320158611151712378706600497594514100507997768249764999286380548534899872
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.0318127, 0.0174282, 0.00786096 ], [ 0.0161564, -0.00609051, -0.013823 ], [ 0.0256155, -0.0138189, 0.00373701 ], [ -0.0258047, 0.0600001, -0.00024531 ], [ 0.00903565, -0.0138237, -0.0107975 ], [ 0.0221105, -0.0257493, 0.0194521 ], [ -0.0189892, 0.00837609, 0.00377722 ], [ 0.00608045, 0.00417548, 0.00646732 ], [ 0.00448188, -0.00298834, 0.00056571 ], [ -0.0318099, 0.029343, 0.0002641 ], [ 0.00581872, 0.00775407, -0.00227247 ], [ 0.0244669, -0.0338806, -0.00363683 ], [ -0.0306715, -0.02835, 0.0941416 ], [ 0.0383601, -0.00238622, -0.0716329 ], [ -0.00810588, 0.0283173, -0.0183784 ], [ -0.0476684, -0.0208631, -0.0263385 ], [ -0.00606124, 0.00881677, 0.00163979 ], [ 0.0488969, 0.00505011, 0.0299563 ], [ 0.0300615, -0.0450813, 0.0343894 ], [ 0.00161126, 0.0775929, -0.0326635 ], [ -0.0334348, -0.016827, 0.00283916 ], [ -0.0439024, -0.0348897, -0.00735688 ], [ 0.00219241, 0.0143445, 0.0104083 ], [ 0.0421089, 0.011626, -0.00331478 ], [ -0.0699658, -0.0403797, -0.161862 ], [ 0.0758916, 0.0117423, 0.169371 ], [ -0.00928436, 0.0226126, -0.00719269 ], [ 0.0166827, 0.0312284, -0.0673528 ], [ 0.0110137, -0.0224379, 0.0847717 ], [ -0.0265775, -0.0199236, -0.0117122 ], [ 0.0119498, -0.00097791, 0.0447176 ], [ -0.0192221, 0.00438221, -0.0301177 ], [ 0.0203578, 0.00172402, -0.014163 ], [ 0.00182889, -0.0198363, -0.0217341 ], [ -0.00165888, -0.0017242, 0.00620943 ], [ -0.00164347, 0.0140255, 0.0116785 ], [ 0.00403122, -0.0847447, -0.041008 ], [ -0.0123712, -0.0131197, 0.00099286 ], [ 0.00839927, 0.105668, 0.0412608 ], [ -0.0109496, -0.00294536, -0.0211836 ], [ 0.0205418, -0.00183245, 0.0171776 ], [ -0.00901165, 0.00648244, 0.00584923 ], [ 0.00923563, 0.0164669, -0.0233652 ], [ -0.0199074, -0.00806155, 0.0227613 ], [ 0.0122401, -0.010757, -0.003049 ], [ -0.0533198, -0.0240784, 0.0280179 ], [ 0.011205, -0.00326576, -0.00240148 ], [ 0.0411488, 0.0231036, -0.0282287 ], [ 0.0344477, -0.0109477, 0.0101794 ], [ -0.00884903, -0.0281923, 0.00655614 ], [ -0.0281842, 0.034793, -0.0186538 ], [ 0.051461, -0.047384, 0.0108209 ], [ -0.0102704, 0.00071934, 0.00495542 ], [ -0.045341, 0.0394003, -0.0135183 ], [ -0.0318994, 0.00562868, -0.00153265 ], [ 0.032134, -0.0153864, -0.00520521 ], [ 0.00206555, 0.0153456, 0.00446293 ], [ -0.280137, 0.0641123, 0.0685174 ], [ -0.00048249, 0.0443196, 0.0287214 ], [ -0.0524137, 0.0219879, 0.0169996 ], [ -0.0315204, -0.0250369, -0.0130483 ], [ 0.0140775, 0.00991627, 0.0105209 ], [ 0.0177909, 0.0197114, 0.0127096 ], [ 0.0434705, 0.015273, -0.0343181 ], [ -0.0187684, -0.0121511, -0.0102274 ], [ -0.0134845, -0.00278691, 0.0599501 ], [ 0.00331613, 0.00373403, 0.0146709 ], [ -0.00853492, -0.00119651, 0.00270069 ], [ 0.00933487, -0.0022488, -0.0183751 ], [ -0.0093226, 0.0281375, 0.0160114 ], [ 0.00941164, -0.0237141, -0.0152203 ], [ 0.00143435, -0.0161262, -0.00743991 ], [ 0.0341132, 0.0117791, -0.0005692 ], [ 0.00636098, 0.0163973, -0.00909228 ], [ -0.0229639, -0.00402326, 0.00334116 ], [ 0.0269563, -0.0266866, 0.0302274 ], [ 0.00963716, 0.0001929, -0.0255313 ], [ -0.0261137, 0.0322387, -0.0450699 ], [ -0.00107057, 0.0695884, 0.0220557 ], [ 0.00704881, -0.0307405, 0.00942278 ], [ -0.001642, -0.0405116, -0.0373669 ], [ -0.0100229, 0.00003435, 0.0387541 ], [ -0.0023654, 0.00640662, -0.0292452 ], [ 0.0141889, -0.00307876, -0.0114146 ], [ 0.0701861, 0.0886256, 0.0610501 ], [ -0.08902, -0.0815371, -0.0486307 ], [ 0.0216602, -0.00416626, -0.01644 ], [ -0.0696209, -0.065401, 0.0352771 ], [ 0.0755571, 0.0521393, -0.0219794 ], [ -0.00404741, 0.00779638, -0.00677744 ], [ -0.0372911, 0.0138483, -0.00018244 ], [ 0.00150791, -0.0181324, -0.00022698 ], [ 0.0256083, 0.00089663, 0.00519044 ], [ -0.0200099, 0.00296372, -0.0213751 ], [ 0.0223112, -0.00474155, 0.00775466 ], [ -0.00123275, 0.0023909, 0.0128733 ], [ 0.039128, 0.00451967, -0.0010027 ], [ -0.0201606, -0.00390745, -0.0105262 ], [ -0.00902235, -0.0000717, 0.00391453 ], [ -0.013808, 0.0125099, 0.00963405 ], [ -0.00643376, -0.00091765, -0.0104537 ], [ 0.0102118, -0.00716818, -0.00369066 ], [ -0.00866251, -0.0138737, -0.022675 ], [ 0.00130142, -0.00547109, -0.00761758 ], [ 0.00661007, 0.0101377, 0.0309256 ], [ 0.00032747, 0.015228, 0.0419906 ], [ -0.0100217, -0.0024222, -0.0249683 ], [ 0.00386768, -0.00744472, -0.0157284 ], [ -0.0103284, -0.0574656, 0.0714789 ], [ 0.00891336, 0.0151371, 0.00547755 ], [ -0.00166194, 0.0461133, -0.0752069 ], [ -0.0623144, 0.117625, -0.0415002 ], [ 0.00911855, -0.0101922, 0.00193932 ], [ 0.0556561, -0.0953841, 0.0387537 ], [ -0.0230115, 0.0590499, 0.00817487 ], [ 0.0250039, -0.011283, 0.0198905 ], [ -0.0114924, -0.0495008, -0.0328957 ], [ 0.0317721, 0.028399, 0.0150438 ], [ -0.022396, -0.0169795, -0.0122032 ], [ -0.0053059, -0.0186625, -0.00318299 ], [ -0.0276622, -0.00578032, -0.0490041 ], [ 0.0304166, -0.0123817, 0.0219596 ], [ 0.00339443, 0.0212501, 0.0271019 ], [ -0.032969, -0.0175168, 0.0207765 ], [ 0.00788032, 0.00166221, -0.0239073 ], [ 0.0291752, 0.0152144, 0.0105938 ], [ -0.0077433, -0.0302673, -0.00408019 ], [ 0.0218925, 0.0269452, 0.0167295 ], [ -0.00510852, 0.00168696, -0.0096945 ], [ -0.0262529, -0.0542969, -0.0673639 ], [ 0.0234261, 0.0909602, 0.100381 ], [ -0.00808062, -0.0279787, -0.00818454 ], [ -0.00479258, -0.0116277, -0.00703184 ], [ 0.0177193, 0.00429119, 0.00456351 ], [ -0.00980566, 0.00591304, 0.00181722 ], [ 0.0602425, -0.0471648, 0.0195562 ], [ -0.0707787, 0.0442625, -0.00955504 ], [ 0.00282057, 0.00061576, -0.0023704 ], [ -0.0237837, -0.0012308, 0.017477 ], [ 0.0154515, -0.0099865, -0.00630371 ], [ 0.013083, 0.00841761, -0.0113434 ], [ -0.0242417, -0.00695486, -0.0393177 ], [ 0.00870949, -0.00135572, 0.0143528 ], [ 0.0158963, 0.0111646, 0.026829 ], [ -0.0367922, -0.0441837, 0.0353268 ], [ -0.00946115, -0.00745472, -0.0105117 ], [ 0.0372687, 0.0450275, -0.0390899 ], [ 0.00326504, -0.00818775, -0.00703514 ], [ 0.00709114, 0.00629651, 0.00153996 ], [ -0.0118609, 0.00082036, 0.00509699 ], [ 0.0162333, 0.00680724, 0.00328252 ], [ -0.0287213, 0.0117301, 0.0154606 ], [ 0.0104627, -0.0171045, -0.0220184 ], [ -0.0167871, 0.0186083, 0.018417 ], [ 0.00059667, -0.00617624, -0.00886677 ], [ 0.0106567, -0.00156162, -0.00841586 ], [ 0.0134971, -0.0508456, -0.0802624 ], [ -0.00484937, 0.00718373, 0.00187904 ], [ -0.00420444, 0.0353313, 0.0782323 ], [ 0.03562, -0.106614, -0.0411286 ], [ -0.0440283, 0.075364, 0.0416623 ], [ 0.346555, -0.129471, -0.108593 ], [ 0.00315935, -0.0161843, 0.00992488 ], [ 0.0449186, 0.00618379, -0.0195974 ], [ -0.0439286, 0.0124973, 0.00842444 ], [ 0.0630001, 0.15643, 0.141592 ], [ -0.0623965, -0.16675, -0.14291 ], [ -0.00011719, 0.0154225, -0.00286929 ], [ -0.00853734, -0.00109588, -0.01838 ], [ -0.0107959, -0.016611, 0.0191332 ], [ 0.00462805, -0.0032847, 0.00573098 ], [ -0.024329, 0.0303238, -0.0172798 ], [ 0.0196284, -0.0199211, -0.00195956 ], [ -0.00147283, 0.00006584, 0.0137233 ], [ 0.019077, 0.00654306, 0.116942 ], [ -0.0085048, -0.03254, -0.0984952 ], [ -0.0219868, 0.0200232, -0.0132248 ], [ -0.0200522, 0.012584, 0.00421588 ], [ 0.0278151, -0.0188056, 0.0026875 ], [ -0.00812031, 0.00519961, -0.0116819 ], [ -0.00653046, -0.0217743, 0.0101279 ], [ 0.0168276, 0.0197378, -0.00808466 ], [ -0.00931128, 0.00094958, -0.0115995 ], [ 0.0075469, -0.016168, 0.0093058 ], [ -0.00493592, 0.00701682, -0.0022967 ], [ -0.00363777, 0.00665748, -0.0030176 ], [ 0.0113644, 0.0173202, 0.00959773 ], [ -0.001807, 0.00191284, -0.00064286 ], [ -0.00992285, -0.0136845, -0.00972544 ], [ -0.0370512, -0.0228654, -0.0181633 ], [ 0.0367313, 0.0304321, 0.00117282 ], [ -0.010729, -0.00931213, 0.022794 ] ]
null
[]
null
null
null
-1,102.69464
null
0.046141
0.385559
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:14:32
7083121622191564679004225725885934587064875520598587843757337509236041218919392676447059909674183869310355503687480123505599207467801560604522637042259008
PO_7083121622191564679004225
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
3737641110217944827172483873796664750760700269093642207241382353503515856701760105712508687960911869661166019173026705168604778737730523276055869624301830
CO_3737641110217944827172483
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 25.31736, 0, 0 ], [ -0.000001, 25.31736, 0 ], [ -0.000001, -0.000001, 25.31736 ] ]
[ [ 4.79907, 6.28272, 20.5414 ], [ 3.59347, 7.46648, 19.8289 ], [ 5.00558, 6.89705, 22.2402 ], [ 18.7391, 3.99523, 2.40878 ], [ 17.9245, 4.78811, 0.968197 ], [ 18.1039, 4.78357, 3.9226 ], [ 17.1683, 20.242, 23.7132 ], [ 18.4592, 19.2557, 22.8105 ], [ 16.8185, 21.6742, 22.613 ], [ 19.5013, 23.7011, 2.22029 ], [ 19.1422, 0.165462, 2.04377 ], [ 19.3245, 22.9792, 0.560366 ], [ 7.09584, 21.4442, 7.49705 ], [ 5.73925, 20.3472, 6.83794 ], [ 6.40625, 22.0281, 9.10189 ], [ 16.6719, 23.6668, 7.80764 ], [ 17.201, 24.8088, 9.13252 ], [ 18.1873, 23.1736, 6.92047 ], [ 10.4612, 18.6167, 2.29948 ], [ 10.4609, 19.8453, 3.6508 ], [ 9.25916, 17.3894, 2.92055 ], [ 24.2332, 21.6497, 2.50838 ], [ 0.246815, 22.8918, 2.57131 ], [ 22.6728, 22.6486, 2.55023 ], [ 18.2449, 16.8558, 7.44139 ], [ 19.3464, 18.0568, 8.39467 ], [ 16.9352, 16.274, 8.57154 ], [ 1.97706, 14.1891, 15.143 ], [ 3.65036, 13.4454, 15.2238 ], [ 2.25572, 15.9704, 15.4599 ], [ 23.2752, 7.27271, 11.7304 ], [ 22.2218, 6.52916, 13.0274 ], [ 22.1083, 8.0877, 10.581 ], [ 22.5814, 6.6717, 21.3511 ], [ 21.5539, 8.14145, 21.7696 ], [ 23.6927, 7.21687, 20.0108 ], [ 24.9291, 0.146002, 12.3527 ], [ 23.9804, 1.21945, 11.2205 ], [ 25.3108, 1.23851, 13.7924 ], [ 2.49217, 0.683082, 0.531273 ], [ 4.18008, 0.937852, 1.20177 ], [ 1.64417, 2.27749, 0.800498 ], [ 7.47378, 9.45674, 8.59046 ], [ 5.83922, 8.70122, 8.84657 ], [ 8.62797, 8.09126, 8.27779 ], [ 12.8058, 5.78158, 9.6576 ], [ 11.872, 4.50646, 8.71927 ], [ 12.8209, 5.16566, 11.3725 ], [ 13.0589, 21.8366, 13.5048 ], [ 11.7689, 20.5531, 13.3951 ], [ 14.5289, 21.0406, 12.79 ], [ 13.9825, 14.331, 8.47974 ], [ 13.4333, 12.9344, 9.52156 ], [ 12.5303, 15.4935, 8.55341 ], [ 22.1886, 20.6534, 8.91685 ], [ 22.0473, 22.4354, 9.23901 ], [ 22.9451, 20.5752, 7.23843 ], [ 22.3666, 21.6065, 15.7621 ], [ 24.0558, 20.9595, 15.8912 ], [ 22.5415, 22.9559, 14.547 ], [ 7.0903, 12.1427, 0.09767 ], [ 5.95542, 12.8219, 24.1459 ], [ 6.7308, 13.0779, 1.61635 ], [ 12.8084, 24.6726, 4.52504 ], [ 14.0983, 24.221, 5.75703 ], [ 11.3385, 23.7046, 4.938 ], [ 4.9053, 23.7355, 13.2047 ], [ 3.32077, 23.8519, 12.3077 ], [ 4.80662, 22.2062, 14.2046 ], [ 7.66553, 2.84274, 15.0855 ], [ 6.92565, 1.19747, 14.7469 ], [ 7.12321, 3.26103, 16.7729 ], [ 12.0506, 11.7205, 15.5044 ], [ 11.4778, 12.8351, 16.8314 ], [ 11.8708, 10.0258, 16.1792 ], [ 22.0564, 12.6732, 14.3123 ], [ 23.3861, 13.9091, 14.6168 ], [ 22.9189, 11.2962, 13.471 ], [ 20.8673, -0.104703, 20.4881 ], [ 21.4437, -0.720237, 18.8783 ], [ 21.9446, 1.31876, 20.8106 ], [ 24.0267, 12.5833, 24.2432 ], [ 23.9164, 14.3867, 24.212 ], [ 23.9006, 12.0794, 0.706453 ], [ 18.9329, 10.3183, 22.7346 ], [ 18.0108, 10.5794, 21.1815 ], [ 19.7257, 11.9169, 23.0757 ], [ 3.14386, 18.4554, 5.42753 ], [ 11.5018, 8.93926, 4.04262 ], [ 1.43545, 18.5546, 4.75882 ], [ 20.4308, 17.531, 20.4496 ], [ 21.6516, 18.8134, 20.0108 ], [ 19.7907, 16.9437, 18.8427 ], [ 9.62549, 17.506, 11.9611 ], [ 8.69639, 18.3167, 10.6264 ], [ 8.7326, 15.9477, 12.3253 ], [ 11.1095, 16.3905, 20.3669 ], [ 11.9768, 17.9218, 20.8115 ], [ 11.9875, 15.0486, 21.2376 ], [ 8.91084, 2.33675, 8.04095 ], [ 7.8955, 2.60156, 9.52906 ], [ 9.47491, 0.61336, 8.14645 ], [ 3.95372, 18.9883, 16.976 ], [ 3.06559, 19.702, 18.4048 ], [ 4.96616, 17.6801, 17.7808 ], [ 16.2127, 4.11678, 22.8838 ], [ 17.0715, 4.47122, 21.3015 ], [ 15.9235, 2.30714, 22.8449 ], [ 3.81532, 6.01407, 11.5123 ], [ 2.1951, 5.389, 12.0557 ], [ 4.98409, 5.68955, 12.8709 ], [ 8.66118, 23.109, 23.0839 ], [ 8.92258, 21.3988, 23.6418 ], [ 8.26203, 24.0435, 24.6049 ], [ 10.8401, 5.38925, 23.6321 ], [ 10.7832, 7.16436, 24.0138 ], [ 12.6483, 5.04525, 23.5761 ], [ 17.644, 11.6487, 17.1942 ], [ 16.0249, 12.1692, 16.5264 ], [ 19.0107, 12.1423, 16.1001 ], [ 21.7484, 3.6918, 16.23 ], [ 20.3922, 3.23715, 15.1055 ], [ 20.8673, 4.601, 17.5578 ], [ 1.06285, 10.2596, 19.508 ], [ 1.08049, 11.4838, 18.1556 ], [ 0.423952, 11.1663, 20.9837 ], [ 12.0266, 11.1281, 23.2964 ], [ 10.3621, 11.3795, 24.0509 ], [ 13.1916, 11.2533, 24.7046 ], [ 12.1683, 7.54752, 18.9218 ], [ 10.8097, 6.64532, 19.7913 ], [ 12.5123, 8.93992, 20.077 ], [ 15.579, 17.992, 3.23239 ], [ 16.2713, 16.2674, 3.5521 ], [ 16.8038, 19.08, 2.37507 ], [ 23.6764, 10.4901, 4.09065 ], [ 22.114, 10.9647, 4.91726 ], [ 23.4051, 8.87017, 3.28524 ], [ 1.88117, 13.1558, 8.42858 ], [ 1.44139, 13.6221, 10.1224 ], [ 0.711931, 11.8797, 7.87065 ], [ 3.79789, 23.7257, 20.0862 ], [ 5.54551, 23.4395, 20.508 ], [ 3.19735, 24.7504, 21.4824 ], [ 7.93423, 15.1537, 6.04445 ], [ 6.14983, 15.4412, 6.36703 ], [ 8.23164, 13.4405, 6.60767 ], [ 24.4575, 5.52778, 0.985368 ], [ 22.8406, 4.74757, 1.37994 ], [ 24.1672, 6.24895, 24.6316 ], [ 2.51589, 4.98158, 6.12417 ], [ 3.07519, 6.08405, 4.79522 ], [ 2.69365, 5.89642, 7.68196 ], [ 16.8519, 6.1153, 17.1147 ], [ 15.0562, 6.09543, 17.4663 ], [ 17.2874, 7.88723, 17.146 ], [ 23.0846, 2.48331, 6.90758 ], [ -0.481617, 2.97903, 6.67675 ], [ 22.1832, 3.84163, 6.10836 ], [ 14.0897, 24.5987, 21.5876 ], [ 13.7562, -0.064133, 19.9101 ], [ 12.4186, 24.279, 22.2797 ], [ 5.84637, 15.9582, 21.0011 ], [ 7.64525, 16.2365, 21.1513 ], [ 4.97097, 17.021, 22.2096 ], [ 1.63309, 19.1541, 23.404 ], [ 0.216889, 18.9791, -0.786502 ], [ 2.25978, 20.8055, 23.8331 ], [ 19.9433, 11.7985, 8.00593 ], [ 21.0128, 13.1646, 8.58776 ], [ 18.6242, 12.7297, 7.14031 ], [ 7.46717, 1.67553, 2.08507 ], [ 7.72547, 1.83985, 3.87986 ], [ 8.60412, 2.85306, 1.28127 ], [ 15.7482, 12.7988, 2.31467 ], [ 14.0665, 17.9775, 2.12318 ], [ 16.7521, 11.4675, 1.54616 ], [ 7.55285, 12.4663, 13.0891 ], [ 9.17203, 11.9008, 13.7345 ], [ 7.38117, 11.5514, 11.5156 ], [ 17.7754, 6.72516, 7.91532 ], [ 15.9581, 6.5243, 8.16127 ], [ 18.1053, 8.51477, 8.1175 ], [ 13.2658, 2.10328, 14.7894 ], [ 11.4682, 2.46361, 14.9126 ], [ 13.3081, 0.425801, 14.0789 ], [ 17.8572, 18.743, 15.3373 ], [ 19.4456, 19.5343, 14.8945 ], [ 16.9438, 20.069, 16.1769 ], [ 18.7257, 2.72874, 11.3467 ], [ 17.2691, 3.68781, 11.9164 ], [ 19.3117, 3.71437, 9.91919 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10861898267393235494294730582353984093985075223233837859167345182833858018835188253853623536826918217182664863941168041239944773664118752266479541662084597
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.00229648, 0.00696567, -0.00004457 ], [ 0.00222844, -0.0013963, 0.0026515 ], [ 0.00114677, -0.00402882, -0.00369177 ], [ 0.00373628, 0.00367164, -0.00004297 ], [ -0.00038676, -0.00562186, 0.00257107 ], [ -0.00107173, 0.00045372, -0.00259502 ], [ 0.00948727, -0.00111162, -0.00767329 ], [ -0.0118062, 0.00462346, 0.00129725 ], [ -0.00295601, -0.00563078, 0.00697861 ], [ -0.00006919, -0.00157076, 0.00068289 ], [ -0.00044744, 0.00170281, 0.00270525 ], [ -0.0047416, 0.00080408, -0.0000242 ], [ -0.00955861, -0.00309189, 0.0131054 ], [ 0.00198425, 0.00653333, -0.00214352 ], [ 0.0056353, -0.001591, -0.0114228 ], [ 0.00656469, -0.00141527, 0.00452326 ], [ 0.00017528, 0.00071081, -0.00360637 ], [ -0.00551984, 0.00256083, 0.00090632 ], [ 0.0009705, 0.00643715, 0.00375413 ], [ -0.00065485, -0.00301002, -0.00518592 ], [ 0.00341215, -0.00464574, 0.00169446 ], [ -0.00376006, 0.00257759, 0.00548339 ], [ 0.00031098, -0.00066015, -0.00263198 ], [ 0.00589658, -0.00423916, -0.00080475 ], [ 0.0257771, 0.0195796, 0.0163521 ], [ -0.0190095, -0.017651, -0.0155515 ], [ -0.00145882, 0.00174797, -0.00110982 ], [ 0.00547121, -0.00172024, -0.0000886 ], [ -0.00470121, 0.00275485, -0.0061258 ], [ 0.00263088, -0.00121849, 0.00183062 ], [ -0.00949541, 0.00832571, 0.00066485 ], [ 0.00429764, -0.00093466, -0.00149308 ], [ 0.0044984, -0.00709429, 0.00287517 ], [ -0.00004369, -0.00125129, -0.0035621 ], [ -0.00143638, -0.00362417, -0.00172105 ], [ -0.0002412, 0.00249103, 0.00585915 ], [ 0.00056793, 0.0115183, 0.0124766 ], [ 0.0012298, -0.00145381, -0.00127688 ], [ -0.00646807, -0.00921501, -0.0106433 ], [ 0.00002764, -0.00029737, 0.00092722 ], [ -0.00269498, 0.00178285, -0.00195459 ], [ -0.00144297, -0.00205546, -0.00186979 ], [ -0.00112986, 0.00111685, -0.00474451 ], [ 0.00228144, -0.0003863, 0.00128437 ], [ 0.00009838, 0.00036404, 0.00330561 ], [ -0.00269484, -0.00176953, -0.00131046 ], [ 0.0002099, 0.00154954, 0.00408826 ], [ 0.00132873, -0.00088948, -0.0015087 ], [ 0.00320711, -0.0019739, 0.00054225 ], [ -0.00090189, -0.00121347, -0.0005595 ], [ -0.00266199, 0.00050771, -0.00023773 ], [ -0.0254343, 0.00445017, 0.00938359 ], [ 0.00467011, 0.00610195, -0.00306927 ], [ 0.0155507, -0.0118659, 0.00024572 ], [ 0.0016858, 0.00005355, -0.0147043 ], [ 0.00184433, -0.00270913, 0.0010308 ], [ -0.00125261, 0.00083475, 0.0104685 ], [ 0.00248898, 0.00199804, -0.00026952 ], [ -0.00017968, -0.00061808, -0.00025225 ], [ 0.00198866, 0.00052118, -0.00159039 ], [ -0.00488579, 0.00062424, -0.00485825 ], [ 0.00572383, -0.00121634, 0.0034664 ], [ 0.00180532, -0.00135138, -0.00020714 ], [ -0.00347927, 0.00049525, -0.00077607 ], [ -0.00029007, 0.00120795, -0.00105917 ], [ -0.00005877, 0.00049425, 0.00160836 ], [ 0.00245991, -0.00876835, -0.00341972 ], [ 0.00041001, 0.00261021, 0.0041033 ], [ -0.00022668, 0.00385633, -0.0001697 ], [ -0.00059551, 0.0001249, 0.00238722 ], [ -0.00300444, 0.00257596, -0.00145029 ], [ 0.00011066, 0.00020109, -0.00140209 ], [ 0.0014411, 0.00118526, 0.00282505 ], [ 0.00120308, -0.0017596, -0.00340722 ], [ 0.00075, 0.00051871, 0.00458469 ], [ 0.0109516, 0.00620563, -0.00467901 ], [ -0.0076252, -0.0125858, -0.00060299 ], [ -0.00301756, 0.00236359, 0.00601134 ], [ 0.00167741, -0.00181046, 0.00246847 ], [ -0.00148579, 0.00010145, 0.00126361 ], [ -0.00208501, 0.00075061, 0.00033637 ], [ -0.00461409, -0.00315978, 0.00850344 ], [ 0.00149808, 0.00092357, 0.00083435 ], [ 0.0039199, 0.00348438, -0.00864705 ], [ -0.00252385, 0.00171338, -0.00176352 ], [ 0.00255099, 0.00146616, 0.00023698 ], [ 0.00306141, -0.00171501, -0.00115117 ], [ -0.00144468, -0.00116177, -0.0012596 ], [ 0.00771709, 0.00736785, -0.00315073 ], [ 0.0117417, 0.00204017, 0.00486014 ], [ 0.00881926, 0.00178333, -0.00199672 ], [ -0.00367288, -0.00333586, 0.00050792 ], [ -0.00342053, 0.003411, 0.00290495 ], [ 6.4e-7, 0.00269032, -0.00216425 ], [ -0.00023164, -0.00169538, -0.00177998 ], [ 0.00014655, 0.00037655, -0.00005259 ], [ 0.00260121, -0.00288016, 0.0008376 ], [ 0.00143724, -0.00234702, -0.00164784 ], [ -0.00112, 0.00083495, 0.00267043 ], [ 0.00120008, 0.0009496, 0.00331991 ], [ -0.00166504, -0.00181448, -0.00402917 ], [ -0.00100735, 0.00059509, -0.00059087 ], [ -0.00321137, -0.00518648, 0.00078 ], [ 0.00424991, 0.00410985, -0.00281919 ], [ -0.00101649, 0.00558477, 0.00088355 ], [ 0.00248621, -0.00054673, -0.0031207 ], [ -0.00500552, 0.00166052, 0.00611868 ], [ -0.00059532, 0.00230354, -0.00123758 ], [ 0.00027543, -0.00157748, -0.00036527 ], [ 0.00254298, 0.0057163, 0.0001193 ], [ -0.00157209, -0.0026596, -0.00180108 ], [ 0.00334961, -0.00207569, 0.00160962 ], [ -0.00066818, 0.00209753, 0.00281934 ], [ 0.00004194, -0.00051955, -0.00121573 ], [ 0.00410275, -0.00136423, 0.00855422 ], [ -0.00047472, -0.00037594, 0.00067813 ], [ -0.00349606, -0.0014401, -0.00316759 ], [ -0.0117762, -0.00635888, 0.0127347 ], [ 0.00949619, 0.00084711, -0.00555604 ], [ 0.00135561, 0.00442625, -0.00615979 ], [ -0.00198796, 0.00782655, -0.00002312 ], [ 0.00042414, -0.00199153, -0.00139673 ], [ 0.00522652, -0.00554989, -0.0044902 ], [ -0.00566431, 0.0078881, 0.00401593 ], [ 0.00025872, -0.00091024, 0.00240091 ], [ 0.00403758, -0.00640126, -0.00680995 ], [ -0.00518098, -0.00289889, 0.00260662 ], [ 0.00349587, 0.00451838, -0.00164237 ], [ 0.00080169, 0.00548258, -0.00073747 ], [ -0.0150385, 0.00748188, 0.0059719 ], [ 0.0118325, 0.00306804, -0.0063234 ], [ -0.00020433, -0.00935254, -0.00045054 ], [ -0.000214, 0.00799647, -0.0127162 ], [ -0.00760734, -0.00354735, -0.00566426 ], [ 0.00084572, -0.00158995, 0.00127883 ], [ -0.00305684, 0.00205443, -0.00498241 ], [ 0.00282007, -0.00495315, 0.00049469 ], [ 0.0027389, 0.00056026, 0.00406332 ], [ 0.00131168, -0.00503573, -0.00115125 ], [ -0.00056773, -0.00244292, 0.0011519 ], [ 0.00139342, 0.00336148, 0.00085949 ], [ -0.00081245, 0.00237866, 0.00803876 ], [ -0.00044596, 0.00060386, 0.00070267 ], [ 0.0009284, -0.00242195, -0.00475122 ], [ -0.00629572, -0.00802377, 0.00064716 ], [ 0.00275755, 0.00266037, -0.0028799 ], [ -0.00209795, 0.00530453, -0.00189303 ], [ -0.0110877, 0.00313914, 0.00251452 ], [ 0.0072095, 0.00165609, -0.00165715 ], [ 0.00049758, -0.00632695, 0.00056641 ], [ 0.00120654, 0.00141974, -0.00091072 ], [ -0.00513071, -0.00177286, 0.00144634 ], [ 0.00314782, -0.0012389, -0.00074778 ], [ 0.00160838, 0.00141841, 0.00041455 ], [ 0.00419085, -0.00099688, 0.00036604 ], [ -0.00036459, 0.00113909, -0.00028006 ], [ 0.00263478, 0.0013447, 0.0024634 ], [ -0.00266839, 0.00003802, -0.00238747 ], [ -0.00064675, -0.0037574, 0.00131044 ], [ -0.00690889, 0.00013414, -0.00555409 ], [ 0.00327281, -0.0030707, 0.00557974 ], [ 0.0042069, 0.00054763, -0.00141331 ], [ -0.00579379, 0.00082341, 0.00490949 ], [ 0.00132251, 0.00182205, 0.0003226 ], [ 0.00208232, -0.00277933, -0.00450687 ], [ 0.0004787, -0.00075878, -0.0025306 ], [ 0.00311637, 0.00252191, 0.00243991 ], [ -0.00143663, -0.00028096, -0.00290547 ], [ 0.00209654, 0.00704849, -0.0050309 ], [ -0.00640769, -0.00652143, 0.00196881 ], [ 0.00173935, -0.00164954, 0.00232 ], [ 0.00235551, -0.00061079, -0.00102419 ], [ 0.00131823, 0.00014608, -0.00098712 ], [ -0.00042673, 0.00035249, 0.00035387 ], [ -0.00242884, -0.00726099, -0.00215661 ], [ -0.00327493, -0.00790726, 0.0105547 ], [ -0.00199578, 0.00758072, 0.00528974 ], [ -0.00153356, 0.00062429, -0.00394996 ], [ -0.00063344, 0.00298319, 0.00237346 ], [ -0.00183004, 0.00089469, 0.0007409 ], [ -0.00513268, 0.0060129, -0.0051657 ], [ 0.00585523, -0.00059988, 0.00420641 ], [ 0.00140346, -0.00696037, -0.00155938 ], [ -0.00944093, 0.00342827, -0.00540903 ], [ 0.00397875, -0.00178728, 0.00200474 ], [ 0.00022691, -0.00284842, 0.00184282 ], [ -0.00072186, 0.00209617, -0.00219223 ], [ -0.0007205, -0.00102336, 0.00287325 ], [ -0.00048342, -0.0027694, 0.00014217 ], [ -0.00815439, 0.00440838, -0.00069935 ], [ 0.0063441, -0.00775625, -0.00015209 ], [ -0.00116083, -0.00186171, 0.00470382 ] ]
null
[]
null
null
null
-1,103.5361
null
0.006317
0.036266
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:13:36
11784457456078084207865539812404800308124983195634144954008226391835091315087282745723127232979666537505666833420526209455668068433606685368919823097955089
PO_1178445745607808420786553
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
3754810854542378936696504847855586799046148233846628063746910971888005014761403389070612272883083861497311200455228573746985381740134989382963703877906310
CO_3754810854542378936696504
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.39735, 0, 0 ], [ -0.000001, 24.39735, 0 ], [ -0.000001, -0.000001, 24.39735 ] ]
[ [ 23.9424, -4.994, -28.3829 ], [ 22.1404, -4.92252, -28.559 ], [ 24.4636, -6.37522, -27.2192 ], [ 50.8675, 47.3635, 4.28969 ], [ 51.3044, 45.876, 5.10361 ], [ 50.7629, 46.9844, 2.41911 ], [ 10.29, 1.89565, 10.337 ], [ 11.4225, 3.0635, 11.2983 ], [ 10.629, 0.253515, 10.9966 ], [ -5.56896, -9.67127, 1.13135 ], [ -4.94165, -9.66934, -0.689515 ], [ -7.07755, -8.65043, 1.54231 ], [ 8.3195, 30.0159, 20.2326 ], [ 9.00348, 31.525, 21.1942 ], [ 9.58961, 29.8301, 18.9806 ], [ -3.5448, 11.4989, 12.6974 ], [ -4.40422, 10.3853, 11.6526 ], [ -2.75125, 12.4714, 11.3339 ], [ 46.072, 24.9354, 12.5189 ], [ 47.7305, 25.5537, 12.9562 ], [ 46.5801, 24.4152, 10.7417 ], [ 1.17483, -28.8584, 11.2666 ], [ -0.026635, -30.2731, 10.4757 ], [ -0.432576, -27.8612, 11.3647 ], [ 30.4681, -34.4718, 18.6976 ], [ 31.4053, -33.0364, 17.9753 ], [ 31.7269, -35.4792, 19.5906 ], [ 8.68558, -27.4134, -27.7728 ], [ 10.3911, -27.2762, -27.1982 ], [ 7.68291, -28.0939, -26.5364 ], [ -11.1122, 2.81118, 6.09261 ], [ -12.3921, 2.62351, 7.55666 ], [ -11.9679, 3.20193, 4.57635 ], [ -11.9156, 29.813, 49.9842 ], [ -13.2463, 28.4498, 49.9442 ], [ -10.871, 29.2162, 48.5128 ], [ 14.878, -28.6083, -14.9292 ], [ 15.5562, -30.1685, -14.9185 ], [ 13.2423, -28.6934, -14.4232 ], [ 24.5027, 14.9008, 34.7765 ], [ 25.0961, 13.9811, 33.2616 ], [ 25.9623, 14.7772, 35.8978 ], [ 0.786728, 4.10203, 0.535276 ], [ 1.38314, 4.62776, 2.3591 ], [ 1.43845, 2.50986, 0.621175 ], [ -27.0708, 24.0005, 31.9326 ], [ -25.4679, 23.8501, 30.4974 ], [ -28.4262, 24.1192, 30.631 ], [ -32.971, 10.2103, 25.5835 ], [ -33.5528, 9.57251, 24.1153 ], [ -31.6019, 11.1929, 25.323 ], [ -17.0109, 62.9892, -19.5237 ], [ -17.0634, 62.7935, -17.7011 ], [ -16.9582, 60.915, -19.9403 ], [ 66.346, 20.9245, 38.4291 ], [ 67.6828, 22.0739, 38.6996 ], [ 65.4852, 20.9779, 36.8861 ], [ 57.6772, -22.266, 2.54624 ], [ 56.514, -21.496, 3.91225 ], [ 56.723, -22.5382, 1.10756 ], [ 30.4313, 20.3935, -15.3722 ], [ 31.0949, 18.7424, -15.1183 ], [ 28.8354, 20.0834, -14.4532 ], [ -11.3463, 6.4931, 60.2595 ], [ -12.7287, 7.20167, 59.36 ], [ -9.85051, 6.97676, 59.5993 ], [ 5.89001, 1.41573, -2.15398 ], [ 6.73557, -0.090039, -2.96289 ], [ 6.30593, 3.09234, -3.06837 ], [ 44.2896, 4.73871, 23.8566 ], [ 43.5917, 4.5219, 25.3826 ], [ 46.0349, 4.81814, 24.459 ], [ -3.76316, 62.3454, 30.725 ], [ -4.45095, 62.5617, 29.1229 ], [ -2.41941, 63.8337, 30.9663 ], [ 7.66283, 39.5278, 10.0799 ], [ 6.41556, 38.9683, 11.4777 ], [ 9.28715, 39.3061, 10.366 ], [ -16.3225, 19.7341, 16.1377 ], [ -18.1328, 20.1146, 16.0446 ], [ -15.664, 20.0032, 17.6508 ], [ 33.7044, 33.1128, 52.463 ], [ 35.3641, 32.4273, 51.4625 ], [ 31.9505, 32.8827, 52.0339 ], [ 14.5357, 34.2094, 19.7105 ], [ 14.7759, 35.808, 18.7914 ], [ 14.4166, 32.5104, 18.9878 ], [ 1.83765, -25.1266, 23.4708 ], [ 0.738847, -25.9257, 22.7101 ], [ 3.37991, -24.2565, 22.6026 ], [ 1.44684, 14.0863, 5.44299 ], [ 1.49951, 12.0771, 4.67706 ], [ 3.23203, 14.9346, 5.92231 ], [ 1.82327, 2.42195, 14.6962 ], [ 2.13407, 0.984627, 15.8736 ], [ 1.71567, 3.9691, 15.7776 ], [ -35.5556, 54.2511, -31.6506 ], [ -35.6271, 54.2849, -33.5677 ], [ -34.5843, 52.8813, -30.8324 ], [ 4.01611, 52.3807, -19.579 ], [ 4.16018, 53.154, -17.8744 ], [ 3.087, 50.6215, -19.2899 ], [ -35.6301, 38.2983, 3.39399 ], [ -34.7653, 37.1932, 2.29378 ], [ -37.1581, 37.6213, 3.91308 ], [ 23.1889, 31.6506, 14.9711 ], [ 22.6367, 31.5301, 17.0848 ], [ 22.3793, 33.1819, 14.4893 ], [ -15.3319, -15.1872, 8.96362 ], [ -15.057, -15.6878, 7.25307 ], [ -17.2585, -15.5215, 9.01077 ], [ -48.1754, 5.32665, 19.7288 ], [ -47.6982, 4.55229, 21.4385 ], [ -47.0565, 6.90169, 20.1198 ], [ -20.4406, -15.283, 34.5228 ], [ -20.7637, -17.0293, 35.104 ], [ -21.8495, -14.9157, 33.4738 ], [ 15.9673, 15.138, 32.298 ], [ 17.5653, 13.9912, 32.192 ], [ 15.211, 14.9167, 30.7501 ], [ -21.5207, -3.19295, 40.5242 ], [ -22.7648, -3.55975, 42.17 ], [ -22.4968, -3.43383, 38.9675 ], [ 42.5489, 8.14764, 33.9017 ], [ 42.3822, 7.60524, 31.9343 ], [ 42.6888, 6.97983, 35.3525 ], [ -10.2149, -34.9934, -7.47503 ], [ -8.98132, -33.4631, -8.01039 ], [ -11.1227, -35.3738, -9.16146 ], [ 53.9211, -20.5307, -13.8438 ], [ 55.9757, -21.2807, -13.7089 ], [ 52.962, -21.0412, -12.4261 ], [ 16.4676, -1.35927, 5.23906 ], [ 15.4218, 0.358305, 5.69336 ], [ 15.9194, -2.1589, 7.0811 ], [ -35.6074, -2.28922, 46.3348 ], [ -35.0143, -3.20654, 44.6522 ], [ -34.7687, -3.28853, 47.8729 ], [ 4.31337, -11.144, -11.4039 ], [ 4.71342, -11.3951, -9.71347 ], [ 4.07279, -12.5011, -12.1278 ], [ 18.5149, 15.9222, 15.8107 ], [ 18.6164, 17.814, 15.1848 ], [ 18.8916, 14.4287, 14.6743 ], [ 10.3709, 21.0813, -12.6152 ], [ 9.76385, 21.1886, -10.881 ], [ 8.6113, 21.3304, -13.6551 ], [ 23.8963, 57.3755, 31.149 ], [ 23.0205, 58.7679, 31.0147 ], [ 22.6858, 56.1395, 31.5462 ], [ -6.78404, 6.19812, 4.59708 ], [ -7.71975, 7.30194, 3.20991 ], [ -7.98649, 5.14785, 4.96682 ], [ 14.1155, -28.7494, 17.8264 ], [ 13.7552, -30.3463, 16.9048 ], [ 15.5755, -28.5276, 16.5115 ], [ 1.16309, 13.922, 46.1799 ], [ -0.606691, 13.7011, 45.3484 ], [ 2.7212, 13.9966, 44.7058 ], [ 39.6108, 43.1076, 2.19072 ], [ 40.2735, 44.4009, 3.47394 ], [ 38.1801, 41.7755, 2.88458 ], [ 20.3938, 13.4351, -28.209 ], [ 20.0092, 11.6927, -28.6971 ], [ 19.6212, 14.4336, -29.5719 ], [ -17.7271, 42.9025, 1.21937 ], [ -18.0974, 41.2315, 1.97452 ], [ -16.3477, 43.9131, 2.10857 ], [ 9.91951, -27.3125, 29.0981 ], [ 8.87402, -28.0137, 30.4422 ], [ 9.58238, -25.4895, 28.9951 ], [ 4.1479, 33.8878, 3.66959 ], [ 3.23672, 32.791, 4.76054 ], [ 3.5919, 33.4185, 1.93888 ], [ -11.5165, -11.7475, 11.6936 ], [ -12.0373, -13.5119, 11.1896 ], [ -10.6651, -11.2661, 10.1831 ], [ -5.42714, 4.83863, 12.8448 ], [ -3.89841, 5.5956, 13.6643 ], [ -4.95682, 2.88863, 13.0184 ], [ 25.8069, -15.1166, -0.660896 ], [ 25.4003, -13.6657, -1.5709 ], [ 24.5377, -16.2799, -0.763537 ], [ 19.6511, 8.72089, 44.5072 ], [ 19.8108, 7.63178, 46.1266 ], [ 17.993, 9.12727, 44.2201 ], [ 15.6429, 27.9716, 45.8349 ], [ 17.557, 28.0676, 46.1275 ], [ 15.1324, 26.1357, 46.373 ], [ -14.2999, 10.7173, 22.3587 ], [ -12.5648, 10.6263, 21.2266 ], [ -13.9603, 11.7044, 23.8373 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6548475640501036172323902783873084282602794474116538286081867931787315512665922720056727515073934831882351651101646089782030953126046134610090816539777542
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.0106223, -0.00657672, 0.0107204 ], [ 0.00332275, -0.00844517, 0.00590686 ], [ -0.0117353, 0.014489, -0.0192132 ], [ -0.0223074, 0.0272626, -0.0389308 ], [ 0.0148492, -0.0307675, 0.0169611 ], [ 0.00566201, 0.011201, 0.0247976 ], [ 0.0123187, 0.0425667, 0.00917021 ], [ -0.015033, -0.0120315, -0.0147485 ], [ 0.00128581, -0.0242791, 0.00579448 ], [ 0.00496577, -0.0106806, -0.0144452 ], [ -0.0242066, 0.00372381, 0.0373227 ], [ 0.0195296, 0.00600244, -0.0204124 ], [ 0.00717623, 0.0373124, 0.028114 ], [ -0.0207404, -0.028196, -0.0125718 ], [ 0.0114106, -0.00789606, -0.0145463 ], [ 0.0225148, 0.0387116, 0.00442219 ], [ -0.0360934, -0.035487, -0.024121 ], [ 0.00621865, 0.00381028, 0.0218457 ], [ 0.0265509, -0.0289519, -0.032686 ], [ 0.00187126, 0.0132479, 0.0231594 ], [ -0.0347167, 0.0119172, 0.0180095 ], [ -0.0988277, -0.024391, -0.0299683 ], [ 0.0613478, 0.013427, 0.0220537 ], [ 0.0366787, 0.0115362, 0.00583013 ], [ 0.014275, 0.00308229, -0.00681542 ], [ -0.0111858, -0.0118962, 0.00908049 ], [ -0.00687106, 0.00565017, -0.00256113 ], [ -0.0218431, 0.0218947, -0.0505246 ], [ 0.0257947, 0.00591866, 0.0146118 ], [ -0.0257184, -0.0312838, 0.039714 ], [ -0.00955868, -0.00586051, 0.0504579 ], [ 0.0284987, 0.00114938, -0.0383925 ], [ -0.0114577, 0.00251913, -0.0117979 ], [ 0.0043702, -0.0367777, -0.0336508 ], [ 0.0104484, 0.0256127, 0.0120254 ], [ -0.00766582, 0.0201386, 0.0206955 ], [ 0.0471772, 0.0778922, -0.00802653 ], [ 0.0273225, -0.0773416, -0.0111453 ], [ -0.0708365, -0.00091546, 0.0228976 ], [ 0.0105616, -0.0100726, -0.00770303 ], [ -0.00807977, 0.0143085, 0.0029507 ], [ -0.0105687, 0.00086942, 0.00194051 ], [ -0.00506005, 0.0745663, 0.0723839 ], [ -0.0136288, -0.00454632, -0.0551917 ], [ 0.0147318, -0.0695276, -0.0131928 ], [ 0.0601032, -0.0045009, -0.097989 ], [ -0.0563665, 0.00213631, 0.0654935 ], [ 0.00174156, -0.00476896, 0.0289973 ], [ -0.0356849, -0.0283438, 0.0781925 ], [ -0.0225419, -0.0242166, -0.068548 ], [ 0.0635828, 0.0473762, -0.0160988 ], [ 0.00187481, -0.0990268, -0.0124974 ], [ 0.00415207, 0.0127189, 0.00571402 ], [ -0.00317567, 0.0890547, 0.00851435 ], [ 0.00707057, -0.0319646, 0.0519491 ], [ 0.00993381, 0.0194964, -0.0143935 ], [ -0.0115727, 0.0114279, -0.0394917 ], [ 0.00172798, 0.0244076, 0.0780604 ], [ 0.0214138, -0.0199383, -0.0461904 ], [ -0.0346824, -0.00920866, -0.0357195 ], [ -0.0240785, -0.00087648, 0.0139861 ], [ 0.0184083, -0.0255289, -0.00381545 ], [ 0.00678009, 0.0205328, -0.0102207 ], [ -0.0583409, -0.0379983, 0.0500734 ], [ -0.0138307, 0.0109592, -0.0121463 ], [ 0.0650483, 0.0224266, -0.033652 ], [ 0.0136904, 0.0141345, -0.0251041 ], [ 0.00298394, 0.0277591, 0.00525536 ], [ 0.00111935, -0.0427011, 0.0155175 ], [ 0.0567806, 0.0181238, -0.0535681 ], [ -0.0538223, -0.00855979, 0.0761167 ], [ 0.00606471, -0.00887035, -0.0193143 ], [ 0.0617878, 0.0391338, 0.0521736 ], [ -0.00766278, 0.0100815, -0.0424912 ], [ -0.0511145, -0.058311, -0.016585 ], [ -0.132106, 0.0230431, -0.0137785 ], [ 0.0390958, 0.00478746, -0.0249078 ], [ 0.0990522, -0.0215952, 0.0318981 ], [ -0.0450109, -0.0277242, -0.108053 ], [ 0.0120171, 0.00253023, 0.0128986 ], [ 0.0268321, 0.0253992, 0.0990293 ], [ 0.0697906, -0.00192453, -0.00080416 ], [ -0.0792822, 0.00961327, 0.018784 ], [ 0.00693061, -0.0123939, -0.0187595 ], [ 0.00477788, -0.00236741, 0.0433396 ], [ -0.00728257, -0.0133495, -0.0240982 ], [ -0.00739787, 0.0169481, -0.0222164 ], [ 0.171316, 0.12315, 0.123379 ], [ -0.146992, -0.112695, -0.124218 ], [ -0.0282412, -0.0172796, 0.00737633 ], [ 0.0440225, -0.0402542, -0.00064459 ], [ 0.0252819, 0.0949616, 0.028735 ], [ -0.0573304, -0.0518274, -0.0339096 ], [ 0.00521497, 0.00176913, 0.0322532 ], [ 0.00020197, 0.0225061, -0.0184703 ], [ -0.00385171, -0.0282233, -0.0155812 ], [ -0.00423982, -0.00526364, -0.0212994 ], [ 0.0125867, -0.00635195, 0.0425515 ], [ -0.00856252, 0.0141852, -0.0203732 ], [ -0.0282497, -0.0358918, 0.0310035 ], [ -0.00287514, -0.0185351, -0.0179943 ], [ 0.0355328, 0.0488401, -0.00782808 ], [ 0.0215917, 0.0446537, 0.00652299 ], [ 0.00577702, -0.0222379, -0.00912543 ], [ -0.035605, -0.0161104, 0.00919274 ], [ -0.0225975, -0.0192646, 0.103685 ], [ 0.0261881, 0.00338761, -0.0942962 ], [ -0.00179173, 0.0205488, -0.00681548 ], [ -0.0499753, -0.0164602, 0.00436676 ], [ 0.0126514, 0.00135019, -0.0199399 ], [ 0.0453066, 0.0143915, 0.0140535 ], [ 0.0578302, 0.0347843, 0.05911 ], [ -0.0209155, 0.00549565, -0.0387463 ], [ -0.0342474, -0.039914, -0.0244163 ], [ 0.00004601, -0.0220907, 0.00989066 ], [ 0.0107028, 0.0163163, -0.00586396 ], [ -0.0133255, 0.00015103, -0.00989241 ], [ 0.0598847, -0.0292773, 0.0496165 ], [ -0.0375781, 0.0367242, 0.00290783 ], [ -0.0258103, -0.00542636, -0.0476474 ], [ -0.0510938, -0.00445121, 0.0596166 ], [ 0.0466615, 0.00622166, -0.0686269 ], [ 0.00653635, -0.00664487, 0.0170117 ], [ -0.0102266, 0.0209841, -0.057072 ], [ 0.00645948, -0.00006182, 0.0737629 ], [ 0.00249663, -0.0222026, -0.0297478 ], [ 0.00217172, 0.0510457, -0.0595905 ], [ -0.0256753, -0.0627413, 0.0198083 ], [ 0.0259823, 0.00402484, 0.0391234 ], [ 0.0894562, -0.0142419, -0.0200101 ], [ -0.085016, 0.0257762, -0.00159478 ], [ -0.00450533, -0.0159513, 0.0207162 ], [ -0.0478903, 0.0353214, 0.0946114 ], [ 0.0281294, -0.0512434, -0.0302031 ], [ 0.0231021, 0.0129413, -0.0687983 ], [ 0.0594725, -0.0401551, 0.028547 ], [ -0.0127012, 0.0193763, 0.0476615 ], [ -0.0290262, 0.029557, -0.0508223 ], [ 0.021274, 0.211892, 0.0825539 ], [ 0.0074608, -0.00384097, 0.0377143 ], [ -0.0318756, -0.210235, -0.105094 ], [ 0.00346187, 0.0301945, -0.0133227 ], [ 0.00233621, -0.0673128, -0.0025919 ], [ 0.00043101, 0.0413243, 0.00703205 ], [ -0.0572433, 0.0283618, -0.0385332 ], [ 0.00138425, -0.0127497, 0.0015722 ], [ 0.0548375, -0.015204, 0.0333948 ], [ 0.0758752, -0.0864648, 0.00610544 ], [ -0.0677519, 0.107754, -0.0105581 ], [ -0.0134766, -0.0179632, 0.00775109 ], [ 0.0629692, 0.120428, -0.0796101 ], [ 0.033366, -0.0224532, 0.0439697 ], [ -0.0985504, -0.0940954, 0.0391375 ], [ 0.0466639, -0.0405602, -0.0890179 ], [ -0.023552, 0.0122862, 0.0343784 ], [ -0.024963, 0.027094, 0.0378305 ], [ 0.0214241, -0.00007444, -0.0782833 ], [ 0.0454739, 0.00895029, 0.0118232 ], [ -0.068696, -0.00034778, 0.0593063 ], [ -0.0315965, -0.0286929, 0.0321319 ], [ -0.0296538, -0.0292858, -0.0218525 ], [ 0.056484, 0.0593825, -0.0177303 ], [ -0.0066554, 0.0254722, -0.0190518 ], [ 0.0100099, -0.00387384, 0.0118306 ], [ 0.00977327, -0.00304899, 0.00951807 ], [ 0.0138061, 0.00956165, 0.0104834 ], [ 0.0192484, 0.0297442, -0.00154588 ], [ -0.0311914, -0.0351953, -0.00709678 ], [ -0.0096726, 0.00557851, 0.00923271 ], [ 0.00600726, 0.0133916, -0.0118517 ], [ 0.00120297, -0.0206507, -0.00079076 ], [ 0.00229906, -0.00481907, -0.0204432 ], [ -0.00512873, -0.00849093, 0.00457254 ], [ -0.00259885, 0.0115464, 0.0149819 ], [ -0.021415, -0.04722, -0.00699431 ], [ 0.00395481, 0.0396727, 0.0199637 ], [ 0.0158367, 0.0166631, -0.00865456 ], [ 0.0298581, -0.054071, 0.0364093 ], [ -0.0155588, -0.00871011, -0.00830266 ], [ -0.0111903, 0.0623957, -0.0175917 ], [ 0.0491745, -0.0104019, 0.0230807 ], [ -0.00596478, 0.0425971, -0.0165863 ], [ -0.0378799, -0.0324325, -0.00388438 ], [ 0.070452, -0.0479294, 0.043563 ], [ -0.0120064, 0.027653, -0.0451774 ], [ -0.0630834, 0.00073988, -0.00156492 ], [ 0.0191993, -0.0576975, 0.0205917 ], [ -0.0456681, -0.00360557, -0.00364363 ], [ 0.0161898, 0.0506717, -0.0199134 ], [ 0.0494076, -0.00339366, -0.0455154 ], [ -0.0516727, 0.00164103, 0.0403708 ], [ 0.00197815, -0.00088969, -0.00141367 ] ]
null
[]
null
null
null
-1,103.40193
null
0.056751
0.244413
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:38:28
7427755139573851387868074448806380125646141530461592932190722704414235075193198730160284973699374850796744269514993623304388361093931635892732863017351268
PO_7427755139573851387868074
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
3765353893019529984853421659946862963742330818120272690242244798833261594613577001027821595609470106302347025616585681581292516012569743868788796584816911
CO_3765353893019529984853421
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.49594, 0, 0 ], [ -0.000001, 24.49594, 0 ], [ -0.000001, -0.000001, 24.49594 ] ]
[ [ 25.0359, -1.19507, -35.4962 ], [ 23.2397, -1.59775, -35.2319 ], [ 25.7562, -2.80079, -36.2474 ], [ 51.8978, 48.4039, -1.04263 ], [ 50.5985, 49.6939, -1.10886 ], [ 52.065, 48.1612, -2.86638 ], [ 12.6301, 1.11113, 18.0708 ], [ 12.499, 2.5372, 19.048 ], [ 13.7163, -0.092446, 19.1735 ], [ -2.42107, -13.5535, -1.63871 ], [ -1.70825, -13.9651, -3.30315 ], [ -2.04051, -11.8372, -1.3009 ], [ 6.38859, 36.2859, 17.339 ], [ 7.04787, 36.26, 19.018 ], [ 6.37099, 34.7719, 16.5019 ], [ -6.88825, 12.1779, 6.75064 ], [ -7.95924, 13.6205, 6.4805 ], [ -7.08928, 11.2918, 5.24214 ], [ 44.3068, 29.6655, 13.1826 ], [ 45.7734, 28.6956, 12.5157 ], [ 42.7065, 28.4601, 13.801 ], [ 2.12886, -36.9831, 9.04718 ], [ 2.4469, -38.7347, 8.37667 ], [ 2.96658, -37.1432, 10.7707 ], [ 34.7875, -33.7225, 16.0765 ], [ 33.6055, -35.2702, 15.9924 ], [ 36.2105, -34.6637, 15.9772 ], [ 10.6105, -27.9328, -25.1841 ], [ 12.6409, -28.0083, -25.1761 ], [ 9.59842, -28.9469, -24.1029 ], [ -12.8377, 6.12148, 8.52099 ], [ -11.6419, 7.44656, 9.16665 ], [ -14.4826, 5.93095, 9.15645 ], [ -10.0331, 28.4067, 50.0774 ], [ -11.2264, 27.1858, 50.4347 ], [ -8.71124, 27.261, 49.9349 ], [ 10.9972, -30.7016, -18.0456 ], [ 9.49065, -31.1192, -19.5982 ], [ 9.88643, -30.6908, -16.7851 ], [ 27.2834, 13.7154, 38.2129 ], [ 25.4845, 13.5717, 38.7132 ], [ 28.4332, 13.2916, 39.6415 ], [ 2.88032, -1.05099, 4.46868 ], [ 3.98176, -0.113547, 5.6964 ], [ 3.84706, -0.957141, 3.00022 ], [ -34.6778, 26.0741, 33.2915 ], [ -32.7287, 26.2382, 33.0864 ], [ -35.246, 27.719, 33.6162 ], [ -31.8053, 11.1315, 23.017 ], [ -32.6444, 10.8465, 21.3641 ], [ -29.8379, 10.9661, 22.7369 ], [ -21.3669, 64.1388, -19.846 ], [ -21.3899, 63.4416, -18.1503 ], [ -21.1443, 62.7544, -20.9801 ], [ 68.6812, 21.8001, 38.3081 ], [ 67.3041, 22.9238, 38.2955 ], [ 69.0562, 21.6181, 40.0156 ], [ 59.4516, -11.4629, 0.716075 ], [ 58.362, -12.2903, -0.279992 ], [ 60.9958, -12.5536, 0.996459 ], [ 28.196, 18.892, -12.2858 ], [ 30.0528, 19.2015, -12.2143 ], [ 27.7558, 17.2748, -11.7484 ], [ -17.8036, 6.46105, 64.9364 ], [ -15.8116, 6.53629, 64.9244 ], [ -18.0727, 5.14033, 66.0354 ], [ 10.0749, 1.5146, 1.56643 ], [ 10.2662, 0.615329, 2.9847 ], [ 9.97498, -0.314915, 0.443851 ], [ 43.5895, 0.763498, 34.1337 ], [ 44.9617, 1.78594, 34.3917 ], [ 44.7182, -0.269843, 32.9308 ], [ -2.62879, 63.0951, 34.2147 ], [ -3.75159, 62.3265, 32.8957 ], [ -0.805596, 62.6854, 34.0606 ], [ 8.11589, 36.7838, 11.5525 ], [ 8.00445, 35.9154, 9.83253 ], [ 7.51853, 38.5606, 11.8178 ], [ -14.4387, 19.3731, 18.746 ], [ -14.5331, 17.2094, 18.3872 ], [ -15.0734, 19.4897, 20.6043 ], [ 28.1349, 34.811, 50.9856 ], [ 29.0871, 33.5037, 52.4015 ], [ 27.0042, 33.8913, 50.2118 ], [ 6.91781, 28.8198, 20.8597 ], [ 8.70426, 28.6224, 21.1349 ], [ 6.34563, 27.4176, 21.4246 ], [ 3.63203, -24.4807, 17.5575 ], [ 2.27934, -25.3595, 16.3878 ], [ 5.43438, -25.1315, 17.0223 ], [ 1.03902, 18.7587, 0.746131 ], [ 1.61854, 18.4281, 2.56886 ], [ 2.02169, 20.6422, 0.381684 ], [ -0.429199, 3.22311, 11.0076 ], [ -0.406294, 3.85454, 9.33771 ], [ 0.097432, 1.43876, 11.1416 ], [ -36.3785, 54.18, -27.9112 ], [ -35.6378, 55.5929, -28.7203 ], [ -34.9578, 53.7094, -26.5177 ], [ 9.1429, 55.1521, -20.3367 ], [ 10.3944, 55.5197, -18.8103 ], [ 9.45646, 54.274, -21.7098 ], [ -40.9845, 41.3715, 2.74884 ], [ -40.3774, 40.0257, 1.55789 ], [ -42.6827, 40.5695, 3.35482 ], [ 14.7262, 33.5834, 18.1738 ], [ 16.5742, 33.9267, 17.8737 ], [ 13.8526, 34.2963, 16.5377 ], [ -16.614, -13.4223, 6.48674 ], [ -16.5289, -11.9102, 5.35377 ], [ -15.6604, -14.688, 5.76759 ], [ -49.0457, 4.21938, 17.4328 ], [ -47.5216, 2.88192, 17.2627 ], [ -50.0738, 4.28589, 15.9606 ], [ -20.8006, -17.0016, 31.4064 ], [ -19.5239, -18.1157, 32.2688 ], [ -22.0125, -18.349, 31.1544 ], [ 17.5702, 15.6779, 25.1405 ], [ 17.1223, 15.8562, 26.9668 ], [ 16.8455, 14.0521, 24.2732 ], [ -18.4838, -0.705381, 33.681 ], [ -16.6263, -0.585424, 33.2526 ], [ -18.4933, -2.39889, 35.2548 ], [ 40.4045, 8.9593, 34.9603 ], [ 41.9976, 7.88371, 35.5007 ], [ 41.0988, 10.2721, 33.9741 ], [ -4.38974, -31.3625, -6.30155 ], [ -3.65037, -31.848, -4.67777 ], [ -3.78855, -32.2026, -7.76646 ], [ 55.5372, -19.9798, -14.0931 ], [ 54.7614, -19.3218, -12.5727 ], [ 55.1634, -21.8636, -13.9514 ], [ 8.50239, -1.596, 15.5685 ], [ 9.86946, -0.261668, 16.0012 ], [ 8.98305, -2.79672, 16.8701 ], [ -33.2297, -4.00376, 48.4009 ], [ -32.7692, -3.62224, 46.3517 ], [ -32.8386, -5.7449, 48.8386 ], [ 12.5452, -13.4677, -10.7463 ], [ 10.74, -13.2491, -11.679 ], [ 13.7177, -13.5371, -12.1163 ], [ 19.8183, 18.8987, 9.32223 ], [ 19.5354, 20.128, 10.7957 ], [ 21.0382, 17.8091, 10.1204 ], [ 14.9947, 20.5289, -5.36731 ], [ 13.2775, 19.7658, -5.33389 ], [ 16.4733, 19.3387, -5.83149 ], [ 21.5698, 46.9931, 30.3319 ], [ 20.7514, 45.6461, 30.9244 ], [ 23.4996, 47.1038, 30.2549 ], [ -10.0292, 9.58246, 2.68765 ], [ -9.09697, 9.6798, 1.08993 ], [ -10.5939, 8.00065, 2.65403 ], [ 15.7625, -23.0282, 13.9785 ], [ 14.9369, -23.0842, 12.4562 ], [ 14.4563, -23.2205, 15.2861 ], [ -2.19316, 13.5045, 39.0886 ], [ -3.04979, 11.9709, 39.6269 ], [ -2.25513, 13.764, 37.337 ], [ 46.3961, 40.7836, -1.78313 ], [ 47.861, 41.525, -0.546194 ], [ 44.9311, 40.5093, -1.02933 ], [ 25.1416, 8.56575, -30.3022 ], [ 26.679, 9.49572, -30.5271 ], [ 25.4706, 6.7199, -30.579 ], [ -13.6457, 48.1314, 6.54062 ], [ -12.147, 48.7865, 7.20726 ], [ -13.5216, 46.2517, 6.12786 ], [ 8.7092, -29.6604, 36.8004 ], [ 9.25314, -31.1524, 38.0173 ], [ 8.9078, -27.9979, 37.4687 ], [ 0.109512, 28.1438, 5.89416 ], [ 0.430759, 26.4878, 5.53553 ], [ -0.439989, 29.3127, 4.24301 ], [ -8.28787, -7.41583, 5.80158 ], [ -10.0007, -7.09908, 6.14122 ], [ -7.10281, -6.96121, 7.28893 ], [ -4.66871, 9.051, 17.111 ], [ -3.10901, 9.08959, 18.2246 ], [ -4.04712, 7.52024, 16.0451 ], [ 23.8328, -17.7504, 1.60805 ], [ 23.4682, -19.042, 0.324897 ], [ 22.8226, -16.3951, 1.30548 ], [ 22.3502, 2.59016, 47.7375 ], [ 20.8765, 1.75289, 48.591 ], [ 21.5734, 2.54997, 45.855 ], [ 18.5583, 24.3711, 50.3825 ], [ 19.5516, 23.2349, 51.6976 ], [ 17.3191, 23.5519, 49.6719 ], [ -17.0021, 9.94545, 22.2839 ], [ -16.5059, 8.27678, 21.7814 ], [ -18.4967, 9.71724, 23.3681 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4685157286437795040815102335828783939468195946760921360746424345069344005179318468626106380903801266144714339483838789454699134741323377592712188120510626
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.00648211, -0.036509, -0.0105997 ], [ 0.0120972, 0.00367696, -0.00640414 ], [ -0.00468593, 0.0244369, 0.0143274 ], [ -0.00574749, 0.00418651, -0.0242259 ], [ -0.00338159, -0.00350194, 0.0133725 ], [ 0.00798197, -0.00621052, 0.00671646 ], [ 0.0362302, -0.092014, -0.00183642 ], [ -0.00418158, 0.0592185, 0.0351395 ], [ -0.0343523, 0.0282275, -0.0387247 ], [ 0.00078254, -0.0304391, -0.0166521 ], [ 0.00369989, 0.00320454, 0.0197592 ], [ 0.00579211, 0.027872, -0.00295711 ], [ -0.00381575, 0.0715569, 0.00057559 ], [ -0.00159666, -0.0190283, 0.0104349 ], [ 0.00552222, -0.057512, -0.0120925 ], [ 0.00884989, 0.0102672, 0.0269762 ], [ -0.00004157, 0.0147705, 0.00130036 ], [ -0.00409808, -0.0245678, -0.0265546 ], [ -0.0471539, -0.0340814, 0.028372 ], [ -0.0194214, 0.00406584, 0.00501255 ], [ 0.0633308, 0.0326942, -0.0287054 ], [ 0.0255206, -0.0344979, 0.0276813 ], [ -0.00419133, 0.0238251, -0.0016244 ], [ -0.0199465, 0.0169166, -0.0319079 ], [ -0.0901049, -0.0121946, 0.00340235 ], [ 0.00629094, 0.0409121, 0.00807122 ], [ 0.0768428, -0.0294078, -0.00980873 ], [ 0.0347978, 0.0283924, -0.0226872 ], [ -0.0436374, -0.0188401, 0.0160187 ], [ 0.0124451, -0.0134664, 0.0156012 ], [ 0.0491337, 0.0186566, -0.0182404 ], [ -0.0273682, -0.0185004, 0.00167155 ], [ -0.0214409, 0.00485884, 0.0272818 ], [ 0.0266052, 0.0388985, -0.0124581 ], [ -0.0643349, -0.0225525, 0.0116143 ], [ 0.0501825, -0.010901, 0.00370628 ], [ -0.00428846, -0.00790779, -0.119597 ], [ 0.058763, 0.00046994, 0.0325696 ], [ -0.0503397, 0.00234252, 0.0863068 ], [ 0.0184261, -0.00140766, 0.0187014 ], [ 0.0131529, -0.00342648, 0.00965485 ], [ -0.0251518, 0.0058924, -0.0166661 ], [ 0.00578008, 0.0213225, 0.0520856 ], [ -0.0189836, -0.0254005, -0.0138405 ], [ 0.0113551, 0.00180328, -0.0325594 ], [ 0.0642238, -0.0123626, 0.00159053 ], [ -0.0445198, -0.0113161, 0.00732567 ], [ -0.0171849, 0.0286788, -0.00497461 ], [ 0.0160421, -0.00851789, -0.0310814 ], [ 0.0101801, 0.00251238, 0.0222872 ], [ -0.0374095, 0.00235776, 0.0069085 ], [ 0.0121814, 0.0163538, 0.00334098 ], [ -0.00247587, -0.00556328, -0.00287648 ], [ -0.00819138, -0.0182836, -0.00273678 ], [ 0.0161991, -0.00669455, -0.0203107 ], [ -0.0223241, 0.024431, -0.00720128 ], [ 0.00416172, -0.016841, 0.0353974 ], [ 0.082581, 0.0300177, 0.0515638 ], [ -0.0471329, -0.0543986, -0.052731 ], [ -0.0353014, 0.0190994, 0.00061236 ], [ 0.00773184, 0.0525338, -0.0149702 ], [ -0.0169531, -0.0220441, 0.00461897 ], [ -0.00029214, -0.0369749, 0.0124219 ], [ 0.0835424, 0.0407415, -0.0384255 ], [ -0.0697541, -0.00160342, -0.00309697 ], [ -0.012491, -0.0361547, 0.0383991 ], [ -0.0135081, -0.0470491, -0.12389 ], [ 0.00817034, -0.0322331, 0.097784 ], [ 0.00526373, 0.0684905, 0.0254747 ], [ 0.0148676, -0.0566029, -0.0450557 ], [ 0.0316878, 0.0532402, 0.0262963 ], [ -0.0413642, 0.00438152, 0.00972734 ], [ -0.0012654, -0.00009044, -0.0128065 ], [ 0.0262255, 0.00870562, 0.0200188 ], [ -0.0203166, -0.0110932, -0.0187306 ], [ -0.00141276, -0.00069295, 0.00095956 ], [ -0.00852641, 0.0418182, 0.0185041 ], [ 0.00839004, -0.0428012, -0.0269225 ], [ -0.0246836, -0.0854155, 0.0555445 ], [ 0.00498705, 0.0813622, -0.0047212 ], [ 0.0238069, 0.00662261, -0.04887 ], [ 0.134608, 0.01733, 0.105425 ], [ -0.0460579, 0.0537432, -0.0532857 ], [ -0.0870434, -0.0717199, -0.0494845 ], [ 0.0634268, 0.12303, -0.0526132 ], [ 0.00692581, 0.00775049, 0.0000131 ], [ -0.0660152, -0.132959, 0.0556325 ], [ 0.00446375, -0.0353612, -0.0304919 ], [ 0.0466572, 0.0226615, 0.0244152 ], [ -0.0527304, 0.018719, 0.00495278 ], [ 0.0640898, 0.0731439, 0.0391278 ], [ -0.0167474, 0.00108202, -0.0472626 ], [ -0.0493182, -0.0756749, 0.00563439 ], [ -0.00732352, -0.0174273, 0.0340929 ], [ 0.00708486, -0.00143532, -0.0266399 ], [ -0.00003616, 0.0200342, -0.00230879 ], [ 0.0394511, -0.0300728, 0.0482537 ], [ 0.00686506, 0.0205081, -0.0194145 ], [ -0.0592611, 0.0132238, -0.0307215 ], [ -0.0178798, 0.0947178, 0.135424 ], [ -0.0194653, -0.03673, -0.0587403 ], [ 0.0409392, -0.0619621, -0.0766696 ], [ -0.0540652, -0.0346229, -0.00432851 ], [ 0.0132543, 0.0167177, 0.0227401 ], [ 0.0338319, 0.0326723, -0.00771893 ], [ 0.00566789, 0.0330151, -0.0432542 ], [ -0.0278416, -0.0149904, -0.00072709 ], [ 0.0214469, -0.0198453, 0.0413464 ], [ -0.0234739, 0.0661529, 0.00645067 ], [ 0.00446026, -0.0338671, 0.0226377 ], [ 0.0219483, -0.0315386, -0.0289845 ], [ 0.0535675, -0.0627097, 0.0117718 ], [ -0.0525866, 0.0391877, -0.00245116 ], [ 0.0042368, -0.005229, -0.0133334 ], [ 0.0165834, -0.0314837, 0.0124563 ], [ -0.00927962, 0.0263619, -0.00886713 ], [ -0.00980099, 0.00384618, -0.00747178 ], [ -0.0295897, -0.0246067, 0.00353444 ], [ 0.00357082, -0.00800642, -0.0256466 ], [ 0.0190233, 0.0345574, 0.0307448 ], [ 0.0292588, -0.0694494, 0.0742699 ], [ -0.024916, -0.00757705, -0.00126315 ], [ -0.00159011, 0.0854233, -0.082375 ], [ 0.0430805, -0.054809, 0.0314846 ], [ -0.0539982, 0.0317995, -0.0127381 ], [ 0.0114433, 0.0178405, -0.0240092 ], [ -0.026079, 0.0285297, 0.0043807 ], [ 0.0110496, -0.00654712, -0.00943855 ], [ 0.0104949, -0.0159097, 0.00192583 ], [ -0.0116176, -0.0331821, 0.0119514 ], [ 0.00614042, 0.0024808, -0.00263601 ], [ 0.00857297, 0.0322605, -0.0122442 ], [ 0.035947, 0.0574668, 0.0167808 ], [ -0.0365054, -0.0295171, -0.0130386 ], [ -0.00180788, -0.0174488, 0.00241079 ], [ 0.00362085, 0.0332495, -0.058105 ], [ -0.0300858, -0.0285859, 0.0698454 ], [ 0.0069439, -0.0019747, -0.00660403 ], [ -0.0617227, 0.00879164, -0.0130251 ], [ 0.0480149, 0.0013071, 0.0280869 ], [ 0.0112533, -0.00816792, -0.00186152 ], [ -0.00579901, 0.0366192, 0.0413695 ], [ -0.00026156, -0.0249656, -0.0350593 ], [ -0.00061579, -0.0142454, -0.0123832 ], [ 0.0470761, -0.0178141, -0.0142264 ], [ 0.0127671, -0.00131868, -0.00523431 ], [ -0.0442475, 0.0215398, 0.00443378 ], [ 0.0780737, 0.107948, -0.0483576 ], [ -0.0194645, -0.0885143, 0.0387252 ], [ -0.0534796, -0.0250883, 0.00374313 ], [ 0.0357034, 0.0855505, -0.0175404 ], [ 0.00316963, 0.00614801, 0.00818328 ], [ -0.0350991, -0.090997, 0.00620955 ], [ 0.021789, 0.00140791, 0.0595122 ], [ -0.0230652, -0.00486269, -0.0557029 ], [ 0.0107018, 0.00532283, -0.00219159 ], [ 0.00760036, 0.00077315, 0.0538298 ], [ 0.0016945, 0.00633441, -0.0101935 ], [ -0.0223028, -0.00620503, -0.0363598 ], [ 0.147297, 0.0240073, -0.0237442 ], [ -0.0506325, -0.0109131, -0.0373562 ], [ -0.0901426, -0.00780925, 0.064435 ], [ 0.00260355, 0.00849532, 0.00843554 ], [ -0.00094345, -0.00075375, -0.00028851 ], [ -0.0100072, 0.0199886, -0.00242614 ], [ -0.0539738, -0.0530903, -0.0345565 ], [ 0.0350415, 0.00986352, 0.0148259 ], [ 0.00705574, 0.0371912, 0.017156 ], [ 0.00789187, -0.0757988, 0.00220921 ], [ -0.0108806, 0.0626576, -0.0299722 ], [ 0.0133714, 0.005057, 0.0266157 ], [ -0.03321, 0.103542, -0.0308396 ], [ 0.0109364, -0.0478729, -0.0278338 ], [ 0.0192718, -0.0456782, 0.0495827 ], [ 0.0591884, -0.00582666, 0.0195439 ], [ -0.0286633, 0.0126627, 0.0131574 ], [ -0.0339821, -0.00348797, -0.0328928 ], [ 0.0679081, -0.0410337, -0.00274919 ], [ -0.0320392, 0.00513883, -0.0207974 ], [ -0.0332897, 0.0376488, 0.013871 ], [ 0.0397156, -0.0632605, 0.0121748 ], [ -0.00343826, 0.0085547, 0.00434193 ], [ -0.0385067, 0.0481701, -0.01377 ], [ -0.0570343, -0.0139134, -0.0690087 ], [ 0.0209291, 0.0049991, 0.00314797 ], [ 0.0413685, 0.00787084, 0.068783 ], [ 0.130115, 0.0478077, 0.0915782 ], [ -0.036748, 0.0365765, -0.042851 ], [ -0.0869254, -0.0825506, -0.0466405 ], [ -0.0161522, 0.00225285, 0.00520006 ], [ -0.00135616, -0.00226683, 0.0024472 ], [ 0.0137031, 0.0028705, -0.00587319 ] ]
null
[]
null
null
null
-1,103.48191
null
0.054395
0.171855
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:49:17
3063468542426505997323852641610632449544892096881308500779006614464773893801108994431341840790362594961497999600963937523311025473917785667829925320380125
PO_3063468542426505997323852
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
3767530481536228253218945110762123167775115140841385325311162878465999714138434753166936720479640591391669837297403884528261473934570602488332069231844711
CO_3767530481536228253218945
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.29054, 0, 0 ], [ -0.000001, 24.29054, 0 ], [ -0.000001, -0.000001, 24.29054 ] ]
[ [ 21.211, 20.0502, 7.73609 ], [ 21.6746, 19.9683, 5.98238 ], [ 19.6986, 18.9764, 7.77033 ], [ 15.1724, 3.52914, 17.0706 ], [ 16.6909, 3.13647, 16.1438 ], [ 15.582, 3.99497, 18.821 ], [ 11.9693, 0.330024, 20.0921 ], [ 11.478, 0.997871, 21.9062 ], [ 13.2406, 1.53227, 19.6032 ], [ 14.4748, 14.3352, 9.27328 ], [ 15.7188, 13.3398, 8.63154 ], [ 14.6781, 16.1945, 8.83592 ], [ 18.3201, 12.3844, 6.88031 ], [ 17.9942, 11.0348, 5.76408 ], [ 18.3926, 13.8941, 5.9765 ], [ 1.74966, 21.8842, 22.3873 ], [ 1.3092, 20.7141, 21.0554 ], [ 3.28903, 21.484, 23.3066 ], [ 5.14889, 10.3582, 11.0736 ], [ 3.88471, 10.6612, 12.3178 ], [ 6.63947, 10.645, 12.1936 ], [ 7.94817, 0.519236, 4.93966 ], [ 9.70662, 0.075596, 4.71837 ], [ 7.56453, 2.3034, 5.42043 ], [ 21.192, 5.28391, 13.1478 ], [ 22.047, 5.98676, 14.5543 ], [ 21.7022, 3.5108, 13.5222 ], [ 1.69374, 0.569843, 5.45543 ], [ 1.92022, 23.1022, 5.80513 ], [ 2.7262, 0.914887, 4.06277 ], [ 0.486996, 14.9689, 11.7017 ], [ 0.552476, 13.5252, 10.8591 ], [ 1.05831, 14.9815, 13.5345 ], [ 4.42376, 3.75695, 10.5881 ], [ 4.70401, 4.06155, 12.422 ], [ 4.5919, 1.92902, 10.2638 ], [ 15.8933, 22.7448, 0.775814 ], [ 15.5922, 0.274315, 0.936135 ], [ 16.7812, 22.3754, 23.5254 ], [ 11.4202, 3.40846, 0.292377 ], [ 9.79736, 3.0134, -0.44227 ], [ 11.8674, 2.14325, 1.54766 ], [ 20.6168, 5.34474, 4.20628 ], [ 20.6416, 3.5861, 3.59068 ], [ 21.5506, 5.35617, 5.85955 ], [ 7.74548, 7.40741, 18.3232 ], [ 8.59562, 8.72384, 17.3052 ], [ 8.29222, 5.89918, 17.2897 ], [ 18.5431, 0.462091, 6.17637 ], [ 16.9554, 23.9037, 6.27158 ], [ 19.8828, -0.445148, 7.24754 ], [ 12.7235, 0.401296, 11.8897 ], [ 13.1948, -0.853405, 13.1794 ], [ 11.1737, 1.28256, 12.3406 ], [ 21.6449, 0.394767, 1.80522 ], [ 20.2792, 24.1978, 2.86371 ], [ 23.2264, -0.420241, 3.2074 ], [ 7.17754, 18.1633, 20.9511 ], [ 8.16895, 18.7468, 22.1092 ], [ 6.18534, 16.8589, 21.6848 ], [ 8.38934, 11.8295, 15.6559 ], [ 9.287, 12.9254, 14.6804 ], [ 6.85634, 12.8406, 16.0448 ], [ 6.40126, 9.95199, 5.87096 ], [ 8.13969, 10.4436, 5.52071 ], [ 6.2257, 10.3314, 7.5861 ], [ 8.02249, 4.97144, 7.12697 ], [ 7.51495, 6.57501, 6.39986 ], [ 7.01077, 4.72955, 8.47624 ], [ 4.2555, 22.0423, 13.1147 ], [ 4.25887, 23.4731, 14.3802 ], [ 5.22062, 20.6559, 14.0792 ], [ 13.8429, 15.5014, 0.79244 ], [ 13.2261, 13.826, 0.482981 ], [ 14.1545, 16.4174, 23.4771 ], [ 7.09675, 17.9099, 15.8259 ], [ 10.73, 11.4055, 11.1975 ], [ 7.61414, 18.0781, 17.702 ], [ 23.7591, 9.16269, 16.7255 ], [ 0.106317, 10.3503, 15.4091 ], [ 22.9723, 10.4601, 17.8218 ], [ 10.2785, 4.28225, 14.8567 ], [ 11.8841, 3.79884, 15.7749 ], [ 10.8436, 6.03377, 14.4681 ], [ 20.5312, 0.828753, 15.9402 ], [ 20.5168, -0.475223, 14.8486 ], [ 20.1141, 0.103354, 17.5442 ], [ 21.0189, 10.4572, 20.3133 ], [ 19.1506, 10.4193, 19.8756 ], [ 21.5731, 9.33862, 21.8283 ], [ 17.4545, 19.0438, 18.3835 ], [ 17.8174, 20.6988, 19.0308 ], [ 15.536, 19.0546, 18.6103 ], [ 0.030918, 5.48301, 8.67827 ], [ 23.056, 5.38238, 10.0773 ], [ 1.71899, 4.80499, 8.93234 ], [ 16.154, 11.7292, 14.9547 ], [ 18.1238, 12.326, 14.891 ], [ 15.7548, 11.5583, 13.2019 ], [ 6.73202, 20.1815, 8.0007 ], [ 6.96579, 21.8667, 7.3307 ], [ 5.25656, 20.3618, 9.26914 ], [ 18.8905, 15.4655, 2.96688 ], [ 17.5267, 15.6532, 1.74424 ], [ 20.2194, 14.938, 1.83951 ], [ 12.7826, 4.79749, 7.92254 ], [ 13.4407, 3.37739, 8.84409 ], [ 10.9249, 4.97983, 7.89108 ], [ 0.296191, 19.1616, 3.17224 ], [ 0.25846, 17.5528, 3.06001 ], [ 1.05813, 20.1728, 2.00624 ], [ 12.2292, 9.81812, 11.12 ], [ 11.667, 10.8016, 9.6822 ], [ 12.2341, 8.35711, 10.6181 ], [ 16.6576, 9.18453, 19.8248 ], [ 16.1541, 10.3141, 18.4686 ], [ 15.6077, 10.5067, 22.2215 ], [ -0.584518, 10.6652, 8.14801 ], [ 21.9613, 10.5502, 8.03377 ], [ -0.015349, 9.17609, 7.46359 ], [ 19.8951, 15.0199, 12.964 ], [ 21.4892, 15.0259, 11.7233 ], [ 18.1987, 15.4847, 12.6837 ], [ 16.3464, 19.3618, 12.3345 ], [ 14.7355, 18.5649, 12.7459 ], [ 17.4483, 20.213, 15.0106 ], [ 5.96899, 21.0311, 1.0131 ], [ 6.61161, 22.3098, 2.14063 ], [ 6.24305, 19.4234, 1.92758 ], [ 11.9837, 19.1388, 9.24688 ], [ 12.5017, 19.8799, 10.7527 ], [ 10.1697, 19.4203, 9.13275 ], [ 19.2371, 4.15556, 22.3856 ], [ 19.9679, 3.12816, 23.7344 ], [ 19.6289, 5.92749, 22.4209 ], [ 12.5244, 15.2594, 14.5405 ], [ 14.8038, 14.1551, 15.089 ], [ 13.4508, 15.0387, 12.3297 ], [ 7.27498, 16.7871, 3.78923 ], [ 8.78389, 15.8988, 4.58992 ], [ 6.10265, 16.4443, 5.11098 ], [ 22.5098, 21.879, 12.6232 ], [ 21.8178, 21.2011, 11.0515 ], [ -0.085154, 22.364, 12.1631 ], [ 0.728592, 13.8298, 3.38868 ], [ 0.674532, 13.4175, 5.19517 ], [ 2.46644, 14.0463, 2.95792 ], [ 8.47285, 9.01658, 23.6324 ], [ 8.29126, 8.21928, 22.0571 ], [ 7.65295, 7.77346, 0.429962 ], [ 16.0677, 7.72836, 4.59696 ], [ 17.3422, 7.20123, 3.54998 ], [ 15.2853, 6.56059, 5.84669 ], [ 23.8107, 8.23449, 0.877206 ], [ 23.3418, 7.36382, 2.38369 ], [ 23.7708, 9.993, 1.21567 ], [ 5.58582, 13.6822, -0.263859 ], [ 6.55716, 14.7115, 1.08455 ], [ 6.35939, 12.122, 0.268382 ], [ 12.5495, 19.4504, 20.5325 ], [ 11.7761, 20.8687, 20.4089 ], [ 8.4227, 17.0186, 18.3035 ], [ 0.057325, 18.3265, 18.8779 ], [ 23.5694, 19.1561, 17.4254 ], [ 22.2208, 17.3315, 20.4486 ], [ 20.6126, 15.6168, 20.9936 ], [ 20.596, 14.2969, 20.1436 ], [ 19.1346, 16.8655, 20.1707 ], [ 13.1685, 10.5018, 1.16916 ], [ 11.7809, 10.4451, -0.193166 ], [ 13.4932, 8.78641, 1.5917 ], [ 3.76373, 1.21119, 17.5898 ], [ 3.41028, 3.02561, 17.4017 ], [ 2.64077, 0.65262, 18.9556 ], [ 11.2593, 13.5916, 5.08999 ], [ 12.7272, 13.2471, 5.9194 ], [ 11.6519, 12.7955, 3.41767 ], [ 4.52572, 4.08519, 0.118642 ], [ 3.30424, 5.2077, -0.494147 ], [ 4.41696, 2.36128, -0.438451 ], [ 3.42799, 14.904, 16.8001 ], [ 5.17298, 15.8334, 17.0796 ], [ 2.40367, 15.0882, 18.1782 ], [ 20.1184, 22.898, 20.9352 ], [ 18.8785, -0.340954, 21.7174 ], [ 21.1611, 22.5041, 22.3483 ], [ 3.55201, 6.07578, 15.5462 ], [ 5.00807, 6.48616, 16.79 ], [ 2.31861, 7.14071, 16.3336 ], [ 12.5287, 22.2325, 4.27597 ], [ 12.7818, 21.2931, 5.75966 ], [ 13.5374, 21.9762, 3.09517 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
423164185995994148745835575271159884991188184573284370635525721684109334205830272964296012168260100611711248453061789327446217899180390991547851365473693
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.0246262, -0.0146786, -0.0053664 ], [ 0.0113629, -0.00142774, -0.00402359 ], [ 0.0165041, 0.0137943, 0.00632495 ], [ -0.00804302, 0.00667895, 0.0173477 ], [ 0.00519053, 0.00022489, 0.0067973 ], [ 0.00981994, 0.00139596, -0.0255918 ], [ -0.0200116, 0.0339708, 0.0623862 ], [ 0.0232729, -0.0263053, -0.066937 ], [ -0.00406198, -0.00745414, -0.00422518 ], [ -0.066766, 0.0745174, 0.0327728 ], [ 0.0692475, -0.0335239, -0.0299526 ], [ -0.00784838, -0.0418114, 0.00583081 ], [ -0.00113384, -0.0230924, 0.0510535 ], [ -0.00790505, -0.0140537, -0.0169517 ], [ 0.00849081, 0.0239858, -0.0334872 ], [ -0.00417216, 0.0242048, 0.017877 ], [ 0.00520458, -0.0160303, -0.00747243 ], [ -0.00190309, -0.00654711, -0.0154951 ], [ 0.0428475, 0.00540441, 0.0191857 ], [ -0.014588, -0.00141441, -0.00179539 ], [ -0.024407, -0.0067794, -0.0145934 ], [ -0.023155, 0.003027, -0.0020562 ], [ 0.00107175, 0.00819865, 0.00474623 ], [ 0.0237065, -0.026584, -0.00767869 ], [ 0.0120383, -0.0404557, -0.00475174 ], [ 0.00452533, 0.024551, 0.0122096 ], [ -0.0196363, 0.0189331, -0.00948469 ], [ -0.0237273, -0.00844601, 0.0165949 ], [ 0.00514827, -0.00598145, 0.0020497 ], [ 0.0193825, 0.00734354, -0.0206716 ], [ -0.00586973, 0.0977914, 0.0767424 ], [ 0.0133692, -0.0929353, -0.0397421 ], [ -0.00498722, -0.00731268, -0.0411736 ], [ 0.0198669, -0.0229297, 0.0150556 ], [ -0.0117328, -0.00369099, -0.0238773 ], [ -0.00386346, 0.0204046, 0.0123662 ], [ 0.00412369, 0.0214057, 0.00796761 ], [ 0.0112176, -0.0209074, -0.012078 ], [ -0.0124405, -0.00008811, 0.00343915 ], [ 0.00677502, -0.00428127, 0.00312617 ], [ 0.00031541, 0.00078243, 0.0138559 ], [ -0.0148697, 0.00796314, -0.00763641 ], [ 0.0208676, -0.0085122, 0.0179323 ], [ 0.00699984, 0.0187978, 0.0126724 ], [ -0.0140083, -0.00862039, -0.0289962 ], [ 0.024817, -0.0179167, -0.0315305 ], [ -0.0176273, -0.00031636, 0.0174406 ], [ -0.00351103, 0.013734, 0.0258425 ], [ 0.0403935, -0.0102836, 0.021041 ], [ 0.0015064, -0.00864252, 0.00730729 ], [ -0.0471325, 0.0163089, -0.0251662 ], [ 0.00039241, -0.00823548, 0.00431093 ], [ -0.0116098, 0.0211691, -0.0136466 ], [ 0.0129415, -0.0134141, 0.00837839 ], [ 0.0747471, -0.0372618, 0.0537321 ], [ -0.0222871, -0.00480137, 0.00827156 ], [ -0.060604, 0.0475662, -0.0641262 ], [ -0.0829535, -0.054504, -0.103578 ], [ 0.0980355, 0.0529441, 0.0937035 ], [ -0.00903207, -0.0126743, 0.0052677 ], [ -0.0591207, -0.0280667, 0.0215852 ], [ 0.0491807, 0.0516106, -0.0224913 ], [ 0.0117076, -0.0170447, 0.00041198 ], [ 0.0313343, -0.00895603, -0.0338178 ], [ -0.0119221, 0.00487038, -0.00482803 ], [ -0.0179466, 0.00791916, 0.0357115 ], [ 0.0470923, 0.0272704, -0.0627885 ], [ -0.00775245, 0.00080934, -0.00207445 ], [ -0.0571221, -0.0122792, 0.0689493 ], [ 0.0260164, -0.00172185, 0.0403008 ], [ -0.00340444, -0.0296004, -0.0176425 ], [ -0.0245433, 0.0331672, -0.0207892 ], [ 0.0155585, 0.0197473, -0.02002 ], [ 0.0105454, 0.0103939, -0.00927476 ], [ -0.0211144, -0.00827755, 0.0156422 ], [ 0.0368806, -0.0364127, 0.0471126 ], [ -0.00460372, -0.0319094, 0.0752082 ], [ -0.0616915, 0.103317, -0.0507391 ], [ 0.0158814, 0.0487663, -0.0342246 ], [ -0.00679711, -0.027169, 0.0144077 ], [ -0.0000798, -0.0291867, 0.00873265 ], [ 0.04174, 0.0356496, 0.0100861 ], [ -0.022694, -0.00558165, -0.0103641 ], [ -0.0148526, -0.0284991, 0.00016205 ], [ -0.0159447, 0.0597903, 0.0519334 ], [ 0.0102111, -0.0603582, -0.0557439 ], [ 0.00948402, 0.00287581, 0.00710144 ], [ 0.0204102, -0.00276287, 0.0406153 ], [ 0.0264446, -0.0274381, 0.0252938 ], [ -0.0227076, 0.0351048, -0.0470866 ], [ -0.0227075, 0.00227925, -0.018557 ], [ 0.0135682, 0.00227761, 0.0102177 ], [ -0.0022661, -0.00414485, 0.0121937 ], [ -0.030871, 0.00822746, -0.0133983 ], [ 0.0356326, -0.00277073, -0.00709401 ], [ -0.0179791, -0.0010303, 0.0185545 ], [ 0.0719684, 0.0350984, 0.00830129 ], [ -0.0570723, -0.0155471, -0.00832392 ], [ 0.00239437, -0.00632867, -0.00549452 ], [ -0.0447983, 0.00528938, 0.0381661 ], [ -0.00007803, -0.00055623, -0.00300259 ], [ 0.0466498, -0.00258856, -0.0311385 ], [ -0.00068841, 0.00206244, -0.0245943 ], [ -0.00781142, 0.00081472, 0.0155417 ], [ 0.00800738, 0.00140492, 0.0098831 ], [ 0.0151395, 0.0275692, 0.00555468 ], [ -0.0109617, -0.00307125, 0.00281492 ], [ 0.00850191, -0.0209693, -0.00251204 ], [ -0.0335459, 0.144267, 0.0776911 ], [ 0.00558522, -0.154718, -0.0265551 ], [ 0.024479, 0.0126551, -0.051049 ], [ -0.0168809, 0.303544, 0.09069 ], [ 0.0529923, -0.00515201, -0.0835717 ], [ -0.0226077, -0.265085, -0.0847754 ], [ -0.0562591, 0.0483109, 0.0762325 ], [ -0.0134948, -0.00518662, 0.00313755 ], [ 0.028903, -0.0446188, -0.077743 ], [ 0.0187284, 0.05462, 0.0150851 ], [ -0.0382419, 0.00463086, -0.00039312 ], [ 0.0220386, -0.0493967, -0.0103471 ], [ 0.0543401, -0.0340942, 0.00548011 ], [ -0.0522583, 0.0112624, 0.0342822 ], [ -0.00026997, 0.0238139, -0.0291928 ], [ 0.0233376, 0.0242459, 0.070315 ], [ 0.0144343, 0.00414796, 0.0173193 ], [ -0.038841, -0.0441293, -0.0660533 ], [ 0.00281119, -0.0128167, 0.0115276 ], [ 0.0013609, -0.00072386, 0.00228839 ], [ 0.00120097, 0.0207548, -0.0060252 ], [ -0.0120544, -0.0156968, -0.0324285 ], [ 0.00714321, 0.0202795, 0.0227496 ], [ 0.00118281, -0.00212423, -0.00043596 ], [ -0.0147796, -0.0151052, -0.00163902 ], [ 0.00667211, 0.0252904, -0.00905854 ], [ 0.00639711, -0.0121913, 0.0111426 ], [ 0.114159, -0.0479304, -0.0883117 ], [ -0.0801447, 0.0188326, -0.00593828 ], [ -0.0458499, 0.0121469, 0.0812807 ], [ 0.0330404, -0.0356762, 0.0177957 ], [ -0.0164013, 0.0242289, -0.0250784 ], [ -0.0147201, 0.0100404, 0.00493511 ], [ -0.00491441, -0.0028834, -0.0197229 ], [ 0.00617078, 0.00172809, 0.0126486 ], [ -0.00051554, -0.00433787, 0.00859849 ], [ -0.00920226, -0.00162476, 0.01715 ], [ -0.00082153, -0.00088207, -0.0158095 ], [ 0.00698943, -0.00513637, -0.0055998 ], [ -0.00803608, -0.00571181, 0.0334307 ], [ -0.00269318, -0.00636936, -0.0349744 ], [ 0.00821653, 0.00925335, -0.00241568 ], [ -0.0681311, 0.0345083, 0.0419336 ], [ 0.0402077, -0.038739, -0.0120698 ], [ 0.0228727, 0.00298971, -0.0274833 ], [ 0.00431467, -0.00536984, -0.0222908 ], [ -0.0102104, -0.00550881, 0.00721921 ], [ 0.00509134, 0.0131111, 0.00920869 ], [ 0.034133, 0.0263834, 0.0499525 ], [ -0.0305836, -0.00721405, -0.0311711 ], [ -0.00715315, -0.0130788, -0.0195677 ], [ 0.0848273, -0.151471, 0.00588778 ], [ -0.0624681, 0.129919, -0.0145545 ], [ 0.0415597, -0.0492772, 0.00989946 ], [ -0.0534956, -0.00740588, 0.0355897 ], [ 0.00665298, -0.00876069, 0.0123838 ], [ 0.0500547, -0.0063434, -0.045371 ], [ -0.055884, 0.253454, 0.0997274 ], [ 0.0136812, -0.182876, -0.116165 ], [ 0.0350508, -0.0354061, 0.0183304 ], [ -0.0303629, 0.0157412, -0.0582983 ], [ 0.0224954, -0.0129202, 0.0374631 ], [ 0.00412966, -0.0146755, 0.0110617 ], [ -0.0122245, 0.0119986, 0.0168448 ], [ 0.00111997, -0.0177652, -0.0055995 ], [ 0.0124232, -0.00163728, -0.0141336 ], [ -0.0469255, -0.0212418, -0.052537 ], [ 0.0507146, 0.00189987, 0.0347425 ], [ -0.00991542, 0.0114064, 0.0275292 ], [ 0.0388363, -0.0117214, 0.0244486 ], [ -0.0252178, 0.0024946, -0.0139231 ], [ -0.0135351, 0.00990667, -0.00947895 ], [ 0.0737469, -0.0168554, -0.0430442 ], [ -0.0582498, -0.00432706, -0.0228265 ], [ -0.0314092, 0.0170944, 0.0440424 ], [ -0.0189097, -0.00259382, -0.00323169 ], [ 0.00188718, 0.0130453, -0.00577579 ], [ 0.020115, -0.00327257, 0.00592625 ], [ 0.0459233, 0.00759936, 0.038358 ], [ -0.0279956, -0.0061333, -0.0338529 ], [ -0.0200049, 0.00437717, -0.00358302 ], [ -0.146995, 0.0625209, 0.144423 ], [ 0.00653842, -0.0172028, 0.0146662 ], [ 0.133835, -0.0471327, -0.149563 ] ]
null
[]
null
null
null
-1,102.60286
null
0.050751
0.317252
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:20:43
11952470170848971272960163085765898071965475535236581353075188456446580920147479871685982804214573673722695126146929225713154504371303445605422970132218264
PO_1195247017084897127296016
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
3917829458771263566203257040718222586586774937702842577130678272318879599264770718606206720706073228996748167586155181646405989747623974499331422109305072
CO_3917829458771263566203257
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.87805, 0, 0 ], [ -0.000001, 24.87805, 0 ], [ -0.000001, -0.000001, 24.87805 ] ]
[ [ 6.46275, 4.21456, 20.2848 ], [ 6.58821, 4.43453, 22.1411 ], [ 6.1356, 5.97969, 19.8424 ], [ 16.9611, 12.6523, 11.7779 ], [ 15.6676, 13.6964, 10.8496 ], [ 16.2854, 12.5335, 13.4571 ], [ 22.7515, 12.7646, 13.6083 ], [ 23.1308, 13.3034, 11.8246 ], [ 21.8323, 14.167, 14.2616 ], [ 11.9141, 18.7283, 16.5214 ], [ 12.8571, 20.054, 15.6237 ], [ 10.3354, 18.4015, 15.4842 ], [ 7.24973, 17.5319, 12.7736 ], [ 6.10406, 16.1005, 12.8985 ], [ 7.03873, 18.2597, 11.0964 ], [ 17.4866, 6.12778, 15.1415 ], [ 18.2715, 4.79943, 14.1253 ], [ 17.6491, 5.47546, 16.8423 ], [ 11.8218, 14.0243, 10.4742 ], [ 11.9078, 15.8107, 9.98132 ], [ 10.6099, 13.8066, 11.8299 ], [ 3.35604, 13.9047, 15.4015 ], [ 1.80102, 13.4565, 14.5377 ], [ 4.51055, 12.4749, 15.2161 ], [ 20.1424, 15.5147, 22.155 ], [ 20.3699, 17.1781, 22.9635 ], [ 20.5172, 15.9208, 20.2619 ], [ 4.9039, 19.7206, 2.7946 ], [ 5.11006, 21.4676, 3.29176 ], [ 3.12252, 19.4115, 2.98705 ], [ 20.2296, 3.42852, 9.97626 ], [ 19.6751, 1.7184, 9.54493 ], [ 20.4267, 4.282, 8.39051 ], [ 15.803, 11.4532, 21.5663 ], [ 17.3256, 10.367, 21.5808 ], [ 14.273, 10.3959, 21.9048 ], [ 16.0015, 15.6726, 0.637053 ], [ 14.3973, 16.3554, 0.364374 ], [ 16.4582, 14.0116, -0.7193 ], [ 8.49776, 21.7182, 23.9184 ], [ 7.14454, 21.1321, 25.029 ], [ 9.75897, 20.3887, 23.8244 ], [ 11.1918, 11.9119, 3.9222 ], [ 11.8142, 13.4601, 4.70687 ], [ 9.35451, 12.0969, 3.87618 ], [ 11.2015, 9.57637, 23.9636 ], [ 11.6387, 10.1399, 25.6328 ], [ 9.91839, 10.8617, 23.5332 ], [ 24.5428, 8.40393, 16.0048 ], [ 23.7377, 9.8096, 15.1585 ], [ 23.8595, 6.93539, 15.1452 ], [ 18.6619, 10.0048, 7.7341 ], [ 17.2358, 9.92872, 8.85969 ], [ 18.1616, 9.38576, 6.0165 ], [ 2.98433, 22.8279, 9.42921 ], [ 3.72394, 24.464, 9.29279 ], [ 4.32785, 21.7232, 8.81276 ], [ 24.1658, 16.4999, 3.17287 ], [ 22.6451, 15.4119, 3.56121 ], [ 25.1275, 15.6067, 1.91598 ], [ 24.0621, 8.34091, 9.82986 ], [ 22.9641, 8.99457, 8.48355 ], [ 23.297, 6.83047, 10.456 ], [ 15.5898, 5.21742, 1.1865 ], [ 17.3591, 4.99474, 0.768092 ], [ 14.864, 6.26659, -0.099529 ], [ 5.9254, 12.2675, 2.93743 ], [ 4.89026, 13.1707, 1.77075 ], [ 4.86204, 11.7893, 4.35441 ], [ 10.6852, 1.26607, 12.0057 ], [ 10.3988, 3.06462, 12.2862 ], [ 12.3781, 0.846047, 12.5869 ], [ 7.64495, 13.3423, 21.6591 ], [ 6.77718, 12.0032, 20.7943 ], [ 6.30479, 14.4145, 22.2826 ], [ 20.1765, 8.87384, 20.5119 ], [ 20.3409, 8.78895, 18.5936 ], [ 21.036, 7.25851, 20.9814 ], [ 18.3709, 21.22, 21.4742 ], [ 16.892, 20.9146, 22.5743 ], [ 19.1846, 22.1716, 22.7519 ], [ 1.82534, 14.396, 23.6764 ], [ 0.230904, 13.6457, 23.214 ], [ 1.93999, 15.9009, 22.6649 ], [ 6.95702, 19.412, 7.70638 ], [ 6.28583, 18.6282, 6.21877 ], [ 8.67344, 19.9159, 7.23077 ], [ 24.0961, 14.8562, 8.7122 ], [ 24.2349, 16.7609, 8.56717 ], [ 24.3107, 14.3512, 6.85943 ], [ 11.9441, 17.7954, 22.0604 ], [ 12.0452, 18.7979, 20.5515 ], [ 10.8697, 16.3987, 21.6383 ], [ 8.27401, 9.62821, 9.34167 ], [ 9.2996, 11.0437, 8.74042 ], [ 8.15888, 9.72509, 11.1598 ], [ 3.82932, 3.2859, 9.12768 ], [ 4.25459, 3.52537, 10.8821 ], [ 5.131, 4.10079, 8.14695 ], [ 16.638, 0.375693, 18.57 ], [ 15.206, 1.42659, 19.0123 ], [ 18.1285, 1.42386, 18.8566 ], [ 11.1896, 0.197487, 3.10407 ], [ 10.1851, -0.520686, 1.75728 ], [ 12.6504, 1.02945, 2.43233 ], [ 8.46577, 5.26857, 6.48425 ], [ 10.0153, 4.2247, 6.48188 ], [ 8.88865, 6.71896, 7.54396 ], [ 20.9997, 4.58417, 0.829778 ], [ 21.7817, 5.23972, 2.35735 ], [ 21.5279, 2.84869, 0.484365 ], [ 1.89263, 6.35366, 23.8462 ], [ 1.17194, 7.19821, 25.3123 ], [ 2.19535, 4.635, 24.459 ], [ 19.0158, 23.6067, 8.38978 ], [ 17.6181, 22.7678, 7.49973 ], [ 20.1054, 22.1989, 8.79285 ], [ 1.73093, 17.5539, 19.3308 ], [ 0.899525, 16.085, 18.6551 ], [ 3.03511, 17.9291, 18.1162 ], [ 0.93697, 1.37518, 20.9115 ], [ 1.66697, 3.13453, 20.4212 ], [ 2.45537, 0.279384, 20.7399 ], [ 12.7661, 4.0267, 19.2036 ], [ 11.2073, 3.87796, 20.1262 ], [ 12.5799, 5.36979, 17.9742 ], [ 14.6523, 7.36659, 5.83247 ], [ 14.8575, 6.37444, 4.28233 ], [ 13.3013, 8.57892, 5.46511 ], [ 15.1305, 17.1085, 5.43143 ], [ 15.5592, 15.9024, 2.68106 ], [ 14.515, 18.5709, 6.51439 ], [ 23.8171, 8.93773, 3.91809 ], [ 22.9, 10.5572, 3.5621 ], [ 25.4046, 9.33385, 4.74558 ], [ 5.21742, 23.3283, 19.7882 ], [ 6.00053, 24.6269, 18.742 ], [ 6.5564, 22.8404, 20.9429 ], [ 20.9252, 3.22801, 18.9102 ], [ 21.8905, 3.49508, 17.4097 ], [ 22.0748, 2.22694, 19.8876 ], [ 22.5389, 24.3677, 24.4147 ], [ 23.8321, 24.6263, 23.0735 ], [ 23.3689, 23.7899, 25.9471 ], [ 7.80429, 10.1501, 15.2717 ], [ 6.81789, 9.48087, 16.6771 ], [ 9.58786, 9.55125, 15.5234 ], [ 15.0432, 23.6161, 13.8582 ], [ 16.2184, 23.0894, 12.4576 ], [ 16.0999, 24.0925, 15.3689 ], [ 19.6773, 12.7505, 4.45203 ], [ 19.1296, 11.8472, 7.15046 ], [ 18.8619, 14.3585, 4.78746 ], [ 3.79417, 8.65023, 18.9847 ], [ 3.12018, 8.79097, 20.6975 ], [ 2.28768, 8.96198, 17.9636 ], [ 3.4981, 10.4125, 7.35636 ], [ 5.12128, 9.68284, 7.79989 ], [ 2.22846, 9.81581, 8.54203 ], [ 7.5951, 5.52472, 0.90058 ], [ 7.82137, 7.12415, 0.031583 ], [ 8.30729, 5.72206, 2.58852 ], [ 12.8809, 8.4347, 15.1662 ], [ 14.4891, 7.58943, 14.7084 ], [ 13.4721, 10.16, 15.794 ], [ 23.2097, 20.7536, 11.2484 ], [ 22.2416, 20.4896, 12.7768 ], [ 24.6735, 21.8217, 11.6476 ], [ 24.6913, 21.9019, 4.28628 ], [ 23.9677, 20.2785, 3.90509 ], [ 24.794, 22.0764, 6.13636 ], [ 23.6234, 3.31922, 14.4349 ], [ 25.3214, 2.622, 14.4802 ], [ 22.846, 2.77459, 12.8884 ], [ 21.066, 19.9889, 17.2402 ], [ 20.412, 20.6369, 19.0258 ], [ 22.9603, 19.9877, 17.45 ], [ 14.1316, 13.3615, 16.841 ], [ 14.8438, 13.2569, 18.5514 ], [ 13.5951, 15.087, 16.4901 ], [ 11.4888, 22.1223, 7.51382 ], [ 11.4676, 23.4454, 6.21806 ], [ 11.3143, 23.1809, 8.99931 ], [ 3.73305, 2.2858, 14.9801 ], [ 4.72262, 0.732169, 14.7363 ], [ 4.68467, 3.28896, 16.1807 ], [ 4.97504, 0.064827, 3.97951 ], [ 3.37402, 0.493102, 4.69078 ], [ 6.0975, 1.37142, 4.53882 ], [ 7.13543, 22.7437, 14.5934 ], [ 6.76901, 20.8791, 14.514 ], [ 8.45486, 23.0617, 13.2799 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
12699798326980808373821007141705135645387893519777247045380962676652937866530442414568965711221056946593971086270465876277868817816505492649253324246104635
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.00496442, 0.0254754, 0.0255978 ], [ -0.00050146, -0.016161, -0.0191432 ], [ -0.00479041, -0.014981, -0.00703161 ], [ -0.0219092, 0.020584, -0.0243662 ], [ 0.0233298, -0.0231755, 0.021928 ], [ -0.00144307, 0.00088207, 0.00121732 ], [ 0.0175063, 0.0134307, -0.0281601 ], [ -0.00697217, -0.0123477, 0.023591 ], [ -0.00753084, 0.00256896, 0.00294804 ], [ -0.0235133, 0.00025563, -0.0299067 ], [ -0.0106077, -0.0102497, 0.00822789 ], [ 0.0354587, 0.0100173, 0.0215825 ], [ -0.00119327, -0.00602247, 0.00255735 ], [ 0.00245092, 0.0112139, 0.00168233 ], [ -0.00131437, -0.00647554, -0.00107725 ], [ 0.0140241, -0.0176931, 0.00132817 ], [ -0.00796999, 0.0140327, 0.00229729 ], [ -0.00282742, 0.00308373, -0.00429772 ], [ -0.00329162, 0.0115771, -0.00546701 ], [ -0.00839336, -0.0207125, 0.0075881 ], [ 0.00840526, 0.0132754, -0.00578089 ], [ 0.00568623, -0.00968304, -0.0067956 ], [ 0.00545499, -0.00184015, 0.00227089 ], [ -0.0119022, 0.0126258, 0.00143538 ], [ 0.0233934, 0.0287131, -0.0524746 ], [ -0.00609363, -0.0204806, -0.0115394 ], [ -0.0156058, -0.0102765, 0.0612449 ], [ 0.00300904, -0.00650968, -0.00314951 ], [ -0.00502333, 0.00466026, 0.00474112 ], [ 0.00164731, 0.00348703, -0.00157448 ], [ -0.00085764, -0.0020882, 0.00282306 ], [ 0.00185749, 0.00625949, -0.00258579 ], [ -0.00142157, -0.00207792, 0.00140467 ], [ -0.0128131, -0.0100386, 0.0134796 ], [ -0.0101976, 0.00542601, -0.00512237 ], [ 0.0239333, 0.0154097, 0.00093229 ], [ 0.0242354, -0.0420275, -0.00094078 ], [ -0.0348009, 0.0134388, -0.0412065 ], [ -0.0223429, 0.0467735, 0.0476479 ], [ -0.00357301, 0.00100101, 0.00745071 ], [ 0.00970435, -0.00315334, -0.00844659 ], [ -0.0073915, 0.00069492, -0.00081927 ], [ -0.00542454, 0.00883628, 0.0116631 ], [ 0.00283224, -0.00731513, -0.00481776 ], [ 0.00554163, 0.00088614, -0.00497158 ], [ -0.0163387, 0.0172823, -0.00999458 ], [ 0.00465079, 0.00106968, 0.00922317 ], [ 0.0140128, -0.0115392, -0.00163946 ], [ -0.0104479, -0.00025534, -0.00334595 ], [ 0.00236549, 0.00490924, -0.00211079 ], [ 0.0099838, -0.0016975, 0.00504382 ], [ 0.00208292, -0.0215206, -0.0101263 ], [ -0.00503203, 0.0019499, 0.00891861 ], [ -0.00305842, 0.00487205, 0.0237155 ], [ 0.00473293, -0.018013, -0.00492212 ], [ -0.00095555, 0.0159599, -0.00029718 ], [ -0.00726169, 0.00204642, 0.0040899 ], [ -0.0261461, -0.0141128, 0.0155933 ], [ 0.0193963, 0.0134652, -0.0107666 ], [ -0.00030233, -0.00056753, -0.00469044 ], [ -0.0084402, 0.015149, -0.0153367 ], [ 0.00820135, -0.011758, 0.0171825 ], [ -0.00035052, -0.00201557, -0.00078221 ], [ -0.00284646, -0.00399051, -0.00162439 ], [ 0.00472352, 0.00096356, 0.00118194 ], [ 0.00001061, -0.00180586, -0.00123165 ], [ 0.00305455, -0.00374407, 0.00960696 ], [ -0.00388343, 0.00188292, -0.00216622 ], [ -0.00166619, 0.00238487, -0.00454657 ], [ -0.00054287, 0.0122341, -0.00434676 ], [ 0.00641255, -0.0189343, -0.00154346 ], [ -0.00138812, 0.00299352, 0.00612414 ], [ -0.0016835, 0.00287063, 0.00408185 ], [ -0.0025326, 0.00256013, -0.00418356 ], [ 0.00412179, -0.0063487, -0.0019063 ], [ 0.0228344, -0.0324883, -0.0434758 ], [ -0.0037582, 0.00571711, 0.0475207 ], [ -0.0169075, 0.0259806, -0.00227516 ], [ -0.0284334, -0.0124865, 0.0402583 ], [ 0.00653712, -0.0100544, -0.0318731 ], [ 0.0306473, 0.0202009, 0.00312715 ], [ -0.00300054, -0.00577145, 0.00885241 ], [ 0.00212084, 0.00038508, -0.00081444 ], [ -0.00036505, 0.00488776, -0.00659745 ], [ 0.0118578, -0.0031904, 0.00603396 ], [ -0.00458679, -0.00132606, -0.00597863 ], [ -0.00780721, 0.00583151, 0.00594028 ], [ 0.0106814, 0.0345425, -0.0510329 ], [ -0.00497779, -0.0435752, 0.00974626 ], [ -0.00686103, 0.0102912, 0.0505718 ], [ -0.00117245, 0.00163428, 0.0103754 ], [ 0.00085618, -0.00278459, -0.00815161 ], [ -0.00162268, -0.00186793, -0.00312565 ], [ 0.0072629, 0.00730053, -0.0074316 ], [ -0.00481793, -0.0102568, 0.0103405 ], [ 0.00139633, 0.00191435, -0.00072941 ], [ 0.00074153, -0.00144378, -0.00043483 ], [ -0.00123173, 0.00163127, -0.00172362 ], [ 0.00275306, -0.00000259, 0.00382004 ], [ -0.00261883, 0.0069495, -0.00403794 ], [ 0.00165947, 0.00087746, -0.00341804 ], [ -0.00412803, -0.0057043, -0.00280934 ], [ -0.0022297, -0.00065145, 0.00970379 ], [ 0.00605333, 0.00196319, -0.0026329 ], [ -0.00309399, 0.00028951, -0.00741205 ], [ 0.0263823, -0.0146705, 0.00019857 ], [ -0.022221, 0.0135146, 0.00040578 ], [ -0.00419319, -0.00283408, -0.00303728 ], [ -0.00432372, 0.00120738, 0.00551793 ], [ -0.00094199, -0.00759637, -0.0136899 ], [ 0.00231775, 0.00662344, 0.00618232 ], [ -0.00069702, -0.00979895, 0.0168457 ], [ 0.00084707, -0.00318671, -0.0091435 ], [ -0.00107789, 0.0176205, -0.00841416 ], [ -0.0217962, -0.0258572, -0.00964903 ], [ 0.0124674, 0.0142909, 0.0072436 ], [ 0.00734525, 0.00535941, 0.00433264 ], [ -0.0046847, 0.00193462, -0.00227856 ], [ 0.00598132, 0.0014667, -0.00296283 ], [ -0.00179262, -0.0025467, 0.00417573 ], [ 0.0407157, 0.0437741, -0.0187683 ], [ -0.0245908, -0.0538168, 0.0181278 ], [ -0.0110514, 0.00504112, -0.00226365 ], [ 0.00177624, 0.00224149, -0.00010889 ], [ -0.00097849, 0.00323163, -0.00495618 ], [ -0.0029846, -0.00290846, 0.00501712 ], [ -0.0132074, 0.00647875, -0.00532458 ], [ 0.00041533, 0.00683803, 0.00257183 ], [ 0.0134556, -0.00911027, 0.00110467 ], [ -0.0124137, 0.00847356, 0.00767315 ], [ 0.0253983, 0.00024419, 0.0166804 ], [ 0.0122758, -0.0359509, -0.0418829 ], [ -0.00556116, 0.0218742, -0.00562044 ], [ 0.0102196, -0.0239109, 0.0105113 ], [ -0.00676078, 0.0016991, -0.00316008 ], [ 0.00716975, 0.0118978, -0.00345484 ], [ -0.00515806, -0.0140263, 0.00788945 ], [ -0.00362795, -0.00057847, 0.00200355 ], [ -0.00406335, 0.00212886, 0.0134442 ], [ 0.00533822, -0.00083571, -0.0177433 ], [ 0.0021855, -0.00177631, 0.00589 ], [ 0.00711584, 0.00140248, -0.00679606 ], [ -0.0114987, 0.00171997, 0.0222095 ], [ 0.00028976, 0.00036207, -0.0079677 ], [ 0.0210939, -0.0125927, 0.00966102 ], [ 0.00651648, 0.00206677, -0.00890159 ], [ -0.0288994, 0.00624274, -0.00501021 ], [ 0.0342323, -0.00931944, -0.0182364 ], [ -0.0217254, 0.0131219, 0.0335857 ], [ -0.014467, -0.00395946, -0.0138865 ], [ 0.00855742, 0.0220711, 0.0155035 ], [ 0.00999623, 0.0040459, -0.0314871 ], [ 0.00097926, -0.00529665, -0.00713413 ], [ -0.00354412, 0.0135459, 0.0187649 ], [ 0.00722972, -0.00726972, -0.00903242 ], [ 0.00179075, -0.00901635, -0.00759902 ], [ -0.00304986, -0.00113731, -0.00571892 ], [ -0.00793425, 0.00256222, 0.00704411 ], [ 0.00735024, -0.00253078, -0.00093765 ], [ 0.0000812, 0.00623532, -0.00192125 ], [ 0.0045313, -0.00851977, 0.013987 ], [ -0.00690517, 0.00089742, -0.0112703 ], [ 0.0226729, 0.0301869, 0.0124073 ], [ -0.0145681, 0.00513079, 0.00376718 ], [ -0.0135008, -0.0317934, -0.0123132 ], [ 0.00494051, 0.0057827, 0.00632916 ], [ 0.00662783, 0.00366314, -0.00243339 ], [ -0.0127741, -0.0120437, -0.0061249 ], [ 0.00012893, 0.00782114, 0.0167402 ], [ -0.00079839, -0.00539427, 0.00456942 ], [ -0.00002071, -0.00435368, -0.0210401 ], [ -0.00355381, 0.00053782, -0.00260061 ], [ 0.00206458, 0.00261578, 0.00257081 ], [ -0.00222343, 0.00187906, -0.00335329 ], [ 0.0292915, 0.0156951, 0.0546604 ], [ 0.0127088, -0.021554, -0.060596 ], [ -0.0399904, 0.00003108, -0.00146952 ], [ 0.00427168, 0.00370939, 0.00323784 ], [ -0.00476193, 0.00174456, -0.0110911 ], [ 0.00257103, -0.00700136, 0.00729872 ], [ 0.00233143, 0.0220384, 0.00627041 ], [ -0.00032525, -0.015053, -0.00706609 ], [ -0.00145607, -0.00845626, 0.00026998 ], [ 0.0183115, -0.00569049, -0.00027042 ], [ -0.00513017, 0.00563954, 0.00127139 ], [ -0.0069841, -0.0052578, -0.00437511 ], [ 0.00300588, 0.00216764, -0.00259162 ], [ -0.0044537, -0.00190069, 0.0026665 ], [ 0.00294419, -0.00063801, -0.00214135 ], [ 0.0151651, -0.0270539, -0.0235032 ], [ 0.0060737, 0.0367436, -0.00170647 ], [ -0.0247652, -0.00139266, 0.0251931 ] ]
null
[]
null
null
null
-1,103.68892
null
0.018702
0.070408
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:04:11
7494870459648721995389628368355859902264334399846328442828556426078746967666558547867897854272225500308534821119313775985335793700368609887215218068988886
PO_7494870459648721995389628
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
3958517966829401025729187785257338540589379076000342458351166691536927415700433386804848175916535993481468021793156633393365969288360912072209418163619683
CO_3958517966829401025729187
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.41553, 0, 0 ], [ -0.000001, 24.41553, 0 ], [ -0.000001, -0.000001, 24.41553 ] ]
[ [ 21.502, 2.16346, -31.8747 ], [ 22.1513, 1.71992, -29.9386 ], [ 19.99, 1.25824, -31.9413 ], [ 48.5063, 45.2562, 11.406 ], [ 49.4222, 43.9092, 11.2267 ], [ 47.2123, 45.2917, 9.95296 ], [ 7.9138, 2.85519, 17.4688 ], [ 8.19874, 1.28533, 16.864 ], [ 6.31246, 3.12704, 16.9768 ], [ -4.42092, -10.4272, -1.03656 ], [ -4.4852, -8.53905, -0.999702 ], [ -4.05182, -10.8784, 0.645431 ], [ 5.97905, 33.3702, 20.6075 ], [ 6.27335, 35.1775, 20.1078 ], [ 7.71693, 32.7385, 20.2792 ], [ -0.888791, 14.8407, 7.70067 ], [ -0.251691, 13.539, 6.54453 ], [ 0.658095, 15.7515, 8.68299 ], [ 38.2691, 23.4734, 11.3014 ], [ 39.2809, 23.3836, 9.71365 ], [ 37.162, 22.17, 11.1823 ], [ 0.731449, -24.3818, 14.4837 ], [ 0.19348, -25.8486, 13.3025 ], [ -0.707048, -23.6314, 15.3645 ], [ 30.3039, -35.0564, 17.9808 ], [ 31.9908, -35.0697, 17.6547 ], [ 29.8411, -33.4812, 18.6342 ], [ 6.09063, -27.8232, -25.4167 ], [ 7.24796, -29.12, -24.5946 ], [ 4.68746, -28.9214, -24.8765 ], [ -12.0591, 1.88004, 4.17409 ], [ -13.8923, 1.36214, 4.53047 ], [ -11.5825, 1.28611, 2.31714 ], [ -9.84526, 34.6034, 51.9695 ], [ -10.4293, 33.0442, 52.1433 ], [ -11.3829, 35.7582, 51.8217 ], [ 15.6725, -30.2353, -19.8874 ], [ 16.2606, -32.0137, -18.7012 ], [ 13.9596, -30.3153, -20.4769 ], [ 26.8981, 16.2655, 35.8218 ], [ 28.6854, 16.8857, 36.1495 ], [ 27.1426, 14.8289, 36.8581 ], [ -1.28794, 2.40592, -2.39608 ], [ 0.363616, 2.87116, -2.9283 ], [ -1.02268, 0.742026, -1.41626 ], [ -27.7427, 19.1559, 31.9693 ], [ -28.306, 19.7354, 30.2897 ], [ -26.724, 18.06, 31.3582 ], [ -30.8305, 9.34905, 20.2546 ], [ -32.4329, 9.37471, 19.1546 ], [ -30.587, 11.0536, 20.371 ], [ -14.5551, 61.6478, -21.0514 ], [ -14.4831, 62.1202, -19.1356 ], [ -15.9786, 60.3371, -21.5696 ], [ 66.2529, 23.1354, 40.3 ], [ 64.7319, 22.818, 39.2965 ], [ 67.5065, 21.5779, 39.9507 ], [ 56.1191, -22.9473, 6.05834 ], [ 55.9611, -21.6239, 7.33345 ], [ 54.7178, -22.5842, 4.6488 ], [ 32.3946, 17.3169, -14.439 ], [ 32.4328, 15.369, -14.3232 ], [ 33.2089, 17.6914, -12.9609 ], [ -9.9817, 7.53973, 61.7443 ], [ -10.38, 6.15401, 60.675 ], [ -8.43969, 6.63192, 62.2086 ], [ 5.12517, 1.53147, -2.1553 ], [ 5.62879, -0.099597, -1.55922 ], [ 6.48284, 1.85173, -3.32253 ], [ 43.731, 5.12384, 24.1108 ], [ 43.1738, 6.70459, 23.3182 ], [ 45.3896, 4.54633, 23.6015 ], [ 0.699648, 59.3486, 29.6128 ], [ -0.786901, 58.5204, 29.0439 ], [ 1.15154, 59.8711, 27.8316 ], [ 9.02387, 37.0427, 8.57436 ], [ 7.61872, 35.9661, 8.76125 ], [ 10.5398, 36.3038, 9.08881 ], [ -16.67, 19.5281, 18.0415 ], [ -18.1237, 20.4416, 18.2612 ], [ -15.8304, 19.0195, 19.7404 ], [ 30.9804, 33.4553, 50.3173 ], [ 31.3605, 33.0483, 48.5817 ], [ 30.2441, 32.0175, 50.9263 ], [ 13.4286, 33.7771, 17.4962 ], [ 13.3376, 32.8117, 15.5256 ], [ 12.0883, 32.5995, 18.425 ], [ -1.40116, -25.7056, 25.9175 ], [ -2.35795, -26.8696, 24.8418 ], [ -0.27917, -26.8741, 26.9911 ], [ 2.78851, 12.8894, 0.875707 ], [ 4.28044, 12.0416, 0.673811 ], [ 1.64599, 12.6165, -0.547278 ], [ 3.88917, 4.6123, 14.5393 ], [ 2.79858, 2.99885, 14.5099 ], [ 3.2845, 5.4242, 16.1698 ], [ -38.2343, 54.7319, -28.0224 ], [ -39.0517, 53.6319, -29.497 ], [ -36.8414, 53.7468, -27.0689 ], [ 6.86933, 48.4304, -11.7267 ], [ 8.34421, 47.1501, -12.1682 ], [ 5.7411, 46.9235, -11.4569 ], [ -29.5097, 36.2209, 4.07367 ], [ -31.213, 35.6791, 3.82461 ], [ -28.7887, 34.4964, 4.81947 ], [ 22.4835, 34.5489, 11.3626 ], [ 24.0945, 34.9763, 11.1547 ], [ 21.3893, 35.7053, 10.4314 ], [ -12.2122, -20.4318, 9.38912 ], [ -12.4423, -20.5493, 7.94309 ], [ -12.0767, -22.0917, 10.151 ], [ -47.044, 5.86901, 19.4844 ], [ -48.2912, 6.76168, 18.7609 ], [ -45.715, 6.89305, 20.4215 ], [ -20.0752, -14.532, 33.0685 ], [ -19.2985, -16.1537, 32.9135 ], [ -21.1465, -14.4654, 31.6701 ], [ 17.7357, 14.6925, 32.3047 ], [ 18.5465, 16.1367, 32.5317 ], [ 18.7624, 13.8727, 31.0582 ], [ -21.5845, -2.43774, 42.8851 ], [ -21.601, -1.47393, 44.2264 ], [ -22.3334, -1.37573, 41.4987 ], [ 44.6246, 3.40085, 33.1268 ], [ 43.777, 3.81791, 34.9542 ], [ 43.8748, 1.89004, 32.4426 ], [ -9.90791, -32.6478, -9.77972 ], [ -8.21652, -32.2977, -9.38706 ], [ -9.80501, -33.8942, -11.0392 ], [ 55.8584, -19.1437, -14.3702 ], [ 57.5926, -19.2758, -14.222 ], [ 55.2023, -19.6226, -12.7933 ], [ 16.3436, -1.56523, 6.73579 ], [ 14.9043, -0.45953, 6.20159 ], [ 16.0056, -3.22807, 6.17909 ], [ -37.1467, -5.88119, 46.3762 ], [ -37.1212, -7.74602, 46.0632 ], [ -37.9051, -5.88736, 47.8254 ], [ 2.90315, -12.6449, -11.5354 ], [ 3.48623, -13.0945, -9.95044 ], [ 4.05792, -13.4065, -12.7594 ], [ 20.1511, 18.78, 15.1831 ], [ 21.5529, 19.1633, 13.8655 ], [ 21.2631, 18.372, 16.7366 ], [ 10.5439, 19.4167, -10.9943 ], [ 12.1692, 18.4328, -10.6306 ], [ 9.18339, 19.6065, -9.52978 ], [ 25.9169, 52.4136, 32.3066 ], [ 24.0164, 52.0139, 32.523 ], [ 26.8664, 50.9011, 32.632 ], [ -2.92725, 7.05966, 4.77916 ], [ -3.23989, 5.75691, 6.11781 ], [ -3.29107, 6.18891, 3.21181 ], [ 15.5229, -26.372, 20.6003 ], [ 14.3436, -27.7952, 20.3823 ], [ 15.9552, -25.7215, 19.1345 ], [ -4.84276, 19.2523, 47.398 ], [ -3.81047, 18.8884, 45.9603 ], [ -6.0885, 20.5153, 46.6504 ], [ 34.3085, 42.8762, 2.63989 ], [ 33.1723, 43.259, 3.90449 ], [ 34.4588, 41.1423, 2.76695 ], [ 23.8062, 18.2419, -29.0967 ], [ 23.9918, 16.4524, -28.4989 ], [ 25.1815, 19.0635, -29.7549 ], [ -22.0979, 42.7286, 2.48163 ], [ -21.9609, 40.9008, 2.42866 ], [ -21.2445, 43.4961, 4.10689 ], [ 6.35116, -28.5914, 30.2893 ], [ 7.20528, -29.5585, 31.7376 ], [ 6.66112, -26.7963, 30.8923 ], [ 2.79934, 29.312, 2.61853 ], [ 2.35421, 27.886, 1.50241 ], [ 2.40372, 28.8323, 4.31307 ], [ -10.0556, -11.9513, 10.8467 ], [ -9.09932, -13.7516, 11.2123 ], [ -8.88222, -10.6117, 10.2325 ], [ -4.84431, 5.62052, 13.143 ], [ -3.84593, 6.96222, 12.4545 ], [ -3.76438, 4.52242, 14.1151 ], [ 24.1157, -11.2582, -3.45301 ], [ 24.0933, -12.3644, -4.84765 ], [ 22.4961, -10.9974, -2.57294 ], [ 22.6292, 9.86245, 41.5165 ], [ 21.2627, 9.74008, 42.5687 ], [ 22.7842, 10.1705, 39.855 ], [ 14.3921, 26.844, 47.7847 ], [ 15.6726, 28.1615, 47.9086 ], [ 15.1895, 25.642, 46.7545 ], [ -13.1437, 14.0173, 18.1852 ], [ -12.1332, 14.7504, 16.6371 ], [ -12.6752, 12.3205, 17.834 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4124043220282549615651461079026132390655398510636137208350235568804922799138574484097568576493019264218924734269631829599931888920585056429293324201782926
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.048181, -0.00378695, 0.0735991 ], [ -0.0220947, 0.0292271, -0.0593683 ], [ -0.0349472, -0.019163, -0.0078614 ], [ -0.113208, 0.107582, -0.0189446 ], [ 0.0769886, -0.114579, -0.0139397 ], [ 0.0302536, -0.00537942, 0.0290179 ], [ 0.061595, 0.0385331, 0.0524153 ], [ 0.0223357, -0.0657989, -0.0267495 ], [ -0.0781566, 0.0271994, -0.0298149 ], [ 0.00014114, 0.0378083, -0.0200121 ], [ -0.0101148, -0.0233342, 0.00164861 ], [ -0.00308281, -0.0131018, 0.0267037 ], [ 0.0464031, 0.0280065, -0.0134478 ], [ -0.0226249, -0.022091, 0.00496816 ], [ -0.0239627, -0.00561203, 0.00910495 ], [ 0.0482238, 0.0327848, 0.0244843 ], [ 0.00384352, 0.00605286, 0.0116258 ], [ -0.0483862, -0.0466039, -0.0333305 ], [ 0.0470155, 0.0545123, -0.0118417 ], [ -0.00168806, -0.00553393, 0.015402 ], [ -0.0434815, -0.0505763, 0.00053209 ], [ 0.00979168, -0.0252887, -0.0132861 ], [ 0.00858996, 0.03515, 0.0222084 ], [ -0.00826957, -0.00278156, -0.00583944 ], [ -0.066311, -0.0341524, 0.00270142 ], [ 0.0703538, 0.0122206, -0.010248 ], [ -0.0000924, 0.0231124, 0.00687184 ], [ 0.0101334, -0.0714138, 0.0315695 ], [ -0.00048351, 0.0437417, -0.0154195 ], [ -0.013352, 0.0241297, -0.00804367 ], [ -0.0215261, -0.036119, -0.0449349 ], [ 0.04129, 0.0123707, -0.0139698 ], [ -0.0176949, 0.0252498, 0.0609354 ], [ 0.00193478, 0.111012, -0.0141424 ], [ -0.0338581, -0.089372, 0.00970861 ], [ 0.0256135, -0.0254204, 0.0040487 ], [ 0.0348889, -0.0723325, 0.0492597 ], [ -0.0373522, 0.0665304, -0.0510984 ], [ -0.00317002, -0.00976467, 0.0019616 ], [ 0.0541196, 0.0546254, 0.00306228 ], [ -0.0359821, 0.00216768, -0.0258782 ], [ -0.0190763, -0.0396514, 0.0101974 ], [ -0.00175767, -0.0609324, 0.0190692 ], [ 0.0173203, 0.0139087, -0.0052127 ], [ -0.00729098, 0.0431878, -0.0141696 ], [ -0.107334, 0.119965, 0.0104071 ], [ -0.0102487, 0.0138247, 0.0254063 ], [ 0.112697, -0.128024, -0.0379547 ], [ -0.0394476, -0.0442587, -0.0357086 ], [ 0.0258794, -0.0134992, 0.0204473 ], [ 0.0121654, 0.0579138, 0.0191643 ], [ -0.0183278, -0.00848725, 0.0217557 ], [ -0.0208764, -0.029555, -0.0526774 ], [ 0.0412189, 0.0348812, 0.0284059 ], [ 0.0252064, -0.04061, -0.0153689 ], [ 0.0169915, 0.00511282, 0.00042061 ], [ -0.041687, 0.0387511, 0.00996187 ], [ -0.0523447, 0.00706056, -0.051731 ], [ -0.00632204, -0.00163591, -0.00219837 ], [ 0.0542638, -0.0063742, 0.0538059 ], [ -0.0419741, -0.0701653, -0.0403103 ], [ 0.00178442, 0.0447164, -0.0229649 ], [ 0.0379797, 0.0319688, 0.0494384 ], [ 0.0283374, -0.0160648, 0.00439803 ], [ -0.0381325, -0.00646276, -0.0284553 ], [ 0.0140399, 0.0218469, 0.0180724 ], [ 0.00131512, 0.00389387, -0.00542916 ], [ -0.00171951, -0.0113015, 0.0107221 ], [ -0.00393688, 0.0101029, -0.0026923 ], [ -0.0176803, 0.0150561, 0.0122048 ], [ 0.01948, -0.0141759, -0.0003726 ], [ -0.00524388, 0.00529676, -0.0139193 ], [ 0.0137662, 0.0265322, -0.0520976 ], [ -0.0159388, -0.0268609, 0.0196295 ], [ 0.0171761, 0.00465851, 0.0320346 ], [ -0.00546656, 0.0332857, -0.0103772 ], [ -0.0192459, -0.0223999, -0.00197993 ], [ 0.0269295, -0.0163974, 0.0161667 ], [ 0.0714607, -0.0489654, 0.021072 ], [ -0.0476293, 0.0297283, 0.0194267 ], [ -0.0235858, 0.0240626, -0.0499619 ], [ 0.0316569, 0.0475222, -0.0192439 ], [ -0.00169874, 0.00301726, -0.00253159 ], [ -0.0306256, -0.0477147, 0.0251348 ], [ -0.0552884, -0.0768753, -0.0458189 ], [ 0.0124383, 0.0393256, 0.0680975 ], [ 0.0478097, 0.0336863, -0.0151025 ], [ 0.0239656, -0.0373336, 0.0187336 ], [ 0.00342462, 0.00036463, 0.0126184 ], [ -0.0303514, 0.0293485, -0.0369752 ], [ -0.0593253, 0.0334396, 0.0107786 ], [ 0.0431618, -0.0336869, -0.0100029 ], [ 0.0132823, 0.00198107, -0.00424366 ], [ -0.0399791, -0.0238893, 0.0395836 ], [ 0.0250968, 0.0354862, -0.00795221 ], [ 0.0105104, -0.0141161, -0.0316222 ], [ 0.00737614, -0.0391804, -0.0267839 ], [ 0.02955, 0.0190929, 0.0520585 ], [ -0.0398546, 0.0150981, -0.0306577 ], [ 0.03151, -0.0989895, -0.0101601 ], [ -0.0319118, 0.0557643, 0.0113173 ], [ 0.00180525, 0.0416093, 0.00008146 ], [ 0.0419441, -0.0475161, 0.0315825 ], [ -0.0225914, -0.00098131, -0.0105279 ], [ -0.0171256, 0.0488532, -0.0264782 ], [ -0.11357, -0.0221202, 0.0103988 ], [ 0.0895334, 0.0283262, -0.0146946 ], [ 0.0203747, -0.00654123, 0.00656092 ], [ 0.0539242, 0.0302013, 0.37053 ], [ -0.0498062, -0.0321254, -0.363195 ], [ 0.00232397, -0.0002917, -0.00401502 ], [ 0.0881852, -0.0409725, 0.048365 ], [ -0.0549517, 0.0559848, -0.0266226 ], [ -0.0345081, -0.0112477, -0.0285243 ], [ 0.0389113, -0.003611, 0.0187777 ], [ 0.00433395, -0.0138041, 0.00951469 ], [ -0.0335189, 0.00845789, -0.0295584 ], [ -0.055051, -0.0525767, -0.0123904 ], [ 0.0562369, 0.0908935, 0.0266524 ], [ 0.00649045, -0.0242399, -0.0164942 ], [ -0.00595111, -0.0564153, -0.109861 ], [ 0.00378209, 0.0686107, 0.0988821 ], [ 0.00772553, -0.0127486, 0.00610731 ], [ -0.0217642, 0.00604248, 0.0450034 ], [ 0.0323545, -0.00903666, -0.0588213 ], [ -0.0041663, 0.00137689, 0.00288993 ], [ -0.0210391, 0.0174487, 0.0110159 ], [ 0.026223, 0.0118412, 0.0108632 ], [ -0.00554603, -0.0305244, -0.0236591 ], [ -0.0289611, 0.011484, -0.0329203 ], [ 0.0471976, -0.00280988, 0.00403557 ], [ -0.0192221, -0.0074869, 0.0253598 ], [ -0.0167201, 0.0678155, 0.0212037 ], [ 0.0242156, -0.0187184, -0.0056278 ], [ -0.00753206, -0.0287956, -0.0181994 ], [ 0.0503839, -0.0491848, -0.126235 ], [ 0.00857478, 0.0301757, -0.00988006 ], [ -0.0571081, 0.0170397, 0.128998 ], [ -0.00134956, 0.00124692, -0.0208886 ], [ 0.0120267, -0.00917512, 0.039232 ], [ -0.0130624, 0.00018184, -0.0021956 ], [ 0.0697782, 0.00106918, 0.00393583 ], [ -0.0388128, -0.00940921, 0.0310134 ], [ -0.0260846, 0.0097768, -0.0325697 ], [ -0.0129615, -0.00014844, 0.0334394 ], [ -0.0408307, 0.0191978, 0.0111104 ], [ 0.060245, -0.0163184, -0.0219672 ], [ -0.0460805, -0.00978706, -0.00529954 ], [ 0.0520602, 0.00768628, -0.00041614 ], [ -0.00711477, 0.00051839, 0.00591772 ], [ -0.0126243, -0.0269555, 0.0151114 ], [ 0.00207199, 0.0223542, -0.0145645 ], [ -0.00458574, 0.00374282, -0.00027449 ], [ -0.035636, -0.0598612, 0.109973 ], [ 0.0106524, 0.019781, 0.0034661 ], [ 0.030266, 0.0334936, -0.107948 ], [ -0.0250273, 0.0337324, -0.01537 ], [ 0.0148822, 0.00365887, -0.0069483 ], [ 0.0155893, -0.0272118, 0.0196405 ], [ 0.0337392, 0.0220388, -0.0411213 ], [ -0.0378046, 0.0251137, 0.0339852 ], [ 0.00455285, -0.0522474, -0.00213165 ], [ -0.0711835, -0.0456273, 0.0251457 ], [ 0.016832, 0.0225677, -0.0181639 ], [ 0.050617, 0.0207472, -0.0143783 ], [ 0.0195276, 0.0322016, 0.0421614 ], [ 0.00394089, 0.00569038, 0.00642348 ], [ -0.0182307, -0.0370348, -0.0520581 ], [ 0.0263342, 0.0203433, 0.0526255 ], [ -0.0249018, 0.0100703, -0.023267 ], [ -0.008416, -0.0315945, -0.0202881 ], [ 0.00406011, -0.0173018, -0.0255182 ], [ 0.00742388, 0.0208167, 0.0164931 ], [ -0.0113645, -0.00174464, 0.0123814 ], [ 0.0339267, -0.0431057, 0.0187446 ], [ -0.036906, 0.0760406, -0.0144605 ], [ -0.00607302, -0.0382006, -0.00676373 ], [ -0.0167727, -0.0100626, -0.00220765 ], [ 0.0117003, 0.0083989, -0.00119554 ], [ 0.00208023, 0.00486796, 0.00841274 ], [ 0.0219898, 0.026832, 0.02651 ], [ -0.0109701, -0.0152612, -0.0187324 ], [ -0.0083086, -0.0131347, -0.00719183 ], [ 0.0797157, -0.0147682, 0.0673108 ], [ -0.0604438, -0.00587668, 0.0051337 ], [ -0.0217462, 0.0141046, -0.0741439 ], [ -0.00706574, 0.037728, 0.0122252 ], [ -0.00181031, -0.00941463, 0.00838262 ], [ 0.00476255, -0.0282036, -0.0145666 ], [ 0.0208434, 0.0384646, -0.0534955 ], [ -0.0285222, -0.00640079, 0.0523929 ], [ 0.00788566, -0.0292691, 0.00876785 ] ]
null
[]
null
null
null
-1,103.52172
null
0.056271
0.375649
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:21:24
8302509045607839313798287016147435382090742262294253941669773789963125320180382209224315654636163440228087471990401988178516696061964304627332448303353917
PO_8302509045607839313798287
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
3960515808022279953837399834947653429252726290109836175364493520449930010346408700647249622476894832713063943750534502501645266957701305000760135980091854
CO_3960515808022279953837399
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 23.69338, 0, 0 ], [ -0.000001, 23.69338, 0 ], [ -0.000001, -0.000001, 23.69338 ] ]
[ [ 6.7003, 4.92643, 19.4465 ], [ 6.3206, 4.91563, 21.0708 ], [ 5.35513, 6.28808, 19.0415 ], [ 16.1738, 12.5234, 11.5642 ], [ 14.6286, 12.8836, 10.3587 ], [ 15.3766, 12.565, 13.3276 ], [ 21.6665, 12.6074, 12.8573 ], [ 22.4641, 12.6488, 11.0913 ], [ 19.8621, 13.0036, 12.6566 ], [ 11.2228, 17.8951, 16.1407 ], [ 12.1064, 19.0562, 15.4082 ], [ 9.65825, 17.7726, 15.3141 ], [ 6.99833, 16.4761, 12.0196 ], [ 5.7812, 15.3608, 12.5379 ], [ 6.44931, 17.1546, 10.301 ], [ 16.8739, 6.21045, 14.4878 ], [ 17.4381, 4.73767, 13.6401 ], [ 17.366, 6.03763, 16.3827 ], [ 11.4701, 13.3739, 9.83335 ], [ 11.9565, 14.84, 8.6518 ], [ 10.0592, 14.0565, 10.9924 ], [ 3.20559, 13.0014, 14.6884 ], [ 1.46868, 12.6451, 14.1126 ], [ 4.14641, 11.6071, 14.1978 ], [ 19.1023, 14.6608, 21.4219 ], [ 18.7221, 16.1295, 21.7496 ], [ 18.7978, 13.9089, 19.6612 ], [ 4.89219, 18.9055, 2.98948 ], [ 4.64703, 20.5774, 3.36644 ], [ 2.99832, 18.2385, 2.58378 ], [ 19.4154, 2.84346, 9.54544 ], [ 18.3099, 1.06619, 9.23089 ], [ 19.8832, 3.25117, 7.99624 ], [ 14.6275, 10.6685, 20.7661 ], [ 16.404, 9.51364, 20.573 ], [ 13.2898, 9.28808, 21.0011 ], [ 14.3421, 14.7425, 0.998132 ], [ 13.4005, 15.6987, -0.21181 ], [ 15.0561, 13.1535, 0.518727 ], [ 8.1937, 20.6204, 22.6182 ], [ 7.27038, 19.753, 23.7819 ], [ 9.69544, 19.3374, 21.9679 ], [ 10.6586, 11.067, 3.82395 ], [ 11.6211, 12.578, 4.26842 ], [ 8.6505, 11.4687, 3.74908 ], [ 10.2109, 9.15209, 22.9253 ], [ 10.5365, 9.6696, 24.6307 ], [ 9.41823, 10.6831, 21.8149 ], [ 22.7318, 8.0174, 15.4658 ], [ 22.4833, 9.66332, 14.359 ], [ 22.8404, 6.33197, 14.66 ], [ 18.1672, 9.28274, 7.81619 ], [ 17.3703, 9.70306, 9.34975 ], [ 16.6888, 8.27105, 6.83676 ], [ 2.84436, 21.6875, 9.16969 ], [ 3.10421, 23.4878, 9.18615 ], [ 3.88019, 20.6183, 8.22018 ], [ 23.6454, 15.5311, 3.27087 ], [ 22.5587, 14.5755, 3.4993 ], [ 24.4948, 15.1059, 1.82238 ], [ 22.7553, 7.56004, 9.05906 ], [ 21.6271, 8.78706, 8.25006 ], [ 21.1589, 6.60605, 9.62912 ], [ 14.7238, 4.75753, 1.14632 ], [ 16.5753, 4.53572, 0.63418 ], [ 13.7902, 5.39517, 0.072699 ], [ 5.56838, 11.5819, 2.92544 ], [ 4.45828, 12.794, 2.18294 ], [ 4.67142, 10.8443, 4.61579 ], [ 10.0963, 1.1584, 11.5425 ], [ 9.87636, 2.85777, 12.1406 ], [ 11.7423, 0.637381, 12.0859 ], [ 7.45929, 12.7322, 20.6496 ], [ 6.87681, 11.5258, 19.3343 ], [ 6.00379, 13.379, 20.9803 ], [ 19.1687, 8.33827, 19.9848 ], [ 19.5379, 8.88539, 18.5774 ], [ 19.8871, 6.74451, 20.7864 ], [ 18.1937, 19.5844, 21.3108 ], [ 16.6722, 20.0854, 20.7316 ], [ 19.3902, 21.4035, 21.7832 ], [ 1.90267, 13.9031, 22.4911 ], [ 0.195267, 13.1273, 22.2485 ], [ 2.4519, 15.0214, 21.2879 ], [ 6.72249, 18.5317, 7.35572 ], [ 5.89983, 18.2456, 5.48399 ], [ 8.29063, 19.1014, 7.44992 ], [ 22.6364, 14.3699, 8.29666 ], [ 22.7332, 16.3814, 8.7427 ], [ 22.8957, 14.3394, 6.59461 ], [ 11.0585, 16.957, 21.2469 ], [ 11.2505, 17.5739, 19.4868 ], [ 9.85324, 15.4612, 21.1361 ], [ 7.80331, 9.20613, 9.22569 ], [ 8.83599, 10.7618, 8.62138 ], [ 7.50459, 9.40096, 10.9529 ], [ 3.85881, 2.96773, 8.78779 ], [ 3.89388, 3.52253, 10.5406 ], [ 5.51855, 4.0389, 7.88111 ], [ 15.9166, 0.389295, 17.5549 ], [ 14.2232, 1.30112, 18.3621 ], [ 17.0053, 1.3895, 18.3391 ], [ 10.678, 0.256219, 2.82097 ], [ 10.0658, -0.671072, 1.30171 ], [ 12.603, 0.229607, 2.79787 ], [ 7.97036, 5.03146, 6.04872 ], [ 9.64388, 3.84749, 6.03337 ], [ 8.37363, 6.66299, 7.25826 ], [ 20.049, 4.46463, 0.870477 ], [ 20.9553, 4.98011, 2.25049 ], [ 20.7051, 2.96596, 0.805888 ], [ 2.3246, 6.04122, 22.8426 ], [ 1.62581, 6.78031, 24.2399 ], [ 3.67449, 4.67281, 23.3795 ], [ 17.4627, 21.7371, 8.47971 ], [ 16.7156, 21.644, 6.81646 ], [ 19.2883, 20.5996, 8.57419 ], [ 1.70807, 16.6043, 18.1743 ], [ 1.7967, 15.3315, 16.7667 ], [ 2.98531, 18.0622, 17.6664 ], [ 0.688039, 1.128, 19.9065 ], [ 1.04235, 2.78353, 19.486 ], [ 1.81292, 0.10538, 19.9411 ], [ 12.3158, 4.02885, 18.3316 ], [ 10.3965, 3.99078, 18.5202 ], [ 12.1846, 5.81591, 17.2982 ], [ 13.9762, 7.09324, 5.82804 ], [ 14.4069, 5.928, 4.65352 ], [ 12.8033, 8.20615, 5.18547 ], [ 14.0945, 16.5343, 6.33933 ], [ 14.3185, 16.0146, 5.01451 ], [ 13.3635, 18.2675, 6.27759 ], [ 23.0404, 8.61003, 3.29605 ], [ 21.8032, 9.6713, 3.42562 ], [ 24.5912, 8.75989, 4.26988 ], [ 4.89096, 22.2302, 18.7795 ], [ 5.71053, 22.0135, 16.7725 ], [ 6.31926, 21.63, 19.9839 ], [ 19.8926, 3.38453, 18.396 ], [ 20.4497, 3.37107, 16.9424 ], [ 20.9675, 2.5959, 19.7375 ], [ 21.2489, 23.0844, 23.6609 ], [ 22.0425, 23.5627, 21.9609 ], [ 22.5778, 22.3805, 24.6867 ], [ 7.0419, 9.43506, 14.4685 ], [ 6.08643, 9.32149, 16.087 ], [ 9.04449, 8.91509, 14.7362 ], [ 14.2591, 22.8055, 13.0073 ], [ 15.4546, 21.6339, 11.9183 ], [ 14.8791, 23.2412, 14.6901 ], [ 19.5668, 12.6931, 2.99099 ], [ 18.7965, 13.2816, 0.920546 ], [ 18.2095, 12.1251, 4.35553 ], [ 3.81828, 8.70016, 17.9453 ], [ 3.16259, 8.31073, 19.7805 ], [ 2.24957, 8.57689, 16.6321 ], [ 3.31826, 9.81449, 7.08155 ], [ 5.13677, 9.74034, 7.91099 ], [ 2.19545, 8.93505, 8.33615 ], [ 7.50327, 5.24867, 0.733896 ], [ 8.50913, 6.82036, 0.171821 ], [ 7.79612, 5.6644, 2.7124 ], [ 12.1255, 7.96966, 14.6857 ], [ 13.7797, 7.651, 13.9206 ], [ 12.503, 10.1788, 14.7728 ], [ 21.9111, 20.2499, 10.8339 ], [ 21.5308, 19.8898, 12.3477 ], [ 23.8783, 20.6563, 10.6177 ], [ 23.5429, 21.038, 4.03627 ], [ 23.107, 19.5675, 3.63148 ], [ 24.1966, 21.0288, 5.59101 ], [ 22.2353, 2.9957, 13.6472 ], [ 24.046, 2.56302, 13.5177 ], [ 21.1689, 2.52187, 12.2454 ], [ 20.8272, 18.9451, 15.6657 ], [ 19.9659, 19.4714, 16.6838 ], [ 22.0914, 18.3764, 16.739 ], [ 13.1656, 12.9849, 16.0493 ], [ 14.0053, 12.6933, 17.2683 ], [ 12.9931, 14.4964, 16.1895 ], [ 11.4668, 20.9409, 6.89848 ], [ 10.752, 21.5482, 5.5702 ], [ 11.2755, 21.8696, 8.50685 ], [ 3.8948, 2.61171, 14.291 ], [ 3.98252, 0.49986, 14.2959 ], [ 4.77639, 2.97038, 15.93 ], [ 5.01931, 0.074088, 3.96519 ], [ 3.28825, 0.721451, 4.49623 ], [ 6.17956, 1.61641, 3.7895 ], [ 6.60313, 21.4466, 13.7821 ], [ 6.84216, 19.7402, 13.2769 ], [ 7.6772, 22.6769, 12.265 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
2244948417054563328011247545019540241123808480517309528195692154531350205908255581803754295680637378617422196858272391386972109840150413243456101657057995
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.024236, 0.0372258, -0.109593 ], [ -0.00014143, -0.0174563, 0.109283 ], [ 0.043516, -0.0353738, -0.017228 ], [ -0.05079, 0.00831794, 0.0130427 ], [ 0.0437947, -0.00951304, 0.0464724 ], [ 0.0165053, 0.00086822, -0.0510442 ], [ 0.0151294, -0.00616074, -0.0221078 ], [ -0.0303688, 0.00531061, 0.0319298 ], [ 0.0170336, -0.00535111, -0.00710932 ], [ -0.0495929, -0.0956757, 0.0741564 ], [ 0.0736301, 0.103246, -0.0641946 ], [ -0.0194858, -0.0013734, -0.0125838 ], [ 0.0340498, 0.0413832, -0.0390444 ], [ -0.0425799, -0.0346576, 0.0192838 ], [ 0.0111358, -0.0122213, 0.019183 ], [ 0.0111901, 0.0118431, 0.0618694 ], [ 0.00501875, -0.00987066, -0.00308723 ], [ -0.0158068, -0.00016656, -0.0617575 ], [ -0.0371882, 0.0479574, -0.00202715 ], [ -0.0104066, -0.0304185, 0.0223878 ], [ 0.0391548, -0.00972496, -0.0305589 ], [ -0.0460378, 0.029368, -0.0067638 ], [ 0.0158905, 0.00745164, 0.00378186 ], [ 0.0267767, -0.0286629, -0.00931752 ], [ 0.0667464, -0.277436, -0.0727866 ], [ -0.0641565, 0.231467, 0.0251121 ], [ 0.00282412, 0.038564, 0.059209 ], [ -0.0719299, -0.0992563, -0.0361105 ], [ -0.00447068, 0.0710499, 0.00829739 ], [ 0.0786351, 0.0253794, 0.0189248 ], [ -0.079218, -0.0902576, 0.0784446 ], [ 0.0409595, 0.054632, 0.0102643 ], [ 0.0326976, 0.0266811, -0.0927659 ], [ 0.0387811, -0.0754965, -0.00953873 ], [ -0.0576779, 0.0408887, 0.00832118 ], [ 0.028843, 0.0388825, -0.00055458 ], [ 0.00529623, 0.0100629, 0.0420255 ], [ 0.0040111, -0.0148156, -0.0150211 ], [ -0.0138846, 0.00339073, -0.023104 ], [ 0.0793137, 0.0111824, -0.0612839 ], [ -0.0329522, -0.0329274, 0.0413413 ], [ -0.0534186, 0.0282968, 0.0290048 ], [ -0.0492918, 0.014988, 0.0162419 ], [ -0.0148478, -0.0102609, -0.00974425 ], [ 0.056797, -0.0018996, -0.00336423 ], [ -0.0223031, 0.0287962, -0.0589935 ], [ 0.00505044, 0.0220835, 0.0053126 ], [ 0.0246519, -0.0534106, 0.060324 ], [ 0.0165361, 0.0421823, -0.00759139 ], [ -0.00353484, -0.058958, 0.0142829 ], [ -0.0108185, 0.024527, -0.0112834 ], [ -0.0382653, -0.0362705, -0.0584623 ], [ -0.00761282, 0.0122231, 0.0230444 ], [ 0.0415347, 0.0315485, 0.0317204 ], [ -0.0536925, -0.00872331, 0.0264742 ], [ 0.0201959, 0.00915081, -0.0156916 ], [ 0.0354962, -0.00173996, -0.0121054 ], [ 0.264371, 0.268437, -0.0106807 ], [ -0.287111, -0.241671, 0.0456558 ], [ 0.0229585, -0.0186648, -0.0481345 ], [ -0.0623354, -0.0143015, 0.0105915 ], [ 0.0146034, 0.00344121, -0.00384462 ], [ 0.0539066, 0.011765, -0.0014548 ], [ 0.173809, -0.104345, 0.155474 ], [ -0.0467823, 0.0128163, 0.00808534 ], [ -0.125933, 0.0892368, -0.160795 ], [ -0.0103538, -0.028699, 0.0586574 ], [ -0.00320019, 0.00023573, 0.00046384 ], [ 0.014496, 0.0269873, -0.0592649 ], [ -0.0300777, 0.00816975, -0.0134249 ], [ -0.00276103, -0.00259771, -0.00122146 ], [ 0.0208234, -0.00941532, 0.0101238 ], [ 0.106762, -0.0703949, -0.0684905 ], [ 0.0163491, 0.0139867, 0.0118605 ], [ -0.128306, 0.0615758, 0.0471961 ], [ -0.0665548, -0.0910693, 0.245986 ], [ 0.0775798, 0.0542973, -0.207732 ], [ -0.0110523, 0.0435958, -0.0391189 ], [ 0.111775, 0.0491389, 0.0368382 ], [ -0.0614155, 0.0291339, -0.0249827 ], [ -0.0539454, -0.081091, -0.00460101 ], [ -0.0281213, -0.0579596, 0.0637681 ], [ 0.0348142, 0.0242857, -0.0111982 ], [ -0.0106846, 0.0348158, -0.051685 ], [ -0.126228, -0.0521933, -0.023398 ], [ 0.0329411, 0.0111546, 0.0409113 ], [ 0.0930849, 0.0345328, -0.0107278 ], [ -0.00080583, 0.0882123, 0.0756451 ], [ -0.0076004, -0.0817042, -0.0130462 ], [ 0.0131673, -0.00482788, -0.0500479 ], [ -0.0184869, -0.0229027, -0.0200365 ], [ -0.00051089, -0.0140083, 0.00888205 ], [ 0.0252368, 0.0309736, -0.00172335 ], [ 0.0343474, 0.0413841, -0.065988 ], [ -0.0178267, -0.0418537, 0.0224633 ], [ -0.00491591, 0.00162095, 0.0437064 ], [ 0.0614402, 0.0480436, -0.0233781 ], [ 0.00051049, -0.00137834, -0.00821722 ], [ -0.0609434, -0.0493216, 0.029786 ], [ -0.141692, -0.0346496, 0.00227349 ], [ 0.0519808, -0.0277518, -0.0405987 ], [ 0.0819577, 0.0587584, 0.0350143 ], [ 0.0398455, -0.0151987, -0.0105938 ], [ 0.00856195, 0.0134582, 0.014988 ], [ -0.0522249, 0.00461251, -0.00897412 ], [ 0.0742296, 0.00889772, 0.0423455 ], [ -0.0649175, 0.0496579, 0.00431252 ], [ -0.0092867, -0.0556855, -0.0372839 ], [ -0.0678417, 0.0949533, -0.0259367 ], [ 0.0226821, 0.0469058, 0.0451161 ], [ 0.0414339, -0.138247, -0.0241251 ], [ 0.0603009, -0.0706646, -0.0458275 ], [ -0.0208913, 0.0223237, 0.0476865 ], [ -0.044548, 0.0566964, -0.00712647 ], [ 0.0638189, -0.0345652, 0.0015343 ], [ 0.00695502, -0.00683768, 0.00678605 ], [ -0.0681601, 0.0483707, 0.00272459 ], [ 0.0430216, 0.0372196, -0.0398929 ], [ 0.00823734, 0.0238158, 0.0268128 ], [ -0.0445271, -0.0485232, 0.0176032 ], [ -0.244404, 0.147494, 0.0121555 ], [ 0.0239281, 0.027932, -0.00697649 ], [ 0.223502, -0.176011, -0.00535384 ], [ -0.0657489, 0.0699464, -0.0302305 ], [ 0.0385962, -0.01091, 0.00923764 ], [ 0.0230795, -0.0602594, 0.0265584 ], [ 0.0175275, 0.0123964, 0.0790271 ], [ 0.0118548, -0.0443698, -0.0601071 ], [ -0.0321643, 0.0309298, -0.0231744 ], [ -0.0796036, 0.170313, 0.392633 ], [ 0.0676503, -0.148506, -0.392625 ], [ 0.00906683, -0.02502, 0.00155117 ], [ 0.119335, -0.116452, -0.026397 ], [ -0.091411, 0.100545, 0.0204756 ], [ -0.0250796, 0.0144982, 0.00386712 ], [ 0.0622831, -0.0333319, -0.0530443 ], [ -0.0255451, 0.00602558, 0.0792835 ], [ -0.0338364, 0.0166946, -0.0265107 ], [ -0.0819294, -0.00458062, 0.257913 ], [ 0.101501, -0.014552, -0.209198 ], [ -0.015672, 0.0158293, -0.0472074 ], [ 0.00422497, 0.0140808, -0.0521124 ], [ 0.00127495, -0.00546041, 0.0413488 ], [ -0.00012308, 0.00025168, 0.00207611 ], [ 0.0694172, -0.0113597, 0.0106412 ], [ 0.0186333, -0.0100408, -0.016614 ], [ -0.0752854, 0.0118222, -0.00748793 ], [ 0.0247334, -0.0479537, -0.04233 ], [ -0.033724, 0.0466648, 0.0418974 ], [ 0.0162022, -0.00267136, -0.0025448 ], [ -0.0649298, 0.0001004, -0.0338023 ], [ 0.0266369, -0.025436, 0.0858679 ], [ 0.0413115, 0.023005, -0.055766 ], [ -0.0668019, -0.00853668, 0.0248448 ], [ 0.00557495, 0.0152164, -0.0516535 ], [ 0.028681, -0.00327334, 0.0490602 ], [ 0.032772, -0.0111599, 0.041579 ], [ -0.0483758, -0.00462295, -0.0152299 ], [ 0.0117299, 0.0100854, -0.02513 ], [ 0.032306, 0.046271, 0.075655 ], [ -0.0209403, -0.0293658, -0.0105198 ], [ -0.020218, -0.0267893, -0.0640626 ], [ 0.0186886, 0.107809, -0.00208211 ], [ -0.00303971, -0.0183005, 0.00323638 ], [ -0.0232444, -0.0858809, 0.00663284 ], [ 0.0943177, 0.0450535, -0.189145 ], [ -0.0377284, -0.0395923, 0.167635 ], [ -0.0571645, -0.00685043, 0.00382725 ], [ 0.0204439, 0.173202, -0.0342383 ], [ -0.0560428, -0.18039, -0.0427109 ], [ 0.031601, 0.0022233, 0.0827608 ], [ 0.0200528, 0.004588, 0.0245817 ], [ -0.0252452, 0.00119116, -0.00437964 ], [ 0.0130653, -0.00044905, -0.01386 ], [ 0.236654, -0.148781, -0.297532 ], [ -0.283323, 0.171094, 0.295119 ], [ 0.0449385, -0.0239836, 0.00998249 ], [ -0.115559, -0.190791, -0.245008 ], [ 0.165338, -0.0891199, 0.251167 ], [ -0.0517464, 0.273626, 0.00014763 ], [ 0.0742519, -0.064558, 0.15089 ], [ -0.0691892, 0.0766379, -0.113792 ], [ -0.00164162, -0.00243815, -0.035139 ], [ 0.0175468, -0.0865352, 0.0299303 ], [ 0.00032063, 0.0884402, -0.0046132 ], [ -0.0152284, -0.00342184, -0.0264347 ], [ -0.0180223, 0.0563343, 0.00652472 ], [ 0.0497421, -0.00916461, -0.0112357 ], [ -0.0335267, -0.0426026, 0.00351372 ], [ 0.0397606, 0.0662081, -0.0494803 ], [ -0.0052366, -0.0162035, -0.00802429 ], [ -0.0334037, -0.0392681, 0.068308 ] ]
null
[]
null
null
null
-1,102.7947
null
0.09209
0.443441
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:38:00
3763211120694531389679785219493966346159029886407309852831961023292873577620891183005020010451205671608337730430542184794386654911027479594579586042138867
PO_3763211120694531389679785
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
3964562156898959891171001276949650675826665634573945938171421052411948217406818939221162890556903724912235383174936080286373973719959296759842364184153542
CO_3964562156898959891171001
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.77707, 0, 0 ], [ -0.000001, 24.77707, 0 ], [ -0.000001, -0.000001, 24.77707 ] ]
[ [ 26.5967, -3.17574, -35.2569 ], [ 24.6825, -3.0379, -35.1301 ], [ 26.9697, -4.53143, -36.4051 ], [ 50.5926, 47.9473, -1.08317 ], [ 51.7468, 49.2699, -0.40914 ], [ 51.6838, 47.6105, -2.52421 ], [ 14.2786, 2.0799, 16.7788 ], [ 14.4937, 2.89283, 18.5403 ], [ 13.2176, 0.432215, 16.9801 ], [ -4.54417, -12.1124, -1.34267 ], [ -3.78874, -12.9248, -2.95613 ], [ -5.08132, -10.2916, -1.66952 ], [ 5.71532, 33.0124, 19.416 ], [ 7.05606, 34.0789, 19.7281 ], [ 6.64452, 31.369, 18.5138 ], [ -6.02179, 10.9441, 7.6805 ], [ -7.03389, 12.5147, 8.15513 ], [ -6.85525, 9.5845, 7.26834 ], [ 45.5345, 28.7358, 13.6043 ], [ 46.8943, 27.5104, 13.3879 ], [ 44.5642, 27.6624, 13.0456 ], [ 0.819096, -33.5354, 6.99832 ], [ 2.17366, -32.9349, 8.2042 ], [ 0.090386, -31.924, 7.07122 ], [ 32.7274, -34.5462, 18.2769 ], [ 30.9156, -34.8279, 17.5518 ], [ 33.2984, -35.9359, 19.4059 ], [ 8.69357, -27.5864, -25.7974 ], [ 10.3707, -27.5035, -25.0615 ], [ 7.72231, -28.2301, -24.0202 ], [ -15.1388, 3.74985, 9.01037 ], [ -14.2522, 4.18505, 7.54851 ], [ -14.1398, 4.12526, 10.7113 ], [ -13.1979, 29.718, 53.7558 ], [ -14.8706, 29.7933, 52.9501 ], [ -12.4679, 28.1045, 53.0664 ], [ 11.5315, -34.3156, -15.0715 ], [ 11.4227, -36.0227, -16.2593 ], [ 11.8026, -34.9181, -13.5548 ], [ 28.2774, 14.1763, 39.3035 ], [ 26.6573, 13.7452, 39.5303 ], [ 28.9814, 12.7467, 38.6384 ], [ 0.534828, 3.8835, 2.20613 ], [ 1.67165, 3.05234, 3.23248 ], [ 0.728681, 5.45045, 1.96956 ], [ -30.3254, 23.1801, 30.855 ], [ -29.907, 25.0259, 30.0145 ], [ -31.8129, 22.6664, 29.8386 ], [ -34.032, 13.1716, 25.7786 ], [ -34.705, 12.6345, 24.3263 ], [ -32.2716, 12.6969, 25.1768 ], [ -21.6084, 65.292, -22.3705 ], [ -21.9378, 64.897, -20.663 ], [ -21.4611, 63.6539, -23.3013 ], [ 71.0265, 22.4787, 40.4455 ], [ 70.1101, 23.8069, 39.0926 ], [ 70.1293, 22.2059, 41.8282 ], [ 56.3614, -19.7227, 3.02135 ], [ 55.1218, -19.7513, 4.5844 ], [ 55.8553, -21.0839, 1.67605 ], [ 28.4339, 18.2269, -13.7059 ], [ 30.144, 18.7265, -14.6177 ], [ 29.1035, 16.8916, -12.5314 ], [ -13.05, 5.03978, 63.2602 ], [ -12.3159, 6.63314, 63.866 ], [ -11.6829, 4.25833, 64.1476 ], [ 5.601, 1.77901, -0.540761 ], [ 5.11614, 2.53807, -2.15904 ], [ 6.61053, 0.06068, -0.322017 ], [ 45.1145, 2.94602, 28.087 ], [ 44.4649, 4.32802, 29.1481 ], [ 46.7962, 3.4846, 28.0192 ], [ -0.763451, 60.6506, 30.754 ], [ -2.59953, 60.4529, 30.739 ], [ -0.08714, 62.3845, 31.1334 ], [ 10.7124, 36.3959, 14.4907 ], [ 9.33776, 35.5372, 13.6182 ], [ 9.94958, 37.7862, 15.6906 ], [ -16.0725, 19.8226, 18.5548 ], [ -16.1806, 18.0456, 18.7573 ], [ -15.9433, 20.6968, 20.0407 ], [ 32.833, 34.706, 51.2339 ], [ 32.2492, 32.9445, 51.7332 ], [ 31.3034, 35.8713, 51.3161 ], [ 14.7977, 34.841, 20.4227 ], [ 15.4193, 35.2406, 18.8423 ], [ 15.3739, 33.0928, 20.5588 ], [ 3.68105, -27.3048, 19.2103 ], [ 2.68817, -27.333, 17.351 ], [ 4.91204, -28.3369, 18.7023 ], [ -0.604257, 19.0179, 1.05937 ], [ 0.761329, 17.5024, 1.40092 ], [ 0.564172, 20.308, 0.099765 ], [ 0.786429, 2.25774, 12.3706 ], [ 1.514, 2.30061, 10.7457 ], [ 1.01915, 0.489234, 12.7182 ], [ -34.3325, 54.3123, -28.5254 ], [ -32.5186, 54.324, -29.0606 ], [ -34.3136, 53.474, -26.6851 ], [ 4.21568, 53.4823, -16.3464 ], [ 5.97418, 53.3611, -15.5234 ], [ 4.38148, 52.2107, -17.6324 ], [ -39.429, 35.727, 6.88562 ], [ -37.5377, 35.2055, 6.39268 ], [ -40.2035, 35.6211, 5.40739 ], [ 16.0638, 36.4528, 15.3473 ], [ 17.3225, 35.6445, 14.3696 ], [ 14.8246, 36.2232, 14.1989 ], [ -17.8423, -14.6078, 11.1838 ], [ -16.7688, -14.1327, 9.78505 ], [ -19.6442, -14.835, 10.5359 ], [ -45.3536, 2.66055, 18.8688 ], [ -45.0625, 0.882805, 19.2044 ], [ -44.9001, 3.55226, 17.4886 ], [ -22.8196, -15.6706, 34.8132 ], [ -22.1771, -17.3592, 34.298 ], [ -24.2796, -14.8981, 33.5345 ], [ 15.6975, 17.8353, 28.6699 ], [ 16.3502, 17.2794, 30.545 ], [ 14.8489, 15.935, 28.005 ], [ -21.5906, 0.332599, 29.5843 ], [ -20.1681, -0.86622, 28.4562 ], [ -23.0512, -0.926242, 30.1796 ], [ 45.2177, 10.0477, 37.1038 ], [ 45.416, 8.3544, 37.5428 ], [ 44.3575, 9.75921, 35.4557 ], [ -7.56732, -28.1753, -4.20038 ], [ -6.27462, -29.4667, -3.00181 ], [ -8.30744, -29.9264, -4.76627 ], [ 56.2098, -19.2453, -9.6602 ], [ 57.7265, -20.0907, -10.3474 ], [ 54.9717, -19.4268, -10.9989 ], [ 10.9026, -1.30302, 9.81737 ], [ 9.97632, 0.393276, 9.3668 ], [ 11.3006, -1.09589, 11.7025 ], [ -35.6955, -2.69812, 50.0798 ], [ -34.4608, -3.32192, 48.9109 ], [ -35.1158, -3.77132, 51.4124 ], [ 15.4105, -7.33347, -8.93265 ], [ 14.9915, -9.03862, -8.58059 ], [ 17.0576, -7.5976, -9.28143 ], [ 20.3491, 17.61, 12.9282 ], [ 20.2009, 19.4742, 13.7022 ], [ 21.58, 16.175, 13.307 ], [ 12.0636, 22.1555, -9.23599 ], [ 11.2362, 21.4104, -7.71866 ], [ 13.7969, 21.3237, -9.1889 ], [ 23.8855, 45.4346, 30.4663 ], [ 22.2496, 45.618, 30.7351 ], [ 23.7278, 45.0182, 28.4772 ], [ -10.2491, 9.25369, 4.63101 ], [ -9.66292, 10.2511, 3.17774 ], [ -11.1932, 7.78491, 3.84593 ], [ 17.6469, -25.9556, 11.4178 ], [ 18.3968, -25.9218, 9.82163 ], [ 16.2069, -25.0327, 11.1147 ], [ -1.95344, 13.9265, 39.7542 ], [ -2.27304, 13.5417, 41.3703 ], [ -2.40421, 12.3018, 39.0209 ], [ 44.0883, 43.4192, -0.370173 ], [ 45.8407, 44.0216, -0.113671 ], [ 42.9609, 42.8887, 1.0602 ], [ 22.5134, 10.6022, -30.5246 ], [ 24.0438, 9.47653, -29.6882 ], [ 21.3388, 9.32054, -31.0169 ], [ -18.6489, 45.2886, 3.14004 ], [ -19.6101, 43.7685, 3.0976 ], [ -17.6905, 44.8308, 4.59199 ], [ 8.51068, -30.007, 32.9677 ], [ 10.0085, -31.2731, 33.8372 ], [ 8.9923, -28.4085, 33.1139 ], [ 2.1622, 35.4374, 1.61056 ], [ 1.1355, 35.4112, 3.26455 ], [ 1.1729, 35.094, 0.108781 ], [ -8.0132, -8.85367, 8.97591 ], [ -9.94187, -8.95693, 9.11156 ], [ -6.93463, -8.41756, 10.7973 ], [ -5.25157, 5.06592, 18.7645 ], [ -3.52327, 4.79523, 19.688 ], [ -4.96632, 4.43849, 17.2454 ], [ 26.2344, -16.0204, -3.26077 ], [ 25.4711, -17.7719, -2.91317 ], [ 28.0882, -16.711, -3.60097 ], [ 24.279, 3.70918, 46.4712 ], [ 24.5823, 3.48241, 48.4591 ], [ 25.6345, 3.04124, 45.2997 ], [ 15.4599, 26.8647, 50.6817 ], [ 17.3403, 27.1773, 51.0779 ], [ 15.1279, 25.2125, 50.7884 ], [ -15.0926, 10.956, 21.2677 ], [ -13.3873, 10.1582, 21.3551 ], [ -15.5904, 11.2083, 22.9316 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
5102970399742319334162456569633150742755129808563849702079222093026611406988915706545930777083697127813224160315966891083191216077679440184638361834467171
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.0539709, 0.0269704, 0.0176682 ], [ 0.0387349, -0.00893351, 0.0028052 ], [ 0.00872791, -0.00919602, -0.00911781 ], [ 0.0399134, 0.0268904, 0.00264526 ], [ -0.0242772, -0.0149063, 0.00673641 ], [ -0.0114568, -0.013404, -0.0145886 ], [ -0.0161725, -0.0231612, 0.0396195 ], [ -0.00700465, -0.0199056, -0.0346032 ], [ 0.0299102, 0.0441004, -0.0107344 ], [ -0.00409463, 0.0225106, -0.0276006 ], [ -0.0176511, 0.0256067, 0.0290353 ], [ 0.0239025, -0.0433572, -0.00012704 ], [ 0.00326008, -0.103768, -0.0452581 ], [ 0.041034, 0.0306226, 0.0154221 ], [ -0.0430937, 0.073173, 0.0323637 ], [ 0.0638362, 0.11718, 0.0408327 ], [ 0.0125417, -0.0275145, -0.0133152 ], [ -0.0810275, -0.0856244, -0.036987 ], [ 0.150999, 0.121019, 0.0741192 ], [ 0.0344804, 0.0317554, 0.00699209 ], [ -0.188783, -0.143481, -0.0859564 ], [ 0.0561661, -0.01454, 0.0340572 ], [ -0.0123538, -0.0290397, -0.00620737 ], [ -0.0392194, 0.0345765, -0.0219445 ], [ -0.0418832, -0.0233581, -0.0157943 ], [ 0.0540275, 0.00069909, 0.0240379 ], [ -0.0131091, 0.00952366, -0.0113085 ], [ -0.0363278, -0.0123191, 0.0770995 ], [ 0.00690835, 0.00292135, -0.0122364 ], [ 0.0249871, 0.0103134, -0.0652395 ], [ -0.00497814, -0.0111909, 0.0881202 ], [ 0.0235317, 0.0156667, -0.0274257 ], [ -0.0223283, -0.0003454, -0.0564944 ], [ 0.0168393, -0.0356995, -0.0180065 ], [ 0.00183481, 0.00121517, 0.010181 ], [ -0.0057198, 0.0359055, 0.0107415 ], [ -0.00936499, -0.0157369, -0.153544 ], [ -0.0134125, 0.0618772, 0.0368063 ], [ 0.0127484, -0.042278, 0.115106 ], [ 0.0655148, 0.0573497, 0.0103548 ], [ -0.0895294, -0.0119378, 0.0139593 ], [ 0.0308911, -0.0463891, -0.023794 ], [ -0.0761968, -0.141941, -0.0135055 ], [ 0.0394099, -0.024091, 0.0273479 ], [ 0.03695, 0.172846, -0.0149663 ], [ -0.0139346, 0.0655041, -0.0444999 ], [ -0.00960014, -0.0690763, 0.0265687 ], [ 0.0220353, 0.00337696, 0.0186035 ], [ 0.0718643, 0.00421891, 0.0505538 ], [ -0.0586761, -0.0231807, -0.0766978 ], [ -0.0109051, 0.0132461, 0.0210189 ], [ 0.0176719, -0.00959093, -0.0430136 ], [ -0.0132046, -0.00382021, 0.0229608 ], [ -0.00924417, 0.0191152, 0.0175839 ], [ 0.0311381, 0.0672117, -0.15504 ], [ 0.0240443, -0.0645257, 0.0695493 ], [ -0.0659485, -0.00559651, 0.0844139 ], [ -0.053024, -0.0202691, 0.0273344 ], [ 0.0447996, -0.0013316, -0.0541374 ], [ 0.00119149, 0.0251887, 0.0226056 ], [ 0.0751188, -0.015416, -0.0186823 ], [ -0.0475092, -0.0048498, 0.0233492 ], [ -0.0226104, 0.0156358, -0.0143364 ], [ 0.0170359, 0.0407146, 0.00094029 ], [ -0.032943, 0.011349, -0.0189112 ], [ 0.00603065, -0.0576026, 0.0141567 ], [ 0.0128445, -0.0320715, 0.0294783 ], [ 0.0186378, -0.0200203, 0.00123128 ], [ -0.0194112, 0.0498864, -0.0406968 ], [ -0.0453629, 0.0206326, 0.030865 ], [ -0.00490227, -0.0169197, -0.0115005 ], [ 0.0465651, -0.00351781, -0.0153847 ], [ 0.0170075, 0.00093677, 0.00371477 ], [ 0.0105261, 0.0210203, 0.00666434 ], [ -0.0305718, -0.0128561, -0.00156529 ], [ -0.0119664, 0.0404811, 0.0318498 ], [ -0.00388396, 0.00930529, 0.00688475 ], [ 0.0173536, -0.0472685, -0.0402668 ], [ -0.00350145, 0.0156297, -0.0526574 ], [ -0.00077934, -0.0226452, 0.00780186 ], [ 0.00086731, 0.0159721, 0.056272 ], [ -0.0379422, 0.0103696, 0.0163211 ], [ 0.00143636, 0.0323288, -0.0133396 ], [ 0.0328263, -0.0407967, -0.00122677 ], [ -0.00438712, -0.0255349, 0.0411279 ], [ 0.00965812, 0.0234884, -0.0461136 ], [ -0.0110811, 0.00245133, 0.0109204 ], [ -0.102055, 0.0564252, -0.0474004 ], [ 0.026782, 0.00100145, 0.0592344 ], [ 0.0794248, -0.0583264, -0.0147399 ], [ 0.0786516, -0.015867, -0.0179195 ], [ -0.0453751, 0.0408839, -0.00522539 ], [ -0.0373248, -0.0195858, 0.0251393 ], [ -0.00888691, -0.0160954, 0.0135827 ], [ 0.010727, 0.0163207, -0.0227033 ], [ 0.00395801, -0.0049729, 0.012802 ], [ 0.01612, -0.0236582, 0.0632927 ], [ -0.0167706, -0.00435298, 0.00198126 ], [ -0.00338862, 0.0224721, -0.0606627 ], [ 0.048934, 0.0022285, 0.0229541 ], [ -0.0364576, 0.00992707, -0.0220279 ], [ -0.00962572, -0.0120156, -0.00424503 ], [ 0.114601, -0.00453897, 0.0828874 ], [ -0.0527145, 0.00720398, 0.0067211 ], [ -0.0504698, -0.0038146, -0.0947508 ], [ 0.0403233, 0.00492848, 0.0389942 ], [ 0.0381197, -0.00273993, 0.00057438 ], [ -0.0771654, -0.00026419, -0.0347883 ], [ -0.0314722, -0.00110403, -0.00799866 ], [ -0.00659942, -0.0042234, -0.00261998 ], [ 0.0327822, 0.00682204, 0.0103546 ], [ -0.0429376, -0.0247002, 0.101169 ], [ 0.00597261, -0.00290576, -0.0310467 ], [ 0.0306451, 0.017028, -0.0658705 ], [ -0.03152, 0.00742868, -0.0371459 ], [ -0.0228972, 0.0248419, -0.00311652 ], [ 0.0583806, -0.0388801, 0.0355566 ], [ -0.015007, -0.100506, 0.03345 ], [ -0.0184478, 0.0217659, -0.0599416 ], [ 0.0416158, 0.0837194, 0.0225512 ], [ 0.0160375, -0.081475, -0.0288232 ], [ -0.0713827, 0.0420684, 0.0556859 ], [ 0.0504177, 0.0315832, -0.0233065 ], [ -0.0254666, 0.00258679, -0.0214999 ], [ 0.01553, -0.0348774, 0.0215588 ], [ 0.0156406, 0.0273564, 0.00988895 ], [ 0.0281887, -0.124477, 0.0270993 ], [ -0.0398672, 0.061095, -0.0225161 ], [ 0.0053529, 0.0623781, -0.0015084 ], [ 0.00662252, -0.0243215, -0.0213723 ], [ -0.0112011, 0.0149118, 0.0129635 ], [ 0.00350767, 0.00685125, 0.00880155 ], [ -0.0103988, 0.0623794, 0.0365482 ], [ 0.0315247, -0.041217, 0.0139263 ], [ -0.0134416, -0.0128628, -0.0457808 ], [ 0.0112169, -0.00952931, 0.00933781 ], [ 0.00181388, 0.010104, -0.0306252 ], [ -0.0122219, -0.00876661, 0.0241457 ], [ -0.0587984, 0.00925559, 0.0213297 ], [ -0.0169374, -0.0127624, 0.00435537 ], [ 0.0783584, 0.00139801, -0.0235576 ], [ -0.0255818, 0.0353294, -0.00254684 ], [ 0.0278745, -0.0760388, -0.0202443 ], [ -0.0143301, 0.0419525, 0.0203952 ], [ 0.0439163, -0.0163715, 0.0208717 ], [ -0.00159045, -0.00008877, -0.0257282 ], [ -0.0428899, 0.0163791, -0.00493033 ], [ 0.0936231, -0.0149752, -0.0693181 ], [ -0.104821, 0.0218933, 0.0324704 ], [ 0.0219165, 0.0008495, 0.0423696 ], [ -0.00942221, -0.0217386, -0.0246875 ], [ -0.0069349, 0.00151241, 0.0133895 ], [ 0.0132162, 0.0192352, 0.0195761 ], [ 0.0298959, -0.0116763, 0.0336064 ], [ 0.0198843, -0.0104603, -0.0351382 ], [ -0.0454937, 0.0221885, 0.00201368 ], [ 0.020682, -0.00410526, -0.082906 ], [ -0.013109, -0.0101641, 0.0904127 ], [ 0.00127157, 0.00724426, -0.0127337 ], [ -0.0180389, -0.00491656, -0.0105713 ], [ -0.014744, -0.0190394, 0.0218338 ], [ 0.0312142, 0.0147761, -0.00981434 ], [ 0.0288796, -0.0332668, 0.0254033 ], [ -0.026232, 0.0430785, -0.0224301 ], [ -0.00732898, -0.00251233, -0.00427325 ], [ -0.00144357, 0.00769089, 0.00317245 ], [ -0.0208361, -0.0133195, -0.0201994 ], [ 0.0233922, 0.00755883, 0.0234267 ], [ 0.0083424, -0.162576, 0.0123866 ], [ -0.0616457, 0.0518333, -0.038766 ], [ 0.0409489, 0.0914995, 0.0239645 ], [ -0.00751104, -0.00100549, 0.0378484 ], [ 0.0107711, 0.00045912, -0.044794 ], [ 0.00028944, -0.000672, 0.00457537 ], [ 0.0083076, -0.00125851, 0.0480664 ], [ 0.0397977, 0.00787057, 0.0164474 ], [ -0.042424, -0.0046309, -0.0645409 ], [ 0.0515792, 0.040602, 0.125136 ], [ -0.050383, 0.00361592, -0.0204597 ], [ 0.0129929, -0.0411346, -0.102282 ], [ 0.0140468, -0.0731976, 0.0176047 ], [ 0.0072303, 0.0334843, -0.00698934 ], [ -0.0318797, 0.0341757, -0.0108166 ], [ 0.0184186, 0.00214615, 0.0350854 ], [ 0.00015331, -0.00755041, -0.0724668 ], [ -0.0162585, 0.00866369, 0.0333478 ], [ 0.0654555, 0.112891, 0.00883171 ], [ -0.0506095, -0.0145303, -0.0105312 ], [ -0.0154809, -0.0921008, -0.00256999 ], [ 0.0296751, -0.00856135, -0.0298641 ], [ -0.0169908, 0.0152317, -0.0111257 ], [ -0.0114625, -0.00224886, 0.0393162 ] ]
null
[]
null
null
null
-1,103.34919
null
0.059946
0.252219
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:12:58
11370136973733221496366168943668018775128555275574702311865332429165870259087137883867708674033011016929887842500186266806044591093166692116148554058982396
PO_1137013697373322149636616
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
3973650136675323132414676042573138180538191430430491003685588244749426822735065939375577649334635560697029377054825831884175259123565281714944917857096406
CO_3973650136675323132414676
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 25.09724, 0, 0 ], [ -0.000001, 25.09724, 0 ], [ -0.000001, -0.000001, 25.09724 ] ]
[ [ 23.3066, -3.28024, -32.296 ], [ 21.6113, -3.38163, -33.4695 ], [ 23.9939, -5.02663, -32.4268 ], [ 48.6137, 47.425, -1.84484 ], [ 49.8045, 48.4716, -1.08378 ], [ 48.6431, 47.7803, -3.73349 ], [ 12.892, 2.91256, 15.9297 ], [ 13.8714, 3.68945, 17.2135 ], [ 11.8046, 1.53783, 16.6783 ], [ -6.38373, -8.33757, -2.90539 ], [ -4.69026, -8.97478, -2.93383 ], [ -6.59403, -7.72845, -1.40774 ], [ 5.83205, 32.5537, 18.1591 ], [ 6.77678, 33.402, 19.3187 ], [ 7.10002, 32.211, 16.8801 ], [ -6.03921, 10.3452, 6.91585 ], [ -6.36123, 9.20382, 8.32243 ], [ -6.6554, 9.3542, 4.99899 ], [ 46.4665, 29.1682, 14.0056 ], [ 48.041, 28.217, 13.5725 ], [ 45.2681, 27.7661, 13.5373 ], [ -1.09464, -32.514, 8.37871 ], [ 0.575527, -32.0494, 8.68991 ], [ -1.90968, -31.542, 7.35971 ], [ 31.4584, -34.5874, 18.9171 ], [ 30.7019, -35.1559, 17.4268 ], [ 31.609, -35.8162, 20.0018 ], [ 9.04728, -28.3093, -26.053 ], [ 10.856, -27.8862, -26.638 ], [ 9.07379, -29.6125, -24.6003 ], [ -10.3457, -0.775375, 7.57939 ], [ -11.0557, 0.364176, 6.2224 ], [ -11.5603, -0.921977, 8.66426 ], [ -11.4138, 28.2589, 53.3583 ], [ -13.1571, 28.8391, 53.4931 ], [ -10.9535, 27.9754, 51.6383 ], [ 13.3357, -34.4181, -15.0985 ], [ 14.5346, -34.2939, -16.842 ], [ 13.1478, -36.1109, -15.2722 ], [ 29.465, 15.0371, 39.2829 ], [ 27.487, 15.7249, 40.2906 ], [ 29.2604, 13.6425, 38.1558 ], [ 0.515555, 0.961516, 1.31588 ], [ 0.579876, -0.235121, 2.63079 ], [ 2.00036, 1.63012, 1.26842 ], [ -31.4801, 21.7659, 30.4793 ], [ -33.1112, 22.5577, 31.2228 ], [ -31.8916, 19.9812, 30.5802 ], [ -34.8913, 12.2631, 24.5031 ], [ -36.3912, 11.7387, 23.3436 ], [ -34.2918, 13.4598, 23.2221 ], [ -20.8752, 67.1236, -20.8073 ], [ -20.9104, 67.4454, -18.5386 ], [ -21.3213, 65.4774, -20.6483 ], [ 68.7003, 20.9081, 40.119 ], [ 67.8688, 22.0257, 39.2933 ], [ 67.5719, 19.8395, 41.0783 ], [ 58.6282, -20.7617, 3.4869 ], [ 58.2809, -21.3714, 5.29307 ], [ 57.6438, -21.4004, 2.15436 ], [ 29.1714, 18.4517, -15.5834 ], [ 30.9274, 18.591, -15.3519 ], [ 28.829, 17.7011, -13.8312 ], [ -15.901, 6.15583, 64.7237 ], [ -14.9189, 7.47764, 64.3357 ], [ -14.4226, 5.24429, 65.3203 ], [ 6.11233, 1.63172, 0.127177 ], [ 5.44922, 2.06489, -1.54613 ], [ 7.15922, 0.041229, 0.034356 ], [ 45.8022, 3.55503, 26.008 ], [ 45.6798, 5.12172, 26.9167 ], [ 46.8695, 2.19448, 26.4837 ], [ -0.978113, 62.0799, 31.939 ], [ -2.85372, 61.0858, 32.0941 ], [ -0.976776, 63.907, 31.8993 ], [ 11.82, 35.9279, 13.4238 ], [ 11.2106, 36.4341, 11.9709 ], [ 13.5563, 34.8851, 13.4169 ], [ -18.1936, 21.1256, 19.5178 ], [ -18.7789, 19.6877, 19.3357 ], [ -17.856, 20.9809, 21.1718 ], [ 32.9326, 35.1457, 54.5585 ], [ 32.7475, 33.1914, 54.2054 ], [ 31.2942, 35.6642, 54.2509 ], [ 12.3959, 35.013, 20.7805 ], [ 12.4145, 36.1336, 19.43 ], [ 13.4212, 33.539, 20.2884 ], [ 2.97856, -25.8477, 17.422 ], [ 1.45262, -26.6627, 17.5854 ], [ 4.44136, -26.9959, 17.232 ], [ -0.202953, 19.5265, 1.79146 ], [ 1.28571, 18.8685, 2.24289 ], [ 0.02467, 20.585, 0.217654 ], [ 1.53355, 1.53186, 12.7003 ], [ 2.36648, 0.440801, 11.4177 ], [ 1.96212, 0.627665, 14.2336 ], [ -34.4364, 56.2791, -30.3491 ], [ -32.7581, 56.3353, -30.3362 ], [ -34.9548, 54.9245, -29.1472 ], [ 6.5219, 52.6836, -16.9802 ], [ 5.50235, 53.9838, -15.7177 ], [ 5.13413, 50.9303, -17.2499 ], [ -36.0577, 42.2989, 1.83967 ], [ -35.707, 41.0218, 0.687703 ], [ -37.7254, 41.6206, 2.25637 ], [ 19.5797, 35.7743, 18.9005 ], [ 19.8525, 36.3357, 17.2967 ], [ 20.134, 33.9334, 18.9178 ], [ -16.5141, -13.8862, 9.44643 ], [ -16.6418, -14.2076, 7.81373 ], [ -18.334, -13.5163, 9.66371 ], [ -46.5834, 3.26518, 21.0145 ], [ -46.883, 1.59801, 20.0955 ], [ -45.5669, 4.37509, 19.661 ], [ -21.5574, -14.3308, 35.9919 ], [ -21.6351, -16.0262, 36.5207 ], [ -22.8101, -14.1059, 34.7949 ], [ 17.4394, 16.6576, 31.2274 ], [ 17.9207, 14.8486, 31.337 ], [ 16.2818, 16.917, 29.9631 ], [ -22.9226, -1.31993, 33.7523 ], [ -22.3007, -3.0486, 34.1968 ], [ -24.307, -1.56228, 32.5949 ], [ 42.9968, 7.87487, 36.9123 ], [ 44.127, 6.5038, 37.4963 ], [ 43.9103, 9.45803, 37.7966 ], [ -8.48594, -33.285, -7.46824 ], [ -7.81056, -32.9579, -5.76355 ], [ -10.3575, -33.8163, -7.28211 ], [ 54.4266, -19.1402, -12.9761 ], [ 55.5753, -18.862, -12.1336 ], [ 53.7084, -20.7908, -12.0261 ], [ 10.7618, -0.590419, 10.8903 ], [ 10.1438, -0.120456, 12.778 ], [ 9.3127, 0.375867, 9.8982 ], [ -34.985, -2.42024, 46.6673 ], [ -34.4422, -3.27859, 45.1639 ], [ -34.1805, -2.95692, 47.9885 ], [ 11.5988, -10.9216, -7.84023 ], [ 10.0165, -10.079, -7.35013 ], [ 11.6122, -12.058, -9.33976 ], [ 21.3466, 17.1259, 12.8871 ], [ 20.621, 18.552, 13.8316 ], [ 22.89, 17.6593, 11.6695 ], [ 10.8264, 23.5952, -8.80965 ], [ 9.19583, 23.1985, -7.84422 ], [ 12.2315, 22.4409, -8.41016 ], [ 23.7908, 47.8566, 30.1565 ], [ 22.0552, 47.9447, 30.5853 ], [ 24.1499, 46.3314, 29.1213 ], [ -7.36672, 7.89041, 2.32832 ], [ -7.64635, 9.23491, 1.04722 ], [ -8.94636, 7.17579, 2.22567 ], [ 16.9014, -24.1039, 12.5923 ], [ 16.7097, -23.5022, 10.8401 ], [ 15.3932, -23.2865, 13.852 ], [ 0.028472, 16.817, 41.3473 ], [ -0.838665, 16.1837, 42.8854 ], [ -1.38707, 16.732, 40.0823 ], [ 43.63, 46.2725, 0.086277 ], [ 45.0801, 46.6305, -0.606833 ], [ 43.6184, 46.5755, 1.89372 ], [ 23.1968, 13.6856, -29.5068 ], [ 24.3406, 12.9508, -28.2153 ], [ 21.846, 12.5499, -29.9378 ], [ -15.9893, 43.539, 3.14363 ], [ -17.6637, 42.806, 3.23077 ], [ -15.4952, 43.9251, 4.92167 ], [ 9.14395, -30.9542, 33.9184 ], [ 10.4775, -32.1377, 34.5068 ], [ 9.46903, -29.108, 34.4594 ], [ 3.08324, 36.8879, 3.80718 ], [ 1.52293, 36.5682, 4.80196 ], [ 2.53486, 36.2136, 2.15157 ], [ -6.73491, -12.4418, 13.9886 ], [ -7.9554, -11.4067, 15.2221 ], [ -5.44941, -11.1815, 13.296 ], [ -4.38113, 5.82068, 18.8216 ], [ -3.12708, 5.6069, 20.1679 ], [ -3.95204, 5.39278, 17.0707 ], [ 27.349, -14.9683, -0.668935 ], [ 26.3774, -16.5754, -0.798356 ], [ 28.9968, -15.4757, -0.978415 ], [ 24.3276, 6.01308, 47.7765 ], [ 23.9113, 5.03901, 49.1389 ], [ 25.7332, 5.1046, 47.1108 ], [ 15.8453, 27.3374, 48.8735 ], [ 17.5508, 27.621, 49.4834 ], [ 16.0552, 25.4533, 48.0519 ], [ -17.1491, 11.019, 24.1597 ], [ -15.5484, 10.1207, 23.6705 ], [ -17.014, 11.1398, 25.9057 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9041534495616323206634365560126653972313493309332980287779320181040392006242127136509308354219078178059974688331473816503730907467690858092686526693691864
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.0493816, -0.0253713, -0.0430528 ], [ 0.0575462, 0.00648965, 0.0441452 ], [ -0.00810137, 0.0243982, -0.00139675 ], [ -0.022306, -0.0114276, -0.0617921 ], [ 0.0183338, 0.040607, 0.0112321 ], [ -0.00145906, -0.0120403, 0.0371993 ], [ -0.0122653, -0.0176734, -0.00371491 ], [ 0.0102887, 0.00897559, 0.0165575 ], [ 0.0235711, 0.0145569, -0.0125755 ], [ 0.0169463, -0.0561813, -0.119698 ], [ 0.00786306, -0.00792724, -0.00641167 ], [ -0.0218801, 0.0631462, 0.128609 ], [ -0.0275535, -0.0330413, -0.0335831 ], [ 0.0271073, 0.0329817, 0.047888 ], [ 0.00043979, -0.00557871, -0.00912451 ], [ -0.00953017, -0.0318359, -0.0706488 ], [ -0.00672994, -0.00045923, -0.00515011 ], [ 0.0200177, 0.0285616, 0.0741733 ], [ 0.0107468, -0.0538893, -0.0218841 ], [ -0.0128468, 0.0261707, 0.00645052 ], [ 0.00054309, 0.0256653, 0.0116225 ], [ 0.040581, -0.106826, 0.0967319 ], [ 0.0255573, 0.0153993, -0.00991908 ], [ -0.0633626, 0.0906879, -0.087184 ], [ 0.0108319, 0.107313, -0.0454591 ], [ -0.0145258, -0.0149028, -0.0358061 ], [ 0.0069019, -0.0928348, 0.0816655 ], [ 0.0392702, -0.00811177, 0.00940989 ], [ -0.0498068, -0.0192238, 0.0239269 ], [ 0.0118495, 0.0281463, -0.0259582 ], [ 0.0866156, 0.0402643, -0.129965 ], [ 0.0186746, -0.0184486, 0.0208967 ], [ -0.0997508, -0.0159542, 0.0984566 ], [ -0.00563956, 0.00788467, 0.0295087 ], [ 0.00313733, -0.0035111, -0.00888133 ], [ -0.00130443, -0.0062743, -0.013297 ], [ 0.0581131, 0.0642133, -0.0816728 ], [ -0.0393216, 0.013518, 0.0745294 ], [ -0.0191109, -0.0693097, 0.00748102 ], [ -0.0589081, 0.0506472, 0.0372119 ], [ 0.0561331, -0.0317454, -0.0356858 ], [ -0.0118767, -0.0138701, -0.00035685 ], [ -0.121101, -0.0446142, -0.0130174 ], [ -0.00908369, -0.0139364, 0.0236145 ], [ 0.132777, 0.0597852, -0.00864577 ], [ -0.045699, 0.00848383, 0.0120476 ], [ 0.037947, -0.00992478, -0.0114127 ], [ 0.0107858, 0.00164628, 0.00603937 ], [ -0.0407695, 0.0116047, -0.0498991 ], [ 0.0324424, -0.00818613, 0.0330945 ], [ 0.0173758, -0.00890735, 0.0148424 ], [ 0.0123149, 0.0833393, 0.100748 ], [ 0.00436982, -0.00122359, -0.0912671 ], [ -0.0185069, -0.0798028, -0.0144306 ], [ 0.0864098, -0.0959043, 0.0845669 ], [ -0.0767061, 0.109241, -0.0832402 ], [ -0.00288275, -0.01192, 0.00009095 ], [ 0.0331067, 0.028682, 0.0708733 ], [ -0.0107015, 0.00516742, -0.0492309 ], [ -0.0227581, -0.0257439, -0.0111973 ], [ -0.0407454, -0.016403, 0.0479765 ], [ 0.0479988, 0.00916265, -0.0126992 ], [ 0.00086084, 0.00223131, -0.0326312 ], [ -0.023962, -0.0590612, 0.0239489 ], [ 0.0272196, 0.0928018, -0.0357154 ], [ -0.0106726, -0.0304378, 0.00603285 ], [ 0.0103736, -0.0308804, -0.00610747 ], [ 0.00547916, -0.00294285, 0.00443221 ], [ -0.0196465, 0.0283325, -0.00505776 ], [ -0.0215383, 0.00404558, -0.0312168 ], [ 0.00590531, -0.0127716, 0.0116046 ], [ 0.0126456, 0.00742216, 0.0193341 ], [ -0.0405202, -0.0418485, 0.00714379 ], [ 0.0487792, 0.0525879, -0.00898276 ], [ -0.0198552, -0.00858974, 0.00476083 ], [ 0.110228, -0.0767007, 0.13202 ], [ -0.039756, 0.0236697, -0.115291 ], [ -0.0640447, 0.0473113, -0.0175878 ], [ 0.0556531, 0.190736, -0.0496831 ], [ -0.0839557, -0.20953, -0.0528112 ], [ 0.0323753, 0.0196962, 0.0935846 ], [ 0.0412664, -0.0827075, -0.00848038 ], [ 0.0164599, 0.0544397, 0.0130528 ], [ -0.0537388, 0.0228776, 0.00019581 ], [ -0.00188077, -0.0336289, 0.0283721 ], [ -0.00314147, 0.0286334, -0.0301231 ], [ 0.00248598, 0.0132304, 0.00531263 ], [ 0.066384, 0.0254602, -0.0135867 ], [ -0.0434485, -0.0362516, 0.00411705 ], [ -0.0292694, 0.00822997, 0.0130404 ], [ -0.0643307, 0.0414894, -0.0447935 ], [ 0.0813939, -0.0406339, 0.0233375 ], [ -0.0110039, -0.0328114, 0.0272452 ], [ 0.020003, -0.0119217, 0.00454995 ], [ -0.0232149, 0.0158025, 0.00144808 ], [ -0.0030115, 0.004478, 0.00600073 ], [ -0.126072, -0.0304468, 0.0133537 ], [ 0.099046, 0.00056291, -0.00249251 ], [ 0.0172299, 0.01677, -0.00950139 ], [ -0.0878783, -0.0374809, 0.0361641 ], [ 0.0359611, -0.0473529, -0.0450062 ], [ 0.0510468, 0.0815718, 0.0136836 ], [ -0.025781, 0.00636586, 0.0231844 ], [ 0.0256947, -0.0274456, -0.0267597 ], [ 0.00168657, 0.0220571, 0.0082339 ], [ 0.00010769, -0.0388145, 0.0609998 ], [ 0.00358099, 0.0182102, -0.0606556 ], [ -0.00847422, 0.0272846, -0.00249026 ], [ -0.024593, 0.0328812, 0.0973743 ], [ 0.0123779, -0.0279196, -0.11345 ], [ 0.0185274, -0.00626973, 0.0192129 ], [ 0.0253344, -0.00074015, -0.0612553 ], [ 0.00554204, 0.0360607, 0.0126238 ], [ -0.0331205, -0.0262891, 0.0435279 ], [ 0.0245496, 0.0320737, 0.0165527 ], [ -0.00150514, -0.0283336, 0.00759972 ], [ -0.0334135, 0.00495195, -0.0297208 ], [ 0.0376334, -0.0326774, 0.0526889 ], [ -0.00601069, 0.0253801, -0.00711284 ], [ -0.0380294, -0.00370755, -0.0525037 ], [ 0.0368078, -0.0289671, 0.0185026 ], [ -0.00996099, 0.0253983, -0.0113802 ], [ -0.0124467, -0.00285014, -0.0135114 ], [ 0.0523618, 0.0371161, 0.0368317 ], [ -0.0145497, 0.0131899, -0.00988943 ], [ -0.0430323, -0.0469645, -0.0292008 ], [ -0.0501565, 0.00031319, 0.00574736 ], [ -0.00561319, -0.0131333, -0.00569809 ], [ 0.045859, 0.0086709, -0.00449474 ], [ -0.331347, -0.147792, -0.19027 ], [ 0.327876, 0.0873958, 0.224297 ], [ 0.0045199, 0.0512451, -0.0437247 ], [ -0.0888247, 0.0504827, 0.0370909 ], [ 0.0340379, -0.0257659, -0.0693379 ], [ 0.0458474, -0.0227361, 0.0245645 ], [ -0.0809201, 0.0518986, -0.118456 ], [ 0.00538071, 0.00056294, 0.0107554 ], [ 0.075497, -0.0630414, 0.111649 ], [ 0.00960206, 0.00489944, 0.0112459 ], [ 0.00908295, -0.0177241, -0.0181262 ], [ -0.0154923, 0.0159609, 0.00933661 ], [ 0.0592001, 0.010762, -0.021261 ], [ 0.00180846, -0.00270127, -0.0205407 ], [ -0.067818, -0.0117661, 0.0284457 ], [ -0.0279798, -0.0103942, 0.0214098 ], [ 0.0492819, -0.00919923, -0.013803 ], [ -0.0314394, 0.0106063, -0.00019101 ], [ 0.0280375, 0.00715588, 0.0114809 ], [ -0.0226632, -0.00422837, -0.00074319 ], [ -0.0080957, 0.0071285, -0.00424738 ], [ 0.0362758, 0.0490386, -0.0194236 ], [ 0.0121099, -0.00628348, 0.0132284 ], [ -0.047444, -0.036695, 0.0113718 ], [ -0.0444576, 0.033532, 0.0397064 ], [ -0.00926026, -0.00783673, 0.0245107 ], [ 0.0518946, -0.0275617, -0.0583653 ], [ -0.0237869, -0.00036891, 0.0116695 ], [ 0.0203166, -0.00924999, -0.00921545 ], [ 0.00893047, -0.00150876, 0.00366653 ], [ -0.118695, -0.030038, 0.0469783 ], [ 0.115253, 0.0296982, -0.0422906 ], [ 0.00635581, 0.00439675, -0.00127761 ], [ 0.0327283, 0.0193516, 0.0244795 ], [ -0.0207026, 0.00621415, -0.0235948 ], [ -0.00945263, -0.0206256, -0.00107162 ], [ 0.0145949, 0.0077526, 0.0173576 ], [ -0.00554846, -0.00216203, 0.00893242 ], [ -0.0143087, -0.00418432, -0.0254832 ], [ 0.00863645, 0.0343767, 0.0123798 ], [ -0.00697032, 0.018307, -0.0004922 ], [ 0.00550675, -0.0544301, -0.00645756 ], [ -0.0243162, -0.00734248, 0.00566667 ], [ 0.0143144, 0.00441972, 0.00196276 ], [ 0.00942751, 0.00965536, 0.0029357 ], [ -0.00855743, 0.0565618, 0.0278024 ], [ 0.0503292, -0.0313679, -0.0472008 ], [ -0.0359267, -0.0192363, 0.0181762 ], [ -0.00635956, 0.00339689, 0.00815619 ], [ 0.00335472, -0.00154515, -0.017182 ], [ 0.00884477, -0.00848568, 0.0130434 ], [ -0.0506828, -0.0206713, -0.00323808 ], [ 0.00531795, 0.0241527, -0.00501941 ], [ 0.0439102, -0.00402472, -0.0103351 ], [ 0.0117395, 0.0336905, -0.0344029 ], [ -0.0272828, -0.0330473, 0.0475456 ], [ 0.0190847, -0.00660275, -0.0143119 ], [ 0.0169192, -0.0671592, -0.0364282 ], [ 0.00117247, 0.00741094, 0.00415734 ], [ -0.0174545, 0.0724155, 0.0228706 ], [ 0.0295633, -0.0219563, -0.05298 ], [ -0.0330939, 0.0194906, 0.00326084 ], [ 0.00252794, 0.002147, 0.0432855 ] ]
null
[]
null
null
null
-1,103.39401
null
0.061995
0.409678
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:40:18
8116303110354117577393817621471539411344135612471617088763758065228704565199142722225902033851793599692273459529939252340147760617359468462422447236570413
PO_8116303110354117577393817
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
3981517427358769673764352068667421814062342550052442849512722722117690645769508205815895910052973368393845272417650857432935050969505702586179210212234246
CO_3981517427358769673764352
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 23.69338, 0, 0 ], [ -0.000001, 23.69338, 0 ], [ -0.000001, -0.000001, 23.69338 ] ]
[ [ 6.51725, 4.90185, 19.6087 ], [ 6.07249, 4.458, 21.1553 ], [ 5.15831, 5.9068, 18.6326 ], [ 16.0505, 12.4973, 11.5718 ], [ 14.597, 13.2748, 10.4592 ], [ 15.0464, 12.0428, 13.187 ], [ 21.9741, 12.537, 12.8063 ], [ 21.6316, 12.2789, 10.9552 ], [ 20.3431, 13.3455, 13.2078 ], [ 11.2355, 17.8087, 15.924 ], [ 12.222, 18.7128, 14.9819 ], [ 9.70884, 17.9645, 15.0404 ], [ 7.03424, 16.5502, 12.0003 ], [ 5.80263, 15.3311, 11.9617 ], [ 6.51989, 17.7781, 10.7078 ], [ 16.9248, 6.10755, 14.4693 ], [ 17.1947, 4.67955, 13.4638 ], [ 16.9463, 5.62725, 16.4099 ], [ 11.497, 13.2426, 9.89436 ], [ 11.8938, 15.054, 9.84258 ], [ 9.84429, 13.2821, 10.8877 ], [ 3.27957, 13.0173, 14.8108 ], [ 1.53329, 12.8165, 14.0909 ], [ 4.12892, 11.5931, 14.2458 ], [ 19.2011, 14.6339, 21.4077 ], [ 18.9697, 16.528, 21.8239 ], [ 19.3928, 14.651, 19.4869 ], [ 4.74294, 18.9489, 2.9244 ], [ 4.73576, 20.4684, 3.73264 ], [ 2.68312, 18.3095, 2.48398 ], [ 19.298, 3.1714, 9.49486 ], [ 18.9006, 1.28864, 8.94715 ], [ 19.5533, 3.91951, 7.99442 ], [ 14.6957, 10.7008, 20.8648 ], [ 16.4852, 9.81496, 20.9569 ], [ 13.4474, 9.35473, 20.2653 ], [ 14.3236, 14.5534, 1.08476 ], [ 13.393, 15.538, -0.331681 ], [ 15.7109, 13.8771, -0.012319 ], [ 8.26688, 20.564, 22.7016 ], [ 7.09697, 19.4521, 23.4268 ], [ 9.66187, 19.2057, 22.3321 ], [ 10.4893, 11.2263, 3.92628 ], [ 11.4126, 12.7923, 4.05234 ], [ 8.75145, 11.8673, 3.30277 ], [ 10.2471, 9.1995, 22.8373 ], [ 11.0109, 9.76907, 24.3679 ], [ 9.27272, 11.0156, 22.3114 ], [ 22.7631, 8.01269, 15.4706 ], [ 22.5975, 9.39349, 14.0492 ], [ 23.1506, 6.58161, 14.3456 ], [ 18.066, 9.32388, 7.80929 ], [ 16.754, 9.09855, 8.94594 ], [ 17.3437, 8.71547, 6.12924 ], [ 2.78772, 21.6349, 9.2951 ], [ 3.47994, 23.3048, 9.32587 ], [ 3.70695, 20.7909, 8.0515 ], [ 23.6394, 15.7719, 3.10768 ], [ 20.6925, 12.8199, 3.94686 ], [ 24.0926, 14.9903, 1.61887 ], [ 22.8669, 7.69283, 8.834 ], [ 21.7732, 8.81578, 7.91767 ], [ 21.5808, 6.55968, 9.74735 ], [ 14.7646, 4.84222, 1.07445 ], [ 16.5738, 4.58781, 0.3935 ], [ 14.1565, 5.79679, 0.163192 ], [ 5.62417, 11.4271, 2.95097 ], [ 4.73667, 12.7177, 2.09278 ], [ 4.293, 11.0727, 4.35699 ], [ 10.3482, 1.17424, 11.4615 ], [ 9.95753, 2.89158, 11.7225 ], [ 11.7082, 0.806158, 12.5638 ], [ 7.39997, 12.4239, 20.8413 ], [ 6.55675, 11.2448, 19.7117 ], [ 6.36601, 13.5984, 21.1282 ], [ 19.1984, 8.23331, 19.8676 ], [ 19.2875, 8.51877, 18.391 ], [ 20.3109, 6.7223, 20.279 ], [ 18.1782, 19.5906, 21.4752 ], [ 16.5465, 19.775, 20.8702 ], [ 18.8382, 21.8225, 21.616 ], [ 1.72559, 13.6032, 22.6888 ], [ 0.032901, 13.2992, 21.8756 ], [ 1.93949, 15.1257, 21.7916 ], [ 6.55699, 18.3512, 7.45057 ], [ 6.07622, 17.7614, 5.62557 ], [ 8.05201, 19.1133, 7.13814 ], [ 22.5649, 14.2567, 8.21599 ], [ 23.1241, 16.2023, 8.10055 ], [ 23.2739, 13.7817, 6.62477 ], [ 11.1314, 17.2154, 21.1746 ], [ 10.8243, 18.2258, 19.6501 ], [ 9.8842, 15.8032, 20.8041 ], [ 7.87716, 9.23759, 9.25803 ], [ 8.57356, 10.7301, 8.24488 ], [ 7.85095, 9.6571, 10.9592 ], [ 3.65147, 3.06107, 8.59072 ], [ 3.92632, 3.04614, 10.3544 ], [ 5.13498, 4.30119, 7.71107 ], [ 15.8441, 0.469297, 17.7237 ], [ 14.3954, 1.67433, 18.3622 ], [ 17.4478, 1.51656, 18.0159 ], [ 10.6539, 0.189354, 2.87126 ], [ 10.1888, -0.785621, 1.35045 ], [ 12.5176, 0.408622, 2.45009 ], [ 7.92957, 5.00612, 5.83548 ], [ 9.70354, 3.96479, 6.13639 ], [ 8.13472, 6.42873, 7.20233 ], [ 19.9933, 4.29888, 0.809574 ], [ 20.6545, 4.81191, 2.32182 ], [ 20.8062, 2.96261, 0.295897 ], [ 2.22176, 6.1181, 22.8421 ], [ 1.1609, 6.56287, 24.1541 ], [ 2.55998, 4.20356, 23.363 ], [ 17.7107, 21.8039, 8.41759 ], [ 16.9555, 21.8872, 6.82536 ], [ 19.5573, 20.9157, 7.99256 ], [ 1.58794, 16.768, 18.3149 ], [ 1.06326, 15.2793, 17.2171 ], [ 2.88993, 17.4314, 17.0474 ], [ 0.658027, 1.11654, 19.8507 ], [ 1.08769, 2.72078, 19.2998 ], [ 2.7275, -0.525788, 19.9746 ], [ 12.2184, 4.00437, 18.4209 ], [ 10.3754, 3.55278, 18.8271 ], [ 12.1519, 5.21303, 16.8982 ], [ 13.8459, 6.9888, 5.78657 ], [ 14.3142, 5.98897, 4.39966 ], [ 12.6201, 7.98325, 5.02405 ], [ 14.1835, 16.7244, 6.54028 ], [ 15.0899, 15.2284, 2.4458 ], [ 13.7054, 18.3247, 5.82391 ], [ 23.0272, 8.56402, 3.58793 ], [ 21.6968, 9.32758, 4.14562 ], [ 24.3603, 9.38446, 4.63099 ], [ 4.87028, 22.2026, 18.8202 ], [ 5.31227, 23.3993, 17.1904 ], [ 6.511, 21.558, 19.5761 ], [ 19.736, 3.45844, 18.3993 ], [ 20.6592, 3.18422, 16.6086 ], [ 20.7457, 2.03498, 19.1524 ], [ 21.3421, 23.009, 23.7312 ], [ 22.0782, 23.5225, 22.0079 ], [ 22.8942, 22.4824, 24.4936 ], [ 7.20749, 9.45389, 14.5484 ], [ 6.39506, 9.12511, 16.1899 ], [ 9.13081, 9.38508, 15.0028 ], [ 14.2899, 22.9517, 13.0791 ], [ 15.2156, 21.486, 12.0402 ], [ 15.3721, 23.3461, 14.5487 ], [ 19.3829, 12.7361, 3.2038 ], [ 19.561, 13.4358, 1.27361 ], [ 17.8097, 12.758, 4.51801 ], [ 4.02147, 8.54126, 17.8702 ], [ 3.44808, 8.25256, 19.7256 ], [ 2.41561, 7.93498, 16.8372 ], [ 3.26365, 9.82348, 6.99591 ], [ 5.0779, 9.19989, 7.38577 ], [ 2.37939, 9.28771, 8.55422 ], [ 7.48166, 5.30583, 0.975719 ], [ 7.37622, 6.78707, -0.170068 ], [ 8.27839, 5.82803, 2.6585 ], [ 12.1753, 7.91897, 14.4941 ], [ 13.632, 7.0604, 13.7964 ], [ 12.7191, 10.1747, 14.8869 ], [ 22.0324, 20.2701, 10.8241 ], [ 21.4751, 19.3836, 12.1157 ], [ 23.7507, 20.8826, 11.4364 ], [ 23.4162, 21.1555, 4.05856 ], [ 23.2264, 19.4586, 3.48159 ], [ 23.7248, 20.6583, 5.65538 ], [ 22.3175, 3.0561, 13.7235 ], [ 24.1316, 2.59209, 13.8229 ], [ 21.602, 2.3336, 12.168 ], [ 21.078, 19.0757, 15.409 ], [ 18.6274, 20.1013, 18.4989 ], [ 22.3112, 18.7518, 16.6056 ], [ 13.2036, 12.9466, 16.0292 ], [ 14.49, 12.4362, 18.0448 ], [ 13.0881, 14.8892, 15.6672 ], [ 11.5504, 21.2038, 7.08984 ], [ 10.671, 21.9309, 5.90652 ], [ 10.5376, 21.5315, 8.58219 ], [ 3.97301, 2.49159, 14.2141 ], [ 3.90924, 0.489593, 14.4671 ], [ 4.3167, 3.1463, 15.9558 ], [ 4.98468, 0.068012, 3.75285 ], [ 3.17312, 0.332046, 4.2756 ], [ 6.10003, 1.55723, 4.30674 ], [ 6.66602, 21.3659, 13.5806 ], [ 6.89554, 19.6585, 13.9126 ], [ 8.37866, 21.8246, 12.0647 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
12061041074197401006857229859375323947257800425849098757693401177382471363161595992826126569601277212429464945628101129049275482261197138384003647886666382
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.00987243, 0.0232786, -0.131722 ], [ -0.029907, -0.0244451, 0.092701 ], [ 0.0406423, -0.0217704, 0.0340257 ], [ -0.055019, 0.00894669, 0.0171324 ], [ 0.050733, -0.0321349, 0.0371182 ], [ 0.031698, 0.0180725, -0.0493631 ], [ -0.0347038, -0.00410218, -0.0211232 ], [ 0.0184757, 0.00961637, 0.0268775 ], [ 0.0173092, -0.00823263, 0.00225376 ], [ -0.0588901, -0.0644434, 0.0816883 ], [ 0.0917635, 0.0836959, -0.0720314 ], [ -0.0290478, -0.0115001, -0.0118675 ], [ 0.0357913, 0.0396413, 0.00698001 ], [ -0.038373, -0.0354019, 0.00579637 ], [ 0.00366126, -0.0169686, -0.00164798 ], [ -0.00786702, 0.0152434, 0.0789501 ], [ 0.0091787, -0.027382, -0.00920319 ], [ 0.00095001, 0.00797934, -0.0767286 ], [ -0.0575902, 0.0229839, 0.0261914 ], [ -0.00425513, -0.00948219, -0.0187996 ], [ 0.0458304, 0.00233242, -0.0203244 ], [ -0.055463, 0.0320205, -0.00856272 ], [ 0.0258004, 0.00672808, 0.00669086 ], [ 0.0249864, -0.0289348, -0.0078046 ], [ -0.00816559, 0.0403732, -0.0201444 ], [ 0.0142712, -0.0413142, -0.0144083 ], [ -0.00449242, -0.00399515, 0.0490289 ], [ -0.0724174, -0.107491, -0.0601383 ], [ -0.00580993, 0.0649303, 0.0189375 ], [ 0.0802507, 0.0156617, 0.0310652 ], [ -0.0229859, -0.089863, 0.0484565 ], [ 0.00260532, 0.0415989, 0.0208526 ], [ 0.0123542, 0.0382704, -0.0673085 ], [ 0.0322868, -0.034544, -0.0266736 ], [ -0.0460002, 0.0154682, -0.0115416 ], [ 0.0235506, 0.0294067, 0.024989 ], [ -0.0262767, -0.0512151, -0.144526 ], [ 0.00361048, 0.00339226, 0.0372042 ], [ -0.015068, -0.00988603, 0.00478078 ], [ 0.0484943, -0.0139467, -0.0316039 ], [ -0.0336692, -0.00447079, 0.0278411 ], [ -0.0342813, 0.0427028, 0.0166176 ], [ -0.027492, 0.0294693, -0.0157256 ], [ 0.00346812, -0.00378869, 0.0141883 ], [ 0.025748, -0.0280471, 0.0200481 ], [ -0.028783, 0.0693483, -0.0317482 ], [ 0.00285948, -0.00534728, 0.0128733 ], [ 0.034029, -0.0795036, 0.0178353 ], [ 0.0212408, 0.0226504, -0.0577604 ], [ -0.00300377, -0.0239958, 0.0466176 ], [ -0.0154317, 0.00275489, 0.0153272 ], [ 0.0243283, -0.00342413, -0.0866459 ], [ -0.0312087, 0.00227207, 0.0281518 ], [ 0.00719409, 0.00666417, 0.0511937 ], [ -0.0162488, 0.0124715, 0.02131 ], [ 0.00118119, 0.00689526, -0.008633 ], [ 0.02261, -0.0189535, -0.0157929 ], [ -0.0196926, 0.0298876, 0.0409379 ], [ 0.278177, 0.0390853, 0.149747 ], [ 0.015406, -0.017241, -0.0291433 ], [ -0.0357835, -0.0320607, 0.0348188 ], [ -0.00470854, -0.00397533, 0.00990382 ], [ 0.0391134, 0.0323604, -0.0223683 ], [ 0.218276, -0.264172, 0.223736 ], [ -0.0414978, 0.00410984, 0.026306 ], [ -0.177759, 0.25753, -0.24922 ], [ -0.0367186, -0.00877366, 0.0358933 ], [ -0.0064645, 0.0122651, -0.0144139 ], [ 0.0423053, 0.00576501, -0.0304692 ], [ -0.0297336, -0.00643023, -0.0199086 ], [ -0.0104365, 0.0149768, 0.00102303 ], [ 0.025909, -0.0100253, 0.00657943 ], [ 0.104732, -0.116579, -0.0518878 ], [ 0.00625925, 0.00761865, 0.00569318 ], [ -0.126655, 0.130191, 0.0375138 ], [ 0.00055309, -0.0756783, 0.314433 ], [ 0.0270542, 0.051478, -0.297789 ], [ -0.0319876, 0.0359228, -0.0134178 ], [ 0.0556148, 0.0965302, -0.0285558 ], [ -0.0519687, 0.00526676, -0.0071638 ], [ -0.0118517, -0.0906319, 0.020714 ], [ -0.0430311, -0.0236555, -0.0301445 ], [ 0.0308395, -0.0116839, 0.0220561 ], [ 0.0190413, 0.0277565, -0.0118349 ], [ -0.0663936, -0.0429097, -0.0386852 ], [ -0.0004291, 0.0148136, 0.0426456 ], [ 0.0674821, 0.0290766, -0.00964984 ], [ 0.0217378, 0.0754082, -0.0114404 ], [ -0.0277961, -0.0710829, 0.0143954 ], [ 0.00882042, -0.00064786, -0.012473 ], [ -0.0202433, -0.0475979, -0.0200929 ], [ 0.020117, -0.00802344, -0.00569372 ], [ 0.0298511, 0.0196909, 0.00939577 ], [ 0.0157015, 0.0226282, -0.0805126 ], [ -0.00782697, -0.0377099, 0.0273625 ], [ -0.0025741, 0.00458788, 0.0426095 ], [ 0.0521627, 0.0489928, -0.0513541 ], [ 0.00848017, 0.0117437, 0.0165419 ], [ -0.0571211, -0.0598133, 0.0378682 ], [ -0.00169981, 0.0299748, 0.0328403 ], [ 0.0302446, -0.0246161, -0.0217242 ], [ -0.0330405, -0.0130595, -0.00724762 ], [ 0.0533561, -0.0112765, -0.0386791 ], [ -0.0144302, 0.0110796, 0.0182874 ], [ -0.0443838, 0.00544174, 0.0185377 ], [ 0.082155, -0.00237475, 0.0665947 ], [ -0.0730356, 0.0401621, -0.0121893 ], [ -0.00024207, -0.0342866, -0.0362231 ], [ -0.0823401, 0.0937616, -0.0106309 ], [ 0.021934, 0.0155926, 0.0435534 ], [ 0.0600584, -0.104756, -0.0320461 ], [ 0.0289056, -0.0886298, -0.0149881 ], [ -0.0275182, 0.0242407, 0.0326298 ], [ -0.00514198, 0.0702633, -0.0231037 ], [ 0.0962916, -0.0241135, -0.00033944 ], [ -0.020606, -0.0035754, -0.0237982 ], [ -0.0755716, 0.0339571, 0.0292647 ], [ 0.0229654, -0.0161529, -0.0661158 ], [ 0.0114849, 0.0285624, 0.0315202 ], [ -0.0304564, -0.0104428, 0.0387178 ], [ 0.0262919, -0.0841171, 0.021874 ], [ 0.0158088, 0.0313517, -0.00634131 ], [ -0.024998, 0.0459225, -0.0234299 ], [ -0.0444137, 0.00986497, -0.0217728 ], [ 0.0458029, 0.0211201, -0.00989706 ], [ -0.00398828, -0.0222758, 0.0357007 ], [ 0.0155062, -0.00541012, 0.0283446 ], [ 0.0122493, -0.0255674, -0.0236139 ], [ -0.0320272, 0.0310254, -0.00717036 ], [ 0.0117568, -0.0219427, -0.0316372 ], [ 0.0221046, 0.072682, 0.103865 ], [ 0.00033087, -0.00506076, 0.00838001 ], [ 0.121285, -0.0375805, -0.03306 ], [ -0.115328, 0.0507699, 0.0385372 ], [ -0.00364725, -0.0246489, -0.0141063 ], [ 0.0220795, 0.0361319, -0.0486946 ], [ -0.00764386, -0.0544789, 0.071179 ], [ -0.0287381, 0.0181532, 0.00180106 ], [ 0.0590734, -0.0539134, -0.0411995 ], [ -0.0260406, 0.0205287, 0.0351394 ], [ -0.0105486, 0.0280627, -0.00093192 ], [ 0.00444517, 0.0204429, -0.0680926 ], [ -0.00355608, -0.00141569, 0.0313962 ], [ -0.0012867, -0.00875527, 0.0172375 ], [ 0.0625528, 0.00262764, 0.0237849 ], [ 0.00526283, 0.0010095, -0.0212446 ], [ -0.0569587, -0.00700052, -0.0223014 ], [ 0.0501451, -0.0662315, -0.0212808 ], [ -0.0299747, 0.0614757, 0.0319994 ], [ -0.00975394, -0.00538583, -0.00578461 ], [ -0.310031, -0.0165729, -0.164339 ], [ -0.00293675, -0.0134754, 0.0586482 ], [ 0.0409041, 0.010917, -0.0364319 ], [ -0.0815962, -0.0341974, 0.0374516 ], [ 0.00839265, 0.0125934, -0.0438947 ], [ 0.0312443, 0.0325785, 0.0247922 ], [ 0.0388541, -0.0225613, 0.0322933 ], [ -0.0453642, 0.0194729, -0.00525588 ], [ 0.00006331, 0.00476519, -0.023523 ], [ 0.0077179, 0.0191603, 0.0136917 ], [ 0.014825, -0.0180908, 0.0316279 ], [ -0.0271559, -0.0091236, -0.0481776 ], [ 0.00504768, 0.0789135, 0.0214345 ], [ 0.00837238, 0.0139879, 0.00130112 ], [ -0.0128682, -0.0789216, -0.0127316 ], [ 0.0838579, 0.0692257, -0.0790676 ], [ -0.0465335, -0.0569598, 0.0898035 ], [ -0.0413881, -0.0156649, -0.0285515 ], [ -0.012009, 0.0184456, -0.0501912 ], [ -0.00960985, -0.027481, -0.0255253 ], [ 0.0189452, 0.00113884, 0.085591 ], [ 0.0168158, -0.011172, -0.00116993 ], [ -0.0224608, 0.00247579, -0.0038453 ], [ 0.00534293, 0.00993949, 0.00974003 ], [ -0.068513, 0.0152743, 0.0218181 ], [ 0.0341963, -0.0209861, -0.0157744 ], [ 0.0313952, -0.00743822, 0.0287537 ], [ 0.0457557, 0.0157452, 0.0659622 ], [ -0.0519134, 0.0145378, -0.0619987 ], [ -0.00081087, -0.060209, 0.0150597 ], [ 0.0429878, -0.0539894, 0.109179 ], [ -0.0609913, 0.0632916, -0.102309 ], [ 0.0188088, 0.00276259, -0.0053215 ], [ -0.00258431, -0.0597505, 0.0460804 ], [ 0.00688536, 0.0678815, -0.0205994 ], [ -0.00174416, -0.00866384, -0.0320787 ], [ -0.00944749, 0.0422013, 0.0216844 ], [ 0.0443434, 0.00476938, -0.00468831 ], [ -0.0397018, -0.0385129, -0.0149702 ], [ 0.0732984, 0.0593116, -0.0602885 ], [ -0.00497929, -0.0378108, 0.00081176 ], [ -0.0769172, -0.00165551, 0.0721495 ] ]
null
[]
null
null
null
-1,102.45325
null
0.069017
0.409254
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:23:13
10357749185752447624393797430698414374758181125214014289694444581417791364034459737277181144100767434377146246527913046912226969142400592441429235068005684
PO_1035774918575244762439379
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
4008810827810503130453344841437293519576995374739940019976147950955595761062472686009604048608918573993136020577431278401285859165242729620494169001891080
CO_4008810827810503130453344
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.09309, 0, 0 ], [ -0.000001, 24.09309, 0 ], [ -0.000001, -0.000001, 24.09309 ] ]
[ [ 21.8568, 1.47493, -31.2926 ], [ 22.7047, 1.78375, -29.6753 ], [ 20.5732, 0.483009, -30.5708 ], [ 49.8253, 46.9179, 9.30553 ], [ 50.5845, 45.2633, 8.4057 ], [ 48.0521, 46.9262, 8.60494 ], [ 8.50582, -0.5661, 12.6381 ], [ 8.34478, -2.21124, 13.7146 ], [ 8.30231, 0.773303, 13.7879 ], [ -5.376, -8.40188, 1.89914 ], [ -4.55006, -7.1487, 0.747101 ], [ -6.98518, -7.47484, 2.4464 ], [ 7.83827, 29.9141, 20.2288 ], [ 7.39414, 31.4276, 20.971 ], [ 9.39484, 30.0576, 19.4816 ], [ -2.55732, 12.4768, 9.80815 ], [ -2.5722, 12.0915, 8.07882 ], [ -1.1271, 13.5389, 10.2065 ], [ 43.091, 23.1695, 11.0172 ], [ 43.9239, 24.7579, 11.2699 ], [ 42.491, 23.3312, 9.15267 ], [ -1.93546, -29.7944, 12.7554 ], [ -0.835994, -29.8789, 11.1454 ], [ -2.59155, -28.1861, 12.9402 ], [ 29.2854, -33.7436, 18.2591 ], [ 30.549, -34.169, 19.5718 ], [ 29.589, -31.9046, 18.067 ], [ 6.03487, -27.6974, -25.1126 ], [ 7.64887, -28.9055, -25.069 ], [ 4.71048, -28.6751, -24.0815 ], [ -10.818, 2.70269, 5.30999 ], [ -12.0394, 2.0284, 4.24234 ], [ -10.5941, 4.40244, 4.42721 ], [ -10.1167, 30.2324, 49.0982 ], [ -10.2641, 28.9865, 47.8981 ], [ -8.55009, 31.0204, 48.8033 ], [ 13.9453, -29.645, -16.1672 ], [ 14.6316, -31.2444, -15.8641 ], [ 12.0985, -29.2875, -15.5267 ], [ 25.8368, 16.3734, 33.9165 ], [ 26.9215, 16.4249, 32.5463 ], [ 26.6637, 15.0584, 34.9792 ], [ -0.298129, 2.20806, -2.24474 ], [ 1.3836, 3.0389, -2.38841 ], [ -0.156604, 0.692897, -1.1137 ], [ -26.8405, 24.0016, 29.8213 ], [ -26.3094, 23.6575, 27.9029 ], [ -28.3772, 23.0503, 29.4522 ], [ -31.2267, 11.0219, 23.3801 ], [ -32.1232, 11.7048, 22.0471 ], [ -29.8517, 12.1155, 23.6202 ], [ -18.8394, 62.2313, -17.9955 ], [ -17.3237, 61.3354, -17.4232 ], [ -19.6598, 60.8816, -19.0608 ], [ 65.6692, 21.7365, 40.5293 ], [ 64.8001, 22.1952, 38.8139 ], [ 66.1929, 20.116, 40.2906 ], [ 57.4373, -24.0318, 4.04957 ], [ 55.9105, -23.0497, 4.60832 ], [ 57.4758, -23.6743, 1.95126 ], [ 33.1173, 17.7109, -14.1554 ], [ 33.3203, 15.6887, -14.1985 ], [ 33.1223, 18.0963, -12.3186 ], [ -9.87586, 5.13264, 60.7651 ], [ -11.1863, 4.18848, 59.8615 ], [ -8.13909, 4.21708, 60.7166 ], [ 6.99916, 1.66162, -0.402092 ], [ 6.59503, -0.167219, -0.451243 ], [ 7.71408, 2.23767, -2.00204 ], [ 43.8534, 6.01234, 22.141 ], [ 43.5708, 6.58066, 23.7554 ], [ 45.4128, 4.66261, 22.1875 ], [ -2.73217, 60.0279, 28.3007 ], [ -3.4414, 61.5385, 27.6206 ], [ -0.974035, 60.2842, 27.8573 ], [ 9.14338, 36.5713, 9.83413 ], [ 7.6915, 36.1984, 10.8913 ], [ 10.6588, 35.523, 10.2022 ], [ -18.9383, 19.8643, 17.8331 ], [ -19.7707, 20.7367, 16.0184 ], [ -19.8558, 20.4524, 18.979 ], [ 33.5721, 33.612, 49.5881 ], [ 35.0257, 32.7506, 49.2897 ], [ 32.4192, 32.4914, 50.1603 ], [ 13.1226, 35.479, 19.0105 ], [ 13.0516, 36.4577, 17.5425 ], [ 12.855, 33.6186, 18.2704 ], [ -1.19451, -26.0273, 25.0952 ], [ -2.64502, -27.164, 24.1797 ], [ 0.040771, -27.255, 25.7438 ], [ 2.40326, 11.795, 2.05307 ], [ 2.95556, 10.0524, 2.15656 ], [ 1.59362, 12.023, 0.283426 ], [ 5.91383, 2.42633, 15.7563 ], [ 4.5194, 1.2722, 15.4586 ], [ 5.76373, 3.36424, 17.3718 ], [ -35.5057, 54.2748, -30.666 ], [ -35.0889, 53.9162, -32.2747 ], [ -34.668, 53.395, -29.4828 ], [ 5.40357, 51.0408, -17.1667 ], [ 6.79829, 50.9212, -15.6357 ], [ 4.04475, 49.927, -16.7205 ], [ -34.0655, 36.1143, 3.63642 ], [ -32.3895, 35.7283, 2.30124 ], [ -35.4866, 35.4851, 2.8622 ], [ 22.1817, 33.1857, 13.4857 ], [ 24.0709, 32.811, 12.7091 ], [ 21.4389, 34.2445, 12.1171 ], [ -13.6861, -21.0408, 9.79675 ], [ -12.8051, -21.0809, 8.11083 ], [ -13.7964, -22.6915, 10.4206 ], [ -45.5373, 6.49299, 20.4096 ], [ -46.7606, 7.35442, 19.8035 ], [ -43.7272, 6.53859, 19.5315 ], [ -21.6851, -15.5335, 35.028 ], [ -19.9086, -16.1454, 35.4637 ], [ -21.9618, -15.8081, 33.1161 ], [ 16.3759, 13.7676, 32.1132 ], [ 18.1156, 13.8922, 32.5898 ], [ 15.7572, 13.3034, 30.3695 ], [ -21.9321, -0.913108, 38.58 ], [ -23.7484, -0.608234, 39.3647 ], [ -22.2067, -1.17512, 36.8075 ], [ 45.6856, 4.73952, 30.8266 ], [ 45.2527, 4.63141, 32.5118 ], [ 45.5128, 3.04525, 30.2247 ], [ -10.7152, -33.9847, -9.23512 ], [ -8.75073, -33.7008, -9.21903 ], [ -10.5254, -35.0526, -10.4696 ], [ 55.7381, -17.0349, -11.719 ], [ 57.1468, -16.9683, -12.9248 ], [ 55.1764, -18.8273, -11.336 ], [ 16.6154, -1.22626, 6.40218 ], [ 15.2378, -0.022195, 6.33152 ], [ 15.661, -2.54321, 7.07904 ], [ -37.4071, -6.01773, 46.8303 ], [ -37.967, -7.82248, 46.3796 ], [ -36.6855, -6.60434, 48.4321 ], [ 4.49198, -11.0225, -11.3651 ], [ 5.35592, -10.2997, -9.80844 ], [ 3.54065, -12.3334, -11.1746 ], [ 18.5207, 15.7754, 15.0212 ], [ 19.5892, 16.3566, 14.0291 ], [ 19.1421, 14.5705, 16.2075 ], [ 10.0855, 18.5571, -8.97421 ], [ 11.1501, 17.3152, -8.91881 ], [ 9.0791, 18.4124, -7.54362 ], [ 26.0084, 55.6539, 30.0611 ], [ 24.659, 54.4486, 30.3765 ], [ 27.5616, 54.6434, 29.534 ], [ -5.44597, 7.49246, 3.15464 ], [ -4.79206, 6.69944, 4.54232 ], [ -4.9018, 9.08723, 2.95694 ], [ 14.751, -26.569, 20.9078 ], [ 12.7996, -27.3571, 20.9647 ], [ 15.0072, -26.1313, 18.9956 ], [ -4.44696, 19.8238, 46.1946 ], [ -3.53573, 19.2158, 44.6419 ], [ -6.14445, 20.3422, 45.7011 ], [ 38.064, 41.0798, 3.06672 ], [ 37.7951, 42.0605, 4.60961 ], [ 37.6791, 39.29, 3.34064 ], [ 22.9032, 18.9213, -30.2717 ], [ 23.7723, 17.8254, -29.013 ], [ 23.1863, 18.2621, -32.0748 ], [ -21.6288, 42.258, 2.11019 ], [ -21.4716, 40.2964, 2.10649 ], [ -20.3124, 42.6938, 3.48855 ], [ 5.77344, -28.473, 30.5509 ], [ 6.93863, -29.7757, 31.5289 ], [ 6.74714, -27.105, 30.2231 ], [ 4.55678, 30.8498, 0.738493 ], [ 3.84567, 30.8233, -0.967576 ], [ 4.77481, 29.1472, 1.23318 ], [ -10.6844, -13.6856, 10.6314 ], [ -9.94383, -15.4213, 11.8158 ], [ -9.16833, -12.9268, 9.86658 ], [ -4.06496, 4.47539, 12.5396 ], [ -3.46575, 6.04356, 13.0309 ], [ -3.54789, 3.81553, 14.0888 ], [ 24.7648, -10.2633, -2.752 ], [ 26.3048, -9.8138, -3.52204 ], [ 23.8655, -11.8208, -3.64406 ], [ 22.4242, 9.28124, 43.025 ], [ 21.2787, 8.17551, 43.8444 ], [ 21.7247, 9.49988, 41.3988 ], [ 15.4959, 27.4615, 44.8984 ], [ 17.3347, 28.412, 45.4492 ], [ 15.867, 26.0103, 45.9768 ], [ -15.2704, 13.1117, 21.5044 ], [ -14.0132, 12.4817, 20.4854 ], [ -15.7169, 11.7168, 22.8279 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9407745828494432429373012388860884740247260108762040151007864784362950032928553486821914995524477257011536707989695628636432884998757936565114364198516046
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.0203725, 0.00961865, 0.0140878 ], [ 0.00954309, 0.00856374, -0.00959053 ], [ -0.0303547, -0.0217351, -0.00801077 ], [ -0.0101973, -0.0625316, -0.0505913 ], [ -0.0185473, 0.0603755, 0.034491 ], [ 0.0313014, 0.00494414, 0.0103813 ], [ 0.00159408, -0.075718, 0.0115569 ], [ 0.0112751, 0.0572115, -0.035644 ], [ -0.00903488, 0.014987, 0.0228612 ], [ -0.00398099, 0.0419656, -0.0135185 ], [ -0.0154386, -0.0227489, 0.0176805 ], [ 0.0208002, -0.0210755, -0.00939774 ], [ -0.0465001, -0.0418859, 0.0030116 ], [ 0.00237582, 0.0356542, 0.0251925 ], [ 0.0503778, 0.009505, -0.0325211 ], [ -0.00981219, 0.0125779, 0.0302386 ], [ 0.00932618, -0.00510563, -0.0333155 ], [ -0.0034522, -0.0003753, -0.0117947 ], [ -0.012365, 0.00697012, -0.04392 ], [ 0.00062632, 0.00205072, 0.00412133 ], [ 0.00954406, -0.00951541, 0.0463069 ], [ 0.0401954, -0.0400896, -0.0357939 ], [ -0.0223695, 0.00038116, 0.0442155 ], [ -0.0160137, 0.0420167, -0.00733363 ], [ 0.013451, 0.0230949, 0.00654641 ], [ -0.00658898, -0.00526541, -0.0099513 ], [ -0.0136443, -0.0127738, -0.00020972 ], [ 0.0162458, -0.0564097, 0.0240859 ], [ -0.0439269, 0.0432062, -0.00223067 ], [ 0.0276302, 0.0228539, -0.0231838 ], [ 0.0285941, 0.0704982, 0.00019553 ], [ -0.0358024, -0.031099, -0.015831 ], [ 0.00935817, -0.034754, 0.0216274 ], [ -0.0266233, 0.030878, 0.0415106 ], [ -0.00198616, -0.0336414, -0.0393959 ], [ 0.017012, 0.00944928, 0.00390236 ], [ -0.0594559, 0.0681813, -0.00066849 ], [ 0.00296332, -0.0348585, 0.0163417 ], [ 0.0528133, -0.0325603, -0.00903861 ], [ -0.0193907, -0.0175333, 0.0403601 ], [ 0.0236139, 0.0007678, -0.0373124 ], [ -0.00256517, 0.0177303, -0.00416777 ], [ 0.0227838, 0.00048542, 0.00893126 ], [ -0.0265042, -0.0121318, 0.00349862 ], [ -0.00512051, 0.0166886, -0.0114449 ], [ 0.0116108, -0.0281749, -0.0807108 ], [ 0.00937584, 0.0127622, 0.0489434 ], [ -0.00786065, 0.00950373, 0.0258175 ], [ 0.0103779, -0.0290978, 0.0347954 ], [ -0.0305725, 0.013633, -0.0360939 ], [ 0.020842, 0.0185332, 0.00388524 ], [ -0.00045144, -0.0433144, -0.0198136 ], [ -0.00986089, 0.0129205, 0.00243416 ], [ 0.0103472, 0.0353906, 0.0187556 ], [ -0.0507596, 0.0742943, -0.0493441 ], [ 0.0339372, -0.0130754, 0.0522055 ], [ 0.0186526, -0.0609346, -0.00635985 ], [ -0.0189477, 0.0248659, -0.0765702 ], [ 0.0242855, -0.0121099, -0.0103389 ], [ -0.0137896, -0.0125448, 0.0870427 ], [ 0.0100249, -0.0537098, 0.0149618 ], [ -0.00418844, 0.0500941, 0.00186865 ], [ -0.00068587, -0.0029797, -0.0228277 ], [ 0.0488202, -0.013784, 0.00646091 ], [ 0.0066689, 0.0002352, -0.00299826 ], [ -0.050174, 0.0272384, -0.00325378 ], [ 0.00472165, -0.00764981, -0.00394384 ], [ 0.00215119, 0.00883206, -0.0123571 ], [ -0.00987794, -0.0089069, 0.0134138 ], [ 0.0581531, -0.0728875, -0.063322 ], [ -0.00353095, 0.0170853, 0.0602557 ], [ -0.0501692, 0.0413368, 0.00552192 ], [ 0.0135625, 0.00041436, 0.00422271 ], [ -0.0175479, 0.0170526, -0.00309172 ], [ 0.00443625, -0.0136942, 0.00226801 ], [ -0.00711093, 0.00546867, -0.00519194 ], [ 0.00735969, -0.00321844, -0.00074627 ], [ -0.0108286, 0.0080996, 0.00176379 ], [ 0.0835901, -0.0418504, -0.231695 ], [ 0.025668, -0.0331948, 0.0800458 ], [ -0.109341, 0.0736603, 0.14595 ], [ -0.00815688, 0.0827641, -0.0153629 ], [ 0.0576987, -0.04139, -0.0140638 ], [ -0.0509891, -0.0460145, 0.0212918 ], [ -0.0113711, -0.0861873, 0.0126451 ], [ 0.00181009, 0.0271389, -0.0331696 ], [ 0.0115991, 0.0523181, 0.0274272 ], [ -0.0277847, -0.0349861, -0.0114508 ], [ 0.0398744, 0.0365179, 0.0162069 ], [ -0.00980513, 0.00654844, -0.00778252 ], [ -0.0240418, 0.0043399, -0.0434361 ], [ -0.0051268, -0.00018708, -0.00308559 ], [ 0.0249291, -0.00160803, 0.0415579 ], [ 0.00891478, 0.0273219, 0.0232718 ], [ -0.00797317, 0.00204773, 0.00424339 ], [ -0.00113567, -0.022022, -0.0292423 ], [ -0.0769396, 0.0795177, 0.0302292 ], [ 0.0257049, -0.0248523, -0.074804 ], [ 0.0504902, -0.0505983, 0.0481624 ], [ 0.0612715, -0.00049286, 0.0492854 ], [ -0.0552949, 0.00483845, -0.0591051 ], [ -0.00206235, -0.0051675, 0.00874516 ], [ 0.109943, 0.00822414, -0.0237187 ], [ -0.0783688, 0.011482, 0.0387914 ], [ -0.038235, -0.0212485, -0.0190921 ], [ 0.0413892, -0.00325082, -0.0280166 ], [ -0.0544056, 0.0106208, 0.0184528 ], [ 0.0129002, -0.00953347, 0.0161368 ], [ 0.0132329, 0.0344155, -0.0388485 ], [ -0.00838588, -0.00361886, 0.0210115 ], [ -0.00394814, -0.0367643, 0.010552 ], [ 0.185217, -0.0986266, 0.0390846 ], [ -0.113277, 0.0943097, -0.0756138 ], [ -0.0738571, 0.00296191, 0.0165131 ], [ 0.0297644, -0.015043, -0.0140674 ], [ -0.0352022, 0.011738, -0.0133146 ], [ 0.0114544, 0.00286456, 0.0318536 ], [ -0.0363987, -0.00012791, -0.00729022 ], [ 0.00739199, -0.00444938, -0.0173209 ], [ 0.0282808, 0.00186076, 0.02964 ], [ -0.052102, 0.00475424, 0.0416042 ], [ 0.0569406, -0.00616516, -0.0218057 ], [ -0.00013183, -0.0001758, -0.0168768 ], [ 0.0113913, 0.0267595, -0.03343 ], [ -0.010456, 0.00018046, 0.0459323 ], [ -0.0016768, -0.0220595, -0.00659633 ], [ 0.0630735, 0.0847863, 0.0870122 ], [ -0.0485702, 0.0180629, 0.0127217 ], [ -0.0164932, -0.0932439, -0.10981 ], [ -0.0114886, -0.0229765, -0.00015465 ], [ -0.0205212, -0.0148996, 0.0151489 ], [ 0.0249397, 0.0378829, -0.011347 ], [ -0.00640507, 0.0240418, -0.00391734 ], [ 0.0121393, 0.0191681, -0.0130776 ], [ -0.00972184, -0.05032, 0.0145463 ], [ -0.0160455, -0.0636452, 0.00544998 ], [ 0.00413011, 0.0391665, -0.00695604 ], [ 0.0104122, 0.0251261, 0.00155643 ], [ 0.108001, 0.140918, 0.00167586 ], [ -0.0337514, -0.0294981, -0.0260445 ], [ -0.0756338, -0.114199, 0.0296724 ], [ -0.171662, -0.0814026, 0.143054 ], [ 0.154899, 0.0708867, -0.134182 ], [ 0.0129936, 0.00456946, -0.00451052 ], [ -0.0735609, 0.103063, -0.0266514 ], [ 0.0944691, -0.105024, 0.00001863 ], [ -0.0233403, 0.00245703, 0.0282494 ], [ 0.0401348, -0.0175602, -0.0104894 ], [ -0.0027513, -0.00341259, -0.00616924 ], [ -0.0428296, 0.020624, 0.018292 ], [ -0.058871, -0.0518211, -0.0560564 ], [ 0.0302176, -0.0192768, 0.0466659 ], [ 0.0365511, 0.0690271, 0.00820545 ], [ -0.0767093, -0.014261, -0.0527616 ], [ 0.0866541, 0.0262759, 0.00299695 ], [ -0.00298872, -0.0151534, 0.0558153 ], [ 0.0153353, -0.0177177, -0.0209989 ], [ -0.0173985, 0.0160303, 0.0202285 ], [ -0.00358641, -0.00027718, 0.00161597 ], [ -0.00579848, 0.00818935, -0.0113636 ], [ -0.00039101, -0.0099799, 0.00035033 ], [ 0.00446249, 0.00644123, 0.00675672 ], [ 0.0153214, -0.0256232, -0.00726971 ], [ -0.00847512, 0.0115759, -0.0312266 ], [ -0.00416937, 0.011642, 0.0423719 ], [ 0.0430091, -0.0503141, 0.0350761 ], [ -0.00811186, 0.0579474, -0.0013866 ], [ -0.0300906, -0.00824204, -0.022528 ], [ -0.0186688, -0.0920543, 0.0314941 ], [ -0.0335365, 0.045996, -0.0221167 ], [ 0.0421432, 0.0520715, -0.0131902 ], [ 0.00333558, 0.0200997, 0.00877718 ], [ -0.00539493, -0.00227005, 0.0090803 ], [ 0.00382928, -0.0158551, -0.00039104 ], [ 0.0525108, -0.0775519, 0.0617262 ], [ -0.034708, 0.0647368, -0.0570397 ], [ -0.0123573, -0.00062996, -0.00109916 ], [ -0.0246165, -0.0278898, -0.0230331 ], [ 0.0161162, 0.0697054, -0.0109694 ], [ 0.00633529, -0.0441939, 0.0324001 ], [ -0.0610088, -0.0525314, 0.00055477 ], [ 0.0219752, -0.00595188, -0.023612 ], [ 0.036611, 0.050326, 0.0190049 ], [ 0.015953, 0.012532, 0.0124904 ], [ -0.0145185, -0.0103008, 0.0186093 ], [ 0.00220917, 0.00272581, -0.0300613 ], [ 0.0800104, 0.0145173, 0.0419667 ], [ -0.0579725, -0.0130823, -0.0273184 ], [ -0.0186124, -0.00384097, -0.0165262 ], [ -0.0598345, -0.0118389, 0.0708161 ], [ 0.0488006, -0.028037, -0.0309415 ], [ 0.0220974, 0.0401323, -0.0322827 ] ]
null
[]
null
null
null
-1,103.55172
null
0.055412
0.249843
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:09:21
7357319919417201186610733777617687320524056697381543260398754588628142328681393377384161777023838747381363350222793089752041810170406477230112396719907098
PO_7357319919417201186610733
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
4028327682358262434571794722175866275470811794149193894314671614430052016088775554195444437541811159946549907824885117428089806786940529053740281078057870
CO_4028327682358262434571794
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.69187, 0, 0 ], [ -0.000001, 24.69187, 0 ], [ -0.000001, -0.000001, 24.69187 ] ]
[ [ 23.746, -5.4788, -29.4073 ], [ 22.1302, -5.51267, -29.9579 ], [ 25.1326, -6.471, -29.868 ], [ 47.6905, 46.0547, 0.815298 ], [ 47.9168, 47.7574, 1.70492 ], [ 48.5777, 46.0768, -0.98762 ], [ 10.0877, 2.78437, 15.4291 ], [ 10.7815, 3.29868, 16.969 ], [ 8.85466, 1.79333, 15.5221 ], [ -5.62772, -10.7502, -3.9416 ], [ -4.05058, -11.2076, -4.90388 ], [ -4.78494, -9.61402, -2.69477 ], [ 6.43534, 30.6316, 20.1747 ], [ 6.91352, 32.5179, 20.6175 ], [ 6.02191, 30.9356, 18.5502 ], [ -3.84521, 8.4553, 5.4612 ], [ -4.41919, 8.85995, 7.05748 ], [ -5.25642, 8.26749, 4.08158 ], [ 45.2328, 25.2621, 13.8781 ], [ 46.9177, 25.9615, 13.9341 ], [ 44.5156, 24.9534, 12.2128 ], [ -1.25903, -28.3072, 7.38043 ], [ -0.858318, -29.6935, 6.21076 ], [ -2.80407, -28.0876, 7.18145 ], [ 34.7462, -34.8753, 18.4631 ], [ 36.6554, -34.7333, 19.2225 ], [ 33.4707, -35.2885, 19.5731 ], [ 9.16676, -26.7905, -25.3937 ], [ 10.7469, -27.5013, -25.9389 ], [ 8.84072, -28.2161, -24.3608 ], [ -9.19432, 4.00812, 8.27253 ], [ -9.04768, 3.90833, 6.05856 ], [ -10.3734, 3.04799, 8.98123 ], [ -10.9423, 28.5605, 52.3864 ], [ -12.5513, 28.4211, 52.9696 ], [ -10.951, 27.6712, 50.5385 ], [ 14.0685, -29.342, -13.1614 ], [ 15.0881, -30.8907, -14.0851 ], [ 13.5124, -29.4792, -11.4363 ], [ 29.0572, 13.9967, 38.8622 ], [ 27.8742, 12.9461, 37.823 ], [ 30.8819, 12.9437, 39.1713 ], [ -0.520133, 1.9316, 1.79694 ], [ -0.293076, 2.75448, 3.41938 ], [ 1.10162, 2.41305, 0.493997 ], [ -30.6828, 23.787, 33.531 ], [ -31.7162, 25.1538, 33.153 ], [ -31.6775, 22.4725, 34.4287 ], [ -33.6491, 11.9507, 24.693 ], [ -35.1733, 11.3347, 23.3025 ], [ -32.5808, 12.3106, 23.2654 ], [ -18.7914, 64.7385, -21.7387 ], [ -18.3916, 63.6771, -20.2054 ], [ -19.4319, 63.1555, -22.8431 ], [ 69.0289, 20.6768, 41.0197 ], [ 69.1999, 22.2964, 40.2413 ], [ 67.2628, 20.6233, 41.5759 ], [ 57.7465, -20.7161, 4.46531 ], [ 58.3319, -21.6766, 6.00143 ], [ 56.9947, -21.4974, 3.23315 ], [ 30.8944, 18.5099, -12.9396 ], [ 32.3206, 17.6902, -14.0585 ], [ 30.3028, 16.9754, -12.0195 ], [ -17.601, 6.7397, 63.2153 ], [ -17.1663, 8.13221, 63.9372 ], [ -16.3321, 5.74066, 64.1309 ], [ 5.95878, 2.30949, 0.316262 ], [ 5.41443, 3.21862, -0.870186 ], [ 7.25839, 1.23388, -0.589777 ], [ 44.3584, 3.61492, 24.6333 ], [ 43.7846, 5.32944, 25.0612 ], [ 45.8011, 3.45569, 25.5024 ], [ 0.236599, 61.4891, 29.3977 ], [ -1.13321, 60.3275, 29.108 ], [ -0.5086, 63.0464, 28.8597 ], [ 11.3973, 38.2439, 9.5794 ], [ 10.3736, 37.4686, 8.39546 ], [ 12.1955, 39.5001, 8.54588 ], [ -18.1155, 20.7438, 19.5738 ], [ -18.9826, 19.2976, 19.5554 ], [ -17.3108, 20.891, 21.3593 ], [ 32.5345, 34.059, 53.4053 ], [ 32.8254, 32.1824, 53.3349 ], [ 31.3116, 34.6714, 52.11 ], [ 12.839, 34.8841, 20.6422 ], [ 13.5484, 36.1594, 19.3581 ], [ 13.3668, 33.2528, 20.0862 ], [ 2.0945, -25.6559, 19.6983 ], [ 1.0132, -27.5143, 19.8632 ], [ 3.80655, -26.5681, 19.8783 ], [ -0.012701, 17.595, 3.46634 ], [ 1.65551, 17.4415, 3.30354 ], [ -0.589663, 18.7106, 2.07318 ], [ 0.807414, 1.25981, 14.5798 ], [ 1.71277, 0.219389, 13.6407 ], [ 1.40596, 0.643662, 16.1396 ], [ -35.6895, 54.5036, -30.0185 ], [ -33.907, 53.7924, -30.6484 ], [ -35.9544, 53.515, -28.4047 ], [ 8.80217, 49.9538, -15.7693 ], [ 10.3081, 50.3939, -14.3302 ], [ 7.16303, 49.8949, -14.7079 ], [ -34.2458, 40.7931, 2.67409 ], [ -33.7178, 39.2164, 1.73447 ], [ -35.8931, 41.4898, 2.10954 ], [ 21.4644, 38.1423, 12.9684 ], [ 21.7839, 39.9651, 12.7166 ], [ 19.7949, 38.0361, 13.1796 ], [ -17.9054, -12.7135, 8.34521 ], [ -18.2686, -14.0546, 7.07854 ], [ -19.4025, -12.9472, 9.41646 ], [ -48.1412, 3.86277, 21.2314 ], [ -47.9747, 2.10896, 20.9228 ], [ -46.8076, 4.50245, 20.1676 ], [ -23.6844, -13.9656, 36.7376 ], [ -23.4103, -15.6023, 35.8014 ], [ -25.226, -13.1876, 35.9742 ], [ 15.4485, 16.2192, 32.8585 ], [ 16.7012, 15.1977, 33.7385 ], [ 15.2684, 16.1475, 30.8747 ], [ -21.4072, -1.24432, 34.8652 ], [ -20.5417, -2.7617, 35.5778 ], [ -22.5347, -2.31761, 33.8522 ], [ 42.8354, 7.42488, 36.2266 ], [ 41.83, 6.28368, 34.6861 ], [ 43.2465, 6.26363, 37.3327 ], [ -9.38701, -35.594, -6.98117 ], [ -7.65418, -35.6331, -6.47566 ], [ -9.1854, -35.6501, -8.76393 ], [ 52.1766, -18.9524, -13.6576 ], [ 53.7847, -18.5509, -13.221 ], [ 51.408, -20.1475, -12.2237 ], [ 13.3519, 0.698277, 11.1837 ], [ 13.2192, 1.14667, 13.1474 ], [ 13.0817, -1.17432, 11.1374 ], [ -35.1109, -3.7162, 46.378 ], [ -35.5292, -4.47291, 44.6982 ], [ -33.7552, -4.78564, 47.2452 ], [ 9.30851, -12.9436, -10.5044 ], [ 10.1123, -12.0217, -9.10505 ], [ 9.77972, -12.3806, -11.9419 ], [ 22.9255, 18.6352, 11.9023 ], [ 21.8103, 19.4126, 13.457 ], [ 22.5313, 19.9208, 10.6211 ], [ 8.3007, 22.3789, -9.58146 ], [ 8.22686, 22.2125, -7.96504 ], [ 7.69016, 21.0815, -10.6274 ], [ 25.1834, 54.9578, 30.182 ], [ 26.1415, 54.8803, 31.6439 ], [ 23.5729, 55.7025, 30.4891 ], [ -7.72703, 7.87418, 2.22042 ], [ -8.34983, 9.59843, 1.98592 ], [ -9.05908, 6.65322, 2.40757 ], [ 12.4253, -29.9521, 16.5933 ], [ 11.0513, -28.9614, 16.3286 ], [ 11.3658, -31.5564, 16.433 ], [ 3.17479, 16.3831, 43.2754 ], [ 2.52491, 14.7577, 43.963 ], [ 3.81278, 16.0442, 41.6497 ], [ 43.3537, 43.1481, -0.781672 ], [ 44.189, 44.6142, -0.264867 ], [ 42.4905, 42.5918, 0.93715 ], [ 22.6554, 11.437, -31.5825 ], [ 22.4583, 9.2999, -30.6858 ], [ 22.1691, 11.506, -33.5627 ], [ -14.8407, 43.1918, 3.26766 ], [ -16.1019, 41.8032, 3.00516 ], [ -14.2213, 43.6652, 5.23899 ], [ 9.87395, -29.6361, 33.0285 ], [ 11.6674, -29.1906, 33.64 ], [ 9.24255, -28.1466, 32.304 ], [ 3.38357, 35.2776, 1.18319 ], [ 2.30516, 35.6521, 2.71287 ], [ 2.54493, 34.8367, -0.375771 ], [ -8.6512, -12.239, 12.3053 ], [ -8.38661, -14.0703, 12.144 ], [ -10.38, -11.887, 11.3446 ], [ -6.70854, 4.48894, 16.2212 ], [ -5.30705, 4.86771, 17.2753 ], [ -5.94053, 2.87469, 15.5557 ], [ 27.022, -13.0312, -4.49811 ], [ 25.7061, -13.3549, -5.66028 ], [ 28.8126, -13.2025, -5.20655 ], [ 21.6372, 6.64512, 44.528 ], [ 20.272, 6.68177, 45.3908 ], [ 23.0998, 5.99248, 45.2141 ], [ 15.17, 26.0462, 47.956 ], [ 17.1048, 26.3243, 48.3101 ], [ 14.8666, 24.1968, 47.3873 ], [ -17.3094, 10.924, 21.815 ], [ -15.4801, 10.4082, 21.5447 ], [ -17.8632, 11.1859, 23.388 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9834930911498918552766625376001762369845914579758403295587961020439860687115615556123449029985398626229804641834322728487843473852837073424515081028820300
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.0500376, 0.0545046, 0.0674785 ], [ -0.052922, -0.0134804, -0.0394605 ], [ 0.0119797, -0.0370142, -0.0298602 ], [ 0.0251966, 0.0292647, -0.048584 ], [ 0.00541449, -0.0288437, -0.0289719 ], [ -0.0334402, 0.00779986, 0.0660177 ], [ 0.144099, 0.119144, -0.0436709 ], [ 0.00889323, 0.0038213, 0.0298541 ], [ -0.143754, -0.123009, 0.019023 ], [ 0.0591905, 0.0160048, 0.017612 ], [ -0.0212164, -0.0136602, 0.00123059 ], [ -0.0272297, -0.00661741, -0.0152027 ], [ 0.031414, 0.052924, 0.0695409 ], [ -0.0185987, -0.0571819, 0.0039668 ], [ -0.0193201, 0.00041134, -0.0781434 ], [ 0.00008178, -0.0110571, -0.0746548 ], [ -0.0251567, 0.0082534, 0.0338366 ], [ 0.0205104, 0.00140888, 0.0452513 ], [ -0.0291054, -0.00376808, 0.00956927 ], [ 0.00912893, -0.00761748, -0.0109037 ], [ 0.0173405, 0.00805406, -0.00200152 ], [ 0.195793, -0.0437218, 0.0111602 ], [ 0.00564826, 0.00726469, 0.00628904 ], [ -0.20241, 0.041793, -0.0259077 ], [ 0.109171, 0.0278885, -0.0195254 ], [ -0.0828811, -0.0067896, -0.023131 ], [ -0.0231304, -0.0111106, 0.0400981 ], [ 0.00821794, -0.0115306, -0.0161981 ], [ 0.0181284, 0.0163165, -0.0138011 ], [ -0.0196372, -0.00911937, 0.0347258 ], [ 0.101335, 0.0690287, -0.136837 ], [ -0.0241304, -0.00170551, 0.0974093 ], [ -0.0715797, -0.0591723, 0.0295244 ], [ 0.066132, -0.0214894, -0.0821763 ], [ -0.0675957, 0.00042138, 0.0214303 ], [ 0.00964452, 0.0190302, 0.0606325 ], [ 0.0392728, -0.0280572, -0.0519415 ], [ -0.0446567, 0.0477854, 0.0373181 ], [ 0.00738187, -0.0202252, 0.00579694 ], [ 0.0656683, -0.0384893, 0.00379594 ], [ 0.0143888, 0.00413571, 0.0165612 ], [ -0.0692071, 0.0340904, -0.0222239 ], [ 0.0567151, 0.00728209, -0.0612447 ], [ 0.0168366, 0.00758421, -0.0027833 ], [ -0.0723593, -0.0161396, 0.0683343 ], [ 0.0170465, -0.0557314, 0.0272957 ], [ -0.0283846, 0.028597, -0.00534779 ], [ 0.0067356, 0.0266098, -0.017876 ], [ -0.0623505, -0.011647, -0.0657948 ], [ 0.0388943, 0.00976159, 0.0511518 ], [ 0.0245498, 0.00563525, 0.00251914 ], [ -0.0159174, -0.0921424, -0.00702058 ], [ -0.00715932, 0.0281544, -0.0178751 ], [ 0.0136548, 0.0590179, 0.028618 ], [ -0.0258699, -0.0157139, 0.0135204 ], [ 0.00669862, 0.0189159, -0.00424484 ], [ 0.0196475, -0.00290858, -0.0073831 ], [ 0.091188, 0.0721974, 0.129171 ], [ -0.0290356, 0.00528919, -0.0317965 ], [ -0.063921, -0.0757835, -0.0893411 ], [ 0.0435124, -0.050388, -0.0177373 ], [ -0.0461149, 0.0379255, 0.0313321 ], [ -0.00459048, 0.0164604, -0.00908784 ], [ -0.014902, -0.123464, -0.0266347 ], [ 0.0259243, 0.143882, 0.045335 ], [ -0.0103924, -0.0179343, -0.0235196 ], [ 0.095451, -0.132666, 0.1022 ], [ -0.0676916, 0.114584, -0.13421 ], [ -0.0283645, 0.0163228, 0.0276994 ], [ -0.083724, 0.039035, -0.0446152 ], [ -0.00247483, -0.0172476, -0.00307429 ], [ 0.0830324, -0.0218829, 0.04131 ], [ -0.00588632, -0.00431722, -0.00217145 ], [ -0.00307953, -0.0122294, 0.00990495 ], [ 0.00634978, 0.0156972, -0.00052643 ], [ 0.028661, 0.0219922, 0.0193729 ], [ -0.0362913, -0.0303481, -0.0180109 ], [ 0.0105154, 0.00832787, 0.00955154 ], [ 0.0648474, 0.0816678, 0.0572904 ], [ -0.0477485, -0.083883, -0.00401653 ], [ -0.0194957, 0.00302148, -0.0473957 ], [ -0.00429372, -0.00433879, -0.0154465 ], [ -0.014219, 0.0271245, -0.00236559 ], [ 0.0151876, -0.030712, 0.0200276 ], [ 0.00451099, 0.0504617, -0.00793846 ], [ -0.00959856, -0.0307212, 0.0206009 ], [ 0.00598572, -0.0239129, -0.00588759 ], [ 0.00113593, -0.106705, 0.010489 ], [ 0.0200244, 0.0750647, -0.0114146 ], [ -0.0286768, 0.0313141, -0.00794161 ], [ -0.0919099, 0.00490274, 0.00081515 ], [ 0.0921404, -0.00996305, -0.0070409 ], [ 0.0026617, -0.00206445, 0.0163682 ], [ -0.0436844, 0.0667962, 0.046191 ], [ 0.0514351, -0.0630941, -0.0877303 ], [ -0.00368789, 0.0005851, 0.0401482 ], [ 0.0456607, -0.0416873, 0.0172353 ], [ -0.057704, 0.0259913, 0.00998138 ], [ 0.00961721, 0.0174465, -0.0324308 ], [ 0.00860326, 0.0185354, 0.0828199 ], [ -0.0544271, -0.0167092, -0.0590015 ], [ 0.044179, 0.00242899, -0.0366965 ], [ 0.00128717, 0.00549054, 0.00158058 ], [ -0.026077, 0.0172873, 0.00589041 ], [ 0.017429, -0.0152344, 0.00628411 ], [ 0.0795626, 0.0255503, -0.0100355 ], [ 0.00619408, -0.0149066, -0.00054625 ], [ -0.0905897, -0.0096046, 0.00311127 ], [ -0.0412042, -0.0257589, -0.00696738 ], [ 0.01931, 0.0138992, 0.00641881 ], [ 0.017579, 0.0120152, -0.00391103 ], [ 0.00419943, 0.0281845, -0.00075296 ], [ -0.00559416, -0.0314361, -0.00429344 ], [ 0.00110812, 0.00673899, 0.00904124 ], [ -0.018623, -0.0165089, -0.0372881 ], [ -0.0013069, 0.0250725, 0.0213407 ], [ 0.0248308, -0.012283, 0.0175254 ], [ -0.00640869, 0.0138513, -0.0304447 ], [ -0.00560572, -0.00373146, -0.0249364 ], [ 0.0228441, -0.00579682, 0.0483626 ], [ 0.00271575, -0.0547049, 0.00725893 ], [ 0.00030678, 0.0255556, -0.00131491 ], [ -0.0041802, 0.0259249, -0.00069587 ], [ -0.068159, 0.0425626, -0.14954 ], [ 0.034981, 0.0387861, 0.0614253 ], [ 0.0253431, -0.078304, 0.0820164 ], [ -0.0118515, -0.00006561, -0.00213247 ], [ 0.00750375, 0.00577867, 0.0237391 ], [ -0.0118352, -0.00667632, -0.0249734 ], [ -0.102212, -0.0541308, 0.0225431 ], [ 0.0640067, 0.00976183, 0.0262323 ], [ 0.0347321, 0.0444014, -0.0524242 ], [ -0.0161578, -0.0178987, 0.0808007 ], [ 0.00048932, -0.0128, -0.0700757 ], [ 0.0125962, 0.0260024, 0.00163016 ], [ 0.015296, -0.0288533, -0.0024367 ], [ 0.00830638, 0.00958493, 0.0259593 ], [ -0.0233339, 0.017428, -0.0237598 ], [ -0.052424, -0.051232, 0.15943 ], [ -0.00728093, -0.00463241, -0.0129525 ], [ 0.0501636, 0.0570751, -0.142172 ], [ -0.0609888, 0.0430388, 0.0642349 ], [ 0.0454102, -0.0347124, -0.0540168 ], [ 0.015484, -0.0170812, 0.00158859 ], [ 0.0384874, 0.0561846, -0.137446 ], [ -0.0282481, -0.0298222, 0.13723 ], [ -0.0184138, -0.0274362, -0.00681801 ], [ -0.00671643, -0.0103126, -0.0411016 ], [ 0.0171036, -0.00155588, 0.0365593 ], [ -0.0086813, 0.00952549, 0.00633626 ], [ 0.0213512, 0.0031872, 0.00305854 ], [ -0.0030732, -0.0128116, -0.0104491 ], [ -0.0120528, -0.00192395, 0.00635477 ], [ 0.016831, -0.0864005, 0.00235207 ], [ -0.0490318, 0.0640438, -0.0116533 ], [ 0.0368788, 0.0214831, 0.0115478 ], [ -0.012603, 0.0105425, 0.0420885 ], [ 0.0108912, 0.0121194, -0.00766327 ], [ 0.00021428, -0.0133517, -0.0280247 ], [ -0.0533031, -0.0372623, 0.0492708 ], [ 0.0278774, 0.0276925, 0.00647351 ], [ 0.0202944, 0.0105958, -0.0539863 ], [ -0.0228749, -0.069434, -0.0225163 ], [ -0.00807362, 0.0709554, -0.0412821 ], [ 0.0236435, -0.00391269, 0.0682346 ], [ 0.0308357, 0.0120857, 0.0374053 ], [ 0.0145973, 0.0202477, 0.0212344 ], [ -0.0431991, -0.0325893, -0.0676988 ], [ 0.0674795, -0.0143884, 0.00382398 ], [ -0.0473947, -0.0128534, -0.00370933 ], [ -0.0149819, 0.030382, -0.0009513 ], [ 0.0179486, 0.00765883, 0.00800327 ], [ -0.00391673, -0.00378499, -0.0261644 ], [ -0.00588753, 0.00628293, 0.011415 ], [ -0.0549205, 0.00687474, -0.0271798 ], [ 0.00293467, 0.00744145, 0.00002016 ], [ 0.0498429, -0.0162359, 0.028453 ], [ 0.0117756, -0.036695, -0.00521714 ], [ 0.0112323, 0.0182388, 0.0119878 ], [ -0.0202744, 0.0154541, -0.00283978 ], [ 0.0724838, 0.00357933, 0.0177084 ], [ -0.0180512, -0.00459538, -0.0314652 ], [ -0.0556329, -0.00221682, 0.0143706 ], [ 0.0906295, 0.0374826, -0.127889 ], [ -0.117301, -0.0020987, 0.0968504 ], [ 0.0343187, -0.0337591, 0.0335106 ], [ 0.0371118, -0.0324077, -0.00472284 ], [ -0.0526206, -0.00664905, -0.00745346 ], [ 0.0105885, 0.0452057, 0.0130998 ], [ 0.0595114, -0.0228684, -0.108889 ], [ -0.0300648, 0.0174312, 0.0217572 ], [ -0.0162419, 0.00606195, 0.082175 ] ]
null
[]
null
null
null
-1,103.34944
null
0.063021
0.208297
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:18:28
1164300154576018150765989101748919050120126266846564161878675719848334109305480375068963948990893525071142608578566657453973628824185712740238941625369103
PO_1164300154576018150765989
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
4052434424937239989789604610698771913697462204266541508165148362653642043517808425779750499926308813799436054578389804362595200746386371998423453579861500
CO_4052434424937239989789604
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.5885, 0, 0 ], [ -0.000001, 24.5885, 0 ], [ -0.000001, -0.000001, 24.5885 ] ]
[ [ 22.0834, -4.48337, -28.322 ], [ 20.7076, -3.56897, -27.6287 ], [ 21.2674, -6.05281, -28.7245 ], [ 49.3839, 47.6093, 3.95912 ], [ 51.0976, 46.6398, 3.75567 ], [ 49.1439, 47.5419, 1.95856 ], [ 9.84775, 1.1917, 11.5772 ], [ 11.151, 2.365, 12.0994 ], [ 9.88136, -0.275153, 12.5691 ], [ -5.84755, -7.94714, 0.644462 ], [ -4.75373, -7.10547, -0.784505 ], [ -6.1152, -6.43633, 1.4864 ], [ 7.35768, 30.5351, 20.0992 ], [ 6.99286, 32.4547, 20.3404 ], [ 9.43514, 30.1409, 19.7681 ], [ -2.6398, 12.1456, 12.0696 ], [ -3.27852, 10.9471, 10.9073 ], [ -0.904886, 12.9982, 11.1548 ], [ 45.2393, 25.535, 12.4454 ], [ 46.852, 25.2588, 13.2877 ], [ 45.7505, 24.376, 10.9951 ], [ -0.843596, -30.4362, 11.9993 ], [ 0.135893, -31.5831, 11.3922 ], [ -1.77126, -29.4237, 10.6553 ], [ 29.9321, -35.3022, 18.1151 ], [ 30.719, -33.7194, 17.6433 ], [ 31.0572, -36.3901, 19.2603 ], [ 9.72253, -28.4402, -28.2035 ], [ 11.4065, -28.8478, -28.2829 ], [ 9.07376, -29.1007, -26.7215 ], [ -11.9998, 3.54181, 6.65133 ], [ -13.4499, 2.52878, 6.83193 ], [ -11.8463, 3.92543, 4.97734 ], [ -12.9568, 29.4613, 50.2706 ], [ -14.0927, 28.6017, 49.2466 ], [ -11.5643, 29.8666, 49.229 ], [ 15.0563, -29.7654, -13.872 ], [ 15.6976, -31.2964, -14.6292 ], [ 13.2213, -29.6543, -13.2964 ], [ 26.1274, 14.2076, 34.8331 ], [ 26.699, 13.7569, 33.1763 ], [ 27.3396, 13.3571, 35.8618 ], [ 0.146048, 4.41482, -1.31141 ], [ 1.15893, 5.48065, 0.038189 ], [ 1.49397, 3.22848, -1.15417 ], [ -28.0812, 22.463, 32.8552 ], [ -27.0149, 22.7443, 31.6567 ], [ -29.8126, 23.1507, 32.5787 ], [ -34.3648, 13.017, 25.0923 ], [ -34.6793, 12.408, 23.5031 ], [ -32.5821, 13.7048, 25.2781 ], [ -16.7519, 63.5831, -19.6925 ], [ -16.6306, 63.1861, -17.9242 ], [ -16.4644, 62.2119, -20.7168 ], [ 67.083, 21.106, 39.2783 ], [ 68.0148, 22.568, 38.616 ], [ 66.133, 20.7566, 37.8464 ], [ 56.7419, -22.9233, 4.32172 ], [ 55.3205, -22.1309, 4.54604 ], [ 57.6851, -22.4396, 2.59506 ], [ 33.8774, 19.935, -16.0632 ], [ 34.0948, 18.4816, -15.091 ], [ 34.2588, 21.829, -15.0123 ], [ -11.2306, 5.06764, 62.8226 ], [ -12.1833, 6.2416, 61.887 ], [ -9.68254, 4.68244, 61.8165 ], [ 7.54499, 1.87497, -1.23261 ], [ 7.84493, 0.386173, -1.86781 ], [ 7.1256, 3.24668, -2.30986 ], [ 44.843, 6.56332, 24.2251 ], [ 44.9026, 7.35517, 25.6983 ], [ 46.1234, 5.26066, 24.3086 ], [ -3.75458, 63.1412, 29.0842 ], [ -4.4307, 64.1254, 27.4433 ], [ -1.85127, 62.7961, 28.864 ], [ 9.03717, 39.5469, 10.5082 ], [ 7.94297, 38.5289, 11.6685 ], [ 10.7254, 38.928, 11.0222 ], [ -18.0709, 18.6874, 17.269 ], [ -20.1332, 19.4009, 17.0453 ], [ -17.6747, 19.4544, 19.1157 ], [ 32.9815, 34.1904, 51.2836 ], [ 34.3564, 32.8701, 51.6309 ], [ 31.7033, 32.8355, 51.1878 ], [ 13.4748, 35.6219, 20.4038 ], [ 13.4714, 36.8229, 18.8423 ], [ 13.0422, 33.8726, 19.9381 ], [ 1.46425, -25.5566, 23.301 ], [ 0.361729, -26.5944, 21.8335 ], [ 2.44441, -26.7556, 24.3194 ], [ 2.18551, 13.0127, 4.97706 ], [ 1.83347, 11.0314, 4.68356 ], [ 3.74312, 13.416, 4.56813 ], [ 0.474151, 0.80875, 15.2177 ], [ 0.365396, -1.05058, 15.6598 ], [ 0.853407, 1.93735, 16.6601 ], [ -36.27, 54.8972, -30.1715 ], [ -35.8959, 54.9951, -31.9777 ], [ -35.1144, 53.7588, -29.367 ], [ 2.58398, 52.5635, -17.7428 ], [ 3.20589, 51.279, -16.5857 ], [ 1.68727, 51.1999, -18.8759 ], [ -36.2186, 40.9751, 4.2795 ], [ -35.8659, 39.8346, 3.11355 ], [ -38.0333, 41.2089, 4.55635 ], [ 22.8448, 33.0242, 15.2463 ], [ 24.4118, 32.7072, 15.9755 ], [ 23.3497, 34.2502, 14.3714 ], [ -13.9063, -17.1803, 9.6368 ], [ -13.2852, -18.4528, 8.19589 ], [ -15.6476, -16.963, 10.0274 ], [ -47.3566, 5.50047, 18.0455 ], [ -48.1848, 5.37187, 19.7126 ], [ -45.5551, 5.69561, 17.9243 ], [ -19.66, -17.0424, 35.2691 ], [ -20.0385, -18.8258, 35.6289 ], [ -20.5604, -16.4047, 33.65 ], [ 16.7393, 14.9572, 32.9334 ], [ 18.2341, 14.576, 32.1408 ], [ 15.3669, 15.1973, 31.5858 ], [ -23.5948, -3.89884, 41.2501 ], [ -24.5979, -4.52577, 42.5289 ], [ -24.3773, -4.46355, 39.6974 ], [ 45.5952, 7.9981, 32.4201 ], [ 44.5005, 7.82569, 30.924 ], [ 45.0629, 6.74948, 33.545 ], [ -10.209, -34.6078, -8.45085 ], [ -8.321, -34.6518, -9.29165 ], [ -10.9676, -35.494, -9.61535 ], [ 53.7338, -22.036, -13.2712 ], [ 55.6047, -22.4543, -12.957 ], [ 52.4697, -22.8694, -12.1457 ], [ 16.0636, -1.33984, 7.26547 ], [ 14.8144, -0.02165, 7.43108 ], [ 15.6123, -2.51517, 8.47701 ], [ -32.1587, -1.79241, 46.7444 ], [ -32.9982, -2.62793, 45.5498 ], [ -32.4786, -2.16531, 48.4453 ], [ 5.0212, -12.9973, -11.2338 ], [ 5.17235, -12.5232, -9.22366 ], [ 4.91737, -14.702, -11.9327 ], [ 19.2297, 15.7263, 15.6379 ], [ 19.4121, 17.5749, 15.0074 ], [ 19.8824, 14.5362, 14.0632 ], [ 10.1104, 21.1558, -10.1142 ], [ 11.2222, 21.0046, -8.7266 ], [ 8.62703, 20.2126, -9.33289 ], [ 25.5918, 57.4093, 31.0975 ], [ 23.8104, 57.5741, 31.409 ], [ 25.7596, 55.5932, 31.3818 ], [ -6.01803, 9.56555, 3.33605 ], [ -5.10396, 11.204, 3.99905 ], [ -7.78194, 10.4034, 2.73918 ], [ 14.4213, -29.5292, 18.1193 ], [ 14.1747, -31.0147, 17.3819 ], [ 15.6535, -28.7382, 17.1304 ], [ 2.42361, 15.8674, 46.4491 ], [ 0.658638, 15.7439, 46.635 ], [ 3.40622, 14.9237, 45.4334 ], [ 40.5638, 45.044, 2.16947 ], [ 40.7427, 46.308, 3.7422 ], [ 39.5566, 43.7493, 3.18073 ], [ 21.613, 14.7227, -28.6958 ], [ 21.8306, 13.0557, -28.138 ], [ 21.0331, 14.7626, -30.4362 ], [ -19.1624, 44.3127, -0.142232 ], [ -19.887, 42.749, -0.421613 ], [ -18.8685, 44.0579, 1.58047 ], [ 5.34241, -27.8363, 29.6696 ], [ 6.23686, -28.9719, 30.569 ], [ 6.46052, -26.2398, 29.8531 ], [ 3.198, 31.8714, 1.72519 ], [ 2.1499, 32.5091, 3.37141 ], [ 2.85334, 33.0696, 0.253755 ], [ -11.1269, -12.6429, 10.8794 ], [ -12.0056, -14.3094, 10.5535 ], [ -10.1492, -12.0041, 9.42703 ], [ -4.93387, 5.65809, 11.913 ], [ -3.98249, 6.56101, 13.1848 ], [ -4.73399, 3.90238, 12.1876 ], [ 27.7158, -15.2924, -2.68504 ], [ 28.4061, -13.6617, -3.32055 ], [ 26.0049, -15.3181, -3.35233 ], [ 22.7022, 9.56233, 44.8475 ], [ 21.6557, 8.58567, 45.8066 ], [ 22.3541, 8.99253, 42.9698 ], [ 16.1901, 27.9592, 47.4508 ], [ 17.8542, 28.69, 47.7128 ], [ 16.3143, 26.1914, 47.0872 ], [ -16.1024, 11.4126, 21.5707 ], [ -14.2012, 11.6337, 21.6067 ], [ -16.5129, 11.1276, 23.4978 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9030331735031464107829334393081246728727884983231584131397671044498917092544081508288585495811324755791859908275795375707184340146719107230140109442533835
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.00014148, -0.00865073, 0.00165996 ], [ -0.0124263, 0.0224374, 0.00244233 ], [ 0.0095959, -0.0108902, -0.00534822 ], [ 0.049336, -0.0377821, -0.082988 ], [ -0.0420164, 0.0271762, 0.0326045 ], [ -0.00926348, 0.0188067, 0.0618813 ], [ -0.00782992, 0.025197, -0.0309638 ], [ -0.00252365, -0.00492626, 0.00749617 ], [ 0.00668475, -0.0235202, 0.0296877 ], [ 0.0622668, -0.00105338, -0.0705108 ], [ -0.0308484, -0.0486309, 0.0379368 ], [ -0.0269489, 0.0395988, 0.0351858 ], [ 0.0620464, 0.0246581, -0.00934439 ], [ 0.0264506, -0.0594089, -0.00346929 ], [ -0.0803625, 0.031953, 0.00946637 ], [ 0.0532374, 0.0438468, -0.0141116 ], [ -0.00656907, -0.00859401, -0.0140746 ], [ -0.0538979, -0.0248645, 0.0233719 ], [ 0.0216203, -0.0556348, -0.0260329 ], [ 0.00105746, 0.02227, 0.0219338 ], [ -0.0235238, 0.0241981, 0.00863588 ], [ -0.11371, 0.137004, 0.040242 ], [ 0.0846013, -0.102298, -0.0649255 ], [ 0.0265258, -0.0298752, 0.0269134 ], [ 0.0101694, -0.053505, 0.0186222 ], [ 0.00707605, 0.00900777, 0.00484947 ], [ -0.00710136, 0.0338469, -0.023937 ], [ -0.0354726, 0.028734, -0.025135 ], [ 0.0484119, -0.0130207, -0.00763355 ], [ -0.0168018, -0.0139788, 0.0387136 ], [ 0.015084, 0.00083763, 0.0604166 ], [ -0.0235166, -0.0132449, -0.00238867 ], [ 0.00232886, 0.0114431, -0.0627185 ], [ 0.00868555, 0.0225087, 0.0397343 ], [ -0.0253727, -0.0206785, -0.0263563 ], [ 0.018347, -0.00203772, -0.00985829 ], [ -0.0350081, 0.0316547, 0.0191004 ], [ -0.0125017, -0.0115901, 0.00213557 ], [ 0.0466499, -0.0196289, -0.0186518 ], [ -0.00699677, 0.00479898, -0.00181309 ], [ -0.00796491, 0.00092794, -0.0199623 ], [ 0.0166985, -0.00754635, 0.0255431 ], [ 0.0398668, 0.031484, 0.0410293 ], [ -0.0325342, -0.00391603, -0.0270633 ], [ -0.00395377, -0.0338798, -0.015739 ], [ -0.107609, -0.0223967, 0.121374 ], [ 0.0871631, 0.0282178, -0.114137 ], [ 0.0238467, -0.00930164, -0.0112925 ], [ 0.0472947, 0.0308666, 0.0813575 ], [ -0.00122079, -0.0200318, -0.057356 ], [ -0.0456205, -0.0121097, -0.0226832 ], [ -0.0162645, 0.0553098, 0.0221757 ], [ 0.00559443, -0.0052819, 0.00071279 ], [ 0.0114844, -0.0478767, -0.0196687 ], [ 0.0372545, 0.0286101, 0.0179191 ], [ 0.00046449, -0.00284205, 0.0165725 ], [ -0.0322142, -0.0225622, -0.0361506 ], [ 0.157863, -0.0544696, -0.0625644 ], [ -0.108792, 0.0710422, 0.00587729 ], [ -0.0538354, -0.018664, 0.0629887 ], [ 0.0137697, 0.122528, 0.0074799 ], [ 0.00032391, -0.0220475, 0.0338579 ], [ -0.0184251, -0.102516, -0.042914 ], [ 0.0395422, -0.0318803, 0.0034473 ], [ -0.0116175, 0.0182458, -0.0224864 ], [ -0.0237388, 0.0151606, 0.0189847 ], [ -0.0099584, 0.0986239, 0.0852708 ], [ 0.0175995, -0.1028, -0.0604962 ], [ -0.00547241, 0.00608943, -0.0247079 ], [ 0.00255811, -0.0592352, -0.0915127 ], [ -0.00902395, 0.0536472, 0.0882797 ], [ 0.00477236, 0.00263418, -0.00564966 ], [ 0.0280115, 0.0108577, -0.0447748 ], [ 0.0282766, -0.0229953, 0.0424528 ], [ -0.0500957, 0.0173645, 0.00466669 ], [ -0.00121733, -0.024074, 0.0286874 ], [ 0.00795054, 0.0177134, -0.0191643 ], [ -0.0121405, 0.0007341, -0.0125033 ], [ -0.0825318, 0.0592702, 0.0550825 ], [ 0.0822646, -0.0297557, 0.00582464 ], [ -0.00313222, -0.0258964, -0.0678231 ], [ 0.0199744, -0.064971, 0.0103854 ], [ -0.0142593, 0.042172, -0.0127339 ], [ -0.0113335, 0.0250391, -0.0021034 ], [ -0.00870651, 0.0243942, -0.0354747 ], [ 0.00775819, -0.0360279, 0.037081 ], [ 0.00923774, 0.0139879, -0.0035406 ], [ -0.0471958, -0.0451435, -0.049416 ], [ 0.0539957, 0.0365062, 0.0712545 ], [ -0.0000136, 0.00060395, -0.0288771 ], [ -0.127831, -0.0907039, 0.0197689 ], [ 0.0237622, 0.074527, 0.018738 ], [ 0.107069, 0.0221618, -0.0327479 ], [ -0.00052838, -0.0113858, -0.00036104 ], [ 0.0143017, 0.0390724, 0.0135133 ], [ -0.00483644, -0.0167573, -0.0161756 ], [ -0.0143182, 0.011868, -0.0072269 ], [ 0.00031185, -0.00957875, 0.00670018 ], [ 0.00929981, -0.00176704, 0.00433564 ], [ -0.0317773, -0.0736346, -0.0466881 ], [ 0.00777463, 0.0218773, 0.0165642 ], [ 0.017732, 0.0491576, 0.0197058 ], [ -0.0175804, 0.0848474, 0.0859405 ], [ 0.00894262, -0.0756668, -0.0804338 ], [ 0.0146178, -0.0115867, -0.00605598 ], [ -0.0628787, -0.131977, 0.0977739 ], [ 0.0359381, -0.0398857, 0.0251545 ], [ 0.0301914, 0.161664, -0.119774 ], [ 0.0481652, -0.0197456, -0.0280611 ], [ -0.031426, 0.0331095, 0.0452015 ], [ -0.0175746, -0.0113006, -0.0128727 ], [ -0.0270014, -0.00732217, -0.0135689 ], [ 0.0303548, 0.00304319, -0.00830243 ], [ -0.00271654, -0.00259893, 0.0244946 ], [ -0.0139819, 0.0240185, -0.0460216 ], [ -0.00471545, 0.00196632, -0.00992948 ], [ 0.0204467, -0.0290928, 0.0494968 ], [ -0.086291, 0.0208984, -0.00566572 ], [ 0.0462837, -0.0108155, -0.0281179 ], [ 0.0364376, -0.00097054, 0.022662 ], [ 0.0312743, 0.00763145, -0.0331564 ], [ -0.0279684, -0.0145381, 0.037701 ], [ 0.00091466, -0.0126461, -0.00997959 ], [ -0.00527803, 0.0281475, -0.0547465 ], [ 0.00629601, 0.00904197, 0.0137132 ], [ -0.0106291, -0.0282575, 0.0384151 ], [ 0.111721, 0.0486434, 0.0491967 ], [ -0.052944, 0.0159725, 0.0465211 ], [ -0.0691014, -0.0643747, -0.0888881 ], [ 0.0180843, -0.0170716, 0.0153225 ], [ -0.044075, -0.0006568, 0.0013309 ], [ 0.0290488, 0.00947021, -0.00573176 ], [ 0.00733415, 0.0397291, -0.0329629 ], [ 0.0060325, 0.00443883, -0.00456096 ], [ -0.0138495, -0.0428623, 0.0347998 ], [ 0.0720608, 0.0689144, 0.0304993 ], [ -0.0535318, -0.0541482, -0.048852 ], [ -0.0195726, -0.0234374, 0.0183378 ], [ 0.00524386, 0.0458271, 0.0526721 ], [ -0.00858235, -0.0232436, -0.0670472 ], [ 0.00334039, -0.00700354, 0.0164829 ], [ 0.0307226, -0.00153886, -0.0775554 ], [ -0.00618893, -0.050102, 0.0144191 ], [ -0.0101169, 0.0429352, 0.0533025 ], [ -0.0332959, -0.0164501, -0.00000206 ], [ 0.0212395, 0.00450415, 0.0131159 ], [ 0.015896, 0.0156527, -0.0175135 ], [ 0.0245341, -0.00954928, -0.0108762 ], [ -0.0235181, 0.00678884, 0.0112123 ], [ 0.0113518, -0.0013651, -0.00217581 ], [ -0.0483753, 0.0721742, 0.00111579 ], [ -0.0176372, -0.0357719, -0.0158794 ], [ 0.0638481, -0.0377714, 0.0177475 ], [ -0.0118408, 0.0786454, 0.063619 ], [ -0.0138969, -0.0952162, -0.0389407 ], [ 0.0257541, 0.0167145, -0.0206121 ], [ -0.0112408, 0.0707218, 0.0772676 ], [ -0.0114413, -0.0170867, -0.0187365 ], [ 0.0200192, -0.0466947, -0.0589324 ], [ -0.0121585, 0.0257749, 0.0941077 ], [ -0.00161077, -0.0347879, -0.053574 ], [ 0.00946591, 0.0151045, -0.0302221 ], [ -0.00498596, 0.0424898, -0.0031859 ], [ 0.00083666, -0.0308902, -0.00425093 ], [ -0.00043572, -0.00866621, 0.00350067 ], [ 0.0127721, 0.0254486, -0.00785049 ], [ -0.0279157, -0.0415428, -0.0326289 ], [ 0.0135492, 0.0176549, 0.038833 ], [ -0.00466854, 0.0912926, -0.0349328 ], [ 0.0377557, -0.0541492, 0.0460065 ], [ -0.0318156, -0.0374896, -0.0143549 ], [ -0.0447853, 0.034997, 0.0390771 ], [ 0.0360681, -0.0267066, -0.0548121 ], [ 0.0134121, -0.0139292, 0.022258 ], [ -0.0133981, -0.0187742, -0.00423294 ], [ 0.019166, 0.0320154, -0.00773345 ], [ -0.00713298, -0.0177704, 0.019601 ], [ -0.0170535, 0.0313372, -0.00298518 ], [ 0.00072165, -0.00499663, -0.00060873 ], [ 0.0102561, -0.0231625, 0.00526415 ], [ 0.0147795, 0.0381322, -0.0162735 ], [ -0.0149007, -0.0289862, 0.0157557 ], [ -0.00624759, -0.00027818, -0.00376016 ], [ 0.0262171, 0.0163401, -0.0815236 ], [ -0.0378125, -0.0374031, 0.0412428 ], [ 0.00755623, 0.022623, 0.0490067 ], [ -0.0064542, 0.0147936, -0.00341915 ], [ -0.00827962, -0.00081429, 0.00060401 ], [ 0.00871868, -0.0079354, -0.00122784 ], [ 0.0087633, -0.00015796, 0.063216 ], [ -0.0284677, -0.00640123, -0.00971235 ], [ 0.014091, 0.00358137, -0.0566262 ] ]
null
[]
null
null
null
-1,103.50155
null
0.056966
0.203452
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:50:55
11087785990010805363019464585341443879487682596208074019067772383921639498701177043607335561799207041769956487336780545513575171941114370879350585340772351
PO_1108778599001080536301946
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
4081984961678809494501119360121271999886591639122069263203470170440019036615250957186031805293478560560175993669401979072892492541707754375748995622766731
CO_4081984961678809494501119
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.38486, 0, 0 ], [ -0.000001, 24.38486, 0 ], [ -0.000001, -0.000001, 24.38486 ] ]
[ [ 21.6008, 0.602942, -30.1744 ], [ 22.4459, 0.953143, -28.3779 ], [ 19.7965, 0.194246, -29.7881 ], [ 49.2177, 47.6319, 5.12175 ], [ 50.3289, 46.4428, 5.99491 ], [ 49.6643, 47.0453, 3.19557 ], [ 11.9185, 0.077263, 14.3199 ], [ 12.9928, -0.453436, 15.5365 ], [ 10.6562, -0.971063, 15.1347 ], [ -5.41946, -8.41975, 0.816099 ], [ -3.98368, -7.51462, 0.292697 ], [ -6.50362, -7.2957, 1.51016 ], [ 8.53967, 30.6283, 20.983 ], [ 8.43347, 32.4153, 21.5865 ], [ 9.96746, 30.8331, 19.7689 ], [ -2.65407, 12.0368, 10.2013 ], [ -3.75915, 11.7806, 8.52718 ], [ -1.11069, 13.3155, 9.97876 ], [ 46.2251, 24.1032, 11.6573 ], [ 45.5545, 25.5802, 12.4719 ], [ 46.0472, 24.32, 10.0306 ], [ -0.475041, -30.2261, 11.7836 ], [ 0.313807, -31.3848, 10.6332 ], [ -1.38299, -28.7146, 10.5684 ], [ 30.0639, -34.4561, 18.0043 ], [ 30.933, -34.9967, 19.5015 ], [ 29.5861, -32.7564, 18.1672 ], [ 8.3681, -28.2204, -27.2664 ], [ 9.76893, -28.8671, -27.6588 ], [ 7.55336, -29.6181, -25.8253 ], [ -12.8217, 2.75654, 6.21917 ], [ -14.6026, 2.27716, 5.45474 ], [ -12.0514, 4.25814, 5.30582 ], [ -10.7882, 30.0034, 51.0589 ], [ -10.6414, 29.3346, 49.2239 ], [ -9.17836, 30.5299, 51.5741 ], [ 14.2252, -28.9806, -14.7822 ], [ 14.6886, -30.9034, -15.0465 ], [ 12.1566, -29.1438, -14.687 ], [ 26.4098, 15.0694, 33.3868 ], [ 26.8747, 13.9728, 31.7552 ], [ 27.5626, 14.4308, 34.6263 ], [ -0.230555, 1.82579, -1.42541 ], [ 1.2238, 3.04804, -2.24184 ], [ 0.885843, 0.162571, -1.32521 ], [ -28.9791, 25.1689, 30.9168 ], [ -27.5692, 24.1952, 30.2946 ], [ -30.7676, 24.5914, 30.519 ], [ -33.1698, 12.303, 23.73 ], [ -33.8162, 12.2152, 21.9017 ], [ -31.9691, 13.432, 23.3115 ], [ -15.8986, 62.199, -19.842 ], [ -15.5726, 62.6176, -18.2176 ], [ -15.9366, 60.4509, -19.8431 ], [ 66.583, 21.3309, 37.9203 ], [ 67.8507, 22.5656, 36.8421 ], [ 65.404, 20.6201, 36.6332 ], [ 55.6444, -23.7619, 3.48427 ], [ 54.5812, -22.3307, 4.24163 ], [ 55.8993, -23.3152, 1.75043 ], [ 33.3247, 19.8699, -14.6302 ], [ 32.9593, 18.0019, -14.9583 ], [ 32.952, 20.4396, -12.8897 ], [ -9.07961, 7.02651, 62.3353 ], [ -10.3426, 6.16595, 61.528 ], [ -7.66498, 5.71504, 62.5277 ], [ 6.74249, 1.2511, -2.10838 ], [ 8.26569, 0.026075, -2.43537 ], [ 7.53139, 2.88915, -2.57972 ], [ 44.8938, 6.19925, 22.4098 ], [ 44.3299, 7.19905, 23.9242 ], [ 46.1039, 4.87729, 23.0797 ], [ -4.04699, 61.2581, 29.3299 ], [ -4.87091, 62.0627, 27.6485 ], [ -2.06497, 61.1985, 29.5748 ], [ 9.02783, 39.0024, 9.63541 ], [ 7.69006, 37.9653, 10.5716 ], [ 10.7468, 38.1921, 9.95942 ], [ -19.5056, 19.1853, 17.8598 ], [ -20.6515, 20.092, 17.61 ], [ -18.2293, 20.0639, 19.0749 ], [ 33.3016, 33.2387, 52.1082 ], [ 34.4691, 31.953, 51.7243 ], [ 31.6833, 32.5191, 52.2083 ], [ 12.7271, 36.3339, 19.2352 ], [ 12.6808, 37.595, 18.0832 ], [ 12.9635, 34.7312, 18.4689 ], [ 1.638, -27.7462, 24.4916 ], [ 0.432303, -28.6398, 23.4409 ], [ 3.03681, -29.0852, 24.539 ], [ 0.829519, 12.3183, 4.59483 ], [ 1.68505, 10.6877, 4.86467 ], [ 1.5172, 12.7201, 2.92022 ], [ 2.77236, 2.04651, 15.4478 ], [ 1.99276, 0.604144, 16.1247 ], [ 2.88759, 3.33105, 16.8116 ], [ -35.8302, 55.7114, -30.7347 ], [ -34.8827, 55.8034, -32.5158 ], [ -34.7582, 54.9907, -29.7548 ], [ 3.5203, 51.9108, -17.2828 ], [ 4.0172, 51.8579, -15.658 ], [ 2.07835, 50.6959, -17.278 ], [ -35.5989, 38.8271, 3.36864 ], [ -34.7283, 38.4007, 1.85034 ], [ -37.1967, 37.9707, 3.58818 ], [ 22.9061, 33.0459, 14.0772 ], [ 24.6652, 32.8301, 13.5271 ], [ 21.8478, 34.3002, 13.182 ], [ -13.1405, -20.0649, 11.5099 ], [ -13.0527, -20.3663, 9.69213 ], [ -12.8973, -21.5097, 12.4209 ], [ -46.2927, 5.12176, 19.9632 ], [ -47.0144, 6.74252, 19.7202 ], [ -44.3511, 5.28101, 19.953 ], [ -21.2147, -16.5204, 36.7736 ], [ -20.0479, -18.1494, 36.8781 ], [ -21.533, -16.4173, 35.1759 ], [ 15.6401, 14.2546, 32.604 ], [ 17.1905, 13.544, 31.7451 ], [ 14.3207, 14.8612, 31.2241 ], [ -24.0654, -2.76562, 40.4574 ], [ -25.3503, -1.61042, 41.036 ], [ -24.0452, -3.75231, 39.0006 ], [ 45.4497, 6.11579, 31.7008 ], [ 43.9456, 7.29888, 30.9712 ], [ 45.4138, 4.30511, 30.9298 ], [ -11.2578, -32.8239, -8.74958 ], [ -9.88471, -31.6159, -9.04261 ], [ -11.3269, -34.267, -9.74964 ], [ 54.6668, -21.0193, -12.6742 ], [ 56.4742, -20.7196, -12.3202 ], [ 53.9957, -21.9132, -11.2985 ], [ 14.9963, -1.24977, 4.91217 ], [ 13.4773, -0.112641, 5.2061 ], [ 15.4872, -2.21309, 6.2833 ], [ -35.6762, -5.25669, 44.4675 ], [ -35.734, -7.0154, 43.7496 ], [ -35.0441, -5.41458, 46.2258 ], [ 5.14613, -11.5835, -11.3943 ], [ 5.78339, -10.63, -9.54173 ], [ 4.60708, -13.378, -11.0574 ], [ 19.7784, 16.0434, 14.6721 ], [ 19.071, 17.8827, 14.373 ], [ 21.0583, 15.62, 13.5615 ], [ 9.04377, 19.5766, -9.44527 ], [ 10.1101, 18.3309, -8.68999 ], [ 7.42704, 19.2841, -8.31368 ], [ 25.9264, 56.7455, 31.8204 ], [ 24.1722, 56.3619, 32.4924 ], [ 26.8778, 55.1665, 31.2705 ], [ -6.04339, 8.56557, 1.68111 ], [ -5.06084, 9.40575, 2.79835 ], [ -7.19437, 9.81609, 0.786792 ], [ 16.2086, -25.1916, 18.0272 ], [ 15.1891, -26.7863, 18.8686 ], [ 16.7737, -26.329, 16.4601 ], [ -1.18948, 18.336, 45.3437 ], [ -2.46409, 16.9408, 44.6343 ], [ -0.720739, 19.2711, 43.5037 ], [ 39.3793, 43.5679, 1.24747 ], [ 39.4152, 44.9817, 2.39517 ], [ 38.8031, 41.9521, 2.16133 ], [ 20.458, 14.2129, -29.3672 ], [ 21.8216, 12.932, -29.4196 ], [ 20.2704, 15.1109, -31.0041 ], [ -17.9349, 41.8827, 1.58736 ], [ -17.3873, 40.3123, 1.81772 ], [ -17.892, 42.8891, 3.03552 ], [ 5.01455, -27.9824, 30.2501 ], [ 6.11525, -28.8263, 31.1482 ], [ 5.72974, -26.6131, 29.6485 ], [ 4.24613, 31.331, 2.06718 ], [ 4.77582, 29.6245, 1.36072 ], [ 3.2162, 31.956, 0.721077 ], [ -10.8488, -11.9669, 12.3675 ], [ -10.4574, -13.8955, 12.4169 ], [ -9.83245, -11.7273, 10.4393 ], [ -4.32563, 4.08304, 14.5665 ], [ -2.94195, 5.40632, 13.9142 ], [ -3.53452, 3.3775, 15.9098 ], [ 26.7248, -13.2425, -0.464489 ], [ 28.2706, -12.6854, -0.842855 ], [ 25.863, -13.0466, -2.10101 ], [ 23.793, 9.41821, 43.6467 ], [ 22.5832, 8.54661, 44.6231 ], [ 23.299, 9.16492, 41.6181 ], [ 15.5732, 28.7353, 46.1949 ], [ 17.4613, 29.2216, 45.9162 ], [ 15.1666, 27.2977, 45.4418 ], [ -16.4878, 10.8889, 22.8555 ], [ -15.1392, 12.014, 22.2287 ], [ -16.1143, 10.4835, 24.7385 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9123502621132989175640885703869271447012364942103346144815740869349343643103409595161033627105247488540975379513466454064969535110733347428096477921938129
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.00445748, 0.00346883, 0.0521964 ], [ -0.0204144, -0.00527353, -0.0478715 ], [ 0.0265878, 0.0026726, -0.00907226 ], [ 0.0183032, -0.0303159, -0.0617368 ], [ -0.00553061, 0.00665081, -0.00193593 ], [ -0.0198167, 0.0218036, 0.0646629 ], [ -0.0559854, -0.00196593, -0.0203416 ], [ 0.0818709, -0.00087829, 0.0435564 ], [ -0.0260027, 0.0020806, -0.0248781 ], [ 0.0350477, -0.0678865, -0.0156327 ], [ 0.0164498, 0.00964177, -0.00923181 ], [ -0.0435261, 0.0549818, 0.0227069 ], [ 0.0183081, 0.0223683, -0.0122094 ], [ -0.00830824, -0.0217402, -0.00053062 ], [ -0.0159707, -0.0118842, 0.00890551 ], [ 0.00545469, 0.0243438, -0.0474384 ], [ 0.0532187, 0.0209786, 0.0579215 ], [ -0.0535112, -0.0440799, -0.00988221 ], [ 0.00700914, -0.0277421, 0.112848 ], [ 0.00042437, 0.0132184, 0.00436092 ], [ -0.0165499, 0.0234324, -0.120294 ], [ -0.0499859, 0.0780877, -0.0456904 ], [ 0.00592285, 0.00063435, -0.0109671 ], [ 0.0451055, -0.0739877, 0.0580115 ], [ 0.0110402, -0.0395969, -0.0042456 ], [ -0.00303744, 0.00085713, -0.00574447 ], [ -0.0110354, 0.0338409, 0.00656915 ], [ -0.207979, 0.0129367, 0.103264 ], [ 0.169727, -0.0731631, -0.0495109 ], [ 0.0339337, 0.0615697, -0.0493782 ], [ -0.0371699, 0.00858241, -0.0230614 ], [ 0.0584663, 0.0186349, 0.0172637 ], [ -0.0235953, -0.0381367, 0.00314932 ], [ -0.0359487, -0.0198938, -0.0442089 ], [ 0.00877561, 0.0192229, 0.0473856 ], [ 0.0276254, 0.00939145, -0.00378905 ], [ -0.0445731, -0.0789593, -0.0074911 ], [ -0.00869952, 0.0655359, 0.0103131 ], [ 0.0569894, 0.0170436, -0.00013528 ], [ 0.0142591, -0.0418321, -0.0596136 ], [ -0.0272776, 0.0406886, 0.0507024 ], [ 0.00786289, -0.00399948, 0.0153438 ], [ 0.0936847, -0.0176399, -0.027585 ], [ -0.0534509, -0.0336453, 0.0196174 ], [ -0.039309, 0.0488077, 0.00551271 ], [ -0.0254135, 0.00549154, 0.0101174 ], [ -0.00953637, -0.00951977, -0.0123496 ], [ 0.0463141, 0.00607285, -0.00585467 ], [ -0.0631123, -0.0448501, -0.0410057 ], [ -0.00975396, -0.0151719, 0.0344255 ], [ 0.0738016, 0.0586292, -0.00098121 ], [ -0.013213, 0.0270142, -0.0671744 ], [ 0.00650809, 0.027188, 0.0771228 ], [ -0.0004223, -0.0447475, -0.00314669 ], [ 0.0242223, 0.0184501, -0.0469165 ], [ -0.0326377, -0.0438087, 0.0400448 ], [ 0.00646511, 0.0158642, 0.0127529 ], [ -0.0179558, 0.045224, 0.0320625 ], [ 0.0181173, -0.0393717, -0.0120675 ], [ -0.00285923, -0.00326902, -0.0147773 ], [ -0.00057648, -0.0207087, -0.0149958 ], [ 0.00787457, 0.0368956, 0.0303327 ], [ 0.00360173, -0.0261668, -0.0155238 ], [ 0.0739351, -0.00172483, 0.0350686 ], [ -0.0503236, -0.0345152, -0.0345809 ], [ -0.0237644, 0.0329652, -0.00163792 ], [ 0.0668982, -0.0114251, -0.0117463 ], [ -0.0563227, 0.029147, 0.0105958 ], [ -0.0113293, -0.012874, 0.00547069 ], [ 0.0265685, -0.0219188, 0.0181876 ], [ 0.00191593, -0.0120533, -0.0123692 ], [ -0.0287811, 0.0263001, -0.0151396 ], [ -0.0167014, 0.00871509, -0.029078 ], [ 0.0509709, -0.0156205, 0.0583174 ], [ -0.0433293, 0.0102031, -0.0333298 ], [ 0.0123992, -0.0382701, 0.00762037 ], [ 0.0281723, 0.0192421, -0.00747673 ], [ -0.0446612, 0.0155084, 0.00757007 ], [ 0.301339, -0.183008, 0.0885456 ], [ -0.270771, 0.211857, -0.0606045 ], [ -0.0320517, -0.0182024, -0.0164693 ], [ 0.00994252, 0.0207056, -0.00071679 ], [ 0.0217765, -0.0165728, -0.00520265 ], [ -0.0305713, -0.0172637, -0.00319172 ], [ -0.0037688, -0.0227477, 0.0727287 ], [ 0.00367414, 0.0476638, -0.0505074 ], [ 0.00004213, -0.0230137, -0.0100278 ], [ 0.0383036, -0.0375388, 0.00170403 ], [ -0.00957515, 0.00017768, -0.00441054 ], [ -0.0317022, 0.0399505, 0.00495714 ], [ 0.0382667, -0.0097254, -0.0136144 ], [ -0.0178937, 0.0016421, 0.0133196 ], [ -0.0160713, 0.00260649, 0.00666524 ], [ 0.0196137, 0.0429002, 0.00791846 ], [ -0.00951897, -0.0222699, 0.00716786 ], [ -0.00888601, -0.0226241, -0.0161655 ], [ -0.076612, 0.075406, -0.138172 ], [ -0.0237213, -0.00411592, 0.0399122 ], [ 0.0999891, -0.0679438, 0.0980928 ], [ -0.0507943, -0.0208086, -0.0745193 ], [ 0.0375271, 0.00084141, 0.079649 ], [ 0.021326, 0.017481, -0.0149575 ], [ 0.0138589, 0.0221532, 0.0217674 ], [ -0.00091693, -0.0223607, -0.0120423 ], [ -0.00723043, 0.00295715, -0.0096632 ], [ -0.0188652, -0.00217475, 0.0217377 ], [ -0.00523735, 0.00831423, -0.0110133 ], [ 0.0271052, -0.0112435, -0.00360201 ], [ -0.0149998, 0.0675473, -0.0383811 ], [ 0.00097923, -0.0108264, 0.00991508 ], [ 0.0139925, -0.0603027, 0.0274478 ], [ 0.0700835, -0.0242, 0.0041987 ], [ -0.0100201, 0.0268177, -0.0044298 ], [ -0.0507684, 0.00327451, 0.00353057 ], [ 0.0672577, -0.0544438, 0.15007 ], [ -0.0332782, 0.0413524, -0.00344797 ], [ -0.0302264, 0.0138068, -0.147014 ], [ -0.0166527, 0.00629897, -0.0469379 ], [ -0.0313502, 0.0188217, 0.00677832 ], [ 0.051736, -0.0308264, 0.0279797 ], [ 0.036153, 0.00856868, 0.0606144 ], [ -0.0181195, -0.00424192, -0.0147135 ], [ -0.023326, -0.00927017, -0.0361909 ], [ -0.056384, 0.00557364, -0.0389174 ], [ 0.0630551, -0.0606926, 0.0251702 ], [ -0.0155759, 0.0521514, 0.0185218 ], [ -0.00204371, 0.0665394, 0.055027 ], [ -0.0138389, -0.0303311, -0.00852007 ], [ 0.0182339, -0.0287453, -0.0425148 ], [ 0.0320205, 0.026642, -0.0157527 ], [ -0.0142871, -0.00158044, -0.00953179 ], [ -0.0183676, -0.0195599, 0.0279558 ], [ -0.0229456, 0.0420785, -0.0439472 ], [ 0.0313755, -0.0223078, 0.0091571 ], [ -0.0110465, -0.0235295, 0.0438936 ], [ 0.00707734, -0.0352133, 0.0105111 ], [ 0.00532502, 0.0355774, 0.0109209 ], [ -0.00317542, 0.00126274, -0.0175481 ], [ 0.0239132, 0.0184562, 0.0605549 ], [ -0.0308182, -0.0510884, -0.0664439 ], [ 0.0102214, 0.0309653, -0.00255516 ], [ -0.0643484, 0.0594573, 0.0331928 ], [ 0.0370392, -0.0542942, -0.00061538 ], [ 0.0261073, 0.00413699, -0.0313588 ], [ -0.0517633, -0.00295068, 0.0450329 ], [ 0.0164056, -0.00651702, -0.00995327 ], [ 0.0355449, 0.0153733, -0.0433436 ], [ 0.00227417, -0.0168252, 0.00474956 ], [ 0.0342076, -0.00423684, -0.0263895 ], [ -0.0346807, 0.0235072, 0.0133287 ], [ -0.06321, -0.0214077, -0.0546878 ], [ 0.0399824, 0.0423695, 0.0474111 ], [ 0.0199162, -0.0158438, 0.0153884 ], [ -0.0297269, -0.109857, -0.0101367 ], [ 0.0357189, 0.0634745, -0.0198666 ], [ -0.00535822, 0.0449623, 0.0306799 ], [ -0.0152943, 0.0056163, -0.100808 ], [ 0.0364748, 0.029165, 0.029752 ], [ -0.015868, -0.0329893, 0.0765966 ], [ -0.0100315, -0.0496609, 0.00743016 ], [ -0.00620885, 0.0028436, 0.00894674 ], [ 0.00097821, 0.0514639, -0.0135342 ], [ 0.0120355, 0.00061192, 0.00414562 ], [ -0.0181956, 0.0171509, -0.00858533 ], [ 0.00308767, -0.0212163, -0.00046867 ], [ -0.0335159, 0.0758078, -0.065937 ], [ 0.0318167, -0.0828048, 0.0273211 ], [ -0.00068284, 0.0109584, 0.0290788 ], [ -0.125906, -0.04681, -0.0283562 ], [ 0.0756021, -0.0507763, 0.0731508 ], [ 0.05166, 0.0977804, -0.0419261 ], [ 0.0182994, -0.0571427, -0.0153316 ], [ -0.0136498, 0.0408283, 0.0194862 ], [ -0.00548249, 0.0134632, -0.0031676 ], [ 0.0433112, -0.0730577, -0.0840079 ], [ -0.0139582, 0.0554661, 0.0140481 ], [ -0.0303543, 0.0152862, 0.066127 ], [ 0.0170518, 0.0671712, -0.0873457 ], [ -0.0492249, -0.0334199, 0.0228448 ], [ 0.0278893, -0.0332731, 0.0639992 ], [ -0.0884862, -0.019041, -0.00628262 ], [ 0.0879238, 0.0261078, -0.016048 ], [ -0.00018218, -0.00645997, 0.0168464 ], [ 0.0077509, 0.00921289, -0.0743962 ], [ -0.0229484, -0.0165436, 0.00987185 ], [ 0.0119717, 0.0057846, 0.0598205 ], [ 0.0577938, 0.0990546, 0.0393723 ], [ -0.0415515, -0.0170128, 0.0119642 ], [ -0.0123416, -0.0868372, -0.047322 ], [ 0.01836, 0.0149093, 0.0356906 ], [ -0.00960002, -0.0187502, 0.011367 ], [ -0.00239015, 0.00916707, -0.0451179 ] ]
null
[]
null
null
null
-1,103.4284
null
0.061268
0.363507
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:55:52
7520273652188442423780634529309186894371465252141894163307737764631673769632294709051494995772993079480072895546071678506607645102252346824596842492556344
PO_7520273652188442423780634
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
4097961501334043398584491950133951546771218981454312555919069034957022226904651113901464559653891615477670167148010318583562785195514016647379636263628020
CO_4097961501334043398584491
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.83406, 0, 0 ], [ -0.000001, 24.83406, 0 ], [ -0.000001, -0.000001, 24.83406 ] ]
[ [ 24.0877, -4.01313, -29.9845 ], [ 22.3798, -3.68903, -30.9838 ], [ 24.7157, -5.67919, -30.1579 ], [ 48.292, 46.3503, -0.208496 ], [ 49.0626, 48.0481, 0.690018 ], [ 48.8401, 46.9204, -1.86718 ], [ 11.6309, 4.3479, 15.0592 ], [ 11.9746, 4.41889, 16.7247 ], [ 10.5384, 3.13528, 15.0679 ], [ -6.21884, -10.1599, -3.71169 ], [ -4.25843, -10.7333, -4.34536 ], [ -6.07943, -8.96597, -2.20406 ], [ 5.36634, 32.4135, 19.219 ], [ 6.29578, 33.6719, 20.3179 ], [ 5.99844, 32.8681, 17.5836 ], [ -5.36358, 10.3141, 6.17942 ], [ -5.90658, 9.13518, 7.20952 ], [ -6.32018, 9.71768, 4.62993 ], [ 45.7531, 27.3221, 12.7195 ], [ 47.245, 26.4136, 12.9319 ], [ 44.714, 25.9475, 11.7991 ], [ -2.2337, -31.8268, 7.79975 ], [ -1.08044, -31.9774, 6.29341 ], [ -3.89554, -32.8329, 7.20017 ], [ 30.9508, -34.3565, 19.4197 ], [ 29.3219, -33.7654, 18.9866 ], [ 31.1697, -36.0697, 20.6108 ], [ 9.14339, -26.5662, -24.9135 ], [ 10.8458, -26.1782, -25.8306 ], [ 9.47797, -28.0824, -23.5966 ], [ -10.4361, 2.82987, 8.76608 ], [ -11.3874, 3.26281, 7.18676 ], [ -11.7687, 2.97524, 10.345 ], [ -11.7116, 28.7917, 53.1034 ], [ -13.6377, 28.9171, 52.8129 ], [ -11.0302, 28.2862, 51.4258 ], [ 16.3263, -31.1553, -14.2603 ], [ 16.726, -32.6623, -15.4971 ], [ 16.2759, -31.8056, -12.5199 ], [ 30.9709, 14.612, 38.0216 ], [ 29.9396, 15.1164, 39.2272 ], [ 30.0512, 13.4658, 36.744 ], [ -0.704148, 1.26607, 2.38854 ], [ -0.865778, 0.370004, 3.96995 ], [ 1.03885, 1.38756, 2.04444 ], [ -31.6555, 23.7991, 34.7034 ], [ -33.0091, 24.6218, 34.0009 ], [ -32.1414, 22.1161, 35.4322 ], [ -34.3067, 11.7677, 24.1912 ], [ -35.5449, 11.2895, 23.0015 ], [ -32.7178, 12.2717, 23.0443 ], [ -19.6438, 65.9277, -21.0446 ], [ -18.8327, 64.9203, -19.7283 ], [ -20.508, 64.9018, -22.3013 ], [ 69.3478, 20.3232, 41.2744 ], [ 68.1833, 21.5592, 41.1197 ], [ 68.5311, 18.8428, 41.9708 ], [ 57.4757, -20.6502, 3.81183 ], [ 56.8685, -20.9819, 5.48032 ], [ 55.9956, -21.7561, 2.54752 ], [ 31.8374, 20.2851, -14.1203 ], [ 33.0343, 20.3406, -15.2057 ], [ 31.7829, 18.5858, -13.3033 ], [ -17.3732, 8.01937, 63.8997 ], [ -16.4502, 9.56328, 63.0185 ], [ -16.2819, 6.56022, 63.6484 ], [ 4.4426, 1.0356, 0.546368 ], [ 3.95715, 2.0084, -1.15472 ], [ 5.92484, -0.265391, 0.263695 ], [ 45.1525, 4.01151, 25.6487 ], [ 44.4531, 5.32361, 26.5652 ], [ 46.4361, 3.24055, 27.1493 ], [ -0.297173, 62.2624, 30.3591 ], [ -1.88347, 61.4885, 30.8764 ], [ -0.007623, 63.9642, 30.6295 ], [ 10.4871, 36.4742, 11.6186 ], [ 9.54252, 37.0568, 10.0537 ], [ 12.3859, 35.8009, 10.9374 ], [ -17.0638, 20.2583, 19.8614 ], [ -17.4311, 18.6661, 20.1802 ], [ -16.4545, 21.3716, 21.2696 ], [ 32.8561, 34.3466, 52.154 ], [ 33.1216, 32.4852, 52.6727 ], [ 31.1349, 34.3945, 51.6798 ], [ 12.6342, 35.5581, 19.7453 ], [ 12.292, 36.2572, 18.0137 ], [ 13.3657, 34.0325, 19.0569 ], [ 3.09654, -25.9231, 18.7029 ], [ 1.61566, -27.0492, 18.9407 ], [ 4.49844, -26.9781, 18.5342 ], [ -0.067233, 17.7347, 3.28128 ], [ 1.45592, 17.3011, 2.51845 ], [ -0.665934, 18.8486, 2.02314 ], [ 1.62711, 0.82158, 13.5516 ], [ 2.69909, 0.148571, 12.0475 ], [ 2.47163, 0.224099, 14.9029 ], [ -35.0595, 54.5424, -30.6601 ], [ -33.3964, 54.8023, -31.3131 ], [ -35.3646, 53.9083, -28.8728 ], [ 6.05015, 52.7309, -16.1315 ], [ 4.94473, 54.0093, -15.2417 ], [ 5.03367, 50.9916, -16.2614 ], [ -34.5259, 41.5279, 2.20611 ], [ -34.4251, 39.9271, 1.16021 ], [ -35.9847, 41.9104, 1.85212 ], [ 19.2957, 35.1351, 16.4724 ], [ 18.3868, 35.6343, 15.0108 ], [ 19.6319, 33.4046, 16.5977 ], [ -17.3416, -12.2223, 6.95972 ], [ -16.497, -12.5348, 5.45059 ], [ -18.6681, -13.4962, 7.53283 ], [ -46.559, 3.33618, 21.147 ], [ -46.4471, 1.7841, 20.0411 ], [ -45.1844, 4.76485, 20.7006 ], [ -21.2951, -14.057, 34.1485 ], [ -22.1267, -15.6365, 35.1259 ], [ -22.6164, -14.0118, 32.9502 ], [ 17.8829, 15.3412, 31.4519 ], [ 18.0427, 13.6867, 31.5052 ], [ 17.0582, 15.6467, 29.8038 ], [ -21.7142, -0.938613, 34.1229 ], [ -20.854, -2.44051, 34.0836 ], [ -23.4982, -0.954595, 33.1578 ], [ 43.4947, 6.43169, 35.0936 ], [ 42.5914, 4.83211, 34.2428 ], [ 44.8645, 5.77822, 36.1889 ], [ -8.4673, -33.5832, -9.12538 ], [ -7.45835, -35.0444, -8.97354 ], [ -10.0414, -34.3069, -8.2552 ], [ 52.268, -19.1572, -13.0873 ], [ 53.3329, -18.572, -11.9252 ], [ 51.5263, -20.7114, -12.2473 ], [ 9.63262, 0.513133, 11.8374 ], [ 9.37687, -1.2556, 11.8154 ], [ 8.1978, 1.23204, 10.7905 ], [ -34.9967, -2.49836, 46.7112 ], [ -33.8888, -1.88763, 45.2427 ], [ -33.8173, -3.81676, 47.445 ], [ 10.4083, -10.7702, -8.22675 ], [ 9.04453, -9.83547, -7.13348 ], [ 10.0592, -10.624, -9.9161 ], [ 24.4654, 18.7444, 13.4258 ], [ 23.0616, 19.0997, 14.6064 ], [ 23.7491, 18.2251, 11.9143 ], [ 11.1745, 20.9972, -9.54162 ], [ 10.0214, 20.74, -8.10523 ], [ 12.2358, 19.8174, -10.3433 ], [ 22.9676, 48.1697, 31.7147 ], [ 21.6461, 48.8572, 32.5687 ], [ 22.4046, 46.3439, 31.659 ], [ -8.33876, 7.50002, 2.70242 ], [ -8.57996, 8.85085, 1.51089 ], [ -9.7316, 6.71127, 3.13667 ], [ 15.7365, -25.5886, 16.6703 ], [ 14.1362, -26.3817, 15.7999 ], [ 15.576, -23.7521, 16.2303 ], [ 1.41642, 16.3223, 42.5406 ], [ 0.285862, 15.0754, 42.9286 ], [ 0.971422, 17.0297, 40.7752 ], [ 43.1761, 43.8329, -0.878493 ], [ 44.3598, 44.9905, -0.657186 ], [ 42.297, 43.8248, 0.560907 ], [ 22.8732, 12.9198, -30.9829 ], [ 23.8262, 11.5747, -30.2725 ], [ 21.9064, 11.6557, -31.6746 ], [ -15.3082, 43.8773, 3.13694 ], [ -17.0141, 42.9307, 3.51954 ], [ -14.7985, 44.1849, 4.81914 ], [ 11.8703, -28.8934, 33.4224 ], [ 13.3788, -29.7219, 34.2818 ], [ 11.9765, -27.4103, 34.2885 ], [ 3.11973, 36.7067, 1.43934 ], [ 1.7513, 37.0367, 2.59609 ], [ 1.97019, 35.9467, -0.022899 ], [ -9.54116, -15.9575, 13.0426 ], [ -11.1116, -16.9111, 13.2597 ], [ -8.2426, -16.8966, 12.0779 ], [ -5.47339, 5.22692, 17.168 ], [ -3.79912, 5.01056, 18.6599 ], [ -5.3583, 4.01922, 15.7317 ], [ 26.0394, -15.205, -3.50516 ], [ 25.0691, -16.8367, -3.14082 ], [ 27.7016, -15.9227, -4.4304 ], [ 22.9605, 5.08793, 46.2425 ], [ 21.938, 4.26685, 47.5786 ], [ 24.4743, 4.2447, 46.6322 ], [ 15.3838, 27.2073, 48.8963 ], [ 17.0559, 27.652, 49.9252 ], [ 15.154, 25.6248, 48.2148 ], [ -16.9116, 10.6273, 21.9613 ], [ -14.9886, 10.5361, 21.5083 ], [ -16.612, 10.3551, 23.6347 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
191611595057260368132472326863434952031288703331222359257861483962555119901966658145491618641572973231038491308231943869734782439531914694690888447330423
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.0585513, 0.044558, -0.0243179 ], [ 0.0528312, -0.0250646, 0.0252991 ], [ -0.00035624, -0.0236842, -0.0113992 ], [ 0.0386652, 0.0797656, 0.0294449 ], [ -0.0400453, -0.0616548, -0.0167537 ], [ -0.00857657, -0.0251164, -0.0064331 ], [ 0.0604827, 0.0876243, -0.0675025 ], [ 0.0367123, 0.0195411, 0.0778743 ], [ -0.0939424, -0.109896, -0.0224032 ], [ 0.06883, -0.00790978, 0.0163341 ], [ -0.0713504, 0.0219954, 0.0249324 ], [ 0.00434136, -0.020852, -0.0422219 ], [ 0.00331576, 0.0154737, 0.0222981 ], [ 0.00037577, -0.0184373, -0.00352302 ], [ 0.00294452, -0.00528462, -0.0211389 ], [ 0.0118467, 0.0669263, -0.107201 ], [ -0.0287992, -0.0822941, 0.0880864 ], [ 0.0197098, 0.0116245, 0.0229327 ], [ -0.0487989, -0.0284519, -0.0270923 ], [ 0.040501, -0.0104019, 0.0124654 ], [ 0.0110418, 0.0333365, 0.0187421 ], [ -0.039076, -0.0316076, -0.0377768 ], [ -0.0203619, 0.00633426, 0.0214256 ], [ 0.0532702, 0.0345201, 0.020845 ], [ 0.0579327, -0.0646146, 0.0546086 ], [ -0.0316206, -0.0100302, -0.00099271 ], [ -0.0197168, 0.0696357, -0.0476216 ], [ 0.0553008, -0.0303378, -0.00038961 ], [ -0.0513331, -0.0151959, 0.0350003 ], [ -0.0080251, 0.0400447, -0.0375365 ], [ -0.0607337, 0.0145047, 0.0426616 ], [ 0.0149332, -0.0084314, 0.0227448 ], [ 0.0506854, -0.0085603, -0.0678442 ], [ -0.047024, 0.00477967, -0.0160074 ], [ 0.0415406, -0.00723225, 0.0135295 ], [ -0.00889368, -0.0048486, 0.0151005 ], [ 0.00395455, -0.0374229, -0.0136345 ], [ -0.00887384, 0.0426585, 0.0334499 ], [ 0.00320232, -0.00323898, -0.0163551 ], [ 0.0466165, -0.0541206, -0.1185 ], [ -0.0710899, 0.0240719, 0.0741296 ], [ 0.0191701, 0.0348184, 0.0407364 ], [ -0.0196535, -0.00595961, 0.0101671 ], [ -0.00154386, -0.00480525, 0.0060327 ], [ 0.0333134, 0.00680288, -0.00411352 ], [ 0.0503649, -0.0496282, 0.0377018 ], [ -0.0497746, 0.0238972, -0.0192559 ], [ 0.00468041, 0.0278163, -0.020642 ], [ 0.0680804, 0.0199546, -0.00436336 ], [ -0.0115288, -0.00140289, -0.0188028 ], [ -0.0489319, -0.00710132, 0.024317 ], [ 0.00187396, 0.0130784, 0.002236 ], [ -0.0136508, -0.0118978, -0.0067634 ], [ 0.0196012, -0.0108218, 0.00951445 ], [ 0.0650074, -0.0573144, 0.0152353 ], [ -0.0552739, 0.0564416, -0.00649439 ], [ -0.00423445, 0.00428423, -0.0041162 ], [ -0.0546869, -0.0357756, -0.0712223 ], [ -0.00376067, -0.00232655, 0.0187325 ], [ 0.0570181, 0.0381671, 0.0430527 ], [ -0.12833, -0.0260244, 0.115532 ], [ 0.119822, -0.00542774, -0.100803 ], [ 0.00331158, 0.0281688, -0.0172871 ], [ 0.019682, 0.0347212, -0.0243542 ], [ -0.0201331, -0.0465388, 0.0241196 ], [ -0.00044785, 0.0141626, 0.00285864 ], [ 0.0288551, -0.00936691, -0.0229359 ], [ 0.0178598, -0.0241957, 0.0300564 ], [ -0.0404763, 0.0418056, 0.00040048 ], [ 0.0567438, -0.0615646, 0.052711 ], [ -0.0273615, 0.0440219, 0.0144132 ], [ -0.039761, 0.0193809, -0.0730605 ], [ 0.010227, -0.059292, -0.0103778 ], [ 0.00125225, 0.0200976, -0.00180098 ], [ -0.0137656, 0.0322728, 0.0139006 ], [ 0.0627896, -0.0176388, -0.0589994 ], [ 0.0215111, -0.0120346, 0.0254575 ], [ -0.0833782, 0.0292968, 0.0319608 ], [ 0.0356495, 0.143805, -0.0238342 ], [ -0.0196317, -0.103038, 0.0360112 ], [ -0.015157, -0.0367596, -0.0147962 ], [ 0.0287477, -0.0464687, 0.00944375 ], [ -0.00938745, 0.0401687, -0.0106319 ], [ -0.0226499, 0.00557076, 0.00112144 ], [ 0.00256874, -0.00897294, -0.0441568 ], [ -0.0127643, 0.0173902, 0.0329974 ], [ 0.00582779, -0.0142537, 0.0202141 ], [ -0.0263212, 0.0179198, -0.00466785 ], [ 0.00503612, 0.00594921, 0.00008353 ], [ 0.0287171, -0.0203288, 0.0015032 ], [ -0.0109398, -0.00517224, 0.0109751 ], [ 0.0324365, -0.0112905, -0.00038696 ], [ -0.0214115, 0.0242175, -0.0154492 ], [ -0.00863016, 0.0210338, -0.0879299 ], [ -0.0343373, 0.0110342, 0.0284669 ], [ 0.0307471, -0.0246939, 0.0704337 ], [ -0.0540878, -0.00688212, 0.0388932 ], [ 0.0243254, -0.00440026, 0.0143178 ], [ 0.033492, 0.015643, -0.0418991 ], [ -0.0291717, -0.0242191, 0.00377576 ], [ 0.0126191, -0.0296497, -0.0135664 ], [ 0.0176134, 0.0567413, 0.00719334 ], [ 0.217206, -0.103222, 0.0261422 ], [ 0.007979, 0.0198474, 0.0170189 ], [ -0.232198, 0.0738998, -0.0399957 ], [ 0.0109934, 0.0496582, 0.0167857 ], [ -0.00628226, -0.0169954, -0.00725005 ], [ -0.0100678, -0.0402415, -0.0109623 ], [ -0.0294613, 0.00944968, 0.0510803 ], [ 0.00779289, -0.0284313, -0.0284268 ], [ 0.0273183, 0.0198192, -0.0212852 ], [ 0.0404444, 0.0253297, -0.00691905 ], [ 0.0043992, 0.0194223, 0.00765636 ], [ -0.046278, -0.0476452, -0.00065891 ], [ -0.0330612, -0.0709429, 0.0522067 ], [ 0.0433049, 0.0493912, -0.0242449 ], [ -0.0144662, 0.020502, -0.0273361 ], [ -0.0184843, 0.11267, -0.0214291 ], [ 0.0173008, -0.117611, 0.00921702 ], [ 0.00174589, 0.00811058, 0.0176001 ], [ -0.078122, 0.0559542, -0.0368916 ], [ 0.0216707, -0.0579825, -0.0017728 ], [ 0.0553772, -0.0136851, 0.030556 ], [ -0.0122974, -0.0530131, -0.0229755 ], [ 0.0280068, 0.0549667, 0.0356152 ], [ -0.0184255, -0.00269182, -0.0183407 ], [ -0.0549508, -0.0151988, 0.022258 ], [ 0.0204415, -0.0107134, 0.00101099 ], [ 0.0300101, 0.0276255, -0.0216044 ], [ -0.0717973, -0.0510661, -0.0481374 ], [ 0.0647496, 0.0366868, 0.0658903 ], [ 0.0107698, 0.0195943, -0.0146301 ], [ -0.0226095, 0.0283065, -0.0220941 ], [ -0.00651959, -0.0155405, 0.00992557 ], [ 0.028476, -0.00663337, 0.0168637 ], [ 0.0569606, -0.00620657, -0.021186 ], [ -0.0375675, -0.0118666, 0.0269156 ], [ -0.0248434, 0.0209917, -0.0114532 ], [ -0.00474309, 0.0259717, 0.0852325 ], [ 0.0313528, -0.030846, -0.0400175 ], [ -0.0204774, 0.00307275, -0.0490655 ], [ 0.000575, 0.0115917, 0.0578156 ], [ 0.0117582, 0.0012997, -0.0227511 ], [ -0.0174158, -0.0122585, -0.0372202 ], [ -0.00920121, 0.0499353, 0.00142027 ], [ 0.020038, -0.0224497, -0.0121771 ], [ -0.00731991, -0.0288999, 0.013361 ], [ 0.0381613, -0.0546448, -0.032545 ], [ -0.0514043, 0.0320535, 0.0353544 ], [ 0.0189338, 0.0225571, 0.00270729 ], [ 0.126806, 0.0651472, -0.0251644 ], [ -0.0143714, 0.00099634, -0.00665486 ], [ -0.105559, -0.0542987, 0.0279609 ], [ -0.0477823, 0.0117898, -0.0396973 ], [ 0.0409496, 0.0211431, 0.032115 ], [ 0.00296617, -0.0345951, 0.012037 ], [ 0.0377748, 0.0725258, -0.0499917 ], [ -0.0416406, -0.0456008, 0.00543363 ], [ 0.0086618, -0.0190044, 0.0367568 ], [ -0.024977, -0.0515992, -0.0800502 ], [ 0.0851827, 0.0694676, 0.00769933 ], [ -0.0505233, -0.0121234, 0.077719 ], [ 0.0198802, 0.0248313, 0.02642 ], [ 0.0466031, -0.00221886, 0.0374165 ], [ -0.0680657, -0.0200893, -0.0545612 ], [ -0.0473213, -0.0291766, 0.00480412 ], [ 0.0351189, 0.021169, -0.027321 ], [ 0.0172321, 0.0115074, 0.0178246 ], [ 0.0345404, -0.0631811, -0.00183782 ], [ -0.0247334, -0.00185227, -0.0244786 ], [ -0.00614602, 0.0639262, 0.020397 ], [ -0.0489699, -0.0245892, -0.0529927 ], [ 0.00045566, -0.0026372, 0.016286 ], [ 0.0479507, 0.0226965, 0.0322406 ], [ -0.0159259, 0.00676226, -0.00153893 ], [ 0.0248572, 0.00026606, -0.0028336 ], [ -0.0178172, -0.00487461, 0.00266504 ], [ 0.060201, -0.0154799, 0.0442017 ], [ -0.0623984, -0.00133073, -0.0599927 ], [ 0.0155956, 0.0124152, 0.0218632 ], [ 0.0193528, -0.055432, -0.0109157 ], [ 0.0174954, 0.0389341, -0.00977826 ], [ -0.0487143, 0.0186835, 0.0196324 ], [ -0.0354078, -0.00358336, 0.00897584 ], [ -0.00840851, 0.0213895, -0.00529707 ], [ 0.0397661, -0.0123084, -0.0146015 ], [ 0.0403724, 0.0829673, 0.0491386 ], [ -0.0419902, -0.0302138, -0.0458453 ], [ 0.00946241, -0.0561929, -0.00986745 ], [ 0.0552195, 0.0166183, -0.0591573 ], [ -0.0434035, 0.00627368, -0.0200263 ], [ -0.0104574, -0.0106796, 0.0773432 ] ]
null
[]
null
null
null
-1,103.47352
null
0.059501
0.246935
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:14:01
5732434863197259091641597459691785392944343196455259594767263360933722756129928600292437437273038639030446318320995007146284519138753771488070444767897995
PO_5732434863197259091641597
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
4143724306077366612862421513992141033793878534793137791989794309650714706907029037476744733008506837859223563128120847911660906729025552025854291597318872
CO_4143724306077366612862421
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.91159, 0, 0 ], [ -0.000001, 24.91159, 0 ], [ -0.000001, -0.000001, 24.91159 ] ]
[ [ 20.1657, 20.516, 22.6097 ], [ 18.2121, 20.4278, 22.881 ], [ 20.624, 18.8639, 22.5574 ], [ 12.0926, 13.3325, 7.34447 ], [ 10.593, 14.2472, 7.3372 ], [ 11.7518, 11.9299, 6.48513 ], [ 10.9114, 1.58607, 15.2055 ], [ 10.6887, 2.51643, 13.8152 ], [ 9.404, 0.868642, 15.1927 ], [ 4.13634, 13.6584, 12.9542 ], [ 2.95023, 12.2894, 13.2827 ], [ 3.60569, 14.7414, 11.6797 ], [ 8.12277, 20.9766, 11.6554 ], [ 9.499, 19.9692, 11.459 ], [ 6.98372, 20.8522, 12.9111 ], [ 16.29, 1.16027, 8.07287 ], [ 14.6876, 0.543238, 7.89977 ], [ 16.9177, 0.672294, 9.57346 ], [ 17.3013, 8.19562, 21.4442 ], [ 17.8463, 8.21742, 23.1867 ], [ 18.5001, 7.86543, 20.2437 ], [ 22.4335, 15.7739, 21.6599 ], [ 23.103, 14.6344, 22.6627 ], [ 23.3371, 16.0575, 20.2956 ], [ 10.7417, 24.3663, 3.33785 ], [ 9.60522, 23.051, 3.0915 ], [ 10.6575, 24.3407, 5.11702 ], [ 0.259012, 3.92186, 13.551 ], [ -0.474609, 3.46181, 15.2632 ], [ 0.602583, 2.34268, 13.0837 ], [ 17.0018, 15.7235, 14.641 ], [ 16.8731, 14.8825, 16.09 ], [ 17.7942, 17.2364, 14.6252 ], [ 2.50233, 3.16267, 23.4056 ], [ 2.92076, 3.19888, 25.0493 ], [ 3.17146, 4.18918, 22.213 ], [ 4.5089, 18.5691, 15.8051 ], [ 4.59015, 18.3297, 17.5104 ], [ 5.19323, 17.1679, 14.9786 ], [ 5.05481, 4.22041, 3.09438 ], [ 6.6849, 4.44747, 2.87482 ], [ 4.45199, 4.25304, 4.69268 ], [ 17.9326, 19.1475, 9.8801 ], [ 17.8991, 19.971, 11.3316 ], [ 17.1643, 20.2786, 8.73098 ], [ 7.11767, 12.8685, 21.0757 ], [ 5.94165, 14.165, 21.1678 ], [ 8.36233, 13.8432, 20.3382 ], [ 16.7745, 13.739, 20.3301 ], [ 18.1735, 14.8335, 20.6971 ], [ 17.4253, 12.1128, 20.8126 ], [ 7.34112, 16.1979, 5.6244 ], [ 7.01494, 14.5059, 4.43872 ], [ 7.24673, 17.3807, 4.20062 ], [ 2.82706, 9.9508, 2.11425 ], [ 3.39858, 8.41555, 2.60528 ], [ 1.36972, 9.90816, 3.17522 ], [ 23.8645, 21.9169, 18.6643 ], [ 26.0827, 22.1719, 19.8236 ], [ 22.6479, 21.3954, 19.8423 ], [ 11.0536, -0.044919, 8.81397 ], [ 9.87753, 1.19046, 9.20397 ], [ 10.0608, -1.04887, 9.80336 ], [ 8.82759, 4.35481, 10.6026 ], [ 9.50127, 5.54726, 11.5917 ], [ 7.13232, 5.02215, 10.3655 ], [ 15.2429, 7.47589, 4.19256 ], [ 15.7988, 8.77574, 3.32431 ], [ 16.5017, 6.96315, 5.20072 ], [ 18.3228, 2.60041, 17.9435 ], [ 18.2296, 3.50896, 16.5412 ], [ 19.4834, 3.2346, 19.0246 ], [ 23.6978, 10.6181, 23.4782 ], [ 22.8684, 9.4422, 24.4492 ], [ 25.5101, 10.9931, 23.7196 ], [ 16.1975, 20.8011, 0.152681 ], [ 14.9996, 22.4417, 0.996679 ], [ 14.7756, 19.9121, 0.068343 ], [ 0.809483, 22.7984, 13.9478 ], [ 0.220984, 22.2621, 15.4387 ], [ 2.52496, 22.0621, 13.5142 ], [ 7.72385, 11.9346, 2.5083 ], [ 7.83958, 12.2439, 0.865911 ], [ 6.21994, 11.2739, 3.04907 ], [ 3.76601, 23.2486, 20.9496 ], [ 5.38995, 23.0788, 20.3973 ], [ 3.12779, 24.5791, 22.0075 ], [ 9.31832, 7.02702, 4.00632 ], [ 11.1113, 7.32775, 3.92109 ], [ 8.95031, 8.64652, 4.24108 ], [ 0.798013, 11.3749, 6.71935 ], [ 1.07746, 12.9045, 7.54899 ], [ -0.914724, 11.6433, 6.36401 ], [ 4.31291, 7.45474, 20.314 ], [ 4.95417, 9.05452, 20.3132 ], [ 4.6791, 7.38655, 18.6063 ], [ 20.3307, 6.35869, 0.33749 ], [ 20.4762, 4.61177, -0.116333 ], [ 20.4619, 6.65258, 2.02599 ], [ 20.8181, 19.0596, 2.84067 ], [ 20.5783, 20.3764, 1.79427 ], [ 19.1429, 18.5324, 3.07271 ], [ 11.2565, 7.48013, 14.0574 ], [ 10.8637, 9.15388, 14.2085 ], [ 11.9582, 6.79187, 15.4567 ], [ 7.39507, 18.7151, 0.327275 ], [ 8.97474, 18.9641, -0.506222 ], [ 6.74247, 20.346, 0.890792 ], [ 19.6546, 11.1539, 5.72761 ], [ 19.61, 10.5873, 7.34054 ], [ 19.2062, 12.9732, 5.49341 ], [ 19.8299, 4.98874, 5.78509 ], [ 18.6414, 3.68164, 6.09458 ], [ 21.1054, 3.66679, 5.73817 ], [ 14.2879, 24.1068, 18.788 ], [ 13.3209, 25.0136, 17.6665 ], [ 15.9934, 24.895, 18.5131 ], [ 24.2238, 10.8699, 13.641 ], [ 22.7461, 11.4177, 12.8754 ], [ 23.6776, 9.31493, 14.7283 ], [ 20.7639, -0.097659, 12.3651 ], [ 22.5084, -0.026228, 12.8388 ], [ 19.6152, 1.37395, 12.9658 ], [ 22.7447, 17.3527, 7.78204 ], [ 21.952, 17.7027, 6.13939 ], [ 21.1173, 17.5762, 8.48882 ], [ 16.6081, 15.7166, 5.84083 ], [ 15.1973, 14.8579, 6.27104 ], [ 17.0457, 16.0639, 7.41797 ], [ 21.6189, 8.42173, 18.1779 ], [ 22.4412, 9.64937, 19.567 ], [ 22.7702, 7.23919, 18.2497 ], [ 24.0026, 22.5343, 7.5871 ], [ 23.3277, 22.3666, 9.14892 ], [ 23.3024, 21.1627, 6.93487 ], [ 3.08268, 16.4529, 8.89331 ], [ 4.52461, 17.1154, 7.22621 ], [ 1.73147, 16.733, 7.88641 ], [ 12.9202, 6.2184, 19.0996 ], [ 13.5253, 7.25615, 20.3511 ], [ 12.3685, 4.78369, 20.061 ], [ 23.7115, 2.39009, 19.0717 ], [ 23.7626, 0.659985, 18.7868 ], [ 24.9869, 3.06949, 19.8664 ], [ 12.639, 18.245, 13.0125 ], [ 13.6001, 19.5621, 12.7961 ], [ 14.051, 17.2132, 13.5155 ], [ 19.3293, 11.4966, 11.2193 ], [ 18.2447, 12.7841, 11.8405 ], [ 18.1243, 10.2921, 11.2961 ], [ 15.165, 7.72922, 10.5489 ], [ 14.8852, 8.19793, 8.38877 ], [ 13.5889, 7.63991, 11.5777 ], [ 1.9141, 5.62254, 7.49176 ], [ 1.8329, 7.28653, 7.75143 ], [ 0.633818, 4.82184, 8.13931 ], [ 3.77947, 18.2438, 21.4645 ], [ 3.88752, 19.9186, 21.2913 ], [ 5.06426, 18.1938, 23.1032 ], [ 11.1433, 20.0465, 21.6316 ], [ 11.8619, 21.5306, 21.0314 ], [ 11.8038, 18.6853, 20.4004 ], [ 4.94115, 21.0857, 6.54548 ], [ 3.37603, 20.9286, 7.1174 ], [ 6.09522, 22.0248, 7.63824 ], [ 20.481, 1.06686, 24.3937 ], [ 20.3797, -0.593283, 23.1161 ], [ 19.1916, 1.1852, 25.5003 ], [ 19.1754, 4.89468, 12.8425 ], [ 20.5365, 6.11481, 12.3154 ], [ 17.6281, 5.17358, 11.984 ], [ 23.8322, 1.48933, 3.39967 ], [ 23.038, 1.28829, 1.89918 ], [ 23.9036, 0.032192, 4.29056 ], [ 9.46888, 13.0624, 14.1151 ], [ 8.12226, 12.3106, 13.2472 ], [ 9.79706, 14.55, 13.4467 ], [ 4.0763, 7.22846, 14.7291 ], [ 2.59794, 6.92655, 13.7678 ], [ 4.82258, 8.23071, 13.5355 ], [ 5.38396, 23.5962, 1.81135 ], [ 4.87763, 25.4158, 2.25764 ], [ 4.41507, 22.4645, 3.34605 ], [ 15.525, 1.71072, 1.71938 ], [ 15.7479, 3.1402, 2.80457 ], [ 13.8982, 1.22333, 2.34406 ], [ 11.3272, 15.187, 18.9661 ], [ 12.7709, 14.3458, 19.1775 ], [ 10.6077, 14.4888, 17.5096 ], [ 17.9834, 21.1852, 15.0525 ], [ 19.3868, 22.2406, 15.0794 ], [ 16.8489, 22.8098, 16.662 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
529094908121234388716271401004399486297950317139302707391078676043078552979821284875487061637645022732932308329008132433172915839344296334020542420602305
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.0665782, 0.0619467, -0.00401359 ], [ 0.0543233, 0.0116094, -0.00430017 ], [ 0.0294934, -0.0658664, -0.00225837 ], [ 0.0448403, 0.0504239, 0.0477457 ], [ -0.0301109, 0.0255535, -0.00210435 ], [ -0.0164195, -0.0756475, -0.0468021 ], [ 0.0840955, -0.00292335, 0.0595853 ], [ 0.00632309, 0.0562751, -0.0722424 ], [ -0.0904864, -0.0555223, 0.0147513 ], [ 0.0257986, -0.0439341, 0.0445028 ], [ -0.00340355, 0.0207963, -0.00678009 ], [ -0.0215506, 0.0171361, -0.0354798 ], [ -0.00491716, 0.077, -0.0768418 ], [ 0.0371638, -0.0486792, 0.017434 ], [ -0.0327417, -0.0267068, 0.0597301 ], [ 0.0281604, 0.0409736, -0.0670932 ], [ -0.0528005, -0.0176657, 0.00030188 ], [ 0.0280049, -0.0220802, 0.064633 ], [ -0.0643309, 0.0296676, 0.0394402 ], [ 0.0165274, -0.0128218, -0.0156362 ], [ 0.0482337, -0.0128673, -0.0256182 ], [ -0.115482, 0.0612397, 0.0192509 ], [ 0.0459579, -0.0778752, 0.0617034 ], [ 0.0641809, 0.0153945, -0.0837043 ], [ 0.022048, 0.0111524, -0.00438075 ], [ -0.0277442, -0.0222159, -0.0261559 ], [ 0.0106382, 0.0142811, 0.0309493 ], [ -0.0434083, 0.0638486, 0.0682284 ], [ 0.0128563, 0.020451, -0.0275165 ], [ 0.0286911, -0.0846737, -0.0377275 ], [ -0.0382648, -0.0276166, -0.102317 ], [ 0.00212337, -0.0325741, 0.0863912 ], [ 0.0362364, 0.0586271, 0.0202099 ], [ -0.066852, -0.07616, -0.0499433 ], [ 0.0300547, 0.0233287, 0.0674196 ], [ 0.0396708, 0.0544909, -0.0211658 ], [ -0.00711263, 0.0448977, -0.049976 ], [ 0.00166583, -0.0145589, 0.0574341 ], [ 0.00447114, -0.0288734, -0.00803616 ], [ -0.0990732, -0.0264443, -0.0667579 ], [ 0.107824, 0.0203176, 0.0012993 ], [ -0.0155876, 0.00572057, 0.0668383 ], [ 0.00347553, -0.055087, -0.0859013 ], [ 0.00456304, 0.0519788, 0.097924 ], [ -0.00442591, 0.00721829, -0.0133207 ], [ -0.0164217, -0.0367502, 0.0187966 ], [ -0.0420621, 0.0212979, 0.00863717 ], [ 0.0513313, 0.0122829, -0.0183104 ], [ 0.00191146, 0.00633142, -0.0022271 ], [ 0.00181411, 0.00403466, -0.00024384 ], [ -0.00645475, -0.010308, -0.00101559 ], [ -0.0249575, -0.0491107, -0.0619314 ], [ 0.0198935, 0.0552339, 0.0440213 ], [ 0.00746125, -0.00224951, 0.0142275 ], [ -0.0185177, 0.0442946, -0.0116236 ], [ 0.0376307, -0.0714863, 0.00414796 ], [ -0.00926817, 0.0212472, 0.00514612 ], [ 0.102744, 0.0263149, 0.0176619 ], [ -0.0763483, -0.00798853, -0.0392682 ], [ -0.0155373, -0.00982175, 0.0237267 ], [ 0.028009, -0.00027413, -0.0311832 ], [ -0.0117814, 0.0744511, -0.00844385 ], [ -0.0157955, -0.0778601, 0.0388753 ], [ -0.0578519, -0.0496944, -0.0526852 ], [ 0.045741, 0.0615374, 0.0557533 ], [ 0.00755713, -0.0130427, -0.00318765 ], [ -0.105525, -0.0595818, 0.0154441 ], [ 0.0411375, 0.0856459, -0.0558718 ], [ 0.0666814, -0.0234337, 0.0428195 ], [ -0.0492639, -0.0901197, 0.0386903 ], [ 0.00047169, 0.0588783, -0.0781978 ], [ 0.0481993, 0.0244343, 0.0389354 ], [ 0.032006, 0.0615898, -0.0530363 ], [ -0.00405323, -0.0384345, 0.0322106 ], [ -0.0306015, -0.0271123, 0.0132248 ], [ -0.0134478, 0.130833, 0.062474 ], [ 0.0710484, -0.056848, -0.0378048 ], [ -0.0763977, -0.0741398, -0.0170348 ], [ 0.0721509, 0.029614, -0.106762 ], [ -0.0232328, -0.038048, 0.0811834 ], [ -0.0518935, 0.0108027, 0.0221247 ], [ 0.0538198, 0.0125473, 0.101502 ], [ -0.00574852, 0.012671, -0.0976043 ], [ -0.0574379, -0.0221422, -0.00576371 ], [ -0.0815443, -0.0185622, -0.00390738 ], [ 0.0513903, 0.0150024, -0.00823134 ], [ 0.0216105, 0.0185692, 0.00933818 ], [ 0.0425839, -0.0731497, -0.00502377 ], [ 0.00885788, -0.0236783, -0.00317328 ], [ -0.0438341, 0.0914486, 0.00817727 ], [ 0.00559963, -0.0208277, -0.00524852 ], [ 0.0240607, 0.026715, 0.0207763 ], [ -0.0361059, -0.00925174, -0.0105578 ], [ -0.0187968, -0.0363653, 0.0174682 ], [ 0.0212292, 0.0677615, 0.0368393 ], [ -0.00374923, -0.0338653, -0.0558878 ], [ -0.00504529, 0.0152299, -0.0600823 ], [ 0.00444888, -0.00487989, 0.00340379 ], [ 0.00413022, -0.00560218, 0.0615542 ], [ 0.0226562, -0.0508157, 0.0540074 ], [ 0.00004877, 0.0617101, -0.0524194 ], [ -0.0245182, -0.014675, 0.00580439 ], [ -0.0171865, -0.0294907, -0.082231 ], [ -0.00775347, 0.054525, 0.017064 ], [ 0.0261353, -0.0195429, 0.0698852 ], [ -0.0207591, 0.00011367, 0.0202164 ], [ 0.00839522, 0.00873259, -0.0109967 ], [ 0.00942358, -0.00170792, -0.00917107 ], [ 0.0055283, 0.0367259, -0.0908775 ], [ -0.00449899, -0.00343857, 0.0659488 ], [ 0.00149279, -0.0343835, 0.0190604 ], [ 0.013545, -0.0213288, 0.00241766 ], [ -0.0372396, -0.00200429, 0.0115157 ], [ 0.0251491, 0.0189633, -0.0103862 ], [ 0.0643321, -0.0220446, 0.0185881 ], [ -0.0351499, 0.0269074, -0.0363271 ], [ -0.0247003, 0.00621858, 0.0213466 ], [ 0.0241514, -0.0689319, 0.0504522 ], [ -0.0366001, 0.0106614, -0.01752 ], [ 0.013416, 0.0578459, -0.0332807 ], [ -0.0458031, 0.0182348, 0.00547831 ], [ -0.00488023, 0.0108556, 0.00702882 ], [ 0.0591695, -0.0309658, -0.015195 ], [ -0.0187301, 0.00133631, -0.0372808 ], [ 0.0300904, -0.00561949, -0.0110868 ], [ -0.0121147, -0.00022219, 0.043679 ], [ 0.0341169, 0.0128348, -0.0928622 ], [ -0.0759793, -0.0441115, -0.00105651 ], [ 0.0420098, 0.0348477, 0.0933993 ], [ -0.0408997, 0.128514, 0.0507483 ], [ -0.0335636, -0.0367918, -0.0457485 ], [ 0.0781729, -0.0968528, 0.00214606 ], [ 0.0600704, 0.0778276, -0.0202566 ], [ -0.0198285, 0.00924305, 0.0725897 ], [ -0.0338342, -0.0836954, -0.0537538 ], [ 0.108221, 0.0242034, -0.0487914 ], [ -0.031936, -0.0396008, 0.0754973 ], [ -0.0727147, 0.010971, -0.0242082 ], [ -0.0277956, -0.0338392, -0.0273 ], [ 0.0285261, 0.0352555, 0.0300421 ], [ -0.00078455, -0.00343785, -0.00788088 ], [ -0.101228, 0.0145337, -0.0669856 ], [ 0.0100032, -0.0448242, 0.0014043 ], [ 0.0903666, 0.0319591, 0.0616904 ], [ -0.056018, -0.0902241, 0.0139189 ], [ 0.0580754, 0.118457, -0.0203038 ], [ -0.00362391, -0.0283462, 0.00671171 ], [ 0.0366834, 0.0444274, -0.00377315 ], [ 0.00550863, 0.0299673, 0.00831936 ], [ -0.046937, -0.0738931, -0.00083727 ], [ -0.00795119, 0.0184766, -0.0882858 ], [ -0.00137187, -0.0237252, 0.109384 ], [ 0.0113331, 0.00545825, -0.0229751 ], [ 0.111651, -0.0276132, -0.0638497 ], [ -0.0128462, 0.0855541, 0.01501 ], [ -0.0976122, -0.0546251, 0.0490812 ], [ 0.047697, -0.0923533, 0.0696486 ], [ -0.00745997, 0.0843813, -0.0122917 ], [ -0.0393696, -0.00833942, -0.0550895 ], [ 0.00715567, -0.0674684, -0.0201477 ], [ 0.0179122, 0.0331202, -0.0115182 ], [ -0.0238345, 0.0320612, 0.032592 ], [ 0.102413, 0.0167447, -0.0474982 ], [ -0.0888442, 0.00134886, 0.0499326 ], [ -0.0229166, -0.0143994, -0.00251611 ], [ 0.06636, -0.0611231, -0.102896 ], [ -0.00312185, 0.0677755, 0.0634479 ], [ -0.0683191, -0.0141295, 0.0380364 ], [ 0.0396919, 0.0114717, 0.0103682 ], [ -0.037659, -0.0291285, 0.00711473 ], [ -0.00776485, 0.0195059, -0.0159487 ], [ 0.036645, 0.0740974, 0.0364069 ], [ -0.0332951, -0.0153793, -0.0630966 ], [ -0.00013986, -0.0580086, 0.0328255 ], [ 0.00878509, -0.0919109, 0.0609463 ], [ -0.0276618, 0.00282914, -0.0103197 ], [ 0.0195728, 0.0933655, -0.0492989 ], [ -0.00610755, -0.0155722, 0.0207611 ], [ -0.0253765, -0.020961, 0.00583731 ], [ 0.0399069, 0.0384213, -0.0258591 ], [ -0.0575879, -0.0116386, 0.0689289 ], [ 0.016376, -0.044364, -0.00929819 ], [ 0.0446596, 0.0527002, -0.0562168 ], [ -0.00150597, 0.00508177, 0.0088332 ], [ 0.0106296, 0.00968346, -0.00394501 ], [ -0.012128, -0.0122307, -0.00568721 ], [ -0.0636208, 0.0532106, 0.0073423 ], [ 0.0821507, -0.0435654, 0.0178058 ], [ -0.0130652, -0.0084022, -0.0290962 ], [ -0.0804702, 0.0510606, 0.0739494 ], [ 0.0416712, 0.0161535, -0.0144162 ], [ 0.0278992, -0.0817637, -0.0664289 ] ]
null
[]
null
null
null
-1,103.09233
null
0.070247
0.145606
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:39:12
4005170311667329777711557951446191121577786009722299244499232861606209000417779159421327369061231125538118744196601600091376211560213084197999824074241083
PO_4005170311667329777711557
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
4158082270228201025766807138707455495989749517752602404058995896429132739296996247723770261979213222459692866899533725086301497839807746874870566329876362
CO_4158082270228201025766807
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.84789, 0, 0 ], [ -0.000001, 24.84789, 0 ], [ -0.000001, -0.000001, 24.84789 ] ]
[ [ 17.8929, 2.285, 10.1164 ], [ 16.4811, 1.18779, 9.81038 ], [ 18.0373, 2.28351, 11.9217 ], [ 0.450681, 4.90754, 1.71703 ], [ 1.37264, 3.31826, 1.73989 ], [ 1.27996, 5.84433, 3.02603 ], [ 20.5105, 23.7891, 20.8269 ], [ 19.74, 0.503271, 21.3285 ], [ 22.1935, 23.7322, 21.5553 ], [ 14.375, 22.341, -0.206028 ], [ 13.2902, 21.5723, 1.08819 ], [ 15.4478, 23.5515, 0.778465 ], [ 20.5396, 5.62062, 5.66604 ], [ 20.2494, 4.88488, 7.2947 ], [ 21.9188, 4.67787, 4.9594 ], [ 0.919774, 24.2745, 22.9576 ], [ 1.88253, 0.674941, 22.0627 ], [ 1.98227, 23.8307, 24.3604 ], [ 21.3095, 16.9023, 18.8877 ], [ 21.9196, 17.9363, 20.2503 ], [ 19.629, 16.5231, 19.4126 ], [ 17.2669, 8.13796, 0.992683 ], [ 18.6525, 9.32391, 1.04179 ], [ 18.1141, 6.5215, 0.885782 ], [ 3.95821, 8.45155, 13.1369 ], [ 2.75987, 9.32775, 14.1759 ], [ 3.60412, 9.14797, 11.5031 ], [ 18.1707, -0.285941, 3.03338 ], [ 17.6355, 0.714289, 4.45437 ], [ 19.3375, 23.3296, 3.7203 ], [ 2.86036, 17.3205, 15.1119 ], [ 4.08397, 18.4599, 14.3447 ], [ 2.25725, 18.2973, 16.5213 ], [ 12.0525, 7.96678, 11.573 ], [ 13.0178, 7.64627, 13.0682 ], [ 10.6625, 6.8286, 11.8525 ], [ 10.8308, 23.6739, 7.25579 ], [ 11.1826, 0.448047, 6.48916 ], [ 11.5546, 23.7178, 8.94641 ], [ 8.83872, 6.2771, 19.7808 ], [ 8.6464, 5.99723, 17.9687 ], [ 7.18261, 5.87716, 20.4196 ], [ 11.422, 19.8443, 3.93224 ], [ 11.3629, 21.0796, 5.31589 ], [ 9.65275, 19.3771, 3.72571 ], [ 16.6084, 3.84205, 17.9702 ], [ 17.7895, 3.55274, 16.6131 ], [ 16.3503, 5.63539, 17.9362 ], [ 20.4158, 17.7675, 11.0625 ], [ 21.2169, 19.3805, 10.8854 ], [ 20.3566, 17.4164, 12.8398 ], [ 0.214364, 12.9213, 13.2547 ], [ 0.466923, 14.3746, 14.3399 ], [ 23.3074, 12.5486, 13.2689 ], [ 20.2791, 14.8538, 5.60348 ], [ 19.8389, 15.4723, 7.2495 ], [ 18.6769, 14.5953, 4.78154 ], [ 9.00298, 22.4466, 21.1013 ], [ 12.1894, 22.8465, 22.2611 ], [ 7.29486, 22.1566, 21.7297 ], [ 9.8607, 15.1991, 16.1914 ], [ 10.8613, 13.6063, 16.2814 ], [ 9.03704, 16.08, 14.5633 ], [ 6.01641, 14.2755, 7.71631 ], [ 7.61451, 13.9097, 8.51821 ], [ 4.99692, 15.2256, 8.90051 ], [ 13.7161, 3.04543, 5.44981 ], [ 13.4252, 4.20692, 4.07542 ], [ 13.666, 4.11561, 6.9136 ], [ 23.633, 7.11346, 19.0688 ], [ 22.342, 6.59751, 20.2373 ], [ 24.0047, 8.84757, 19.5473 ], [ 14.3992, 11.4804, 15.7888 ], [ 15.3974, 11.5298, 14.2832 ], [ 15.6599, 11.2536, 17.0782 ], [ 3.12309, 4.02213, 21.1221 ], [ 1.89925, 5.0508, 20.2264 ], [ 3.49381, 4.98884, 22.6043 ], [ 24.0952, 12.2673, 20.5917 ], [ 23.0984, 13.6499, 19.9093 ], [ 0.885814, 12.951, 20.998 ], [ 20.2118, 5.8196, 14.4207 ], [ 21.5476, 5.85336, 15.6503 ], [ 20.073, 7.53983, 13.8688 ], [ 20.077, 24.0784, 15.3995 ], [ 19.294, 22.7429, 14.4501 ], [ 20.4318, 23.399, 17.0565 ], [ 5.22896, 8.39583, 24.2739 ], [ 7.00857, 8.7151, -0.460612 ], [ 4.47408, 9.33234, 0.817457 ], [ 12.2358, 1.08419, 17.0359 ], [ 10.7525, 2.11919, 16.9728 ], [ 13.6583, 2.16825, 17.4734 ], [ 7.83985, 8.62255, 6.28064 ], [ 6.5889, 9.85124, 5.80939 ], [ 7.52075, 8.32668, 8.03418 ], [ 13.3279, 14.7611, 4.89707 ], [ 13.0168, 16.5658, 4.83034 ], [ 12.6759, 14.059, 3.34746 ], [ 6.90493, 20.1901, 13.2447 ], [ 6.84401, 21.8975, 14.2008 ], [ 6.8803, 20.7209, 11.5065 ], [ 11.8663, 11.9875, 0.136544 ], [ 13.4027, 11.4766, 24.1809 ], [ 11.1905, 13.1224, 23.7328 ], [ 16.5927, 10.087, 6.30792 ], [ 17.0824, 8.79097, 5.12773 ], [ 15.3343, 11.0665, 5.4525 ], [ 3.23371, 11.5835, 3.18861 ], [ 3.9036, 12.5724, 4.56072 ], [ 1.4211, 11.8221, 3.37248 ], [ 13.1167, 23.7369, 11.8576 ], [ 12.6119, -0.46047, 13.4996 ], [ 13.678, 22.0536, 12.1919 ], [ 19.153, 11.6792, 11.0941 ], [ 18.0879, 11.3113, 9.6514 ], [ 20.7671, 11.9048, 10.3022 ], [ 23.5738, 10.63, 5.21067 ], [ 21.9448, 11.4125, 5.39151 ], [ 23.2558, 9.05352, 4.38096 ], [ 15.1589, 18.9606, 14.7946 ], [ 14.0315, 17.9436, 13.7954 ], [ 14.2739, 19.5715, 16.2532 ], [ 22.2602, 21.3904, 5.8388 ], [ 23.1845, 22.2868, 7.14107 ], [ 22.8385, 19.6839, 5.89956 ], [ 3.34861, 0.576741, 2.90834 ], [ 5.0716, 0.188822, 2.50636 ], [ 3.06806, 24.606, 4.50595 ], [ 6.39543, 24.493, 15.5064 ], [ 8.52552, 24.1021, 20.3468 ], [ 4.60723, -0.046192, 15.6627 ], [ 20.3929, 3.80273, 24.599 ], [ 19.7971, 2.66726, 1.03472 ], [ 22.0242, 4.36936, 0.359938 ], [ 3.31936, 19.8349, 19.4062 ], [ 4.04975, 21.4741, 19.249 ], [ 4.68206, 18.7717, 19.9158 ], [ 5.86644, 18.4735, 3.8771 ], [ 4.72091, 17.8933, 2.3978 ], [ 5.90285, 17.0261, 4.98248 ], [ 23.5901, 0.810837, 9.40224 ], [ 24.3307, 0.884684, 11.068 ], [ 21.8549, 1.2919, 9.65317 ], [ 5.34377, 12.1447, 20.3518 ], [ 4.67795, 10.8349, 21.4457 ], [ 6.4372, 13.0493, 21.4675 ], [ 14.6369, 8.71971, 20.7203 ], [ 14.9136, 7.42075, 21.9594 ], [ 12.9988, 8.40035, 20.0075 ], [ 8.61652, 1.08087, 1.00358 ], [ 9.89313, 25.7743, -0.245458 ], [ 8.78529, 2.81517, 1.57328 ], [ 5.01214, 3.66449, 8.26278 ], [ 6.289, 3.41397, 7.01218 ], [ 4.36254, 1.99676, 8.5666 ], [ 9.88212, 16.2795, 21.298 ], [ 11.6841, 16.5738, 21.3852 ], [ 8.84932, 17.2217, 22.4794 ], [ 0.697592, 1.74803, 14.7626 ], [ 0.67576, 3.55895, 14.785 ], [ 24.2647, 1.1979, 15.9215 ], [ 21.9444, 18.9912, 23.9521 ], [ 23.6058, 18.2111, 24.1446 ], [ 22.107, 20.5101, 0.073507 ], [ 20.9608, 12.2635, 0.42994 ], [ 21.7202, 12.2179, 23.6262 ], [ 21.933, 13.469, 1.39582 ], [ 10.7202, 6.35739, 2.01921 ], [ 9.97305, 7.53813, 3.19897 ], [ 11.0291, 7.30706, 0.513307 ], [ 7.90695, 4.84441, 14.7318 ], [ 6.55073, 5.91586, 14.1301 ], [ 7.23726, 3.09961, 14.7784 ], [ 10.8966, 13.6716, 10.1416 ], [ 11.5644, 11.9806, 10.0164 ], [ 11.5615, 14.5307, 8.67479 ], [ 5.58599, 22.3539, 7.39218 ], [ 5.49341, 20.8825, 6.27516 ], [ 7.35929, 22.746, 7.56299 ], [ 1.91128, 18.1085, 9.37272 ], [ 2.75706, 19.4012, 10.3366 ], [ 0.798857, 17.4434, 10.6184 ], [ 16.3232, 14.1236, 21.8331 ], [ 16.7043, 15.6953, 22.6374 ], [ 17.2025, 12.8863, 22.8453 ], [ 16.0624, 20.2435, 20.1464 ], [ 17.7248, 20.5433, 19.4811 ], [ 16.1757, 21.0149, 21.7697 ], [ 2.51846, 17.0942, 0.456786 ], [ 2.87161, 15.3124, 0.426051 ], [ 8.73787, 15.1941, 17.672 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
8953758278732676294798385939551836961035364144213913517839687828310034701029563911128435386485984987767855764424761767205098829372154005080016064995535780
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.0003626, -0.00227441, -0.00130261 ], [ -0.00113117, -0.00092375, 0.00016049 ], [ 0.00354808, 0.00348981, 0.00256653 ], [ 0.00078049, -0.00085679, 0.00298841 ], [ -0.00207423, -0.00166173, 0.00065982 ], [ 0.00056569, 0.00276421, 0.00007444 ], [ 0.00061046, -0.00681425, -0.00473074 ], [ 0.00634565, 0.00288863, 0.00136342 ], [ -0.00317982, 0.00319452, 0.00211203 ], [ -0.0302664, 0.00941634, -0.0153136 ], [ -0.00294466, -0.00534098, 0.00351103 ], [ -0.00436909, -0.00316762, -0.011076 ], [ 0.00109366, -0.0012571, -0.00470408 ], [ -0.001834, 0.00025337, 0.00270278 ], [ 0.00104036, -0.00072855, 0.00137002 ], [ -0.00096535, -0.00667358, -0.00389279 ], [ -0.00143276, 0.0106164, -0.0024367 ], [ -0.00628878, -0.00232892, 0.00460868 ], [ 0.00487891, -0.00572757, -0.00433741 ], [ 0.00355241, 0.00681953, 0.00644556 ], [ -0.00884785, -0.00405037, -0.00034341 ], [ 0.0011037, 0.00045601, 0.00152237 ], [ -0.00045213, 0.002909, -0.00109503 ], [ 0.00170893, 0.00001286, -0.0027242 ], [ -0.00148201, 0.00113613, -0.0017214 ], [ 0.00053505, 0.00392345, 0.00333066 ], [ 0.00084059, -0.00241203, -0.00201933 ], [ -0.00368599, 0.00081468, -0.00180472 ], [ -0.00370501, 0.0006948, 0.0002559 ], [ 0.00211703, -0.0003639, 0.00039848 ], [ -0.00403676, -0.00235773, -0.00746764 ], [ 0.00265996, -0.0030712, -0.00129389 ], [ 0.00263147, -0.00065689, 0.00499865 ], [ -0.0036361, -0.00320091, 0.00136276 ], [ 0.00510853, 0.0050681, 0.00120507 ], [ -0.00575816, -0.0007165, -0.00159191 ], [ -0.00515499, -0.00041043, -0.00103963 ], [ 0.0044997, -0.00369507, -0.00028147 ], [ 0.00032818, 0.00353866, 0.00286448 ], [ 0.00169115, -0.00032185, 0.00043148 ], [ -0.00160569, -0.00186976, 0.00048811 ], [ 0.00156426, 0.000606, -0.00063882 ], [ 0.00056277, -0.00139581, -0.00150024 ], [ 0.00118851, 0.00256291, -0.0048592 ], [ -0.00286667, -0.00072625, -0.00222764 ], [ -0.00087186, -0.00101907, 0.00002433 ], [ -0.00020362, -0.00059178, 0.00166609 ], [ 0.00071085, 0.00191146, 0.00314367 ], [ 0.00116206, -0.00056119, -0.00025274 ], [ 0.00038985, 0.00059624, -0.0002404 ], [ -0.00127196, 0.0009357, -0.00055424 ], [ 0.00585316, 0.00107406, 0.00234623 ], [ 0.00425246, -0.00203207, -0.00481253 ], [ -0.00715612, 0.00110644, 0.00379197 ], [ -0.00613531, -0.00095647, -0.00252999 ], [ 0.00199392, 0.00272267, 0.00374585 ], [ 0.00165874, 0.0000428, 0.0022985 ], [ 0.00304945, 0.0369707, -0.00872522 ], [ -0.0017796, -0.0084041, 0.0277947 ], [ 0.0131646, -0.0150103, 0.0207412 ], [ -0.0233022, 0.0155383, -0.0183073 ], [ -0.00062626, 0.010644, -0.0256823 ], [ 0.024153, -0.0341363, 0.041504 ], [ -0.00382978, -0.00015573, -0.00139121 ], [ -0.001563, 0.00048149, 0.00343609 ], [ -0.00081317, -0.00164276, -0.00394217 ], [ 0.00058455, 0.00141736, 0.00076809 ], [ -0.00398994, 0.00022891, -0.00071363 ], [ 0.0039243, 0.00139574, 0.00167833 ], [ -0.0007201, -0.00175991, 0.00121567 ], [ 0.00133276, -0.00161698, 0.0005266 ], [ -0.00185297, 0.00225627, -0.00279175 ], [ 0.00033487, -0.00104498, 0.00351251 ], [ -0.00091459, 0.00397061, -0.00890838 ], [ -0.00603925, 0.0017906, 0.0072408 ], [ 0.00001866, 0.00309649, -0.00847767 ], [ 0.00118994, -0.00406569, 0.00215635 ], [ -0.00087416, 0.00384094, 0.00697639 ], [ -0.00434067, -0.00122269, 0.00323255 ], [ 0.00624237, 0.00187159, -0.00288432 ], [ -0.00187596, 0.0032973, -0.00226388 ], [ 0.00210594, -0.00035, -0.00037771 ], [ 0.00117391, 0.00265836, 0.00209885 ], [ -0.00159419, 0.00087157, -0.00452471 ], [ -0.00176626, -0.0013521, -0.00476368 ], [ 0.00109586, 0.00138169, 0.00344601 ], [ -0.00352644, 0.00358435, 0.00297435 ], [ -0.00182316, 0.00194973, -0.00073699 ], [ -0.00164701, -0.00163094, 0.00041036 ], [ 0.0012638, 0.00089319, 0.00167694 ], [ 0.0030547, -0.00599301, 0.00351902 ], [ -0.00217301, 0.00030684, -0.00209399 ], [ -0.00209098, -0.00084012, -0.0024751 ], [ 0.00036299, 0.00402194, -0.00349518 ], [ -0.0000456, -0.00175529, -0.00009925 ], [ 0.00078385, -0.00381289, 0.00133847 ], [ 0.0023177, 0.0017923, 0.00552142 ], [ -0.00192803, -0.00192479, -0.00572251 ], [ -0.00272463, 0.00069503, -0.00120949 ], [ 0.00570728, -0.00536401, -0.00043958 ], [ -0.00559934, 0.00680115, 0.00528891 ], [ -0.0008189, -0.00177138, -0.00010194 ], [ -0.00609294, 0.0052035, -0.00231291 ], [ 0.007021, -0.00640726, -0.00062811 ], [ -0.00402281, -0.00091765, 0.00367283 ], [ -0.00064447, -0.00023977, 0.00333825 ], [ 0.00108848, 0.00032583, 0.00043543 ], [ -0.00015977, 0.00157284, 0.00109267 ], [ 0.00208162, 0.00206105, -0.00173999 ], [ 0.00173666, 0.00243829, -0.00142668 ], [ 0.0020791, -0.00564833, 0.00451512 ], [ 0.00197621, 0.00291631, 0.00116945 ], [ -0.00197922, 0.00248041, -0.00012227 ], [ 0.0046946, -0.00411671, 0.0042776 ], [ -0.00085766, -0.00165687, -0.00085915 ], [ -0.00092829, -0.00410823, -0.00041323 ], [ 0.00104203, 0.00139264, -0.00067708 ], [ 0.00021697, -0.00226512, -0.0010671 ], [ -0.00109941, 0.00497516, 0.00043442 ], [ -0.004856, -0.00049314, 0.00419512 ], [ 0.00135496, 0.00195273, -0.00946051 ], [ 0.00191303, 0.00147917, 0.00728841 ], [ -0.00216063, -0.00217482, 0.0015166 ], [ -0.00300187, 0.00796633, 0.00369738 ], [ -0.00214676, 0.00051771, -0.00483267 ], [ 0.00363786, -0.00570495, -0.00212184 ], [ -0.00097721, -0.00284571, -0.00115071 ], [ 0.00433167, 0.0008606, -0.00100924 ], [ 0.00024818, -0.0010815, 0.00037754 ], [ 0.00417706, 0.00067892, 0.00797315 ], [ 0.0224846, -0.0143865, -0.0114518 ], [ 0.00407483, -0.00048461, -0.0031672 ], [ -0.0013418, 0.00604772, 0.00016503 ], [ 0.00108009, -0.00692182, 0.0007664 ], [ 0.00178026, -0.00259075, -0.00089679 ], [ -0.00049779, 0.00297144, 0.00638137 ], [ -0.00147352, 0.00855996, -0.00773749 ], [ -0.00223222, -0.00595937, 0.00349168 ], [ 0.013795, -0.00547459, -0.0053737 ], [ -0.0140334, 0.00639764, 0.00138842 ], [ -0.00063553, -0.00018714, 0.00037467 ], [ -0.00214318, -0.00247601, -0.0005505 ], [ 0.00050907, 0.00140029, 0.00080371 ], [ -0.0003293, -0.00100926, 0.00104162 ], [ -0.00476031, 0.00329821, 0.00044172 ], [ 0.00608467, -0.00310184, -0.00297617 ], [ 0.0002829, 0.00271907, 0.00263196 ], [ 0.00093203, -0.0005252, -0.00289855 ], [ 0.00196363, 0.00328834, 0.00093507 ], [ -0.00348917, -0.00307037, 0.00215399 ], [ -0.0044476, 0.00712586, 0.0083429 ], [ 0.00379354, -0.00037277, -0.00479982 ], [ 0.00081791, -0.00247791, -0.00202076 ], [ 0.00031408, 0.00037533, 0.00223065 ], [ 0.00035363, 0.000197, -0.00228207 ], [ 0.0003037, 0.0000905, 0.00140539 ], [ -0.00792588, -0.0122544, -0.00383721 ], [ -0.0104539, 0.00954304, 0.00691774 ], [ 0.0172693, -0.00050794, -0.0018785 ], [ 0.00020997, -0.00077595, -0.00141471 ], [ 0.00137256, -0.00071081, 0.00117309 ], [ -0.0022059, 0.00119013, -0.0029295 ], [ 0.00487085, -0.00575343, -0.00122937 ], [ 0.00597264, -0.00017039, 0.00621606 ], [ 0.0003949, 0.00081016, -0.00167309 ], [ -0.00536097, 0.00123219, 0.00182151 ], [ 0.00790008, 0.00065188, 0.00066247 ], [ -0.00291634, -0.0030164, -0.00283857 ], [ -0.00327628, -0.0012074, 0.00116954 ], [ 0.00052155, -0.0038921, 0.00239973 ], [ 0.00345661, 0.0032311, -0.00040251 ], [ 0.00053745, -0.00042944, -0.00112616 ], [ -0.00032865, -0.0032122, 0.00071647 ], [ 0.00024161, -0.00231184, 0.00032328 ], [ 0.00055593, 0.00431914, -0.00202984 ], [ -0.00185359, -0.00223126, 0.00290211 ], [ 0.00284044, -0.00413127, -0.00050766 ], [ -0.00350495, -0.00340617, 0.00755811 ], [ -0.00011175, 0.00379094, -0.00290135 ], [ -0.00020433, 0.00253758, -0.00546727 ], [ 0.00716026, 0.00695473, 0.00397291 ], [ 0.0026467, 0.00171605, -0.00860531 ], [ -0.00672529, -0.0115524, 0.0047347 ], [ 0.00018051, -0.00311067, 0.00129272 ], [ 0.00286372, 0.00445861, 0.00161262 ], [ -0.00018671, 0.00311427, -0.00266935 ], [ 0.00103991, -0.00534115, -0.00588981 ], [ -0.00062758, 0.00087537, -0.0023211 ], [ 0.00049782, 0.00126043, 0.00672264 ], [ 0.00817057, -0.00216981, -0.0015996 ], [ -0.00359552, 0.00200545, 0.00065714 ], [ 0.00140035, 0.00874824, -0.00404394 ] ]
null
[]
null
null
null
-1,103.56097
null
0.006535
0.058917
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:43:02
6384262223657748429737891648119003654070987802187104286181884154787998111107956485628017067071067708675498506522589461033363794094404594252794385179746896
PO_6384262223657748429737891
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
4163115851505553270678816368571991918365165998111372101901107135600596849597379044689337512772845746580706712723839767211993830641465504993258307995392708
CO_4163115851505553270678816
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.22862, 0, 0 ], [ -0.000001, 24.22862, 0 ], [ -0.000001, -0.000001, 24.22862 ] ]
[ [ 23.4006, 7.84862, 20.1997 ], [ 22.1866, 8.20467, 18.9098 ], [ 22.4536, 7.16413, 21.5991 ], [ 18.0423, 23.9746, 17.3905 ], [ 18.6576, 0.672229, 15.964 ], [ 17.9854, 22.2384, 16.838 ], [ 16.7063, 16.3513, 11.1492 ], [ 15.9726, 15.8802, 9.57005 ], [ 15.3368, 16.142, 12.3112 ], [ 20.425, 23.676, 4.05951 ], [ 20.2375, 22.3117, 2.8605 ], [ 20.3689, 0.983435, 3.09402 ], [ 6.95123, 13.2717, 21.8253 ], [ 8.09611, 13.0792, 20.4242 ], [ 7.17447, 14.9725, 22.434 ], [ 16.3059, 7.32767, 12.3385 ], [ 17.1058, 8.87972, 11.8776 ], [ 17.3586, 6.01894, 11.6185 ], [ 2.30719, 8.34402, 11.3261 ], [ 2.21229, 10.0605, 11.6845 ], [ 3.22812, 7.42891, 12.5466 ], [ 5.14328, 22.1554, 14.7354 ], [ 3.6145, 21.625, 13.9075 ], [ 4.91774, 23.9274, 15.1152 ], [ 11.981, 14.3119, 19.4939 ], [ 12.827, 13.1606, 20.6088 ], [ 13.0785, 14.3506, 18.0553 ], [ 18.0038, 18.6811, 5.61316 ], [ 19.267, 18.4598, 4.32777 ], [ 16.4697, 17.8704, 4.98788 ], [ 21.6034, 21.085, 13.5153 ], [ 22.2533, 19.8768, 12.3195 ], [ 19.8759, 21.2407, 12.9691 ], [ 8.65119, 0.635121, 5.75082 ], [ 9.23329, 23.6951, 7.02417 ], [ 10.131, 1.35173, 4.97019 ], [ 1.70099, 19.7816, 10.5975 ], [ 1.20568, 21.3074, 9.758 ], [ 3.38647, 19.4334, 10.0436 ], [ 22.0041, 13.3226, 18.5968 ], [ 21.8112, 15.0915, 18.1358 ], [ 21.7706, 12.4651, 17.0238 ], [ 10.0497, 19.5098, 17.514 ], [ 9.44063, 18.5149, 16.129 ], [ 9.0031, 20.9947, 17.5602 ], [ 2.51402, 14.7005, 9.58708 ], [ 3.51894, 14.1134, 8.20036 ], [ 1.39808, 15.971, 8.88973 ], [ 18.6559, 2.12086, 23.2031 ], [ 17.2261, 1.98725, 0.093018 ], [ 19.187, 0.413143, 22.8978 ], [ 13.7128, 1.63875, 1.93046 ], [ 13.3347, 0.023494, 2.66629 ], [ 13.0991, 25.6608, 0.236779 ], [ 19.4674, 4.00685, 9.69804 ], [ 20.9818, 3.05647, 10.022 ], [ 19.487, 4.35495, 7.88517 ], [ 8.08222, 10.2278, 1.58869 ], [ 9.62123, 11.0761, 1.98198 ], [ 7.7228, 10.8784, -0.090534 ], [ 8.57987, 8.24816, 19.0233 ], [ 7.27399, 7.14907, 19.6488 ], [ 9.63714, 7.26092, 17.9504 ], [ 3.02825, 19.9704, 19.1434 ], [ 4.02493, 20.3175, 17.6601 ], [ 4.19239, 19.3577, 20.373 ], [ 0.568349, 0.478632, 20.6044 ], [ 24.4341, 0.595953, 18.8318 ], [ 0.406311, 22.945, 20.9768 ], [ 23.5596, 4.77149, 0.660826 ], [ 1.02877, 4.50017, 1.34451 ], [ 23.0432, 3.16057, 24.236 ], [ 15.7717, 18.5309, 16.4981 ], [ 16.7273, 17.9211, 15.087 ], [ 14.2617, 19.3208, 15.8753 ], [ 22.0671, 10.84, 4.12091 ], [ 20.7282, 11.9645, 4.54229 ], [ 22.181, 11.0019, 2.28487 ], [ 15.3032, 14.7196, 23.5361 ], [ 17.0058, 15.2376, 23.8424 ], [ 14.7877, 15.8829, 22.2371 ], [ 13.347, 2.03779, 17.2338 ], [ 13.3309, 3.48935, 16.1655 ], [ 14.8992, 2.06447, 18.1848 ], [ 3.88247, 4.50444, 2.49131 ], [ 4.59321, 4.93441, 0.848495 ], [ 3.83783, 6.05837, 3.42632 ], [ 16.6313, 19.8102, 21.6662 ], [ 17.1216, 20.7837, 20.2265 ], [ 14.822, 19.7818, 21.5619 ], [ 9.42149, 25.0417, 19.9317 ], [ 8.09101, 2.02985, 20.0156 ], [ 10.6774, 1.49454, 18.7781 ], [ 6.56437, 17.4783, 1.65225 ], [ 5.4764, 18.8214, 1.1291 ], [ 7.06433, 17.8571, 3.36434 ], [ 5.42069, 23.4427, 0.681186 ], [ 6.16508, 23.1107, 2.30177 ], [ 6.22734, 0.767401, 0.209067 ], [ 19.8287, 11.4853, 23.7602 ], [ 18.4809, 12.0641, 24.8429 ], [ 19.9093, 12.4975, 22.2505 ], [ 19.8881, 5.50138, 4.59615 ], [ 21.6152, 5.7912, 4.09529 ], [ 18.9866, 6.22387, 3.1946 ], [ 3.89837, 12.1822, 4.00422 ], [ 5.37102, 11.0878, 3.93505 ], [ 2.61259, 11.3276, 4.95286 ], [ 18.0395, 22.0322, 9.68695 ], [ 18.263, 23.8167, 9.86455 ], [ 18.3545, 21.6539, 7.92383 ], [ 5.9484, 6.45319, 7.04018 ], [ 6.71336, 5.15753, 6.02753 ], [ 4.50406, 5.65864, 7.792 ], [ 6.31896, 15.4333, 13.933 ], [ 4.99869, 15.3763, 15.2055 ], [ 5.50024, 15.1419, 12.3348 ], [ 5.17784, 3.50487, 15.6803 ], [ 3.84428, 4.3967, 16.5124 ], [ 6.14762, 4.77338, 14.8137 ], [ 13.3208, 3.79565, 7.71679 ], [ 14.8562, 4.12368, 8.67999 ], [ 11.9365, 4.22823, 8.80716 ], [ 14.0106, 15.9878, 4.23227 ], [ 13.2982, 14.675, 5.26911 ], [ 13.2008, 15.953, 2.61296 ], [ 0.335144, 15.1415, 0.301623 ], [ 1.72791, 14.8014, 1.42369 ], [ 0.758424, 14.2833, 22.9853 ], [ 11.5233, 14.8421, 13.3378 ], [ 11.5965, 14.4715, 15.1002 ], [ 9.72508, 14.9027, 13.0702 ], [ 4.04747, 4.56993, 21.62 ], [ 3.17679, 2.96423, 21.7687 ], [ 2.6812, 5.68321, 21.1202 ], [ 19.939, 12.8154, 12.8157 ], [ 20.2648, 14.0741, 11.6317 ], [ 21.1657, 11.5496, 12.7438 ], [ 13.1112, 9.33913, 16.9588 ], [ 13.1452, 9.37502, 18.7658 ], [ 14.521, 8.31439, 16.4713 ], [ 21.849, 14.7436, 8.10485 ], [ 20.4887, 15.5813, 7.25022 ], [ 22.7265, 13.6853, 6.91626 ], [ 8.47553, 16.3042, 7.53151 ], [ 9.1892, 14.6822, 7.93204 ], [ 9.64239, 17.5342, 8.18542 ], [ 16.7712, 7.35714, 21.4743 ], [ 17.5944, 5.74062, 21.6507 ], [ 17.6456, 8.47341, 22.6367 ], [ 11.7858, 6.61794, 24.5426 ], [ 12.9991, 6.96829, 23.2719 ], [ 12.4592, 5.15909, 1.16806 ], [ 6.9171, 9.03089, 14.5604 ], [ 7.61893, 9.18248, 16.2586 ], [ 6.4054, 10.708, 14.1101 ], [ 9.08535, 21.2018, 9.93892 ], [ 7.92027, 20.5661, 11.1826 ], [ 10.5383, 21.7545, 10.8713 ], [ 10.8331, 8.97092, 11.523 ], [ 12.5683, 8.58205, 11.8037 ], [ 10.3455, 9.96725, 12.9548 ], [ 0.902027, 2.79258, 9.88026 ], [ 0.453301, 4.54227, 9.8338 ], [ 1.44635, 2.30896, 8.19954 ], [ 23.8963, 3.33948, 15.8665 ], [ 22.8629, 4.36377, 14.8318 ], [ 25.344, 3.016, 14.8412 ], [ 1.23086, 23.6884, 5.91049 ], [ 1.84926, 24.7776, 4.58866 ], [ 23.7455, 23.2718, 5.37343 ], [ 12.2199, 20.561, 0.427996 ], [ 12.5467, 20.1734, 2.1615 ], [ 10.5267, 20.0228, 24.332 ], [ 16.0859, 9.9435, 3.13648 ], [ 15.9932, 9.00612, 4.64499 ], [ 14.4641, 9.78732, 2.31388 ], [ 11.4121, 11.6742, 6.66662 ], [ 10.3523, 11.8969, 5.22411 ], [ 11.5585, 9.86936, 6.8734 ], [ 13.6148, 24.5756, 12.1074 ], [ 14.5308, 23.1359, 11.4717 ], [ 12.7502, -0.116789, 13.6367 ], [ 21.5546, 19.5108, 1.06346 ], [ 20.2772, 18.5573, 24.4412 ], [ 23.0173, 18.4186, 1.06817 ], [ 21.6991, 18.5982, 18.2044 ], [ 23.3859, 18.6152, 18.8564 ], [ 21.8132, 19.5355, 16.6359 ], [ 3.29339, 13.9313, 18.2547 ], [ 4.05844, 13.1712, 19.733 ], [ 2.20109, 12.671, 17.5758 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7411636649118171832513658048233947026874670236709018474248295181984135476008927850460105113279669590003354132801561485032103314022495963615351010545436741
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.00178975, -0.00390001, 0.00159573 ], [ -0.00043705, 0.0000831, 0.00292857 ], [ 0.00564981, 0.00074257, -0.000837 ], [ 0.0030598, -0.00427569, 0.0005627 ], [ 0.00319088, -0.00139345, 0.00050487 ], [ -0.00132111, 0.00283568, -0.00002512 ], [ -0.0021065, 0.00667351, 0.00021657 ], [ 0.00119712, 0.00182101, -0.00318301 ], [ -0.00647763, -0.00760825, -0.001433 ], [ -0.00030625, -0.00030378, 0.00094012 ], [ 0.0048958, 0.00180229, 0.00176005 ], [ -0.00192813, 0.00227157, 0.00299608 ], [ 0.00011983, 0.0000284, -0.00369582 ], [ 0.00280946, 0.00327534, 0.00019565 ], [ 0.00070052, -0.00313893, 0.00313632 ], [ -0.0046936, -0.00160026, 0.00482113 ], [ 0.00304666, 0.00648998, 0.00080855 ], [ 0.00263762, 0.00008574, -0.00124816 ], [ -0.0230379, -0.033405, -0.0259361 ], [ 0.00497008, 0.0288748, 0.0104259 ], [ 0.0139031, 0.00550681, 0.0128115 ], [ -0.0006635, -0.00235456, 0.00058458 ], [ -0.0012633, 0.00085754, -0.00446333 ], [ 0.00350397, 0.00023288, -0.00164046 ], [ -0.00150174, -0.00322985, 0.00016757 ], [ -0.00082696, -0.00087019, 0.00063086 ], [ 0.00498646, 0.00316589, 0.00279902 ], [ 0.00467481, -0.00664673, -0.00037407 ], [ -0.00109838, 0.00458155, -0.0018854 ], [ 0.0046468, -0.00028325, 0.00184427 ], [ -0.00328173, -0.00493926, 0.00381785 ], [ 0.00346982, 0.0020492, 0.00263422 ], [ 0.00112322, 0.00058416, -0.00672821 ], [ 0.00017777, -0.00355408, -0.00905306 ], [ -0.00307669, 0.00409656, 0.00069755 ], [ -0.00115111, 0.00034608, 0.00673383 ], [ 0.00006491, 0.00440829, 0.00479173 ], [ 0.00287466, 0.00449212, -0.00452155 ], [ -0.00011246, -0.00108776, -0.00331063 ], [ -0.0030738, -0.00103319, 0.00079484 ], [ -0.0021305, 0.00257546, 0.0022132 ], [ -0.00599694, 0.00136098, -0.00127976 ], [ 0.00335618, 0.00119836, -0.00327871 ], [ -0.00456402, -0.00040194, 0.0001874 ], [ 0.00079771, 0.00118013, 0.00106034 ], [ 0.00807043, -0.00295548, 0.00093394 ], [ 0.0025747, 0.00060463, -0.00499573 ], [ 0.00125202, -0.00577465, 0.00778288 ], [ -0.00163283, 0.00201776, 0.00205653 ], [ -0.0002652, -0.0029082, 0.00298888 ], [ -0.00223838, 0.00101659, -0.0061577 ], [ 0.00069557, -0.00034323, -0.005477 ], [ 0.00411011, 0.00304365, -0.00013533 ], [ -0.00458211, -0.00475893, -0.00381318 ], [ -0.00200181, -0.00397848, -0.00330316 ], [ 0.00223174, -0.00061531, -0.00124626 ], [ 0.00087232, 0.00162567, 0.00288307 ], [ 0.00006983, 0.00139539, 0.00333355 ], [ 0.00476178, -0.00488094, -0.00345423 ], [ -0.00563082, 0.00256613, 0.00464525 ], [ -0.00767406, 0.0023307, 0.0123661 ], [ 0.00189106, -0.00277065, 0.00306507 ], [ 0.00921812, -0.00670058, 0.00132017 ], [ -0.00549511, -0.0046688, 0.00167668 ], [ 0.00153173, 0.00484788, -0.00095655 ], [ 0.00166204, -0.00109566, 0.0015629 ], [ -0.00322791, 0.00319899, 0.00444901 ], [ -0.00305056, 0.00440251, 0.00091252 ], [ 0.00631552, -0.00220227, -0.00019658 ], [ -0.00670849, -0.00234229, 0.0030379 ], [ -0.0028765, 0.00117553, -0.00205552 ], [ -0.00198361, 0.00245481, -0.00353942 ], [ 0.00250743, 0.00147802, 0.00017706 ], [ 0.00014764, 0.00238847, -0.00107618 ], [ -0.00170868, -0.00330496, -0.00021805 ], [ 0.0123984, 0.00024822, -0.00562103 ], [ -0.00825903, -0.00271823, -0.00014817 ], [ -0.00105946, 0.00014633, 0.0098905 ], [ -0.00267551, 0.00163086, -0.00473197 ], [ -0.00114554, 0.0035394, 0.00139967 ], [ 0.00034032, 0.00018621, -0.00082322 ], [ -0.00262121, 0.00647529, 0.00083743 ], [ 0.00473733, 0.0042343, -0.00364229 ], [ 0.00054688, -0.00520227, -0.00565757 ], [ 0.00357653, 0.00068523, 0.00144023 ], [ -0.00250451, -0.00044666, 0.00131475 ], [ 0.00611839, 0.00181688, 0.0021866 ], [ 0.00238035, 0.00340564, 0.00673904 ], [ 0.00469115, -0.00605094, -0.00124542 ], [ -0.0010286, 0.00447339, 0.00468891 ], [ -0.00462272, -0.00321893, 0.00406713 ], [ -0.00381259, 0.00107049, -0.00180081 ], [ -2.7e-7, -0.00219361, 0.00455924 ], [ 0.00698787, 0.00174294, -0.00164966 ], [ -0.00153346, 0.00544045, 0.00092455 ], [ -0.0033197, -0.0055477, -0.00133231 ], [ 0.00110682, -0.00400313, 0.00167788 ], [ -0.00015873, 0.0040537, 0.00488282 ], [ -0.00037358, -0.00304984, -0.00247227 ], [ -0.00223597, -0.00129982, 0.00177227 ], [ 0.00182688, -0.00571489, -0.00692606 ], [ 0.00251134, -0.00095478, -0.00123815 ], [ 0.00031908, -0.00102048, -0.00062721 ], [ -0.00163116, -0.0009568, -0.00147149 ], [ -0.00183769, -0.00070854, 0.00444487 ], [ -0.00432102, 0.00202101, 0.00835479 ], [ -0.00586996, 0.00408328, -0.00529893 ], [ 0.00038373, -0.00404434, -0.00266557 ], [ -0.0042957, 0.00533546, 0.00316474 ], [ 0.00138907, 0.00566105, -0.00607342 ], [ -0.00295985, -0.00407583, 0.00350834 ], [ -0.00118515, 0.00199183, -0.00366595 ], [ 0.00132575, -0.00359005, 0.0025921 ], [ 0.00371573, 0.00152413, 0.0048133 ], [ -0.00075237, -0.00117012, -0.00307642 ], [ 0.00530689, -0.00294635, 0.00184429 ], [ -0.00732854, 0.00432717, -0.00130674 ], [ 0.00290324, -0.00105446, -0.00286885 ], [ 0.0021343, 0.0034146, 0.0079015 ], [ -0.00061216, 0.00102393, -0.00185104 ], [ 0.0123197, 0.00719891, -0.00011222 ], [ -0.0180031, -0.00573768, -0.00542896 ], [ 0.00394699, -0.00084483, 0.00284599 ], [ -0.00687892, 0.00680193, 0.00582067 ], [ 0.00048335, -0.0031247, -0.00148651 ], [ 0.00477156, -0.0061909, -0.00191238 ], [ 0.0030522, 0.00247087, 0.00149212 ], [ 0.00169131, -0.00502302, 0.00031856 ], [ -0.00324515, 0.00229915, -0.00019693 ], [ 0.00178071, 0.00337935, -0.00084853 ], [ 0.00047248, -0.00368391, 0.0000922 ], [ -0.00266449, 0.00189862, -0.00065382 ], [ -0.00041158, 0.00400274, -0.00544321 ], [ -0.00102874, -0.00274582, -0.00702645 ], [ 0.00095816, -0.00082921, 0.0028416 ], [ -0.0291093, -0.019318, 0.0409153 ], [ 0.00999751, 0.0173765, -0.0264129 ], [ 0.0215575, -0.0117014, -0.0115175 ], [ -0.00115089, -0.00188095, -0.00193502 ], [ 0.00357253, -0.00245825, 0.00046619 ], [ 0.00437163, 0.00196024, -0.00259947 ], [ -0.00001007, 0.00457869, 0.00000368 ], [ -0.00130098, 0.00379639, -0.00224386 ], [ -0.00320334, -0.00001138, 0.00061185 ], [ -0.00122856, 0.00001144, -0.00137034 ], [ 0.00145343, -0.00055094, 0.00072536 ], [ -0.00320614, 0.00139937, 0.0014187 ], [ -0.00085098, -0.00069685, 0.00209899 ], [ -0.00069392, -0.00002465, 0.00077008 ], [ 0.00098409, -0.00033914, -0.00508897 ], [ -0.0018768, -0.00193211, 0.0104329 ], [ 0.0116429, 0.00044772, -0.0115152 ], [ -0.0016963, 0.00242762, 0.0033486 ], [ -0.0122162, 0.00495711, 0.00226771 ], [ -0.00884445, 0.00263633, -0.00168204 ], [ -0.00088441, 0.0010905, -0.0012513 ], [ 0.00299476, -0.00638094, 0.00099157 ], [ 0.00090517, 0.00541561, 0.00039634 ], [ -0.00113361, 0.00428571, 0.00084638 ], [ 0.00467534, -0.00287953, -0.00773208 ], [ 0.00871648, -0.00124711, 0.00138016 ], [ 0.00089095, -0.00504097, -0.00360209 ], [ -0.00123317, 0.00323156, 0.00384332 ], [ 0.00461812, 0.00689569, -0.00221711 ], [ -0.00725793, -0.00671916, 0.005744 ], [ 0.00620589, -0.00381353, 0.00950324 ], [ -0.00947505, 0.0069741, -0.00658856 ], [ 0.00198711, -0.00626897, -0.00970388 ], [ 0.00025364, 0.00087808, -0.00537095 ], [ 0.00322465, -0.00595334, -0.00193599 ], [ 0.00134614, 0.00579956, 0.00068555 ], [ 0.00228365, 0.00209636, 0.00026255 ], [ -0.00074641, -0.00553794, 0.00188668 ], [ -0.00674407, -0.000183, 0.00053799 ], [ -0.00080737, 0.00982263, -0.0214227 ], [ -0.00296818, -0.00922731, 0.0151162 ], [ 0.00495248, -0.00420287, 0.00569244 ], [ 0.00241255, 0.00271803, -0.0060712 ], [ -0.00656912, -0.00399127, 0.00044981 ], [ -0.00409705, 0.00502559, 0.00781825 ], [ -0.00749662, -0.00564244, -0.00230238 ], [ 0.00200787, 0.00057443, 0.00215205 ], [ 0.00942297, -0.00120009, 0.00154999 ], [ -0.00436402, -0.00152266, 0.00597847 ], [ -0.00081942, 0.00293054, -0.00971192 ], [ -0.00051532, -0.00303006, -0.00385655 ], [ -0.00206647, -0.0036927, 0.00159406 ], [ 0.00832901, 0.00362103, 0.00159738 ], [ -0.00100844, -0.00010548, -0.00295296 ], [ 0.00392005, -0.00112304, -0.00177718 ], [ 0.00362409, 0.00455171, -0.00407376 ], [ -0.0082917, -0.00102326, 0.00318364 ] ]
null
[]
null
null
null
-1,103.69549
null
0.007114
0.053801
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:29:54
10541460650701824967519477123305337188027182673614452792224521709124590636143134835168895637457012799188742449535368127156714150906551463815636372434687344
PO_1054146065070182496751947
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
4270950839898473455452369767848211962248636640271502578123584377127035620438498098602840762550947269467943601985668568971417654188422514235164251497611529
CO_4270950839898473455452369
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.57189, 0, 0 ], [ -0.000001, 24.57189, 0 ], [ -0.000001, -0.000001, 24.57189 ] ]
[ [ 5.53136, 12.0897, 24.4727 ], [ 4.5069, 13.1667, 23.8135 ], [ 5.74187, 10.3555, 23.6766 ], [ 1.32421, 19.5744, 16.397 ], [ -0.442237, 19.6661, 16.9139 ], [ 1.77945, 17.9269, 16.7991 ], [ 8.96242, 17.4974, 18.3313 ], [ 7.72958, 16.6619, 17.8783 ], [ 8.34034, 17.8967, 20.0766 ], [ 23.9903, 23.193, 6.26637 ], [ 0.650658, 22.4462, 7.10911 ], [ 22.3714, 22.1442, 5.69759 ], [ 13.6774, 16.0543, 17.725 ], [ 13.0452, 14.1779, 17.9692 ], [ 12.0466, 16.6295, 18.233 ], [ 2.70731, 9.8747, 18.9294 ], [ 2.13267, 8.80792, 17.7123 ], [ 3.6597, 8.55899, 19.8277 ], [ 10.8296, 24.1818, 20.3759 ], [ 12.6165, 23.18, 21.1018 ], [ 9.80792, 22.9883, 20.7696 ], [ 24.1628, 12.4335, 23.0265 ], [ 0.479116, 11.4249, 21.9315 ], [ 23.8457, 11.1812, 24.4173 ], [ 9.49743, 19.2236, 23.4015 ], [ 9.49302, 18.0502, 24.6531 ], [ 11.0284, 19.0525, 22.624 ], [ 18.6972, 13.9756, 10.5137 ], [ 19.1026, 13.0755, 11.7402 ], [ 17.0384, 13.9029, 10.5978 ], [ 17.0476, 19.9172, 13.6475 ], [ 18.3016, 20.0125, 12.1657 ], [ 15.8653, 18.4554, 13.204 ], [ 4.17703, 22.7544, 9.98902 ], [ 5.19493, 21.8862, 11.1517 ], [ 4.49885, 22.1879, 8.42033 ], [ 4.09991, 19.2028, 2.82123 ], [ 4.36549, 20.8279, 2.86854 ], [ 5.48546, 18.1283, 3.21368 ], [ 23.3541, 7.89486, 1.89342 ], [ 23.2, 6.09952, 1.75699 ], [ 21.5151, 8.15674, 2.98842 ], [ 4.04418, 3.89022, 17.1815 ], [ 3.98853, 2.08858, 17.6841 ], [ 2.51452, 3.88872, 16.4176 ], [ 13.0301, 9.52422, 5.96369 ], [ 11.7445, 9.5031, 4.60965 ], [ 14.694, 10.2415, 5.4769 ], [ 4.30573, 5.7923, 5.2426 ], [ 5.78611, 6.26438, 4.50912 ], [ 3.81121, 4.04539, 4.13981 ], [ 18.5149, 9.79502, 5.45255 ], [ 18.2802, 10.368, 7.57825 ], [ 19.7227, 8.43882, 6.21884 ], [ 3.90913, 4.49284, 10.9913 ], [ 4.15571, 5.37388, 9.1331 ], [ 2.60874, 3.40567, 10.814 ], [ 13.8004, 6.59136, 0.033173 ], [ 15.4464, 6.62043, 25.3913 ], [ 14.2083, 5.4181, 23.1687 ], [ 22.3852, 7.13499, 20.3554 ], [ 22.7808, 7.43727, 22.2396 ], [ 20.729, 6.62782, 20.2282 ], [ 13.8704, 11.0993, 20.0588 ], [ 13.79, 9.37753, 19.7735 ], [ 15.2259, 11.2911, 21.0403 ], [ 22.5124, 12.9871, 14.3545 ], [ 23.2068, 14.5555, 14.8922 ], [ 23.582, 11.3934, 15.4452 ], [ 9.36109, 1.20816, 15.3598 ], [ 7.95319, 2.28017, 14.8519 ], [ 9.55077, 1.03228, 16.97 ], [ 10.0111, 18.8063, 9.61855 ], [ 9.52022, 17.1913, 9.92052 ], [ 10.3869, 19.8357, 11.2462 ], [ 2.37674, 9.2967, 7.78142 ], [ 0.461997, 8.99429, 3.71708 ], [ 1.68765, 10.8298, 8.40057 ], [ 9.55935, 14.0512, 9.18428 ], [ 9.88753, 12.7111, 7.95024 ], [ 6.95076, 12.6671, 10.2373 ], [ 8.55696, 4.11336, 2.2674 ], [ 10.1046, 5.35396, 1.49066 ], [ 9.15993, 3.66065, 3.8852 ], [ 21.8038, 5.44522, 7.9516 ], [ 21.7984, 4.43378, 6.67716 ], [ 23.5439, 6.17507, 7.52736 ], [ 7.64193, 20.8495, 13.7154 ], [ 8.17387, 19.634, 15.1514 ], [ 7.97033, 22.4882, 13.9148 ], [ 24.5564, 0.699523, 22.2439 ], [ 22.9898, 25.3858, 22.8825 ], [ 24.7385, 1.05445, 20.5263 ], [ 4.87247, 14.8246, 6.07455 ], [ 4.54312, 16.4891, 7.32023 ], [ 6.60986, 14.9115, 5.75222 ], [ 12.1787, 5.79661, 17.6869 ], [ 12.7633, 4.27688, 17.8506 ], [ 13.495, 6.45899, 16.7796 ], [ 21.7025, 18.5223, 1.93551 ], [ 23.2968, 19.2672, 2.65367 ], [ 20.974, 18.2058, 3.54326 ], [ 20.8672, 17.8588, 18.0814 ], [ 19.5358, 17.8869, 16.7083 ], [ 19.7943, 17.0356, 19.5154 ], [ 21.3775, 17.2487, 6.93405 ], [ 20.4557, 15.8878, 7.78057 ], [ 22.5824, 17.9909, 7.9509 ], [ 15.0917, 0.011389, 6.79703 ], [ 13.6815, 0.813123, 7.84784 ], [ 16.0263, 1.41269, 6.81921 ], [ 15.7571, 8.34614, 14.7351 ], [ 14.6734, 9.45715, 13.6935 ], [ 16.5783, 9.52211, 16.2365 ], [ 2.06559, 16.9509, 10.4329 ], [ 2.48044, 18.5863, 10.7468 ], [ 3.35262, 16.03, 11.5115 ], [ 14.1526, 19.3333, 6.52149 ], [ 14.5765, 21.1656, 6.38366 ], [ 12.0144, 18.8022, 8.15023 ], [ 19.3289, 3.02364, 3.40161 ], [ 18.863, 1.63717, 2.23268 ], [ 17.9101, 2.84178, 4.46566 ], [ 18.1536, 15.7219, 22.6771 ], [ 18.3863, 13.6435, 21.923 ], [ 21.3425, 16.5224, 25.1657 ], [ 18.7393, 11.1689, 18.7351 ], [ 19.8815, 12.5802, 18.3811 ], [ 19.7767, 9.98842, 19.2046 ], [ 14.1724, 13.6524, 12.6757 ], [ 11.8462, 13.6701, 11.0886 ], [ 14.3882, 14.7654, 14.0777 ], [ 6.98429, 7.05019, 21.6209 ], [ 6.79926, 5.59419, 21.1327 ], [ 8.40118, 7.07081, 22.9418 ], [ 16.5703, 1.13135, 16.1206 ], [ 17.8958, 2.71974, 15.3575 ], [ 15.0578, 0.408267, 15.2312 ], [ 17.5399, 3.3391, 21.3149 ], [ 16.1865, 3.30036, 19.9515 ], [ 17.5186, 2.05904, 22.0243 ], [ 20.1713, 4.08706, 12.9875 ], [ 20.3954, 3.38828, 11.4368 ], [ 19.3364, 5.76959, 12.9143 ], [ 10.1891, 13.2015, 3.33082 ], [ 9.24988, 13.3047, 1.73654 ], [ 11.4524, 14.0476, 2.82887 ], [ 19.0861, 22.7963, 24.0148 ], [ 19.6122, 21.2862, -0.149528 ], [ 18.1031, 22.6679, 22.5453 ], [ 0.176341, 3.05688, 3.28667 ], [ -0.475729, 0.103275, 4.90022 ], [ 0.347853, 2.96456, 1.4163 ], [ 4.37689, 14.049, 15.6065 ], [ 5.84586, 13.3078, 14.8139 ], [ 3.32519, 12.832, 16.586 ], [ 23.298, 3.18669, 17.1048 ], [ 23.3826, 4.6967, 18.4251 ], [ 21.8422, 3.85981, 15.5864 ], [ 9.50945, 6.74505, 12.9181 ], [ 7.97991, 6.89061, 13.8057 ], [ 10.1831, 7.44511, 14.1012 ], [ 7.59915, 22.2226, 5.08023 ], [ 8.21104, 23.2646, 3.95298 ], [ 8.95064, 21.9613, 6.64503 ], [ 21.7711, 22.7131, 12.6495 ], [ 22.8412, 21.759, 14.0473 ], [ 21.9777, 23.1411, 10.7836 ], [ 15.2397, 21.0995, 19.9007 ], [ 15.3993, 19.1741, 20.3311 ], [ 15.3671, 21.7867, 18.2333 ], [ 11.7586, 3.99561, 8.25176 ], [ 12.4774, 5.71213, 8.00015 ], [ 10.9951, 4.0679, 9.79641 ], [ 14.1396, 17.2411, 1.00731 ], [ 15.9281, 15.9531, 0.568677 ], [ 14.6828, 18.0522, 2.36584 ], [ 1.10065, 8.14292, 14.2589 ], [ 24.6165, 8.68688, 12.7876 ], [ 2.51095, 6.44547, 13.5835 ], [ 3.03695, 16.8737, 22.8328 ], [ 2.44888, 15.3845, 22.3628 ], [ 3.15323, 17.3141, 24.5947 ], [ 12.0464, 24.487, 3.03776 ], [ 12.7656, -0.937549, 4.38238 ], [ 12.379, 23.1975, 1.55365 ], [ 4.55533, 23.2373, 19.3112 ], [ 3.44524, 22.1795, 18.9962 ], [ 4.36602, 23.4934, 21.0046 ], [ 6.16688, 10.6505, 11.419 ], [ 4.63092, 9.54429, 10.5972 ], [ 7.5476, 10.7047, 10.2519 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11388099591354918454921784466328609635691835941826153834179573149547161848317410287308577919899820513314447395606086351530491526173404749958852051195250736
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.112906, -0.135784, 0.0594591 ], [ -0.0873407, 0.0778534, -0.0677287 ], [ -0.0173584, 0.0534785, 0.00852175 ], [ -0.024491, 0.0365132, -0.00830058 ], [ 0.0101763, -0.00644347, 0.00626803 ], [ 0.011771, -0.0317391, 0.00633626 ], [ 0.140504, 0.128231, 0.100628 ], [ -0.179051, -0.133347, -0.0815739 ], [ 0.0201567, 0.00677254, -0.0184113 ], [ -0.16628, 0.0298466, -0.0914823 ], [ 0.086797, -0.048916, 0.0525922 ], [ 0.0578469, 0.026808, 0.0320563 ], [ -0.0168498, -0.0758912, 0.00610246 ], [ 0.0428832, 0.0476268, -0.0062777 ], [ -0.010293, 0.0259056, -0.00269252 ], [ 0.0303746, 0.0110909, 0.0615423 ], [ -0.0357658, -0.030033, -0.06096 ], [ 0.00486743, 0.0236745, 0.00309632 ], [ 0.17617, 0.0643021, 0.00186978 ], [ -0.0667989, 0.0431045, -0.0426507 ], [ -0.109316, -0.106574, 0.0336899 ], [ -0.035589, -0.00561933, 0.0657007 ], [ 0.0297073, -0.0277526, -0.0460084 ], [ 0.00465847, 0.0336113, -0.0266162 ], [ -0.0541519, 0.0475364, -0.028806 ], [ 0.00367858, -0.0396684, 0.0460699 ], [ 0.0548356, -0.00701029, -0.0172043 ], [ 0.057095, 0.10485, -0.170821 ], [ 0.07097, -0.110984, 0.160887 ], [ -0.124828, 0.00735641, 0.00358336 ], [ 0.00023917, -0.0376291, -0.0472092 ], [ -0.0376311, -0.00156647, 0.0439669 ], [ 0.0341549, 0.0377498, 0.00767921 ], [ -0.0500493, 0.0350011, 0.0435017 ], [ 0.0178288, -0.0161815, 0.0188136 ], [ 0.0319887, -0.0234015, -0.0681799 ], [ -0.0598115, -0.120056, -0.0121248 ], [ 0.0407738, 0.109844, 0.00500205 ], [ 0.00741833, 0.0109529, 0.00844856 ], [ -0.0615103, 0.0779974, 0.0848823 ], [ 0.0273869, -0.0456871, 0.0191169 ], [ 0.0711327, 0.00068163, -0.0451867 ], [ 0.058581, -0.029844, 0.033689 ], [ 0.0155735, 0.0162221, 0.00251622 ], [ -0.0714646, 0.0114567, -0.0320352 ], [ 0.00270654, -0.00431982, -0.00013065 ], [ 0.0311331, 0.0122067, 0.0123241 ], [ -0.0350172, -0.0140195, -0.00608524 ], [ -0.0698283, -0.0987285, -0.0204897 ], [ 0.0543945, 0.0171053, -0.0265054 ], [ 0.0107064, 0.0760003, 0.0476153 ], [ 0.0341397, -0.0190583, 0.128919 ], [ 0.0028896, -0.00385238, -0.0940998 ], [ -0.0288847, 0.0205927, -0.0288973 ], [ 0.0641668, 0.0860178, -0.0479516 ], [ -0.0149763, -0.0318696, 0.0604964 ], [ -0.0520501, -0.0478583, -0.0110691 ], [ 0.0190196, -0.0249269, -0.0315045 ], [ -0.00872016, 0.00321554, 0.00591612 ], [ -0.0140237, 0.0222233, 0.0264383 ], [ 0.0546063, 0.0325894, 0.0575889 ], [ -0.0161197, -0.0106291, -0.0598756 ], [ -0.0472032, -0.024482, 0.00698092 ], [ -0.0719167, 0.0207946, -0.0406934 ], [ -0.0116725, -0.0388887, -0.00692134 ], [ 0.067001, 0.0186338, 0.047807 ], [ 0.0380814, -0.0899746, 0.0480857 ], [ 0.00701861, 0.00558967, 0.00615567 ], [ -0.0456889, 0.0805541, -0.0511016 ], [ -0.0212806, 0.0142426, -0.162261 ], [ 0.0142456, -0.00567868, 0.0181865 ], [ 0.00679005, -0.0103083, 0.140491 ], [ 0.054586, 0.113066, 0.00685533 ], [ -0.0174431, -0.0737431, 0.0131773 ], [ -0.02038, -0.0345119, -0.0398016 ], [ -0.0104256, -0.0106837, -0.00342384 ], [ -0.0158681, -0.0396888, -0.011848 ], [ -0.00795648, 0.0157631, -0.00061681 ], [ -0.0131425, -0.0535669, 0.0386239 ], [ 0.00773746, 0.019246, -0.0004351 ], [ -0.00327685, 0.0307974, 0.00595491 ], [ 0.0550049, 0.0695322, -0.0548243 ], [ -0.0609069, -0.0628331, 0.0408374 ], [ 0.0136855, -0.0062383, 0.0141923 ], [ 0.0503907, 0.108929, 0.0824666 ], [ -0.0146865, -0.102243, -0.118612 ], [ -0.0280157, -0.00133374, 0.0266876 ], [ -0.0085273, -0.138281, 0.00209417 ], [ -0.0140312, 0.053826, -0.0299342 ], [ 0.0285417, 0.0894767, 0.0376427 ], [ 0.0859081, -0.0125246, 0.0151588 ], [ -0.0746308, 0.00340062, 0.0105663 ], [ -0.0152174, 0.00761484, -0.0274997 ], [ -0.0399887, 0.0750265, 0.0577236 ], [ 0.0105241, -0.0771442, -0.0532932 ], [ 0.0307394, -0.00299597, -0.00461514 ], [ -0.0670957, 0.0959513, 0.0246945 ], [ 0.0287837, -0.134581, 0.0162437 ], [ 0.0403482, 0.0376525, -0.039959 ], [ 0.0221009, -0.00976715, -0.0214663 ], [ -0.00238207, -0.0277047, -0.0391622 ], [ -0.0299793, -0.0232579, 0.0324705 ], [ -0.0621148, -0.0295212, 0.00152708 ], [ 0.0287211, 0.00724553, 0.0242451 ], [ 0.030155, 0.0235366, -0.0224252 ], [ -0.0310054, -0.00791389, -0.0428142 ], [ 0.00638705, 0.0107019, 0.00879568 ], [ 0.0257229, -0.0008673, 0.0356565 ], [ -0.0701752, -0.0349728, 0.046716 ], [ 0.0202512, -0.0213429, -0.0231235 ], [ 0.0576734, 0.0667461, -0.00518378 ], [ 0.0241335, 0.0432987, 0.0443628 ], [ 0.0183836, -0.00063362, 0.017889 ], [ -0.0330781, -0.033426, -0.0632898 ], [ 0.0237458, -0.0735186, 0.00839351 ], [ 0.0108474, 0.0651318, 0.0166102 ], [ -0.0370166, 0.0148847, -0.0201918 ], [ -0.0382576, 0.010059, 0.0260162 ], [ -0.0113647, -0.0387603, 0.0138191 ], [ 0.0403541, 0.023242, -0.0294754 ], [ -0.00964787, -0.0258512, -0.0222644 ], [ 0.0172116, 0.0164006, 0.0038423 ], [ -0.0144591, 0.0110526, 0.0124948 ], [ 0.0384785, -0.0912124, -0.0106591 ], [ -0.00837909, 0.100987, 0.0396438 ], [ -0.00945908, 0.0385269, 0.00312795 ], [ -0.0604974, 0.103098, -0.038033 ], [ -0.0142423, -0.00784777, -0.00563853 ], [ 0.0848272, -0.09389, 0.0378261 ], [ -0.0521688, -0.0239489, -0.0596131 ], [ 0.0344965, 0.0136845, 0.0266221 ], [ -0.0180255, 0.00774509, 0.00752185 ], [ 0.065931, 0.234637, 0.11616 ], [ -0.0260053, -0.22957, -0.0754322 ], [ -0.0424148, -0.00488397, -0.0434879 ], [ 0.0253739, 0.0468343, -0.00759785 ], [ -0.0727531, -0.0831025, 0.00864824 ], [ 0.0405711, 0.0344553, -0.00259035 ], [ -0.0331318, 0.340126, -0.209637 ], [ 0.0408669, -0.00912467, 0.0295187 ], [ -0.00484521, -0.328701, 0.177083 ], [ -0.0299643, 0.0557111, 0.0766924 ], [ 0.00889136, -0.0172856, -0.0565368 ], [ 0.0126288, -0.0270319, -0.0099571 ], [ -0.148313, -0.080444, 0.0152135 ], [ -0.0110598, -0.0144169, 0.0186597 ], [ 0.154116, 0.0968351, -0.0368648 ], [ -0.0202047, 0.121376, -0.00155521 ], [ 0.0337756, -0.108042, 0.022969 ], [ -0.0153752, -0.0117585, -0.0234972 ], [ -0.006289, -0.0253615, -0.0177438 ], [ 0.0276571, 0.0334838, -0.0087515 ], [ 0.00245596, -0.0140362, 0.0315279 ], [ -0.0123435, 0.00690083, 0.00738029 ], [ -0.016611, -0.0116458, 0.0126245 ], [ 0.0340154, 0.0071412, -0.0188877 ], [ -0.0539082, 0.071567, -0.0164911 ], [ -0.00475989, -0.0492415, -0.0479732 ], [ 0.0694345, -0.0327066, 0.0599589 ], [ -0.111703, -0.102729, -0.187152 ], [ -0.0475792, -0.0170882, -0.0118096 ], [ 0.160918, 0.116737, 0.19421 ], [ -0.00397773, -0.0918096, 0.156772 ], [ 0.0594608, 0.0771151, -0.0745121 ], [ -0.0561696, 0.0142543, -0.078382 ], [ -0.00179931, -0.00736193, 0.00689899 ], [ -0.0189384, 0.0357047, -0.0792721 ], [ 0.0236121, -0.027418, 0.064457 ], [ -0.00017446, -0.0334749, 0.0524871 ], [ -0.00055879, 0.0579672, -0.0359396 ], [ 0.00838911, -0.0236462, -0.00776146 ], [ 0.0387913, 0.0199952, -0.0539498 ], [ -0.0116529, -0.0233505, -0.00013492 ], [ -0.0287082, 0.00517318, 0.054303 ], [ 0.0377318, -0.103476, -0.0921609 ], [ -0.0640949, 0.0540594, -0.0090136 ], [ 0.0227231, 0.0515293, 0.091443 ], [ 0.033966, -0.0521016, -0.0407665 ], [ 0.0289982, -0.0196897, 0.0197712 ], [ -0.0604847, 0.070433, 0.00584552 ], [ 0.0442127, 0.100685, 0.00627397 ], [ -0.0450375, -0.0832697, -0.00991947 ], [ -0.00487844, -0.00997434, -0.00130836 ], [ -0.00767277, -0.0323437, -0.0976465 ], [ 0.0197061, -0.0155903, 0.0280584 ], [ -0.0167373, 0.0467715, 0.0508022 ], [ 0.151527, 0.139947, -0.0017068 ], [ -0.152701, -0.151803, -0.0579289 ], [ -0.0001646, 0.0139164, 0.0572642 ], [ -0.0278528, 0.0203225, -0.0213467 ], [ 0.027334, 0.0364471, -0.00763951 ], [ 0.0303614, -0.0649017, -0.00787473 ] ]
null
[]
null
null
null
-1,102.12177
null
0.083162
0.400913
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:10:02
8261012475147477331989164013987777312545068881530412887159579489377497798817472617490520702109935670044656450638408949819853974502171362151746493112400962
PO_8261012475147477331989164
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
4281561807987855319895685832338726181966150314050932786154000156584259906960821606557651633964667534491383487808004676010576197159811446284352390766802951
CO_4281561807987855319895685
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 23.41937, 0, 0 ], [ -0.000001, 23.41937, 0 ], [ -0.000001, -0.000001, 23.41937 ] ]
[ [ 7.49166, 9.64902, 23.112 ], [ 6.10485, 10.7056, 22.5636 ], [ 6.80146, 8.03327, 23.5778 ], [ 0.489761, 17.5945, 16.9697 ], [ 22.3283, 17.9119, 17.8375 ], [ 0.310209, 15.9628, 16.1839 ], [ 7.29353, 16.4934, 16.9811 ], [ 6.04537, 15.2943, 16.2713 ], [ 7.19094, 16.5684, 18.8283 ], [ 22.9136, 0.535483, 5.96411 ], [ 23.2295, 1.39678, 7.55464 ], [ 22.3129, 22.1722, 6.31768 ], [ 12.0207, 14.7581, 16.9219 ], [ 11.9712, 13.5239, 18.2755 ], [ 10.3579, 15.531, 16.8893 ], [ 1.91567, 9.21642, 17.7448 ], [ 0.106394, 9.2911, 17.4216 ], [ 2.0636, 9.73312, 19.4969 ], [ 9.71971, 21.4948, 19.8618 ], [ 11.3826, 20.6231, 19.3225 ], [ 8.40038, 20.3054, 19.5095 ], [ 21.8669, 11.2811, 2.04081 ], [ 21.5642, 9.45745, 1.59441 ], [ 20.8265, 11.5743, 3.57293 ], [ 7.86268, 15.5523, 21.881 ], [ 7.37317, 15.8993, 23.6044 ], [ 9.67797, 15.4263, 21.9572 ], [ 17.4711, 16.0629, 9.10195 ], [ 16.3229, 15.5112, 10.4037 ], [ 16.366, 16.8189, 7.78859 ], [ 15.5238, 20.6714, 12.7779 ], [ 17.278, 20.4463, 12.2977 ], [ 14.6227, 19.3641, 11.9022 ], [ 5.11665, 22.3559, 10.4504 ], [ 6.27634, 21.767, 11.7494 ], [ 5.81327, 21.9615, 8.82078 ], [ 4.49054, 18.4052, 2.1051 ], [ 5.19296, 19.8376, 2.98122 ], [ 4.45598, 17.0847, 3.40341 ], [ 21.6044, 5.75464, 0.524981 ], [ 23.2794, 5.01991, 0.620043 ], [ 20.4002, 4.42368, 0.908872 ], [ 4.99267, 1.75354, 16.2465 ], [ 4.67331, 23.4403, 16.8674 ], [ 3.47876, 2.25972, 15.3581 ], [ 12.9664, 7.27004, 7.00973 ], [ 11.9325, 7.92903, 5.66606 ], [ 14.2926, 8.4997, 7.26034 ], [ 7.12176, 6.57235, 5.77573 ], [ 7.53064, 5.77579, 4.00795 ], [ 3.79753, 3.54983, 3.12858 ], [ 17.1689, 11.6651, 5.13244 ], [ 16.6087, 12.6182, 3.62556 ], [ 16.989, 12.3986, 6.97461 ], [ 3.12844, 4.12521, 9.46048 ], [ 4.4537, 4.56965, 8.2205 ], [ 3.15917, 2.3162, 9.63356 ], [ 14.2458, 7.70628, 1.28505 ], [ 15.579, 8.37706, 2.31417 ], [ 14.1265, 8.88129, 23.3077 ], [ 19.9283, 5.16701, 18.6808 ], [ 19.9869, 5.34598, 20.5003 ], [ 18.1821, 4.72675, 18.2685 ], [ 13.0251, 10.7122, 20.6896 ], [ 11.4066, 9.86792, 20.8773 ], [ 13.7127, 10.025, 19.0269 ], [ 21.4072, 14.4417, 13.0114 ], [ 20.5713, 14.811, 11.4427 ], [ 21.6959, 12.6479, 12.991 ], [ 10.3631, 1.68205, 14.0067 ], [ 8.81577, 2.02629, 14.9137 ], [ 10.2835, 2.36398, 12.3161 ], [ 10.265, 18.1065, 9.02499 ], [ 9.48759, 16.4613, 9.53568 ], [ 10.2229, 19.1519, 10.564 ], [ 2.13084, 9.29054, 7.09109 ], [ -17.1503, -19.9184, -10.6592 ], [ 2.68021, 10.6251, 5.9917 ], [ 9.24344, 13.3303, 9.75196 ], [ 9.72792, 12.2411, 8.36535 ], [ 7.42167, 12.6488, 10.0322 ], [ 9.59212, 4.56054, 1.70336 ], [ 10.7843, 5.95476, 1.83437 ], [ 10.4085, 3.12668, 2.50635 ], [ 20.5931, 6.24301, 6.38162 ], [ 20.1522, 5.31157, 4.88289 ], [ 22.408, 6.46922, 6.32672 ], [ 8.5154, 19.6956, 13.7151 ], [ 7.89927, 18.3116, 15.4486 ], [ 9.4015, 21.215, 14.2339 ], [ 23.2813, 21.9884, 22.9628 ], [ -0.42095, 21.3697, 1.22186 ], [ 22.0228, 21.0163, 22.037 ], [ 4.13085, 14.2732, 5.18404 ], [ 4.06517, 15.1233, 6.84205 ], [ 5.9112, 14.1599, 4.78727 ], [ 14.4581, 9.08503, 15.8612 ], [ 14.7122, 7.34331, 15.396 ], [ 14.6941, 10.0557, 14.3649 ], [ 20.0854, 16.8241, 2.8704 ], [ 20.5963, 17.7641, 4.32845 ], [ 18.2918, 17.0547, 2.77276 ], [ 19.5031, 17.9905, 20.6141 ], [ 18.3518, 18.1846, 19.2261 ], [ 19.0299, 16.2494, 21.3419 ], [ 22.5904, 19.2062, 7.01185 ], [ 21.2298, 18.6501, 8.10311 ], [ 0.711385, 18.66, 7.87891 ], [ 16.6496, 0.180121, 7.4456 ], [ 14.8384, 0.25696, 7.6301 ], [ 16.9779, 1.46155, 6.20422 ], [ 16.4874, 10.1277, 10.2011 ], [ 15.8906, 11.2876, 11.4824 ], [ 17.5183, 8.85562, 10.9665 ], [ 3.56481, 16.8686, 9.77907 ], [ 4.04662, 18.4951, 10.435 ], [ 3.63813, 15.6991, 11.173 ], [ 14.1865, 18.5179, 5.79936 ], [ 14.8431, 20.2087, 6.01364 ], [ 11.86, 17.9806, 7.73331 ], [ 16.727, 3.1204, 2.66269 ], [ 16.1176, 1.88008, 1.45954 ], [ 15.3183, 4.11753, 3.23944 ], [ 18.1749, 13.5047, 22.3077 ], [ 17.9682, 12.7413, 20.6607 ], [ 21.0867, 12.4949, 24.0654 ], [ 19.911, 10.5899, 17.6117 ], [ 19.5806, 11.9329, 16.4443 ], [ 18.6241, 9.36448, 17.2449 ], [ 13.7021, 13.9157, 12.1187 ], [ 11.9627, 13.5142, 11.6325 ], [ 13.6609, 14.6864, 13.763 ], [ 3.04209, 4.09885, 21.0968 ], [ 1.35113, 3.85304, 20.508 ], [ 4.07526, 3.73164, 19.6393 ], [ 15.7347, 4.17444, 14.755 ], [ 16.7835, 4.83383, 13.4168 ], [ 14.7544, 2.82123, 14.0415 ], [ 13.9759, 2.91795, 19.8363 ], [ 13.866, 3.28299, 18.0307 ], [ 12.4151, 3.59613, 20.5464 ], [ 19.65, 4.04071, 10.8742 ], [ 18.7128, 2.68329, 10.1078 ], [ 20.2186, 5.08201, 9.47715 ], [ 10.2435, 11.8022, 4.60747 ], [ 9.25922, 11.0983, 3.2505 ], [ 11.6266, 12.6602, 3.79844 ], [ 15.7856, 21.9791, 23.0849 ], [ 16.7146, 20.5074, 22.5404 ], [ 14.8231, 22.5075, 21.6373 ], [ 2.19932, 2.69654, 2.79055 ], [ 0.830123, 1.03332, 4.722 ], [ 2.26333, 1.95702, 1.11527 ], [ 3.9175, 13.2833, 15.0151 ], [ 4.65924, 12.2913, 13.5013 ], [ 2.91501, 11.9825, 15.8434 ], [ 22.9738, 2.96627, 14.8628 ], [ 22.5321, 3.31735, 16.5972 ], [ 21.7881, 4.08036, 13.9656 ], [ 4.94049, 6.72751, 13.823 ], [ 3.24046, 6.2835, 13.403 ], [ 4.68465, 7.87273, 15.2343 ], [ 7.5088, 21.565, 5.40061 ], [ 8.36288, 22.1411, 3.82544 ], [ 8.84652, 20.5831, 6.23474 ], [ 21.4274, 21.6866, 13.2066 ], [ 22.0908, 23.4567, 13.8677 ], [ 21.9562, 20.2023, 14.0722 ], [ 14.4093, 19.1395, 17.9114 ], [ 13.5834, 17.3341, 17.7226 ], [ 14.7312, 19.681, 16.1824 ], [ 11.4591, 2.09706, 8.22515 ], [ 9.98398, 1.49931, 7.35596 ], [ 11.4875, 3.9156, 7.97505 ], [ 13.4033, 15.3929, 1.04107 ], [ 14.9061, 14.6697, 0.264227 ], [ 13.9377, 16.8173, 2.03964 ], [ 22.5084, 9.26696, 11.5324 ], [ 22.6414, 10.0553, 9.89765 ], [ 0.656438, 8.36591, 11.4846 ], [ 2.97718, 12.7022, 22.5784 ], [ 1.99767, 12.0006, 0.587623 ], [ 2.84301, 14.4464, 22.7523 ], [ 10.2793, 22.6911, 1.24039 ], [ 11.5391, 21.4276, 1.60842 ], [ 9.84924, 22.2739, 22.8274 ], [ 4.2501, 20.646, 18.7799 ], [ 3.14385, 19.374, 18.0519 ], [ 3.42364, 21.1379, 20.3159 ], [ 5.225, 10.9337, 10.723 ], [ 3.37701, 9.69861, 8.5565 ], [ 6.39983, 9.54688, 10.7089 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
218418349397769016214829533377369422008260879848018556330409065446622588220365821596746121623168217981745951049492582273023590432543998003433449505485037
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.00491349, -0.00077557, -0.00162769 ], [ 0.00135732, 0.00040276, 0.00347248 ], [ 0.00006544, 0.00406321, -0.00087813 ], [ -0.00452578, 0.00172568, -0.00097828 ], [ 0.00333624, -0.00519567, 0.00674735 ], [ 0.00204671, 0.0044922, -0.00300328 ], [ 0.00483637, 0.00212514, -0.00604191 ], [ -0.00863169, -0.00743383, 0.00286135 ], [ -0.00784758, -0.00276832, 0.00226857 ], [ -0.0219163, 0.00669318, 0.0270276 ], [ -0.00360784, 0.00166432, -0.00222923 ], [ 0.0176669, -0.011149, -0.00119286 ], [ 0.00435105, 0.0010388, 0.0103641 ], [ 0.00515745, -0.00076279, -0.00087701 ], [ -0.00460549, -0.0066815, -0.00395514 ], [ -0.00870232, 0.00267741, 0.0061136 ], [ 0.00109492, -0.0005258, 0.00176968 ], [ 0.00260321, 0.00013598, -0.00948729 ], [ 0.0426198, -0.0219684, -0.0136233 ], [ -0.0348618, 0.0210903, 0.00795955 ], [ -0.00513149, 0.00340018, 0.00076981 ], [ -0.0149314, -0.00874494, -0.00852366 ], [ 0.00082828, 0.0168497, -0.00189947 ], [ -0.00324217, 0.00337811, -0.00080383 ], [ 0.00926264, -0.0001912, 0.00223752 ], [ -0.00416309, 0.00668725, -0.00823294 ], [ 0.00219565, -0.00204893, 0.00563563 ], [ 0.00541093, 0.00247427, -0.00512826 ], [ -0.00343566, -0.00190113, -0.00353174 ], [ -0.00124597, 0.00396002, -0.00039389 ], [ 0.00131078, -0.00514282, 0.00068495 ], [ -0.00405999, 0.00461302, 0.00211154 ], [ 0.0043802, 0.00207734, -0.00327809 ], [ -0.00851674, -0.00016415, 0.00021063 ], [ 0.00220082, -0.00436148, -0.00088578 ], [ 0.00703755, 0.0028677, -0.00147649 ], [ 0.00023971, -0.00526447, 0.00535446 ], [ 0.00262116, -0.00340352, -0.00101425 ], [ -0.00929359, 0.00628334, -0.00821076 ], [ -0.00004071, -0.00082619, -0.00128995 ], [ -0.00895903, 0.00317208, 0.00548342 ], [ 0.00178604, 0.00544526, 0.00270854 ], [ -0.00233414, -0.00195451, -0.00414678 ], [ 0.00372877, 0.00268667, -0.00194708 ], [ -0.00049909, -0.00230403, 0.0031846 ], [ 0.00441891, -0.0033767, -0.00489924 ], [ -0.00267792, 0.00342095, 0.00591213 ], [ -0.00393917, -0.00342353, 0.00192366 ], [ 0.00264764, -0.0330028, -0.0459848 ], [ -0.0107361, 0.0234878, 0.0588794 ], [ -0.0068276, -0.00367067, -0.0014391 ], [ 0.00540707, 0.00785899, 0.0218698 ], [ 0.00206926, 0.00354792, 0.0363575 ], [ 0.00194377, -0.0100885, -0.0691583 ], [ 0.00527381, -0.00314539, -0.00768429 ], [ -0.00425913, 0.00543267, 0.00489122 ], [ 0.0110797, -0.00153958, 0.00484671 ], [ 0.00215947, 0.00210494, 0.00450667 ], [ -0.00303939, 0.00046567, 0.00390826 ], [ -0.0002942, 0.00257328, -0.00332742 ], [ -0.0143792, -0.0036811, 0.00171897 ], [ 0.00027641, 0.0023905, -0.00769797 ], [ 0.0150491, -0.00155702, 0.0049411 ], [ 0.00119748, -0.0180177, -0.0378016 ], [ 0.00173413, 0.00620852, 0.00061456 ], [ -0.0124124, 0.0115036, 0.0306276 ], [ -0.00407646, -0.0001036, 0.0058488 ], [ -0.00229011, 0.00093746, -0.00016281 ], [ 0.00603273, -0.00345997, -0.00554718 ], [ 0.00247164, -0.00284145, 0.00066987 ], [ 0.00143073, 0.00236454, -0.00260335 ], [ -0.00186303, -0.00236457, 0.00034319 ], [ -0.00520234, 0.00260664, -0.00260927 ], [ 0.00665054, -0.0182685, -0.011956 ], [ 0.00289418, -0.00057164, 0.00311497 ], [ 0.00820244, 0.0106205, 0.0207954 ], [ -0.0159995, 0.0149243, 0.0087141 ], [ -0.00154788, -0.00067089, -0.00520189 ], [ -0.00693784, 0.00469066, -0.00094278 ], [ 0.00542354, 0.00688676, -0.0075101 ], [ -0.00123773, -0.00475581, 0.0105908 ], [ 0.0124999, 0.00253399, -0.0044671 ], [ -0.00078362, -0.00773149, -0.00137205 ], [ -0.00545753, 0.00534152, -0.010545 ], [ 0.0101955, -0.00186135, -0.0036684 ], [ -0.00114175, 0.00185189, 0.00444982 ], [ -0.00080172, 0.00653218, -0.00076483 ], [ -0.00491552, -0.0155826, 0.0158216 ], [ 0.0117552, 0.0331233, -0.0345027 ], [ -0.00304839, -0.00853778, 0.00736078 ], [ -0.00986937, 0.00038462, -0.00185835 ], [ 0.0042556, -0.00473021, -0.00073999 ], [ 0.00347677, 0.00176527, -0.00079146 ], [ 0.00911993, 0.0121056, 0.00816607 ], [ 0.00122882, -0.00990106, -0.00949066 ], [ -0.00311608, -0.00978021, 0.00759645 ], [ 0.00432801, 0.00410646, 0.00858908 ], [ -0.00379241, -0.00844603, -0.00071999 ], [ -0.00755423, 0.00457507, -0.0022716 ], [ -0.00072232, -0.00189776, -0.00016682 ], [ 0.00307028, -0.00248383, 0.00040594 ], [ -0.00016317, -0.00083275, -0.00065441 ], [ 0.0008733, -0.00465013, -0.00324098 ], [ -0.00673367, 0.00350345, 0.00099406 ], [ 0.00387207, 0.0028629, 0.00202664 ], [ -0.00105225, 0.00327941, 0.00962577 ], [ 0.00062174, 0.00077317, 0.0015389 ], [ -0.00824163, -0.00073687, -0.00459006 ], [ 0.0041316, 0.00266433, 0.00402474 ], [ -0.00079322, 0.00558445, 0.00603683 ], [ -0.00051842, -0.00138932, -0.00952473 ], [ 0.00180374, -0.0027147, 0.00394577 ], [ -0.00061996, 0.00150796, -0.00877635 ], [ 0.00533582, 0.00164337, -0.00132948 ], [ -0.00148129, 0.00222483, -0.00074413 ], [ 0.00194949, 0.00134726, 0.00290038 ], [ -0.00503862, -0.00094927, -0.00004037 ], [ -0.0212123, -0.00831251, 0.0204791 ], [ -0.00239743, -0.00846682, -0.0009302 ], [ 0.0220981, 0.0166465, -0.00579254 ], [ 0.00637285, -0.00166896, 0.00714171 ], [ 0.00060179, -0.00096685, 0.00337625 ], [ 0.00186394, -0.00008191, -0.00923664 ], [ 0.0146854, 0.00183827, 0.00725788 ], [ 0.00374403, -0.00187617, 0.0132027 ], [ -0.0222425, -0.0125924, 0.00175288 ], [ 0.00115975, -0.00049232, -0.00627582 ], [ 0.00161561, 0.00471896, -0.00073025 ], [ 0.00173452, -0.002257, 0.00264028 ], [ 0.0100303, 0.00308582, 0.00242557 ], [ -0.0006613, 0.00047241, -0.00122165 ], [ -0.00928143, -0.00547883, 0.0048387 ], [ -0.0004702, -0.00097536, 0.00332185 ], [ -0.0014081, 0.00133961, -0.00440578 ], [ 0.00140222, -0.00142889, 0.00031481 ], [ -0.00220773, 0.00517247, -0.00001361 ], [ 0.00509598, -0.0110595, -0.00348267 ], [ -0.00036665, -0.00038034, -0.00258096 ], [ -0.0146431, 0.0102902, -0.00919907 ], [ -0.00026524, -0.00522057, 0.017718 ], [ 0.0134115, -0.00732186, -0.00369948 ], [ -0.00267464, 0.00136706, 0.00783584 ], [ -0.00161067, -0.00397189, -0.0003733 ], [ -0.00500914, 0.00063484, -0.0030836 ], [ -0.00148675, 0.00249096, -0.00117893 ], [ -0.00113333, -0.00478813, -0.0004293 ], [ -0.00016739, 0.00372238, -0.00371953 ], [ -0.00278164, -0.00021397, 0.00239983 ], [ 0.00210354, 0.00244585, -0.00167321 ], [ 0.00345137, 0.00097944, -0.00164818 ], [ 0.00593781, -0.00429651, 0.0027139 ], [ 0.0103801, 0.00542592, -0.016124 ], [ 0.00829032, 0.00140743, 0.00102028 ], [ 0.012404, -0.0121034, -0.0222474 ], [ -0.00978979, 0.00752507, 0.00639943 ], [ 0.00547406, 0.00657348, 0.00508379 ], [ -0.00490506, 0.0145287, -0.00317561 ], [ -0.00449653, -0.00084875, 0.00133343 ], [ 0.0101379, -0.0144629, -0.00279534 ], [ 0.00193442, -0.0088432, -0.00201059 ], [ -0.00132993, -0.00660599, -0.00720971 ], [ 0.00759885, -0.00752118, 0.00450484 ], [ 0.0224716, -0.00156013, 0.00684056 ], [ -0.00398778, -0.00134355, 0.00425282 ], [ -0.0168694, 0.00601751, -0.0115578 ], [ 0.00066791, 0.0504534, -0.00798356 ], [ -0.0142992, -0.0601328, -0.00759391 ], [ 0.013968, 0.00505871, 0.0128564 ], [ -0.0221205, -0.0421196, -0.00528777 ], [ 0.0246955, 0.0450112, 0.00324973 ], [ 0.00010005, 0.00228712, 0.00403613 ], [ -0.00190578, 0.00021947, 0.00255034 ], [ -0.00215599, 0.00336169, -0.00051251 ], [ 0.00246355, 0.00036127, -0.0036497 ], [ -0.00477587, -0.0045049, -0.00081657 ], [ 0.00535774, -0.00013898, -0.00719719 ], [ -0.00133903, 0.00109352, 0.00705523 ], [ -0.00247894, -0.00140888, -0.00123264 ], [ -0.00220672, 0.00096062, -0.0056352 ], [ 0.00272432, -0.00043223, 0.00455841 ], [ -0.0145573, -0.0500849, 0.0172111 ], [ 0.0181937, 0.0150089, -0.0188622 ], [ -0.00104245, 0.0347513, 0.00203276 ], [ -0.00499531, -0.0143345, -0.0133735 ], [ 0.00449169, 0.00415977, 0.00140265 ], [ 0.00431648, 0.00845701, 0.0209945 ], [ 0.00379448, 0.00566932, -0.00076693 ], [ -0.003604, -0.00159683, -0.00114857 ], [ -0.00214258, -0.00075668, 0.00429151 ], [ 0.00382633, 0.00924456, -0.00242794 ], [ -0.0137003, -0.00455976, -0.0159413 ], [ -0.00616656, -0.00076419, 0.00459512 ] ]
null
[]
null
null
null
-1,103.44551
null
0.012588
0.069917
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:02:04
5221464925993620190254423922654699573540695647505676505960557050782674748688891899620050671165509499615208284565096464175427750646308812313026633130773968
PO_5221464925993620190254423
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
4358424149553150677391972448016464296249312168265968771782388529957992983819894684016888913070904720317005393750719367524616399534077293812175556427671694
CO_4358424149553150677391972
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.42002, 0, 0 ], [ -0.000001, 24.42002, 0 ], [ -0.000001, -0.000001, 24.42002 ] ]
[ [ 23.6268, -4.59483, -29.0007 ], [ 22.1702, -4.88534, -30.2235 ], [ 24.7568, -5.74197, -29.3165 ], [ 47.1745, 46.0151, 0.258978 ], [ 48.1453, 47.7762, 0.349054 ], [ 47.5623, 45.1561, -1.34133 ], [ 11.2523, 2.47569, 15.5745 ], [ 12.6762, 3.0647, 16.7887 ], [ 10.6279, 0.921997, 16.4901 ], [ -4.00897, -10.7333, -0.99124 ], [ -3.80559, -11.2196, -2.86762 ], [ -3.62658, -8.77786, -1.03667 ], [ 5.39212, 33.4987, 18.9465 ], [ 6.63163, 34.1454, 20.1922 ], [ 6.60665, 33.4626, 17.659 ], [ -5.91539, 10.0487, 7.96447 ], [ -6.56979, 8.81561, 9.24042 ], [ -5.80875, 8.92701, 6.3136 ], [ 46.078, 24.4266, 13.3882 ], [ 47.9342, 24.9305, 13.045 ], [ 44.8501, 24.3494, 12.0495 ], [ -1.11083, -28.0054, 8.98222 ], [ -0.925859, -29.4353, 7.74349 ], [ -2.4106, -27.0969, 8.02941 ], [ 34.3958, -33.4328, 20.8242 ], [ 33.6639, -32.0056, 20.8723 ], [ 33.7905, -34.6412, 22.3435 ], [ 10.2728, -27.0633, -26.0763 ], [ 11.6528, -27.9444, -26.6743 ], [ 9.83737, -28.2955, -24.715 ], [ -9.47853, 2.82307, 7.56568 ], [ -10.4495, 3.49712, 6.0366 ], [ -10.9838, 2.56198, 9.03 ], [ -11.508, 28.365, 51.3271 ], [ -13.0548, 28.3836, 50.9493 ], [ -10.976, 27.1562, 50.2113 ], [ 15.7261, -29.8113, -14.9963 ], [ 15.6219, -31.1816, -15.9706 ], [ 15.7271, -30.6613, -13.3573 ], [ 29.0662, 14.0945, 38.1387 ], [ 28.1366, 12.6097, 37.4211 ], [ 30.4063, 13.316, 39.0754 ], [ 0.485525, 2.50464, 1.28824 ], [ 1.08974, 3.48239, 2.44297 ], [ 1.0865, 3.2317, -0.156894 ], [ -30.1033, 23.5699, 33.5218 ], [ -31.0095, 25.1709, 32.8039 ], [ -30.7829, 22.0378, 33.547 ], [ -33.5804, 11.7561, 23.6995 ], [ -33.8653, 10.9598, 22.1733 ], [ -32.1206, 12.7804, 23.7381 ], [ -19.8479, 64.7506, -21.2307 ], [ -19.1987, 63.9569, -19.6715 ], [ -20.9728, 63.3104, -21.7636 ], [ 68.307, 20.3419, 40.1881 ], [ 68.6691, 21.8429, 39.3946 ], [ 66.5229, 19.5999, 40.4568 ], [ 56.6237, -20.5843, 2.3761 ], [ 55.9855, -21.6943, 3.59382 ], [ 56.0292, -21.1807, 0.681414 ], [ 31.5025, 18.2912, -13.4093 ], [ 32.768, 17.1155, -14.4396 ], [ 30.8803, 17.1462, -12.293 ], [ -16.0071, 6.94055, 64.21 ], [ -14.9205, 7.97127, 63.098 ], [ -15.0896, 5.51432, 63.4905 ], [ 6.77848, 1.37519, -1.91039 ], [ 7.27506, 2.2206, -3.48592 ], [ 7.81654, -0.352273, -1.67829 ], [ 44.2174, 4.59546, 24.4347 ], [ 43.8352, 5.8505, 26.0729 ], [ 45.9145, 3.96713, 25.4307 ], [ -2.18187, 61.5669, 29.6044 ], [ -3.46723, 61.0619, 30.731 ], [ -2.38188, 63.3477, 29.1527 ], [ 10.2104, 37.6583, 9.7416 ], [ 8.39556, 37.2527, 8.84869 ], [ 11.7908, 38.0813, 8.83482 ], [ -18.4149, 19.8781, 19.8385 ], [ -19.3925, 18.4045, 20.0291 ], [ -17.541, 19.9969, 21.5396 ], [ 30.3635, 33.3449, 51.0198 ], [ 31.0905, 31.6603, 51.3057 ], [ 28.5913, 33.4776, 50.4781 ], [ 12.9734, 33.5442, 19.9051 ], [ 11.931, 34.2684, 18.6018 ], [ 12.8063, 31.7075, 19.3384 ], [ 2.5404, -24.5405, 19.4769 ], [ 1.73003, -26.0928, 19.471 ], [ 4.08158, -25.2852, 19.9888 ], [ -0.31674, 17.4384, 4.89942 ], [ 1.15247, 16.5145, 4.24406 ], [ -0.904932, 18.4333, 3.52715 ], [ 2.48573, 0.456215, 13.7844 ], [ 3.18076, -0.454094, 12.4113 ], [ 2.61311, -0.203522, 15.4182 ], [ -33.6775, 52.7225, -30.0348 ], [ -32.5275, 52.479, -31.3903 ], [ -33.1878, 51.6612, -28.4603 ], [ 6.55714, 50.569, -17.4862 ], [ 7.93513, 50.6897, -16.2967 ], [ 5.7392, 48.736, -17.1702 ], [ -35.0393, 39.2522, 2.59424 ], [ -35.0155, 37.8826, 1.48135 ], [ -36.4615, 40.2481, 2.48686 ], [ 20.9238, 37.5813, 13.2939 ], [ 21.883, 39.313, 13.6079 ], [ 21.3025, 36.7725, 11.6991 ], [ -18.9864, -12.467, 6.89847 ], [ -18.5595, -13.7278, 5.68166 ], [ -19.4289, -13.5651, 8.39691 ], [ -46.8447, 5.06646, 19.9624 ], [ -46.9509, 3.33633, 19.23 ], [ -45.2877, 6.33045, 19.1751 ], [ -22.4316, -14.5319, 35.6187 ], [ -22.5757, -16.0462, 36.9245 ], [ -23.7651, -13.2501, 35.0277 ], [ 15.0726, 14.4354, 31.7854 ], [ 16.0722, 12.7066, 31.8905 ], [ 14.2736, 14.4173, 29.9257 ], [ -20.1661, -2.39966, 33.8401 ], [ -18.9964, -3.81352, 34.0525 ], [ -22.0428, -2.99348, 33.2089 ], [ 40.8901, 6.61543, 36.028 ], [ 40.8875, 4.85252, 34.9253 ], [ 42.1486, 6.00871, 37.2121 ], [ -8.83983, -33.9226, -11.3433 ], [ -7.09261, -34.2785, -10.9964 ], [ -9.9696, -35.5719, -11.4458 ], [ 51.6955, -18.9033, -10.2703 ], [ 53.4974, -18.6684, -9.97878 ], [ 51.3295, -20.753, -10.4357 ], [ 11.3375, 0.994283, 10.5294 ], [ 11.5541, 1.40444, 12.2289 ], [ 10.7641, -0.77339, 9.88472 ], [ -34.1854, -3.978, 45.2568 ], [ -35.0587, -4.33484, 43.5897 ], [ -32.991, -4.9184, 46.3077 ], [ 9.37283, -12.2996, -7.81843 ], [ 9.63036, -11.0296, -6.47481 ], [ 11.1593, -12.206, -8.74705 ], [ 23.5251, 17.5911, 13.5703 ], [ 22.9032, 18.5569, 14.9413 ], [ 23.1925, 18.7694, 12.3966 ], [ 8.98979, 20.9706, -8.67018 ], [ 7.87868, 20.369, -7.24893 ], [ 8.22244, 20.6757, -10.5056 ], [ 26.9054, 53.5771, 29.9701 ], [ 28.1456, 52.5304, 31.0284 ], [ 25.5405, 54.1348, 30.8655 ], [ -7.81678, 7.54635, 3.0868 ], [ -8.49428, 8.90053, 2.03369 ], [ -9.61407, 6.65142, 2.7337 ], [ 13.48, -30.0078, 16.0344 ], [ 12.0376, -29.0182, 15.2229 ], [ 14.2458, -31.5796, 15.1611 ], [ 2.24769, 16.1474, 42.51 ], [ 1.77864, 14.5044, 43.3684 ], [ 2.78574, 15.6705, 40.9793 ], [ 42.0777, 42.7894, 0.317572 ], [ 42.9811, 44.1995, 0.792833 ], [ 41.3071, 42.1014, 1.67737 ], [ 20.971, 11.2802, -30.4006 ], [ 21.0064, 9.26723, -30.3175 ], [ 20.9283, 11.8047, -32.1546 ], [ -15.2392, 43.022, 2.95182 ], [ -16.7842, 41.9062, 2.8726 ], [ -14.9888, 43.6285, 4.8871 ], [ 11.0911, -27.5215, 31.9614 ], [ 12.6921, -28.6023, 32.1413 ], [ 11.3189, -26.5422, 30.4498 ], [ 1.52766, 36.2441, 1.46355 ], [ -0.148743, 36.1629, 2.29012 ], [ 1.37476, 36.489, -0.470006 ], [ -11.6495, -14.3556, 13.0254 ], [ -10.9498, -15.7933, 12.1038 ], [ -12.326, -13.0837, 11.8186 ], [ -5.11884, 4.31833, 15.652 ], [ -4.48864, 4.94822, 17.54 ], [ -4.08931, 3.1826, 14.8671 ], [ 25.5282, -12.2275, -4.04888 ], [ 23.9261, -12.7565, -4.61168 ], [ 26.9, -13.4059, -4.43079 ], [ 21.2516, 6.12769, 44.2248 ], [ 20.3551, 5.90984, 45.846 ], [ 23.2108, 6.00159, 44.4334 ], [ 16.249, 25.8542, 47.7792 ], [ 17.9846, 26.8194, 47.9375 ], [ 16.4189, 24.1521, 46.9905 ], [ -15.9328, 10.9266, 22.5701 ], [ -14.4531, 9.98228, 21.7522 ], [ -17.0253, 10.0052, 23.7301 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7162316344163564252926183150936302645067311746144559647809199102033279719127590566903385282332113756649641284802020740919224838775679401837893123115091989
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.124352, 0.0909381, 0.0014647 ], [ 0.0303345, 0.0126921, 0.0289235 ], [ 0.0915969, -0.100784, -0.0336433 ], [ 0.030045, 0.0482971, 0.006821 ], [ -0.0333732, -0.0657379, -0.0064749 ], [ 0.00003132, 0.0165424, 0.00601754 ], [ 0.0193596, -0.0249927, 0.0472205 ], [ -0.025717, -0.0112604, -0.0223432 ], [ 0.00938129, 0.0297093, -0.0251933 ], [ 0.0188144, 0.0554017, -0.0524342 ], [ -0.00718428, 0.00820682, 0.0463167 ], [ -0.0186106, -0.0681119, 0.00352835 ], [ -0.00318045, 0.00546324, 0.0327789 ], [ -0.019489, 0.00110269, 0.00936426 ], [ 0.00890924, -0.00850914, -0.040367 ], [ -0.00451246, -0.0513275, -0.0412159 ], [ 0.00654596, 0.0144503, -0.0103081 ], [ -0.0116825, 0.0377358, 0.0529137 ], [ 0.0378437, 0.0163804, 0.0233021 ], [ -0.0523843, -0.0197637, -0.00221882 ], [ 0.0147008, 0.00167897, -0.0226925 ], [ -0.00396804, -0.025321, -0.0431267 ], [ 0.00674717, 0.0127595, 0.0214526 ], [ 0.00705776, 0.00856191, 0.0199345 ], [ 0.0613068, -0.18748, 0.043859 ], [ -0.0757132, 0.143934, 0.00690796 ], [ 0.0156387, 0.0403745, -0.0577326 ], [ -0.0669238, -0.0111896, 0.0550338 ], [ 0.0610134, -0.0125392, -0.0336748 ], [ 0.000544, 0.0255012, -0.00433418 ], [ -0.064629, 0.0152618, 0.0201706 ], [ 0.0279354, -0.0170121, 0.0330308 ], [ 0.0444067, -0.0080665, -0.054737 ], [ 0.152859, 0.0274143, 0.0671031 ], [ -0.194731, 0.0155021, -0.026938 ], [ 0.0436912, -0.040609, -0.0362367 ], [ 0.00147644, 0.0717341, 0.0637407 ], [ 0.00122689, -0.0831654, -0.0619179 ], [ -0.00247882, 0.0101376, -0.00628578 ], [ -0.013287, -0.0223072, -0.0121705 ], [ 0.0113623, 0.0213852, 0.00689341 ], [ 0.00890407, -0.00174145, 0.00423189 ], [ -0.0780907, -0.0948103, -0.0654308 ], [ 0.0586677, 0.0778776, 0.119925 ], [ 0.0205951, 0.0166738, -0.0593544 ], [ 0.0476369, 0.146366, -0.0124542 ], [ 0.00446832, -0.0659626, 0.0145893 ], [ -0.0646677, -0.0789484, -0.00600464 ], [ -0.0128864, 0.00102838, 0.049613 ], [ -0.00385514, -0.0170261, -0.041513 ], [ 0.0257718, 0.00739375, -0.011606 ], [ -0.00919661, -0.0354561, 0.0189468 ], [ -0.00687626, 0.00972847, -0.0120803 ], [ 0.0163804, 0.0108211, -0.00868529 ], [ -0.0386249, -0.0927068, 0.0513233 ], [ -0.00672232, 0.0491917, -0.0241346 ], [ 0.0472645, 0.0451018, -0.0163904 ], [ 0.00561789, 0.0255185, -0.0462241 ], [ -0.0116158, -0.0175492, 0.0257756 ], [ 0.00700464, -0.00075416, 0.0207386 ], [ 0.0814595, -0.00332913, -0.079664 ], [ -0.0402193, 0.0431343, 0.0377979 ], [ -0.0359706, -0.0482892, 0.0459486 ], [ 0.0371381, -0.00027761, -0.0468205 ], [ -0.0194278, 0.0250533, 0.0189968 ], [ -0.016378, -0.0264919, 0.0263994 ], [ 0.0304185, -0.0442633, -0.00648181 ], [ -0.00128361, -0.0174172, 0.0185162 ], [ -0.0209056, 0.0651765, -0.0181312 ], [ 0.0705694, 0.033321, 0.11855 ], [ -0.0189175, -0.0379425, -0.0703601 ], [ -0.0481373, 0.00405791, -0.0533211 ], [ 0.0148216, 0.00931003, -0.0185326 ], [ -0.0152398, -0.00205309, 0.0102933 ], [ 0.00070379, -0.0144061, 0.0121928 ], [ -0.0492875, -0.00302281, -0.00728346 ], [ 0.0774355, 0.0135784, 0.0118367 ], [ -0.0221123, -0.0026121, -0.0147091 ], [ 0.0303377, 0.0173699, 0.0501131 ], [ -0.0225663, -0.0244544, -0.0114167 ], [ -0.0137614, 0.00639516, -0.0429119 ], [ 0.00472766, 0.00984509, -0.00473126 ], [ -0.0221218, -0.0003241, -0.00535646 ], [ 0.0145919, -0.0123485, 0.0146978 ], [ -0.0230074, -0.051853, -0.0212014 ], [ 0.00045787, 0.0121123, -0.0040363 ], [ 0.0192581, 0.0365626, 0.0211431 ], [ 0.00961241, 0.0165328, -0.0106269 ], [ -0.0494406, -0.031856, -0.00568206 ], [ 0.0294328, 0.0134754, 0.00865277 ], [ 0.0038179, -0.0126312, 0.00021082 ], [ -0.00682268, 0.0155833, 0.00931783 ], [ -0.00039111, 0.013623, -0.013498 ], [ -0.0246583, 0.0390154, -0.0158519 ], [ 0.0151252, -0.023106, -0.00930533 ], [ 0.00933647, -0.0204798, 0.0232954 ], [ -0.0186146, -0.01599, 0.0433497 ], [ 0.0232174, -0.00350358, -0.00933039 ], [ -0.0111059, 0.0221963, -0.0340822 ], [ -0.0254379, -0.0599114, 0.00689232 ], [ -0.0036723, 0.00025791, 0.00040222 ], [ 0.0238613, 0.0563678, 0.00224664 ], [ 0.0352685, 0.018102, 0.0471146 ], [ -0.00592534, -0.0278768, -0.0334676 ], [ -0.0423978, 0.023115, -0.0118852 ], [ 0.0110302, 0.0320237, 0.0164848 ], [ -0.0140547, -0.0416942, -0.0265476 ], [ -0.0007203, 0.0136756, 0.00888307 ], [ 0.00228261, -0.0197376, 0.0517828 ], [ 0.00197881, -0.00629804, -0.0205491 ], [ -0.00394372, 0.0258472, -0.0258739 ], [ 0.039896, 0.0328794, -0.0224774 ], [ 0.0152121, 0.0283642, 0.00746807 ], [ -0.0605912, -0.0523238, 0.0274409 ], [ -0.00507444, 0.00818661, 0.0038054 ], [ -0.0150626, 0.041169, -0.0360711 ], [ 0.0277723, -0.0549928, 0.0312793 ], [ -0.00520982, -0.0605518, -0.0394445 ], [ -0.0249742, 0.0534387, -0.00153698 ], [ 0.0300634, -0.00086598, 0.0418553 ], [ -0.0638529, -0.00143078, -0.0298588 ], [ -0.0144493, -0.00475758, 0.00191099 ], [ 0.0671639, 0.0165662, 0.0271737 ], [ 0.0094867, -0.0843574, -0.0527726 ], [ -0.0130322, 0.0732393, 0.0277323 ], [ 0.00100435, 0.0109428, 0.0212242 ], [ -0.0493312, -0.0314437, 0.00271594 ], [ 0.00322906, -0.0185618, -0.00230258 ], [ 0.0570081, 0.0492125, 0.0077751 ], [ 0.00101755, -0.00326776, -0.00310458 ], [ -0.010456, -0.00564215, -0.00215054 ], [ 0.0130221, 0.0243702, 0.00003546 ], [ -0.02094, -0.025535, -0.0668945 ], [ -0.00536346, -0.00917123, 0.0449864 ], [ 0.0270081, 0.0411661, 0.0285713 ], [ -0.0197635, 0.0288659, -0.0026246 ], [ 0.0420369, -0.0234877, 0.024963 ], [ -0.0142563, -0.0142018, -0.0241553 ], [ 0.0757153, 0.0194364, -0.0199668 ], [ -0.0084149, -0.00362851, -0.00416163 ], [ -0.069795, -0.0076677, 0.0289968 ], [ 0.0171662, -0.0524036, 0.0494791 ], [ -0.00566387, -0.00174499, 0.0238181 ], [ -0.0132998, 0.0500259, -0.0776036 ], [ -0.0303592, -0.00155265, -0.049829 ], [ 0.0102165, 0.00499222, -0.0292164 ], [ 0.0173452, 0.00330297, 0.072097 ], [ 0.0650993, -0.0358618, -0.0155152 ], [ -0.0298314, 0.0262205, -0.0206841 ], [ -0.0348192, 0.0141762, 0.037858 ], [ -0.0791359, -0.00938903, -0.0230978 ], [ 0.0294408, 0.0163321, 0.00023135 ], [ 0.0621173, -0.00570218, 0.0244956 ], [ 0.0100252, -0.0088758, -0.0186298 ], [ 0.0257766, -0.034951, 0.013924 ], [ -0.0321741, 0.0389046, 0.00920414 ], [ -0.0253472, 0.0135533, 0.0865626 ], [ 0.00501575, 0.0210705, -0.00540024 ], [ 0.0278199, -0.0179095, -0.082636 ], [ 0.011407, -0.00212275, -0.0705378 ], [ 0.0261344, 0.036986, 0.015362 ], [ -0.0333497, -0.0296446, 0.0536155 ], [ 0.00247495, -0.0570085, 0.00631709 ], [ -0.00618492, 0.0580299, -0.00129636 ], [ -0.00037663, -0.00486983, -0.00265857 ], [ -0.00733205, 0.00055581, 0.0618272 ], [ 0.0224322, 0.0224314, 0.0048204 ], [ -0.014677, -0.0233671, -0.0715494 ], [ 0.0239149, -0.0338862, -0.00650469 ], [ -0.0294299, 0.0302853, 0.00706771 ], [ 0.00463562, 0.00391635, 0.00151273 ], [ -0.00540503, 0.00629546, -0.0377772 ], [ 0.0147206, 0.0026658, -0.0134545 ], [ -0.010332, -0.00513727, 0.0485603 ], [ -0.00685612, 0.0126364, -0.0105461 ], [ 0.00688448, 0.0124565, 0.00521063 ], [ -0.00899061, -0.026707, 0.00073633 ], [ -0.0388165, 0.0670315, 0.0669852 ], [ 0.00007521, -0.0205682, -0.0596439 ], [ 0.0426284, -0.0461476, -0.0142419 ], [ 0.0479239, -0.00140506, 0.0319807 ], [ -0.0295645, -0.0173463, -0.0181023 ], [ -0.0131625, 0.00028937, -0.00772736 ], [ 0.0276579, 0.00889304, 0.00414221 ], [ 0.017276, -0.00063028, -0.00504199 ], [ -0.0363086, -0.00593092, -0.00222395 ], [ 0.0309424, -0.00736398, -0.0207737 ], [ -0.0426994, -0.0274057, 0.00574509 ], [ 0.00099414, 0.0269123, 0.0144303 ], [ 0.02705, -0.00757162, -0.0308242 ], [ -0.029861, 0.0123875, 0.0317018 ], [ 0.0150023, -0.00762536, 0.0128112 ] ]
null
[]
null
null
null
-1,103.46721
null
0.053536
0.202067
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:25:28
172746157389981620644078426408910583561943998659918826846592281881110244898199936983245389494828640579146355058431019049545795292072965062053541464815430
PO_1727461573899816206440784
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
4368500922320080394043040939386963800481346900959807569907810546463721599730391398984791360721345182387989202405948585598765858257148323193081220117253774
CO_4368500922320080394043040
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.12609, 0, 0 ], [ -0.000001, 24.12609, 0 ], [ -0.000001, -0.000001, 24.12609 ] ]
[ [ 23.197, -3.74091, -29.4454 ], [ 21.7315, -4.02369, -30.3576 ], [ 24.2211, -5.4484, -29.1691 ], [ 49.7258, 45.5082, 4.59292 ], [ 50.4125, 44.7216, 6.16879 ], [ 50.1643, 44.8091, 3.05678 ], [ 10.1919, 2.81815, 11.5545 ], [ 10.783, 4.11903, 12.4225 ], [ 10.1917, 1.22388, 12.3645 ], [ -5.77601, -9.28891, 0.889938 ], [ -4.69851, -8.90525, -0.552774 ], [ -6.71001, -7.62556, 1.50593 ], [ 7.97629, 29.8041, 18.5829 ], [ 8.66739, 31.3137, 19.1964 ], [ 9.5669, 29.4088, 17.3442 ], [ -3.31857, 12.0915, 11.6942 ], [ -4.36084, 11.316, 10.3031 ], [ -1.82183, 12.2268, 10.4005 ], [ 44.7986, 24.7553, 11.7314 ], [ 46.3718, 25.4207, 12.4491 ], [ 45.026, 24.5562, 10.0711 ], [ 1.0043, -28.4227, 10.5902 ], [ 0.577218, -30.2408, 10.7256 ], [ -0.159723, -27.4846, 9.24536 ], [ 30.5955, -34.4939, 17.7041 ], [ 31.1653, -32.6214, 17.4607 ], [ 31.6281, -35.105, 18.995 ], [ 8.35051, -27.9621, -26.8007 ], [ 9.79953, -27.303, -25.8318 ], [ 7.25269, -28.8035, -25.289 ], [ -10.2393, 3.72694, 7.46326 ], [ -11.4033, 3.78713, 8.76801 ], [ -11.2827, 3.25037, 6.14979 ], [ -13.0018, 28.7128, 50.533 ], [ -14.3198, 26.9802, 50.7028 ], [ -11.9439, 27.999, 49.2103 ], [ 15.4706, -28.4933, -12.5847 ], [ 15.45, -30.116, -13.4946 ], [ 13.8706, -28.0471, -12.132 ], [ 25.5022, 14.6961, 34.9835 ], [ 26.8394, 15.188, 33.581 ], [ 26.6617, 14.2029, 36.2203 ], [ 0.493257, 3.03802, 0.064225 ], [ 1.10487, 3.29512, 1.59909 ], [ 0.658659, 1.41362, -0.017605 ], [ -26.2152, 22.417, 31.4768 ], [ -25.4754, 22.1314, 29.1253 ], [ -27.9914, 21.9031, 31.5926 ], [ -32.7959, 10.8321, 25.3683 ], [ -34.1639, 11.1668, 24.3238 ], [ -31.6689, 12.2442, 25.1114 ], [ -15.6431, 61.9841, -19.2368 ], [ -15.7331, 61.7843, -17.4673 ], [ -15.9376, 60.1899, -19.6776 ], [ 67.6471, 20.9467, 39.077 ], [ 68.1247, 22.0929, 37.6261 ], [ 66.0812, 20.8249, 38.6534 ], [ 55.5942, -23.2979, 2.08863 ], [ 54.2239, -22.6042, 3.32286 ], [ 54.7711, -23.0477, 0.412798 ], [ 30.0834, 18.9998, -15.0306 ], [ 30.8038, 17.6736, -13.8172 ], [ 28.4219, 19.3608, -14.2124 ], [ -11.5539, 7.74083, 58.9165 ], [ -13.1415, 8.02785, 57.7836 ], [ -9.96795, 7.95937, 57.7208 ], [ 5.95862, 0.945319, -2.74025 ], [ 6.41991, -0.756332, -2.71407 ], [ 7.28369, 1.79457, -3.72932 ], [ 43.9297, 5.24253, 23.5393 ], [ 43.3641, 5.2002, 25.1029 ], [ 45.7784, 4.4963, 23.8893 ], [ -3.26434, 61.1109, 29.5238 ], [ -4.40024, 61.5157, 27.9045 ], [ -1.68272, 61.726, 29.3478 ], [ 8.4301, 38.1853, 10.2848 ], [ 7.39463, 36.5773, 11.1687 ], [ 10.2232, 37.8746, 10.9776 ], [ -17.2396, 19.7833, 16.3247 ], [ -18.7524, 20.5813, 15.8692 ], [ -16.629, 20.2938, 17.9507 ], [ 32.9154, 32.8202, 50.0669 ], [ 33.5812, 31.1948, 50.3817 ], [ 31.2109, 33.4495, 50.634 ], [ 14.0605, 34.4082, 19.3328 ], [ 14.1968, 36.6563, 18.4621 ], [ 14.3514, 33.2602, 17.9832 ], [ 1.66702, -27.1012, 23.9471 ], [ 0.568332, -27.2982, 22.5023 ], [ 2.72328, -28.707, 23.5454 ], [ 1.67273, 14.2167, 5.28175 ], [ 2.10864, 12.6471, 4.72838 ], [ 2.52364, 15.2688, 3.91671 ], [ 1.7475, 2.70018, 14.1052 ], [ 1.78534, 0.898119, 14.4252 ], [ 1.71148, 3.74805, 15.7384 ], [ -34.859, 53.9479, -31.9156 ], [ -33.7904, 53.9698, -33.3318 ], [ -34.2465, 53.0846, -30.3603 ], [ 2.60079, 50.6827, -19.0401 ], [ 3.94191, 50.8635, -17.4762 ], [ 2.41062, 48.8085, -19.157 ], [ -34.4485, 38.5091, 4.47099 ], [ -33.8475, 36.792, 3.48841 ], [ -36.3869, 38.1714, 4.32431 ], [ 19.8881, 31.7505, 14.8633 ], [ 19.6145, 32.4623, 16.3611 ], [ 20.7018, 33.1143, 13.8897 ], [ -15.4143, -17.2075, 7.18666 ], [ -14.6573, -16.5014, 5.75741 ], [ -17.5135, -16.6738, 7.22663 ], [ -45.3289, 6.09689, 19.2732 ], [ -45.544, 5.09799, 20.6039 ], [ -43.5473, 6.35741, 18.9602 ], [ -20.9919, -16.4783, 33.3005 ], [ -20.8342, -18.155, 33.7118 ], [ -22.9184, -16.4548, 32.0348 ], [ 16.4602, 15.3851, 32.7601 ], [ 18.0014, 15.0576, 31.9109 ], [ 15.3983, 15.2415, 31.2431 ], [ -22.0922, -2.02572, 39.0822 ], [ -23.2153, -2.41911, 40.631 ], [ -22.6995, -2.77629, 37.246 ], [ 42.156, 8.59626, 33.3286 ], [ 42.4376, 8.05881, 31.4239 ], [ 42.0956, 7.0339, 34.4195 ], [ -10.2903, -33.6558, -7.50192 ], [ -8.30203, -33.3096, -7.75699 ], [ -10.7036, -34.4806, -9.45614 ], [ 53.1118, -21.6554, -14.1042 ], [ 54.8641, -21.3975, -13.3638 ], [ 52.2717, -21.2487, -12.4443 ], [ 16.5823, -1.45425, 7.41799 ], [ 16.0204, 0.250716, 7.95729 ], [ 16.0594, -2.23603, 9.04961 ], [ -35.3057, -1.80479, 47.2587 ], [ -34.2576, -2.48486, 45.9878 ], [ -34.6055, -2.79082, 48.7937 ], [ 5.40122, -13.5886, -11.3592 ], [ 5.75384, -13.9039, -9.90639 ], [ 4.53425, -14.6074, -12.4539 ], [ 19.4052, 15.6802, 15.9057 ], [ 19.6223, 17.3564, 15.0184 ], [ 20.1411, 14.4682, 14.4476 ], [ 10.245, 21.0657, -11.5599 ], [ 9.28837, 20.5538, -10.0476 ], [ 9.46841, 20.257, -13.2013 ], [ 23.2017, 56.4383, 29.6104 ], [ 21.961, 57.9771, 30.0301 ], [ 22.2452, 55.0113, 29.3078 ], [ -6.88449, 6.47449, 4.20219 ], [ -7.5445, 8.02122, 3.46108 ], [ -8.03248, 5.95234, 5.31107 ], [ 13.5908, -27.7358, 18.4159 ], [ 11.8223, -28.0151, 18.6736 ], [ 14.1395, -29.3214, 17.7202 ], [ 2.3535, 16.2932, 44.2142 ], [ 0.743635, 15.2722, 44.3245 ], [ 3.57399, 15.1807, 43.3068 ], [ 39.6206, 43.9655, 3.1692 ], [ 40.0709, 44.8757, 4.61759 ], [ 38.3731, 42.5771, 3.49438 ], [ 21.3606, 14.3081, -27.2578 ], [ 21.7537, 12.4103, -27.3132 ], [ 20.6193, 14.5743, -28.8969 ], [ -17.8099, 42.053, 1.59922 ], [ -17.7379, 40.0515, 2.05011 ], [ -16.8222, 42.9302, 2.89661 ], [ 9.48525, -27.1425, 29.3893 ], [ 8.04706, -27.0913, 30.3753 ], [ 9.26541, -25.3046, 28.8639 ], [ 3.8645, 34.1686, 3.53204 ], [ 2.55864, 33.0778, 4.10421 ], [ 3.28416, 33.932, 1.83284 ], [ -10.6134, -11.0932, 12.0259 ], [ -10.8463, -13.5204, 11.9325 ], [ -9.52662, -10.8779, 10.5709 ], [ -7.21916, 4.53227, 12.8554 ], [ -6.37142, 5.39975, 14.3094 ], [ -6.22055, 2.98832, 12.6393 ], [ 26.6645, -14.131, -1.64302 ], [ 27.0892, -12.4154, -2.24175 ], [ 26.608, -14.9622, -3.23537 ], [ 19.4996, 8.95167, 44.3031 ], [ 19.7173, 7.63783, 45.8344 ], [ 17.9815, 9.85955, 44.0872 ], [ 14.6806, 27.495, 45.9291 ], [ 16.2924, 28.084, 46.1035 ], [ 14.4748, 25.8534, 46.1952 ], [ -14.9799, 10.3533, 21.0585 ], [ -13.2232, 10.3287, 20.338 ], [ -15.0494, 9.70739, 22.9007 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
2375630342731603392216349537531610203100485645090368748441134806619113002608672742547211184569899481010992694591784918402626472844923282017649333378814025
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.0741613, -0.0401233, 0.0410325 ], [ -0.0365642, -0.0101247, -0.0227271 ], [ -0.0324806, 0.0517292, -0.0160934 ], [ -0.00501696, 0.017463, 0.0710984 ], [ -0.0106901, 0.00581024, -0.0369693 ], [ 0.0173249, -0.0238893, -0.0417184 ], [ -0.0483658, -0.0628549, -0.0747893 ], [ 0.0383857, 0.0670556, 0.0619555 ], [ 0.00928017, -0.0109259, 0.0145482 ], [ -0.0323542, 0.0586709, 0.0321747 ], [ 0.00019407, -0.00381102, -0.00116523 ], [ 0.0339332, -0.0529828, -0.0217545 ], [ 0.0640052, -0.0420835, -0.0666821 ], [ 0.00435656, 0.0364228, 0.0265189 ], [ -0.061548, 0.00787908, 0.0405135 ], [ 0.0397914, -0.00963912, -0.0813567 ], [ -0.00935352, 0.00309456, 0.0364675 ], [ -0.0290249, 0.00974283, 0.0585702 ], [ -0.00413343, 0.018222, 0.100235 ], [ -0.0113312, -0.00152768, -0.00674194 ], [ 0.018086, -0.0106825, -0.0895701 ], [ -0.0248124, 0.0138387, -0.0323432 ], [ -0.00107826, 0.0162392, 0.00038836 ], [ 0.0129632, -0.0211191, 0.0301368 ], [ -0.011119, 0.0772994, -0.0308663 ], [ -0.0159588, -0.0561601, 0.00205515 ], [ 0.0239411, -0.0202849, 0.0290562 ], [ -0.0303431, -0.0204937, 0.0613804 ], [ -0.00291316, -0.00053087, -0.010631 ], [ 0.0380509, 0.0178452, -0.0510517 ], [ 0.0478753, 0.00230702, -0.00391607 ], [ -0.0227718, 0.00297367, 0.0422928 ], [ -0.020917, -0.00967701, -0.0434927 ], [ -0.0378913, -0.0918929, 0.008296 ], [ 0.033644, 0.0653624, -0.0086603 ], [ 0.00265187, 0.0160879, -0.00026481 ], [ 0.0601111, -0.0221137, -0.0243146 ], [ 0.0016662, 0.0129247, 0.00857686 ], [ -0.0668265, 0.0113311, 0.0187199 ], [ 0.0400896, 0.0294899, -0.07091 ], [ -0.0503485, -0.0209248, 0.035689 ], [ 0.0148287, -0.0151088, 0.0313952 ], [ -0.04901, 0.112012, -0.0723657 ], [ 0.0408796, 0.0314355, 0.0982053 ], [ 0.00969459, -0.139521, -0.0248701 ], [ 0.00583039, -0.0145166, -0.0729639 ], [ -0.0107256, 0.00287384, 0.0978746 ], [ 0.00875777, 0.00586537, -0.00694646 ], [ 0.0165735, -0.01396, 0.0347744 ], [ -0.02877, -0.00309912, -0.0290848 ], [ 0.0114584, 0.00737494, -0.0106535 ], [ -0.0024061, -0.0384437, -0.0345507 ], [ -0.00136338, 0.0164736, 0.0409953 ], [ 0.00639295, 0.0263166, -0.00578779 ], [ 0.140158, 0.0286427, 0.00446424 ], [ 0.0107697, -0.0123096, 0.0262609 ], [ -0.148533, -0.0213477, -0.0263337 ], [ -0.0438696, 0.0294677, 0.0381995 ], [ 0.0356488, -0.0172906, -0.036466 ], [ 0.0118309, -0.00073431, 0.00253111 ], [ -0.00596702, -0.0315414, 0.0449595 ], [ -0.0118427, 0.0240698, -0.0369879 ], [ 0.0192354, 0.00441199, -0.0119357 ], [ 0.0180873, 0.0437895, -0.0491997 ], [ 0.0366579, -0.0129342, 0.0229011 ], [ -0.0497629, -0.0114197, 0.0369098 ], [ 0.00310607, 0.0460095, -0.0104307 ], [ 0.0112829, -0.038064, -0.00511788 ], [ -0.0172318, -0.0036666, 0.011328 ], [ 0.103041, -0.0277308, -0.0788674 ], [ -0.0525048, 0.00573471, 0.103852 ], [ -0.0489774, 0.01788, -0.0251436 ], [ -0.120812, -0.0293218, -0.0293539 ], [ 0.0484241, -0.00634617, 0.0471174 ], [ 0.070152, 0.0391058, -0.0168328 ], [ 0.00419543, -0.0682529, 0.0419727 ], [ 0.0304243, 0.057957, -0.0251352 ], [ -0.0376759, 0.0104792, -0.0161745 ], [ 0.0375426, -0.0266854, -0.00257663 ], [ -0.0318823, 0.0205178, -0.00168521 ], [ -0.0100022, 0.00418099, 0.00981425 ], [ -0.0363336, 0.0835847, -0.00430028 ], [ 0.00070573, -0.0399739, 0.00486113 ], [ 0.0294749, -0.0391509, -0.00679802 ], [ 0.00694526, 0.0762945, 0.00099585 ], [ -0.0155198, -0.0590763, -0.00295479 ], [ -0.00439992, -0.00512145, -0.0122885 ], [ 0.0310531, -0.0628595, -0.0299201 ], [ -0.0107588, 0.012123, 0.00049366 ], [ -0.0200541, 0.0470534, 0.0167676 ], [ 0.00369088, 0.0933606, -0.0203214 ], [ 0.0243146, -0.0648999, -0.015466 ], [ -0.0239108, -0.0194365, 0.0382571 ], [ -0.00701882, 0.0594667, 0.0245735 ], [ 0.00703489, -0.0153951, 0.0187161 ], [ 0.00261578, -0.0341055, -0.0412357 ], [ -0.0346201, 0.00106373, 0.0533729 ], [ 0.0187296, -0.0175953, -0.014273 ], [ 0.00154292, 0.00946477, -0.0322362 ], [ 0.0584271, -0.0188717, 0.0482654 ], [ -0.0551013, -0.00414029, -0.0454544 ], [ -0.00350807, 0.0256415, 0.00370303 ], [ -0.0382401, -0.0636072, -0.041324 ], [ -0.0113853, 0.0537212, 0.0290946 ], [ 0.043248, 0.0182787, 0.0133671 ], [ 0.0297659, -0.00949985, -0.0826185 ], [ -0.0105375, 0.0336458, 0.0948231 ], [ -0.0107612, -0.0153524, 0.0012021 ], [ -0.0974927, 0.0112315, 0.0368588 ], [ 0.00310908, 0.0122855, -0.0279589 ], [ 0.0904889, -0.0198245, -0.00226972 ], [ 0.00044304, 0.0631968, -0.084444 ], [ -0.00641204, -0.0590403, 0.0743139 ], [ 0.00160485, -0.0132139, 0.00104446 ], [ -0.0780932, 0.0550312, -0.0696979 ], [ 0.00535159, -0.0552815, 0.0127468 ], [ 0.0727738, 0.00216187, 0.0451464 ], [ -0.0126779, 0.00251052, -0.0147336 ], [ 0.0260838, -0.00393845, 0.00673117 ], [ -0.0138438, -0.00044404, 0.00501151 ], [ -0.0223016, -0.0232711, -0.0200566 ], [ 0.0150661, -0.00136918, -0.0414161 ], [ 0.00996097, 0.0094257, 0.0632976 ], [ 0.00124296, -0.0342924, -0.0479816 ], [ -0.011858, 0.00847721, 0.0641188 ], [ 0.00279195, 0.0189984, -0.0166232 ], [ 0.0650376, -0.0162556, -0.0378794 ], [ -0.0614502, -0.00706999, 0.00442897 ], [ 0.0200897, 0.0255819, 0.0470115 ], [ 0.035493, 0.0196082, 0.0482721 ], [ -0.0192178, -0.00753827, -0.0326363 ], [ -0.0143155, -0.0133191, -0.0212107 ], [ -0.0147997, 0.0234835, 0.0404848 ], [ 0.00836704, -0.00875749, -0.0267665 ], [ 0.00867468, -0.0169758, -0.0155967 ], [ 0.00927968, -0.0199684, 0.0604343 ], [ 0.0082995, -0.00784101, -0.0278414 ], [ -0.0158266, 0.0312232, -0.0265686 ], [ -0.0189722, 0.120337, -0.22632 ], [ 0.0516042, -0.0681753, 0.248309 ], [ -0.0330024, -0.0483844, -0.0237343 ], [ 0.0308678, -0.0190989, -0.0699005 ], [ -0.00610174, -0.0199347, 0.0216753 ], [ -0.0286912, 0.0340439, 0.0477911 ], [ -0.0120634, -0.0183086, -0.0506619 ], [ -0.00411564, -0.00319621, -0.018085 ], [ 0.0176398, 0.0290889, 0.0637587 ], [ -0.00001351, 0.0739388, 0.030467 ], [ 0.0322907, -0.0400659, -0.021243 ], [ -0.0265541, -0.0330429, -0.0065672 ], [ 0.0700622, 0.0466125, -0.0592501 ], [ -0.00023038, -0.00786525, -0.0052777 ], [ -0.0706332, -0.0391119, 0.0614924 ], [ 0.0016637, -0.00515027, -0.00505471 ], [ -0.0023689, 0.00031218, 0.00091069 ], [ 0.00036319, -0.00070436, -0.00176726 ], [ -0.0240302, -0.0328804, -0.00347003 ], [ 0.0268465, 0.0178118, 0.00291645 ], [ -0.00796981, 0.015288, 0.00514132 ], [ -0.0278471, -0.0510937, -0.0486922 ], [ -0.00178617, 0.0156557, 0.0354307 ], [ 0.0247897, 0.0288893, 0.00913533 ], [ 0.0237704, -0.0466819, -0.00502081 ], [ -0.0175978, 0.0384369, 0.00576888 ], [ -0.0050319, 0.00695619, -0.0084031 ], [ -0.00509021, -0.0696153, 0.0201006 ], [ 0.00843082, 0.0837108, -0.0126404 ], [ -0.00119237, -0.0093228, -0.00360518 ], [ 0.0177576, 0.0558064, -0.0322568 ], [ -0.0368568, -0.0212314, 0.0399113 ], [ 0.0198628, -0.0442964, -0.00550339 ], [ -0.00362141, -0.00562515, -0.00890904 ], [ -0.00785886, -0.0156225, 0.0323642 ], [ 0.0102645, 0.01236, -0.0331835 ], [ -0.0267531, -0.102073, -0.00312255 ], [ -0.00212238, 0.0681083, -0.00393227 ], [ 0.0112192, 0.0126667, 0.00471372 ], [ 0.0122672, -0.00713382, 0.00786118 ], [ 0.0017618, -0.00780047, -0.0313104 ], [ -0.00703446, 0.0101759, -0.00002461 ], [ 0.00438729, 0.051435, 0.00170234 ], [ -0.00319435, -0.0187, 0.017651 ], [ -0.00219718, -0.0291913, -0.0109508 ], [ 0.0484606, -0.03097, 0.0231167 ], [ -0.0238487, 0.0399442, -0.0426177 ], [ -0.0276434, -0.00238881, 0.018404 ], [ -0.0534029, 0.0877654, -0.0283694 ], [ 0.0545599, 0.00826235, 0.00958858 ], [ -0.00148022, -0.09525, 0.016944 ], [ 0.0063193, -0.00899013, 0.0191169 ], [ -0.0112052, -0.00264403, 0.0178454 ], [ 0.00996254, 0.0120587, -0.0410546 ] ]
null
[]
null
null
null
-1,103.37489
null
0.058053
0.262618
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:19:14
133155041232988791984030826701119610233152305145456902065728252751493759058096238245811956881445140103789965530117751171970214913672324275356431602632082
PO_1331550412329887919840308
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
438033054328395628070982686392785923607603613449030802232809069106739257448549718267956989601886720719971118159830916516702082510757670709712180510520613
CO_4380330543283956280709826
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 25.59237, 0, 0 ], [ -0.000001, 25.59237, 0 ], [ -0.000001, -0.000001, 25.59237 ] ]
[ [ 2.1184, 17.04, 23.597 ], [ 1.63268, 18.5158, 22.659 ], [ 0.634413, 16.771, 24.584 ], [ 13.0537, 16.3503, 24.3174 ], [ 12.1972, 17.0915, 22.8766 ], [ 11.8792, 15.1513, 24.9553 ], [ 10.1957, 20.3975, 3.811 ], [ 8.91837, 20.4195, 2.5358 ], [ 10.1892, 18.6909, 4.47891 ], [ 5.55005, 13.0119, 5.71382 ], [ 5.21956, 11.7358, 4.44503 ], [ 4.54081, 12.4375, 7.10967 ], [ 5.73693, 18.7989, 13.1442 ], [ 7.47883, 18.4866, 12.7402 ], [ 5.20318, 17.1175, 13.5593 ], [ 12.8381, 5.27131, 6.56863 ], [ 12.1783, 5.69625, 4.93845 ], [ 14.5849, 5.73714, 6.46792 ], [ 16.3487, 3.26448, 22.4861 ], [ 16.3086, 1.59977, 23.193 ], [ 15.546, 3.07772, 20.8454 ], [ 8.20522, 3.13185, 21.7086 ], [ 9.78661, 3.77064, 21.0982 ], [ 7.003, 4.12948, 20.797 ], [ 11.2986, 19.4445, 14.2044 ], [ 11.5115, 19.8695, 12.4085 ], [ 12.7985, 19.8196, 14.9833 ], [ 1.44747, 10.0902, 8.12675 ], [ 1.99904, 8.45717, 8.67156 ], [ 0.442195, 10.8166, 9.47523 ], [ 18.9965, 10.9745, 15.7652 ], [ 18.8712, 12.7898, 15.7725 ], [ 17.351, 10.318, 15.3724 ], [ 12.8565, 8.57535, 18.2792 ], [ 13.6997, 9.98283, 17.5233 ], [ 13.5644, 7.16166, 17.3711 ], [ 11.2149, 21.1132, 9.55636 ], [ 11.2547, 20.2901, 7.96696 ], [ 12.3584, 22.5018, 9.4692 ], [ 11.2526, 12.5875, 10.6048 ], [ 9.80451, 11.5896, 10.1036 ], [ 12.0464, 13.2042, 9.08902 ], [ 14.4668, 8.82448, 12.6073 ], [ 13.3189, 10.0744, 11.9176 ], [ 14.2078, 7.30543, 11.6641 ], [ 25.854, 24.6604, 18.0306 ], [ 25.3362, 26.2958, 18.6587 ], [ 24.6165, 24.2372, 16.7756 ], [ 10.9675, 25.8694, 17.049 ], [ 11.5816, 24.1784, 17.0707 ], [ 9.1779, 25.6775, 16.7949 ], [ 24.2416, 7.17006, 14.8096 ], [ 22.495, 7.55469, 15.1415 ], [ 24.7356, 8.09825, 13.3446 ], [ 19.1516, 11.0329, 9.55589 ], [ 19.3778, 10.1101, 11.0982 ], [ 17.3637, 11.0056, 9.41031 ], [ 10.4228, 18.7751, 20.1468 ], [ 10.523, 20.1531, 21.3432 ], [ 8.64366, 18.4326, 20.2633 ], [ 15.8491, 22.0341, 16.6121 ], [ 15.3459, 22.3036, 18.3466 ], [ 15.6357, 23.6006, 15.6905 ], [ 5.719, 13.1566, 14.581 ], [ 6.10261, 13.9783, 16.1597 ], [ 6.32685, 11.4434, 14.6692 ], [ 23.2434, 16.6699, 14.8875 ], [ 24.1579, 16.3606, 16.4159 ], [ 21.4958, 16.5547, 15.368 ], [ 15.1678, 23.3618, 22.4424 ], [ 13.4541, 23.8386, 22.1488 ], [ 15.2314, 22.6388, 24.1405 ], [ 24.966, 9.811, 21.0513 ], [ 23.3449, 9.87383, 21.8581 ], [ 25.0359, 11.4426, 20.2992 ], [ 22.1345, 1.37294, 1.12942 ], [ 29.5476, 0.940658, -1.20941 ], [ 21.8587, 2.92895, 0.208551 ], [ 4.37022, 9.93606, 1.38664 ], [ 2.90213, 8.91977, 0.932621 ], [ 4.39821, 11.3119, 0.210362 ], [ 3.57602, 18.4223, 6.40505 ], [ 4.01443, 16.6596, 6.38092 ], [ 3.48561, 18.8563, 8.15163 ], [ 3.16254, 0.739334, 10.9664 ], [ 1.83082, -0.109919, 10.1199 ], [ 3.44525, -0.127766, 12.5421 ], [ 0.458151, 19.581, 11.0055 ], [ 2.0252, 20.2874, 11.5697 ], [ 0.036685, 18.4224, 12.3367 ], [ 24.2639, 4.23066, 19.5517 ], [ 23.1919, 5.39717, 20.4189 ], [ 24.4763, 4.98322, 17.8983 ], [ 8.13675, 10.3555, 21.371 ], [ 9.05892, 10.3206, 19.7972 ], [ 6.86768, 9.0511, 21.2163 ], [ 17.2361, 10.8001, 23.5122 ], [ 17.1275, 12.1357, 24.7226 ], [ 16.9764, 11.6272, 21.9294 ], [ 22.9404, 22.9441, 8.03212 ], [ 23.4297, 22.0876, 9.56198 ], [ 22.3168, 21.5852, 7.02374 ], [ 8.23424, 7.0858, 15.2763 ], [ 8.80841, 6.77989, 13.5731 ], [ 9.67605, 7.03656, 16.372 ], [ 8.94547, 7.60855, 9.60586 ], [ 7.71666, 6.67555, 8.59357 ], [ 10.3722, 7.54768, 8.49038 ], [ 0.449925, 12.3782, 12.6815 ], [ -1.00843, 13.0814, 13.4989 ], [ 1.79411, 13.4884, 13.168 ], [ 16.192, 0.418455, 12.96 ], [ 17.0662, 1.58613, 11.8557 ], [ 14.8757, -0.273427, 11.9167 ], [ 23.211, 12.0295, 4.80694 ], [ 24.8282, 12.1584, 5.60103 ], [ 22.2573, 10.9956, 5.96638 ], [ 17.6829, 16.4939, 16.2981 ], [ 15.9798, 15.8389, 16.0521 ], [ 17.6137, 18.1803, 15.627 ], [ 20.7774, 2.33566, 6.39342 ], [ 20.9654, 0.568685, 6.86269 ], [ 20.6925, 2.28568, 4.52913 ], [ 8.37417, 23.1952, 22.8784 ], [ 8.21973, 24.7804, 22.0016 ], [ 6.7248, 22.7205, 23.485 ], [ 24.4391, 19.1311, 1.73852 ], [ 23.1059, 20.3528, 2.24419 ], [ 25.4724, 18.7424, 3.17119 ], [ 4.96351, 5.18688, 7.46063 ], [ 5.0505, 3.97249, 8.82608 ], [ 5.26239, 4.12262, 6.0012 ], [ 6.09328, 2.33354, 2.91626 ], [ 5.20883, 2.59289, 1.36276 ], [ 6.28783, 0.527448, 2.96467 ], [ 11.1215, 15.3263, 5.04585 ], [ 11.9086, 15.3685, 3.40146 ], [ 9.64989, 14.2792, 4.79978 ], [ 6.02784, 15.1601, 19.9111 ], [ 4.72055, 15.7731, 21.0295 ], [ 6.45166, 13.4943, 20.5482 ], [ 11.2928, 11.6824, 0.868108 ], [ 11.278, 11.4036, -0.920525 ], [ 11.0319, 10.0089, 1.51372 ], [ 8.9983, 7.2457, 3.03792 ], [ 8.15471, 5.65979, 2.85459 ], [ 7.605, 8.40147, 2.85329 ], [ 11.0953, 1.35089, 9.97493 ], [ 9.4959, 0.585268, 9.60758 ], [ 11.289, 2.60983, 8.67411 ], [ 3.75071, 7.32748, 20.0998 ], [ 3.71993, 7.62685, 18.3121 ], [ 2.13032, 8.01991, 20.6463 ], [ 12.9289, 13.9591, 15.7461 ], [ 11.9081, 15.3546, 16.3149 ], [ 12.1628, 13.6631, 14.1196 ], [ 15.1656, 20.6448, 1.58744 ], [ 13.3932, 20.8197, 1.98866 ], [ 15.3734, 18.849, 1.49248 ], [ 1.9917, 3.39326, 24.6231 ], [ 1.5087, 4.26059, 23.0602 ], [ 2.34571, 4.7429, 25.8404 ], [ 22.1135, 14.7611, 0.055801 ], [ 22.1291, 13.8724, 1.63099 ], [ 22.7498, 16.4476, 0.381428 ], [ 22.5215, 14.9006, 20.0974 ], [ 22.0169, 14.6446, 21.8215 ], [ 21.0213, 15.478, 19.252 ], [ 2.29179, 23.1473, 22.7519 ], [ 1.72795, 23.5572, 21.0402 ], [ 2.10044, 24.7042, 23.7281 ], [ 5.45822, 24.0634, 16.1682 ], [ 6.06383, 22.3574, 16.0891 ], [ 3.91922, 24.0483, 17.1438 ], [ 21.0067, 6.51736, 23.8391 ], [ 20.0455, 5.11497, 23.1484 ], [ 19.6323, 7.66569, 24.1428 ], [ 25.2069, 7.82849, 1.57271 ], [ 23.8888, 7.6597, 0.295724 ], [ 24.8621, 9.38994, 2.44676 ], [ 5.11882, 22.1943, 2.0626 ], [ 5.53639, 21.1492, 3.51033 ], [ 3.42235, 21.8024, 1.50882 ], [ 14.8986, 3.49585, 17.2315 ], [ 15.7406, 2.20494, 16.2197 ], [ 13.1741, 2.87782, 17.235 ], [ 19.5125, 4.76746, 10.7369 ], [ 20.8829, 4.78079, 11.9183 ], [ 20.2692, 4.15438, 9.15982 ], [ 20.5408, 22.1138, 2.36453 ], [ 20.9894, 23.8451, 1.85805 ], [ 19.5079, 21.6552, 0.94472 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3482635316161973783231292782857239743156735656848551736906654965213197870856611262649545166269907042926265807813321274725257900267417892625184796592597864
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.00698291, 0.00368533, -0.0118046 ], [ 0.00376146, 0.00272514, 0.00271425 ], [ -0.00228597, -0.00465369, 0.00666197 ], [ 0.00374905, 0.00470486, -0.0028014 ], [ 0.00301395, -0.00093977, -0.00100067 ], [ -0.00329694, -0.00770311, 0.00209813 ], [ 0.00215941, 0.00024621, 0.00222233 ], [ -0.00083705, 0.00165258, -0.00482001 ], [ -0.00013282, -0.00293547, -0.00326391 ], [ 0.00351819, 0.00087676, -0.00208408 ], [ -0.00350221, 0.00456627, -0.0002104 ], [ -0.00138164, -0.00539992, 0.00322575 ], [ -0.00188833, -0.00527124, -0.00119444 ], [ 0.00341903, 0.00880616, 0.00203512 ], [ -0.00346392, -0.0012125, 0.00014535 ], [ 0.00408227, 0.00427024, -0.00101516 ], [ -0.00622385, 0.00179936, -0.00422989 ], [ 0.00356696, -0.00434251, 0.00286171 ], [ -0.00065441, 0.00417538, -0.00265685 ], [ 0.001677, -0.00454488, -0.00046344 ], [ 0.0089422, 0.00511691, 0.00127491 ], [ -0.00068017, 0.00146749, -0.00042023 ], [ 0.00397082, -0.00270561, 0.0035379 ], [ -0.00709933, 0.00151027, -0.00117347 ], [ -0.0429036, -0.0130473, -0.0285662 ], [ -0.0012784, -0.00172523, 0.0113394 ], [ 0.044551, 0.013127, 0.0258019 ], [ -0.00553169, 0.00665486, -0.00333391 ], [ 0.00163534, -0.0033635, -0.00258149 ], [ 0.0100336, -0.0016387, 0.00382732 ], [ 0.00601047, -0.00439737, 0.00232043 ], [ -0.00381007, -0.00410858, -0.00233367 ], [ 0.00006791, 0.00263542, -0.00485969 ], [ -0.0008095, -0.00558084, -0.00124906 ], [ -0.00589909, 0.0071116, -0.00191786 ], [ 0.00556581, -0.00180527, 0.00376916 ], [ -0.00258069, 0.00045644, 0.00775018 ], [ 0.0009142, -0.00142634, -0.0111452 ], [ 0.00022957, 0.00715492, -0.00614467 ], [ 0.00366092, -0.00165422, -0.00039732 ], [ 0.00197945, 0.00077705, -0.00064291 ], [ -0.00657032, 0.00227992, -0.00055826 ], [ 0.00412988, 0.0046064, 0.00141959 ], [ -0.00142681, -0.0034213, 0.00051302 ], [ 0.00027317, -0.0019065, 0.00115903 ], [ 0.00145619, 0.00293621, 0.00083314 ], [ -0.00333844, 0.00342241, 0.0004353 ], [ 0.00082113, -0.00303065, 0.00201511 ], [ -0.00793942, 0.00065445, 0.00510988 ], [ 0.0018595, -0.00770215, -0.00210299 ], [ -0.00411118, 0.00247989, -0.00131117 ], [ -0.00749338, -0.0124018, 0.00698573 ], [ 0.0026692, 0.00882299, -0.00292595 ], [ 0.00095439, 0.00596184, 0.00026239 ], [ 0.00811545, 0.00143059, -0.00049769 ], [ 0.00269188, -0.00162637, 0.0020023 ], [ -0.00893879, 0.00062353, -0.0028399 ], [ -0.00026442, 0.00723482, 0.0151837 ], [ 0.00213414, 0.00438597, -0.00633565 ], [ -0.00099346, -0.0113587, -0.00774482 ], [ -0.0085012, -0.00043265, -0.00030052 ], [ 0.0076431, 0.00042495, -0.00225847 ], [ 0.00780919, -0.00487853, 0.00473518 ], [ -0.00106776, 0.00417908, -0.00347889 ], [ -0.00001898, -0.00538624, 0.00539382 ], [ 0.00073942, 0.00192967, 0.00187262 ], [ 0.00453771, -0.00107135, -0.0014379 ], [ -0.00049866, 0.00029902, 0.00647441 ], [ -0.00215794, 0.00025391, -0.00431398 ], [ 0.00466774, -0.00087914, 0.0011799 ], [ -0.00614209, 0.00081827, 0.00538084 ], [ -0.00282748, -0.00410659, -0.00638726 ], [ -0.00423128, -0.00006664, 0.00547927 ], [ -0.00156983, -0.00782295, 0.00285149 ], [ 0.00322742, 0.0102671, -0.0078516 ], [ -0.00215596, 0.00500984, -0.00206306 ], [ -0.0154464, 0.0310374, -0.00463905 ], [ 0.00161312, -0.00905192, 0.00638381 ], [ 0.00302121, -0.00314793, -0.00206679 ], [ -0.00206849, 0.0082145, 0.00699955 ], [ 0.00155383, -0.00076343, -0.0023943 ], [ 0.00266942, -0.00028243, -0.0105804 ], [ 0.00316816, -0.00120485, -0.00394504 ], [ -0.00421493, 0.00082242, 0.00366345 ], [ 0.00868055, 0.00480678, 0.00555269 ], [ -0.00898342, -0.00507217, -0.00563744 ], [ 0.00304552, 0.00076091, -0.00144767 ], [ 0.00250804, 0.00210996, 0.00473705 ], [ 0.00545035, 0.00234673, 0.00135726 ], [ -0.00960798, -0.0016834, -0.00012806 ], [ 0.00502724, -0.00628715, -0.00736331 ], [ -0.00412977, 0.00193825, 0.00510664 ], [ 0.0045259, 0.00140989, 0.00308069 ], [ -0.00013448, 0.00599373, -0.00575685 ], [ 0.00275064, -0.00510393, 0.00540185 ], [ -0.00225186, 0.00117428, -0.00134148 ], [ 0.00245269, -0.00257059, 0.00169347 ], [ -0.00052623, 0.00265067, 0.00306971 ], [ -0.00110376, -0.00170547, -0.00421348 ], [ -0.00214676, 0.00076571, 0.00618349 ], [ 0.00436581, 0.00029178, -0.00074375 ], [ -0.00263777, -0.00034519, -0.00790213 ], [ -0.0104234, 0.00181067, 0.00108485 ], [ 0.00192237, 0.00156292, 0.00146383 ], [ 0.00426731, 0.00491444, -0.00477861 ], [ -0.00072737, 0.00199104, -0.00432745 ], [ -0.00683897, 0.00683881, 0.00565474 ], [ 0.00789069, -0.00233802, 0.00274865 ], [ -0.00882905, -0.00093671, -0.00006047 ], [ -0.0040757, 0.00259472, -0.00245268 ], [ 0.00841755, -0.00618535, -0.00023368 ], [ 0.00207724, -0.00439233, -0.00957309 ], [ 0.00349655, 0.00283028, 0.0048145 ], [ -0.00294377, 0.00729404, 0.00224591 ], [ -0.00546657, -0.00352437, -0.0044091 ], [ 0.00540189, -0.0005035, 0.00232023 ], [ -0.00236022, 0.00386782, -0.00115769 ], [ 0.00134591, 0.00055133, -0.0021404 ], [ 0.00269199, -0.00394192, 0.00013946 ], [ -0.00194033, 0.00351129, 0.00456051 ], [ -0.00804811, -0.0117836, -0.0117137 ], [ 0.0040493, 0.00896442, -0.00121915 ], [ 0.0108176, 0.00135577, 0.0123036 ], [ 0.00479221, -0.00590144, 0.00148717 ], [ -0.0032923, 0.00234279, 0.00153311 ], [ 0.00303928, 0.00335408, -0.0014779 ], [ 0.00029906, 0.00242073, -0.00073364 ], [ 0.00332355, -0.00370691, -0.00314775 ], [ 0.00023536, 0.00142974, 0.00503223 ], [ 0.00535003, -0.0125342, 0.00419717 ], [ -0.00939912, 0.0017869, 0.00078266 ], [ -0.0043416, 0.00417706, -0.00207993 ], [ 0.00081534, 0.00174716, 0.0009383 ], [ 0.00281518, 0.00210143, -0.00002926 ], [ 0.0010754, -0.00634176, 0.00311809 ], [ -0.00093987, 0.00368255, -0.00281136 ], [ 0.00067729, -0.0066602, 0.00557441 ], [ -0.00104139, 0.00032783, 0.00237897 ], [ -0.004591, 0.00207287, -0.0000767 ], [ -0.00106711, -0.00339012, -0.00063303 ], [ 0.00400277, 0.00102626, 0.0028358 ], [ 0.00016556, 0.00172464, -0.00231827 ], [ -0.00158335, -0.00258054, -0.00467485 ], [ -0.00129136, -0.00332365, 0.00389277 ], [ -0.00277478, 0.0033506, 0.00157555 ], [ 0.00386414, -0.0112771, -0.00211469 ], [ 0.00013481, 0.00424517, -0.00168858 ], [ -0.00184651, -0.00388642, -0.00423843 ], [ -0.0004747, -0.00272368, 0.00381858 ], [ 0.00643457, 0.00209125, 0.00090718 ], [ -0.00010011, -0.00017004, 0.00290491 ], [ 0.0030456, -0.00398951, -0.00229463 ], [ 0.0031163, 0.00044851, -0.00078186 ], [ -0.00497313, 0.00549605, 0.00209519 ], [ 0.00113455, 0.0022327, 0.00608089 ], [ 0.00440689, -0.0045755, -0.00558205 ], [ -0.00017314, 0.00414328, -0.00047215 ], [ -0.00077757, 0.00020798, 0.00451473 ], [ 0.00023773, -0.00051858, -0.00667754 ], [ 0.00917962, -0.00987693, -0.002019 ], [ 0.00597627, -0.00924687, -0.00282937 ], [ -0.00582494, -0.00896284, -0.0018275 ], [ -0.00374175, -0.00109102, -0.016633 ], [ 0.00317112, -0.00028226, 0.00668703 ], [ -0.00147585, -0.0011171, 0.0108293 ], [ -0.00179643, 0.00104865, -0.00716503 ], [ 0.00117215, 0.00103836, 0.0094981 ], [ -0.00190858, -0.00238993, 0.0033462 ], [ 0.00712322, 0.0111351, -0.00079078 ], [ -0.00169367, 0.00027594, 0.00756701 ], [ -0.0163408, -0.0133792, -0.00414258 ], [ 0.00096489, 0.00485019, 0.00026151 ], [ -0.00213777, -0.0043773, -0.00331637 ], [ 0.00156147, -0.00006897, -0.00315311 ], [ -0.00602369, -0.00565851, -0.00739717 ], [ 0.00050484, -0.00222341, 0.00130707 ], [ -0.0022482, 0.0112795, 0.00031618 ], [ 0.00009888, -0.00176364, -0.0146992 ], [ 0.00483812, -0.00373718, 0.0104439 ], [ -0.00528914, -0.00111296, 0.0036185 ], [ 0.00339503, 0.00344441, -0.00057942 ], [ -0.0166607, 0.00305112, -0.00308795 ], [ 0.00618253, -0.00643362, 0.00811819 ], [ 0.00106453, -0.00625302, 0.00212271 ], [ -0.00515786, 0.0147122, 0.0000169 ], [ 0.00243414, -0.0039096, -0.00364062 ], [ 0.00343711, -0.00381155, -0.0000375 ], [ 0.00031352, -0.00002885, 0.00073573 ], [ -0.00636011, 0.00002611, -0.00000448 ], [ 0.00146041, 0.0112403, -0.0106936 ], [ 0.00701901, 0.00424037, 0.00601183 ], [ -0.00537701, -0.00692686, 0.00670752 ] ]
null
[]
null
null
null
-1,103.59205
null
0.00801
0.053169
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:17:28
6760483366943464956388911154704233812481674086339608265204394964105782001219864131258731898132704675619012767320592979023030339422785225688355551068553966
PO_6760483366943464956388911
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
4391283695854407581705412367636676968897551979185937089266748956950761618976125017813015094512586955750987266472078126233778495395281014901029675539470873
CO_4391283695854407581705412
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.68338, 0, 0 ], [ -0.000001, 24.68338, 0 ], [ -0.000001, -0.000001, 24.68338 ] ]
[ [ 23.3947, 1.68737, -31.4421 ], [ 23.9659, 2.63266, -30.0342 ], [ 21.7553, 0.975224, -31.215 ], [ 51.0858, 48.0966, 5.10102 ], [ 52.5972, 47.4303, 5.67731 ], [ 51.0652, 47.6283, 3.29117 ], [ 13.0394, -1.25684, 13.3311 ], [ 13.459, -0.069416, 14.8453 ], [ 12.3277, -2.94619, 13.7296 ], [ -6.18386, -8.93627, 0.60699 ], [ -5.51431, -9.11268, -1.16018 ], [ -7.20635, -7.06844, 0.771122 ], [ 7.81996, 29.7128, 20.2354 ], [ 7.24326, 30.4825, 22.0223 ], [ 9.45159, 30.2517, 20.1098 ], [ -4.13527, 11.9697, 12.2588 ], [ -4.84665, 11.2695, 10.9919 ], [ -2.28995, 12.269, 11.234 ], [ 47.5411, 25.4707, 12.0666 ], [ 48.4513, 26.2102, 10.5506 ], [ 46.663, 24.06, 10.8722 ], [ -1.71429, -29.6938, 11.739 ], [ -1.07962, -31.3422, 11.5595 ], [ -1.98197, -29.1104, 10.0282 ], [ 28.2673, -34.902, 19.5925 ], [ 27.7313, -33.0179, 19.4499 ], [ 29.4755, -35.0281, 21.0538 ], [ 8.32836, -27.5984, -27.6092 ], [ 10.1298, -27.2608, -27.3849 ], [ 7.90705, -28.4128, -25.9492 ], [ -12.6058, 3.29324, 5.33007 ], [ -14.2578, 3.00357, 4.47584 ], [ -12.4409, 4.95335, 4.55865 ], [ -10.4205, 32.2516, 51.81 ], [ -9.72285, 30.9919, 50.574 ], [ -10.3138, 33.6537, 50.939 ], [ 14.8489, -30.2673, -14.7385 ], [ 15.7576, -31.8821, -15.159 ], [ 13.0966, -30.3699, -14.5838 ], [ 25.2217, 14.5768, 36.1048 ], [ 26.1429, 14.3943, 34.6136 ], [ 26.6495, 13.8293, 37.5622 ], [ 0.80555, 3.17637, -1.75336 ], [ 2.35217, 3.70514, -1.64134 ], [ 1.04832, 1.08987, -1.73983 ], [ -27.7287, 22.1779, 31.7031 ], [ -26.6903, 23.297, 30.5059 ], [ -29.2675, 21.9147, 30.7081 ], [ -35.1828, 12.2975, 25.2198 ], [ -35.9148, 12.3831, 23.5713 ], [ -33.9453, 13.407, 24.8677 ], [ -17.187, 62.8892, -18.7073 ], [ -16.781, 62.791, -16.9584 ], [ -17.0434, 61.1023, -19.5629 ], [ 67.4764, 20.1506, 38.7621 ], [ 68.8192, 19.8587, 37.7935 ], [ 66.1537, 20.3394, 37.8225 ], [ 57.2145, -23.7819, 3.93235 ], [ 55.6677, -23.3355, 5.02338 ], [ 56.56, -23.6432, 1.99505 ], [ 34.2763, 18.852, -14.8297 ], [ 33.7557, 17.0902, -14.7772 ], [ 34.2363, 19.1389, -12.8978 ], [ -10.1885, 5.70158, 63.8779 ], [ -11.4565, 4.69437, 62.8095 ], [ -8.33556, 5.55912, 63.4125 ], [ 6.26386, 1.45937, -0.926499 ], [ 7.06627, -0.156762, -1.54032 ], [ 6.93933, 2.89464, -2.35728 ], [ 45.4502, 5.34509, 23.6994 ], [ 45.3159, 6.38165, 24.9869 ], [ 47.1993, 4.22595, 23.8436 ], [ -4.31602, 62.103, 29.0679 ], [ -5.0394, 63.3192, 27.6275 ], [ -2.71055, 62.6041, 29.5488 ], [ 8.33303, 38.4612, 11.2144 ], [ 7.18116, 37.4938, 12.526 ], [ 10.1557, 38.1617, 11.6755 ], [ -19.0956, 19.4429, 17.7914 ], [ -20.4574, 20.789, 17.4794 ], [ -17.8808, 20.0268, 19.0315 ], [ 33.6202, 34.8755, 51.4182 ], [ 35.2295, 33.9692, 51.7797 ], [ 32.2685, 33.9825, 50.1064 ], [ 13.1508, 36.1628, 19.8981 ], [ 13.1443, 37.224, 18.6813 ], [ 12.7914, 34.3927, 19.5559 ], [ 1.58024, -26.7782, 23.9816 ], [ 0.386356, -27.5122, 22.7356 ], [ 3.23086, -27.6827, 23.6565 ], [ 2.27157, 14.1877, 6.42098 ], [ 1.89487, 12.4596, 6.39602 ], [ 4.04766, 14.3621, 5.83811 ], [ 2.84128, 2.53764, 14.0153 ], [ 0.922114, 2.68914, 14.3672 ], [ 3.78776, 3.81777, 15.3911 ], [ -36.6404, 55.2329, -30.1431 ], [ -35.7223, 54.9086, -31.8476 ], [ -35.737, 54.4568, -28.843 ], [ 3.36062, 53.3562, -18.6149 ], [ 4.28636, 53.464, -16.9703 ], [ 2.76436, 51.6669, -18.3898 ], [ -36.7989, 40.2475, 4.26116 ], [ -36.4222, 38.9813, 2.59199 ], [ -38.5258, 39.8089, 4.88175 ], [ 23.223, 32.7939, 14.698 ], [ 24.6901, 33.0212, 13.6347 ], [ 22.131, 33.8362, 13.939 ], [ -13.523, -21.3993, 10.784 ], [ -12.9439, -21.768, 9.05321 ], [ -13.2867, -23.2187, 11.3443 ], [ -44.7448, 6.33041, 16.7202 ], [ -45.4677, 7.32412, 18.0401 ], [ -43.3678, 5.65708, 17.9488 ], [ -21.5019, -16.4285, 35.372 ], [ -20.5154, -17.9705, 35.2687 ], [ -22.1381, -15.6492, 33.7265 ], [ 15.9672, 13.9721, 32.8607 ], [ 17.4477, 13.1468, 31.7771 ], [ 14.8558, 14.3152, 31.5292 ], [ -23.8485, -3.00696, 40.7968 ], [ -24.4768, -1.077, 41.394 ], [ -24.7103, -3.33157, 39.2671 ], [ 43.8936, 8.05837, 33.9186 ], [ 44.5382, 7.36762, 32.2228 ], [ 44.3041, 6.36149, 34.8238 ], [ -11.4129, -35.1719, -9.35555 ], [ -9.69202, -34.7825, -9.57265 ], [ -11.7078, -36.1399, -10.5835 ], [ 55.3093, -21.2322, -14.5993 ], [ 57.5033, -20.9889, -14.639 ], [ 54.9111, -22.4513, -13.6777 ], [ 16.3142, -1.38394, 6.41299 ], [ 15.3277, 0.164788, 6.31494 ], [ 15.7568, -2.3764, 7.79149 ], [ -35.385, -1.83342, 46.8997 ], [ -33.9072, -1.68194, 45.4201 ], [ -35.2983, -2.77906, 48.3089 ], [ 4.60181, -12.3592, -10.2579 ], [ 4.09843, -11.8377, -8.38278 ], [ 4.28832, -14.1375, -10.3916 ], [ 18.1812, 15.4165, 15.9603 ], [ 18.3013, 17.2755, 15.1623 ], [ 18.9107, 14.0978, 14.8066 ], [ 10.2981, 18.7812, -9.69236 ], [ 11.0395, 17.2062, -9.36854 ], [ 8.52269, 18.8849, -8.99898 ], [ 26.9804, 57.7699, 29.0506 ], [ 25.1749, 57.752, 29.2291 ], [ 27.3234, 56.2074, 30.1095 ], [ -5.28557, 7.60846, 4.09047 ], [ -4.83433, 9.47462, 3.78391 ], [ -7.11359, 7.43603, 4.25736 ], [ 18.3416, -26.1775, 18.5439 ], [ 19.4215, -27.6333, 19.4199 ], [ 18.3034, -26.9042, 16.771 ], [ -1.71856, 20.207, 45.5628 ], [ -2.89936, 18.3399, 45.315 ], [ -0.625512, 20.3247, 43.92 ], [ 39.3569, 44.1877, 1.92523 ], [ 39.8827, 45.2755, 3.25778 ], [ 38.5671, 43.0423, 2.97804 ], [ 19.9587, 15.2092, -28.6202 ], [ 20.5427, 13.5894, -29.0904 ], [ 18.8231, 15.1411, -30.4383 ], [ -18.1843, 43.0523, 0.431679 ], [ -16.9514, 41.7909, 0.267517 ], [ -18.1004, 43.4923, 2.14028 ], [ 6.3354, -28.2672, 30.4308 ], [ 6.70547, -29.3018, 31.7913 ], [ 7.7059, -27.2977, 29.8933 ], [ 5.20954, 31.9673, -0.211364 ], [ 4.27548, 31.8836, 1.39314 ], [ 3.82688, 33.0515, -1.14935 ], [ -11.6098, -13.9758, 11.4392 ], [ -11.0584, -15.6592, 12.1603 ], [ -10.1691, -13.3448, 10.4246 ], [ -5.14742, 4.8409, 13.543 ], [ -3.60191, 5.71788, 14.2859 ], [ -4.56501, 3.04064, 13.0853 ], [ 27.1456, -15.0452, -3.78219 ], [ 27.2246, -13.0334, -3.91462 ], [ 25.4452, -15.5156, -4.41907 ], [ 22.0062, 10.0998, 44.676 ], [ 21.7228, 8.43144, 45.5958 ], [ 21.865, 9.46443, 43.023 ], [ 15.5402, 28.3654, 47.8696 ], [ 17.2953, 28.4751, 48.1166 ], [ 14.7502, 26.4052, 47.9363 ], [ -16.4714, 13.9887, 23.105 ], [ -14.584, 14.5719, 22.6577 ], [ -16.435, 12.7577, 24.4948 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11964415062571089014534541560017913439471325434169438342086536680008597820374995571366925998025319208054119196596905743496617254486239665735141914726524440
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.0077668, -0.0126256, -0.0270772 ], [ -0.0006504, 0.00430851, 0.0176205 ], [ -0.00991066, 0.00343055, 0.0109254 ], [ -0.0393229, 0.0209002, -0.0406044 ], [ 0.0402392, -0.0249948, 0.0162368 ], [ -0.00114612, 0.00876371, 0.0203398 ], [ 0.00972552, 0.0292138, 0.0300905 ], [ -0.019722, -0.0552641, -0.0414696 ], [ 0.00673426, 0.0283054, 0.0157817 ], [ -0.0402292, 0.0676551, 0.00726766 ], [ -0.0090656, 0.00378982, 0.0135642 ], [ 0.0381089, -0.0771663, -0.0034201 ], [ -0.0877672, 0.00309686, 0.0867589 ], [ 0.00949904, -0.0104841, -0.0595589 ], [ 0.0769347, 0.0156059, -0.0164093 ], [ 0.153711, 0.0808939, 0.0744223 ], [ -0.0905278, -0.0801648, -0.120186 ], [ -0.0626448, 0.00848417, 0.0573642 ], [ -0.0242543, -0.041017, -0.101336 ], [ -0.0107432, -0.00576428, 0.0426891 ], [ 0.0259193, 0.0465685, 0.0519406 ], [ -0.0193634, 0.0226743, -0.00061568 ], [ 0.0143461, -0.0300751, 0.00020001 ], [ 0.00277059, 0.00119061, -0.00244813 ], [ -0.00154534, 0.0421014, 0.0224496 ], [ 0.0234872, -0.0552741, 0.00542248 ], [ -0.0110263, 0.0136608, -0.0296055 ], [ 0.0129823, -0.00430189, 0.0343226 ], [ -0.00429241, 0.00157014, -0.0127164 ], [ -0.00185273, -0.00420439, -0.026218 ], [ -0.0221968, 0.0232634, -0.0222083 ], [ 0.00823249, -0.0277632, 0.0183726 ], [ 0.0227707, -0.0006179, 0.0132733 ], [ 0.00396713, -0.125794, 0.0354672 ], [ -0.0176169, 0.00916099, 0.0192745 ], [ 0.00889506, 0.110017, -0.0570482 ], [ 0.0750021, -0.00736148, -0.0040424 ], [ -0.0330384, 0.0232776, 0.00538027 ], [ -0.0377946, -0.0177019, -0.00737022 ], [ 0.033101, -0.0339664, 0.0927212 ], [ 0.0212756, 0.00318581, -0.0374364 ], [ -0.051687, 0.0276751, -0.0587524 ], [ -0.12147, -0.123903, -0.0179669 ], [ 0.125443, 0.0452101, 0.0139805 ], [ -0.00205982, 0.0713194, 0.00995676 ], [ 0.0098563, 0.0272589, -0.0439047 ], [ -0.0153238, -0.0350813, 0.0379352 ], [ 0.00824555, 0.00467923, 0.0178301 ], [ -0.0585142, -0.0293625, 0.0104551 ], [ -0.0185187, -0.0198615, -0.0187707 ], [ 0.0833783, 0.0534011, 0.00026391 ], [ 0.00137743, -0.0426512, -0.0512244 ], [ 0.00089078, -0.0106925, 0.0216625 ], [ 0.00111419, 0.0552118, 0.0256685 ], [ 0.0411138, -0.00471175, 0.144379 ], [ 0.0846107, -0.00941905, -0.0599721 ], [ -0.117594, 0.0150086, -0.0867263 ], [ -0.0557662, 0.0124472, -0.025688 ], [ 0.0431954, -0.00685863, -0.036599 ], [ 0.0132372, 0.00651137, 0.0526789 ], [ -0.00561516, -0.00129128, 0.0451512 ], [ -0.00088012, 0.00339611, -0.00353599 ], [ 0.00122031, -0.00391956, -0.0405904 ], [ -0.0122421, -0.0140262, -0.0208415 ], [ 0.0441159, 0.0245791, 0.0144428 ], [ -0.0293418, -0.0112391, -0.00034369 ], [ 0.0364393, 0.0266542, -0.0532373 ], [ -0.0140321, 0.0282409, -0.00326848 ], [ -0.0192288, -0.067629, 0.0514908 ], [ 0.0640871, -0.109724, -0.0962871 ], [ -0.00486904, 0.064517, 0.0966295 ], [ -0.0572349, 0.0479321, -0.00348054 ], [ -0.0602392, 0.0108464, -0.0426122 ], [ 0.0247991, -0.022494, 0.0331932 ], [ 0.0337012, 0.0188135, 0.00506059 ], [ 0.0106353, -0.0269356, 0.0367267 ], [ 0.0339575, 0.0340082, -0.0342315 ], [ -0.0434244, -0.00496253, -0.00888223 ], [ -0.0274003, 0.0225412, -0.0106665 ], [ 0.0350499, -0.0306127, 0.00328864 ], [ -0.00946596, 0.00893943, 0.00277617 ], [ -0.0265811, -0.0219914, -0.0307121 ], [ -0.0324916, 0.0048208, -0.0177725 ], [ 0.050153, 0.00557013, 0.0509598 ], [ 0.00249076, -0.101295, 0.148744 ], [ -0.00469421, 0.087377, -0.13155 ], [ 0.00332852, 0.0115423, -0.0113722 ], [ 0.0286723, -0.0159847, -0.0199583 ], [ 0.00542964, -0.00575236, 0.0175141 ], [ -0.0381199, 0.0217638, 0.00641068 ], [ 0.0118137, 0.0294018, -0.00271436 ], [ 0.00374924, -0.0253422, -0.00909104 ], [ -0.0168633, -0.00914646, 0.0100439 ], [ -0.0223417, 0.0389464, 0.0515141 ], [ 0.0647915, -0.00485131, -0.00417148 ], [ -0.048081, -0.0375266, -0.0520388 ], [ -0.00578227, 0.0157853, -0.054426 ], [ -0.0189724, 0.0101631, 0.0321851 ], [ 0.0262828, -0.0159759, 0.0249982 ], [ 0.0107699, -0.00121326, 0.0218354 ], [ 0.00324369, 0.00140834, -0.010188 ], [ -0.0184117, -0.0094183, -0.0156579 ], [ -0.00894849, -0.0506329, -0.0478385 ], [ -0.0177974, 0.0365976, 0.0629829 ], [ 0.0215217, 0.00289621, -0.012646 ], [ 0.0624352, -0.0482576, 0.0379587 ], [ 0.0066782, -0.0115471, 0.00410692 ], [ -0.0661491, 0.0623822, -0.0389895 ], [ 0.00663292, -0.0529473, -0.0124539 ], [ -0.00099254, 0.0248504, -0.00272265 ], [ -0.00896148, 0.0280483, 0.00892171 ], [ 0.0403406, -0.0109605, 0.03195 ], [ -0.0203737, 0.0137578, 0.00076344 ], [ -0.0170994, 0.00875538, -0.0332696 ], [ -0.0269842, 0.033517, -0.0207917 ], [ -0.0052281, 0.00118252, -0.0109828 ], [ 0.0297077, -0.0359843, 0.0416139 ], [ 0.0779381, -0.0392021, -0.0164473 ], [ -0.0414715, 0.028674, 0.0410399 ], [ -0.0328844, 0.0122502, -0.0255337 ], [ -0.0140196, 0.0724979, 0.059134 ], [ 0.0257474, -0.0673688, -0.0265738 ], [ -0.00787642, -0.00264998, -0.0210446 ], [ 0.0376823, -0.0841257, -0.0222899 ], [ -0.0225527, 0.0349337, 0.0231468 ], [ -0.019509, 0.0551722, -0.00074346 ], [ 0.00655473, 0.11231, 0.136865 ], [ 0.0283727, 0.0131476, 0.00875708 ], [ -0.0408524, -0.122404, -0.14063 ], [ 0.139792, 0.174535, -0.125131 ], [ -0.0790339, -0.0184578, 0.0125823 ], [ -0.0507632, -0.149577, 0.124733 ], [ -0.00043846, 0.0176033, -0.0232857 ], [ 0.00391342, -0.0129526, 0.00179741 ], [ -0.0108313, -0.00982171, 0.0171071 ], [ 0.022765, 0.0777319, -0.123874 ], [ -0.045165, -0.0207029, 0.0654124 ], [ 0.0293828, -0.0531969, 0.0574308 ], [ -0.0288696, 0.0225987, 0.059592 ], [ 0.0242768, -0.0143534, -0.0541834 ], [ -0.00113291, -0.00941131, -0.00061472 ], [ 0.00948356, 0.0189871, -0.0272416 ], [ -0.00384723, -0.0497258, 0.0190953 ], [ -0.00247969, 0.0270266, 0.0102774 ], [ -0.0415796, 0.0415695, 0.00163593 ], [ 0.0103, -0.0311696, 0.00653072 ], [ 0.0291756, -0.00610949, -0.00667004 ], [ -0.00658551, -0.0135271, 0.0272639 ], [ -0.00373837, 0.00509328, -0.0107332 ], [ 0.0027965, 0.0116166, -0.0234452 ], [ 0.0125187, 0.0281979, -0.0107417 ], [ -0.0193109, -0.0360748, 0.0134363 ], [ 0.0104828, 0.0101451, -0.00586314 ], [ 0.0335955, -0.0674716, 0.0007215 ], [ -0.0298531, 0.0542284, -0.0242263 ], [ -0.00472577, 0.0135141, 0.0299606 ], [ -0.0281106, -0.0733641, -0.0599864 ], [ 0.0559555, 0.0694534, 0.0127416 ], [ -0.0336535, -0.00401856, 0.0328444 ], [ 0.0297783, 0.0342165, -0.02575 ], [ 0.0133384, 0.0253653, 0.00360239 ], [ -0.0367378, -0.0525218, 0.0209855 ], [ -0.0423703, 0.0125483, -0.0778518 ], [ 0.0280576, -0.0289664, 0.0161057 ], [ 0.0267136, 0.0256112, 0.0454595 ], [ -0.0155412, 0.0235776, -0.0126931 ], [ 0.0120897, -0.0272787, -0.0112401 ], [ -0.00641981, 0.011047, 0.0346548 ], [ -0.0459046, -0.00552421, -0.0279798 ], [ 0.0203346, -0.0185776, 0.0318209 ], [ 0.0270242, 0.0206326, -0.00191606 ], [ -0.0472877, 0.0382706, -0.00724905 ], [ 0.0136523, -0.00805656, -0.00041555 ], [ 0.0377387, -0.0244178, 0.00076755 ], [ 0.028529, -0.0280301, 0.00520445 ], [ -0.0113047, 0.03616, -0.0133381 ], [ -0.0172809, -0.00728189, 0.0075699 ], [ 0.0319037, -0.0323882, -0.0027806 ], [ -0.0250493, -0.0199045, -0.0156226 ], [ -0.00657019, 0.0460209, 0.0145619 ], [ -0.00950639, 0.0453189, -0.00811505 ], [ -0.00970037, -0.0619075, -0.00411391 ], [ 0.0185053, 0.0170137, 0.013311 ], [ -0.00724092, -0.0452678, 0.0352539 ], [ -0.00177025, 0.0380149, -0.00494647 ], [ 0.00024207, 0.00002792, -0.0319524 ], [ -0.0739457, -0.0666311, 0.00222286 ], [ 0.0317471, -0.0109651, 0.00019793 ], [ 0.043689, 0.0744569, -0.0018068 ], [ 0.0629583, 0.0229887, -0.0144622 ], [ -0.0755848, -0.0340452, 0.018065 ], [ 0.017938, 0.00883846, -0.00754988 ] ]
null
[]
null
null
null
-1,103.39251
null
0.059261
0.256246
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:55:24
1314753844768630664055193100968073545847339542388790722321824400024476155230780361470314466411528295010340804186711550575143567950655123167969161115074069
PO_1314753844768630664055193
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
4434835057109538008004949614941280280819546258844249417126732254571304501026896406164799076781674483016292454284588363073454389133050363095684124978893199
CO_4434835057109538008004949
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.27368, 0, 0 ], [ -0.000001, 24.27368, 0 ], [ -0.000001, -0.000001, 24.27368 ] ]
[ [ 22.2377, -3.73435, -30.6816 ], [ 20.5006, -3.49224, -31.4545 ], [ 22.8061, -5.35396, -31.5522 ], [ 46.1976, 46.0419, -1.05715 ], [ 47.3492, 47.4632, -0.999336 ], [ 46.4743, 45.2236, -2.82266 ], [ 10.1252, 3.53116, 17.0818 ], [ 11.9015, 3.22564, 17.604 ], [ 8.94219, 1.96572, 17.3009 ], [ -5.85998, -8.66682, -2.68113 ], [ -4.08504, -9.43888, -2.73626 ], [ -5.73519, -8.20717, -0.691929 ], [ 5.23416, 33.1436, 19.6076 ], [ 6.99434, 34.0695, 20.5068 ], [ 5.66077, 33.1734, 17.8825 ], [ -4.25507, 8.42543, 7.06828 ], [ -5.20926, 7.13619, 8.06888 ], [ -5.60496, 8.66636, 5.60137 ], [ 44.7896, 26.4676, 10.9897 ], [ 46.4285, 26.3692, 11.5774 ], [ 43.8328, 24.9544, 10.8275 ], [ -2.17748, -32.4964, 6.79809 ], [ -2.26654, -31.9265, 5.08018 ], [ -4.03216, -33.4901, 6.87468 ], [ 31.5059, -32.501, 18.0406 ], [ 30.5396, -32.9457, 16.6217 ], [ 31.8281, -34.2795, 19.1061 ], [ 9.02694, -26.8115, -25.5051 ], [ 11.0952, -27.008, -25.7287 ], [ 8.46026, -28.0176, -24.4349 ], [ -9.69552, 1.55581, 7.75301 ], [ -10.3595, 1.81635, 5.91864 ], [ -11.1619, 0.71282, 8.49563 ], [ -11.074, 28.5884, 51.8807 ], [ -12.8924, 29.0234, 51.7478 ], [ -10.4601, 27.6367, 50.5272 ], [ 15.6625, -30.8166, -14.1219 ], [ 17.3706, -31.7332, -14.2633 ], [ 15.6387, -30.4408, -12.3293 ], [ 28.5508, 14.5906, 37.3865 ], [ 27.2012, 15.2152, 38.1422 ], [ 27.9335, 13.1506, 36.5678 ], [ 0.403142, 1.29831, 1.58422 ], [ 0.022442, 0.060794, 2.94683 ], [ 2.08571, 1.39312, 0.935142 ], [ -30.3238, 22.5635, 33.1653 ], [ -31.8363, 23.4897, 32.5983 ], [ -31.455, 21.1799, 33.2405 ], [ -33.397, 11.9516, 24.1243 ], [ -34.0333, 10.7435, 22.6345 ], [ -32.2036, 13.0994, 23.4512 ], [ -20.3032, 64.5928, -20.1414 ], [ -20.422, 64.756, -18.2525 ], [ -20.331, 62.7737, -20.8175 ], [ 66.8778, 21.086, 38.9416 ], [ 65.8049, 22.4902, 38.7267 ], [ 65.4077, 19.7916, 39.4535 ], [ 56.6948, -19.9713, 4.07443 ], [ 56.265, -21.1552, 5.52715 ], [ 55.869, -21.077, 2.42738 ], [ 30.0748, 17.5801, -15.2094 ], [ 31.6117, 18.0895, -15.3586 ], [ 29.927, 16.1995, -13.7151 ], [ -16.6331, 8.04202, 63.439 ], [ -15.5471, 9.49639, 62.3775 ], [ -15.2627, 6.93116, 63.8866 ], [ 5.62134, 1.48048, 0.520721 ], [ 5.29187, 2.47953, -0.910406 ], [ 6.43183, 0.070343, -0.163773 ], [ 44.3389, 3.57741, 24.9083 ], [ 43.7757, 5.07297, 26.0046 ], [ 45.9782, 3.06056, 25.3591 ], [ 0.181248, 59.8703, 31.0495 ], [ -1.45702, 58.8313, 30.9283 ], [ -0.522758, 61.436, 30.8565 ], [ 10.43, 36.1211, 12.6726 ], [ 10.2442, 35.6042, 10.8353 ], [ 12.0794, 35.32, 12.8567 ], [ -16.9203, 21.6954, 18.4286 ], [ -17.3361, 19.8673, 18.2226 ], [ -16.1339, 21.6307, 20.0448 ], [ 32.1165, 34.5084, 50.8389 ], [ 31.9735, 32.7147, 51.4954 ], [ 30.1994, 34.8369, 50.4292 ], [ 14.2037, 33.8149, 19.8642 ], [ 15.544, 34.3408, 18.5795 ], [ 14.4217, 32.0804, 19.821 ], [ 2.9653, -24.535, 17.7498 ], [ 1.47501, -25.3536, 17.8522 ], [ 4.57521, -25.7628, 17.7631 ], [ -0.669622, 18.1309, 2.54027 ], [ 0.727822, 17.1116, 1.92971 ], [ -0.683422, 19.1993, 0.989862 ], [ 1.08267, 0.991815, 12.9051 ], [ 1.85191, 0.063058, 11.5847 ], [ 1.43086, 0.23502, 14.4008 ], [ -33.6792, 53.0525, -29.5109 ], [ -32.1126, 52.5035, -30.5925 ], [ -33.2326, 51.8912, -27.7775 ], [ 5.93764, 50.6262, -15.7382 ], [ 5.3064, 51.8626, -14.7116 ], [ 5.06867, 48.8772, -15.497 ], [ -34.4525, 38.9669, 4.40404 ], [ -34.7036, 37.8059, 2.9616 ], [ -36.0873, 40.1449, 4.71118 ], [ 18.0776, 34.1265, 16.3387 ], [ 16.996, 34.2371, 14.6922 ], [ 18.4985, 32.3734, 16.2745 ], [ -16.009, -14.0751, 8.33915 ], [ -16.8782, -13.5313, 6.86808 ], [ -17.5812, -13.9165, 9.41865 ], [ -44.9475, 3.98988, 20.5386 ], [ -44.4371, 2.60304, 19.4241 ], [ -44.5819, 5.65572, 19.872 ], [ -20.4978, -14.1908, 34.8906 ], [ -20.3648, -16.3704, 34.8988 ], [ -21.9484, -13.9414, 33.8665 ], [ 17.7479, 13.1701, 31.7149 ], [ 18.2583, 11.5905, 31.3635 ], [ 16.4645, 13.5622, 30.2504 ], [ -21.4063, -2.07337, 33.5297 ], [ -20.5253, -3.61952, 33.8369 ], [ -22.8308, -2.3898, 32.4143 ], [ 41.3245, 5.46155, 33.9265 ], [ 39.9007, 4.92664, 33.0487 ], [ 42.2828, 3.91146, 34.0145 ], [ -8.94862, -30.0545, -5.91417 ], [ -7.80183, -31.6895, -5.3872 ], [ -10.5986, -30.7183, -6.66585 ], [ 52.5537, -19.1533, -12.1183 ], [ 53.6034, -18.2555, -10.7406 ], [ 51.276, -20.8698, -11.4028 ], [ 10.1355, -0.705899, 9.9784 ], [ 10.1349, -1.48881, 11.4432 ], [ 8.69823, 0.282446, 9.02089 ], [ -34.4031, -3.62675, 47.2443 ], [ -33.7385, -4.43266, 45.5779 ], [ -33.5732, -4.22499, 48.468 ], [ 11.5533, -7.94919, -8.90516 ], [ 9.76759, -8.38335, -7.77625 ], [ 11.3053, -9.50663, -9.79644 ], [ 22.1795, 18.6122, 11.5974 ], [ 20.9292, 19.8292, 12.1198 ], [ 22.3195, 18.2804, 9.66495 ], [ 10.6847, 21.2796, -9.98934 ], [ 9.5067, 21.7325, -8.621 ], [ 10.9992, 19.5345, -9.5464 ], [ 23.0062, 46.5373, 30.5302 ], [ 21.2751, 46.7214, 31.1594 ], [ 23.3684, 44.8581, 29.3301 ], [ -7.54818, 8.19793, 3.12708 ], [ -8.16206, 9.36167, 2.0214 ], [ -8.55502, 7.09768, 2.78649 ], [ 14.8064, -23.4487, 13.1857 ], [ 14.5972, -21.5884, 13.2132 ], [ 13.3833, -24.6299, 13.6631 ], [ 0.52544, 16.3437, 39.8669 ], [ -0.80697, 14.8004, 40.4452 ], [ -0.521469, 16.8595, 38.3838 ], [ 41.9834, 41.962, 1.73197 ], [ 43.5683, 42.6881, 1.9523 ], [ 41.2348, 41.4774, 3.41302 ], [ 21.9248, 13.2305, -30.1126 ], [ 23.1658, 11.8945, -29.4408 ], [ 20.3624, 12.247, -30.8398 ], [ -16.068, 43.5093, 2.77558 ], [ -17.8757, 42.5939, 3.04996 ], [ -15.2775, 43.3283, 4.47135 ], [ 10.6998, -29.3487, 32.0463 ], [ 12.2564, -30.1973, 32.9957 ], [ 10.3369, -27.5725, 32.5953 ], [ 2.56657, 35.6454, 2.16708 ], [ 1.19478, 35.1343, 3.608 ], [ 1.49772, 35.7776, 0.695758 ], [ -8.60077, -14.0703, 11.9574 ], [ -7.99155, -15.8319, 11.543 ], [ -8.02404, -12.6717, 11.0446 ], [ -4.80762, 4.49993, 16.1221 ], [ -3.48798, 4.12511, 17.0161 ], [ -4.88523, 4.09557, 14.2406 ], [ 24.5627, -14.2489, -2.72284 ], [ 23.7023, -15.6931, -2.89361 ], [ 26.1344, -14.557, -3.77966 ], [ 22.7725, 5.03602, 44.5228 ], [ 21.7864, 4.08373, 45.9039 ], [ 24.5128, 4.07197, 44.9422 ], [ 15.6095, 26.0998, 47.6998 ], [ 17.4348, 26.2437, 48.5643 ], [ 15.3567, 24.2557, 47.3257 ], [ -15.2768, 11.9818, 21.851 ], [ -13.3959, 11.6912, 21.2568 ], [ -15.5884, 11.0067, 23.7618 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10199054380113066208577810274279994025654068941459740936991840285042251767435428884526006672514309760760367037268432781163231106366633674880275591500790741
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.0181795, -0.0281274, -0.025279 ], [ 0.0321113, 0.00265986, 0.0128247 ], [ -0.00039751, 0.032009, 0.0233599 ], [ 0.015408, -0.0279181, -0.0431278 ], [ -0.00441193, -0.00265867, 0.0025435 ], [ -0.0117888, 0.0247247, 0.0357965 ], [ -0.0315814, -0.0456039, 0.00347197 ], [ -0.0209696, -0.00108177, 0.00246243 ], [ 0.0518426, 0.0510559, -0.00515742 ], [ 0.0620634, -0.0168849, 0.0746577 ], [ -0.0438907, 0.0146103, -0.0237231 ], [ -0.0254653, -0.00123557, -0.0633284 ], [ 0.0493597, 0.036199, 0.0594934 ], [ -0.0631383, -0.0273528, -0.0307036 ], [ 0.0119535, -0.0011692, -0.0309161 ], [ -0.0500969, 0.00565443, -0.0433577 ], [ 0.0130426, 0.0132552, -0.00386984 ], [ 0.0434942, -0.0169904, 0.0342087 ], [ -0.0448463, 0.0373659, -0.0109937 ], [ 0.0395881, -0.019108, 0.0143328 ], [ 0.00914201, -0.0235999, 0.00393896 ], [ -0.0761449, -0.0379103, 0.00345582 ], [ 0.0115545, 0.00636222, -0.0037115 ], [ 0.0592297, 0.025241, 0.0101848 ], [ 0.0385951, -0.0650569, 0.0555429 ], [ -0.024128, -0.0142884, -0.0238242 ], [ -0.0162204, 0.0692033, -0.0318945 ], [ 0.0901103, 0.0620642, -0.0804578 ], [ -0.0701894, -0.00237759, 0.0214839 ], [ -0.0106762, -0.0540497, 0.0547934 ], [ -0.0362918, -0.0105814, -0.0579556 ], [ 0.021512, 0.00540964, 0.0449727 ], [ 0.00315608, 0.00530691, 0.0103603 ], [ -0.0086607, 0.0231544, 0.0299379 ], [ 0.0113206, -0.0167711, 0.00285184 ], [ -0.00108092, -0.017937, -0.0340003 ], [ 0.0487653, -0.0217468, 0.0108433 ], [ -0.0478394, 0.0216015, -0.00183697 ], [ -0.00463621, 0.00010881, -0.0100754 ], [ 0.109142, -0.0171202, -0.0441324 ], [ -0.0909515, 0.0510558, 0.0563918 ], [ 0.00083586, -0.0369083, -0.0129952 ], [ -0.0392365, -0.00875718, 0.00995505 ], [ 0.0213022, 0.0197558, -0.017281 ], [ 0.0139809, -0.010194, 0.0151571 ], [ -0.0200527, 0.00162764, -0.0166455 ], [ 0.0161898, 0.0401384, -0.00616314 ], [ 0.0101763, -0.045058, 0.0174477 ], [ -0.0357353, -0.0435638, -0.00874862 ], [ 0.0272795, 0.0373359, 0.026122 ], [ 0.00995654, 0.00839607, -0.0175189 ], [ -0.00053288, -0.0223671, 0.0035018 ], [ 0.0091761, -0.0115311, -0.035115 ], [ -0.00500231, 0.0388336, 0.0270604 ], [ -0.0537279, -0.0693376, 0.0153123 ], [ -0.00602465, 0.0355935, -0.00864406 ], [ 0.0578484, 0.0385815, -0.00125751 ], [ -0.0364994, -0.0602416, -0.0408601 ], [ 0.0041442, 0.0328174, -0.0265869 ], [ 0.0255278, 0.0373208, 0.0619504 ], [ -0.156098, -0.086465, 0.0616289 ], [ 0.144034, 0.0386759, -0.0138884 ], [ 0.00195783, 0.0491278, -0.0419873 ], [ 0.0414951, 0.049356, -0.0387842 ], [ -0.0445193, -0.0401246, 0.0366221 ], [ -0.00553639, -0.0102347, 0.00779186 ], [ -0.0109408, 0.0109914, 0.0271997 ], [ -0.0086953, 0.026822, -0.0264551 ], [ 0.0254982, -0.0326881, -0.0070953 ], [ -0.0491547, 0.0482639, 0.0187129 ], [ 0.0217241, -0.0379485, -0.0286135 ], [ 0.0309801, -0.0100829, 0.0175056 ], [ -0.0237076, -0.082999, -0.0121595 ], [ 0.0353475, 0.00601483, 0.0138332 ], [ -0.0146353, 0.0690505, 0.00051006 ], [ 0.0181092, -0.0280833, -0.031403 ], [ -0.0160835, 0.0191744, 0.0176876 ], [ 0.00135405, 0.00576883, 0.00987364 ], [ -0.020375, -0.0392241, -0.0460393 ], [ 0.00618127, 0.02255, 0.00046566 ], [ 0.0115192, 0.00934107, 0.041805 ], [ -0.0629015, -0.0275598, -0.00735317 ], [ 0.011023, 0.0299064, -0.0131208 ], [ 0.0461926, -0.00591864, 0.0164794 ], [ 0.0158637, 0.0627991, -0.0210844 ], [ -0.0203271, -0.00626212, 0.024896 ], [ 0.0003138, -0.0584958, -0.00106447 ], [ 0.10809, 0.00914358, -0.0135551 ], [ -0.0621959, -0.0464376, 0.0111229 ], [ -0.0497532, 0.0339403, 0.0072047 ], [ 0.0128625, 0.0146043, -0.0516184 ], [ 0.00396822, -0.00903644, 0.0289192 ], [ -0.0230192, 0.00796321, 0.0184524 ], [ -0.0202367, 0.0654574, -0.0417574 ], [ 0.00941242, -0.0254463, -0.0197982 ], [ 0.0180032, -0.0318492, 0.0623343 ], [ 0.0640564, -0.0666382, 0.0257667 ], [ -0.0421187, 0.0239503, 0.0259262 ], [ -0.019763, 0.039015, -0.0480544 ], [ 0.0239883, -0.10272, -0.0515857 ], [ -0.0239064, 0.0413316, 0.0474178 ], [ 0.00496565, 0.052228, -0.00475681 ], [ -0.0551094, 0.0387916, 0.00030073 ], [ -0.00561077, 0.0162939, 0.00527173 ], [ 0.0617878, -0.051784, -0.0150275 ], [ -0.0333311, 0.0122032, -0.0338528 ], [ 0.0245926, 0.0126902, 0.03357 ], [ 0.0132518, -0.0168423, 0.0104836 ], [ -0.0261835, 0.00551151, 0.023483 ], [ 0.0120381, 0.00479543, -0.0234472 ], [ 0.0197954, -0.00909113, -0.00242258 ], [ -0.00201596, -0.0158564, 0.00915154 ], [ -0.0121382, 0.0150079, -0.00146009 ], [ 0.0129969, -0.00051148, -0.0001297 ], [ 0.0137659, -0.0846746, 0.0057566 ], [ -0.010763, 0.0720426, 0.0146689 ], [ -0.0131467, 0.00567025, -0.016236 ], [ -0.0492905, 0.0930438, -0.026907 ], [ 0.0336521, -0.0799409, -0.0065531 ], [ 0.017492, -0.00141465, 0.0451633 ], [ 0.00600907, 0.0114149, 0.00235798 ], [ 0.00474485, -0.0166907, -0.00032137 ], [ -0.00447158, 0.00373021, -0.00011363 ], [ 0.0183031, 0.0162439, 0.0227628 ], [ -0.0366075, -0.0106071, -0.0215675 ], [ 0.0128836, 0.0025406, 0.00970514 ], [ 0.00795024, -0.0637445, 0.00070443 ], [ -0.0430599, 0.0610648, -0.0120547 ], [ 0.0381957, 0.00139204, 0.0146554 ], [ -0.0167444, -0.0252314, 0.0453782 ], [ -0.0218871, -0.0271023, -0.0294027 ], [ 0.0374698, 0.0558517, -0.0214239 ], [ -0.00757372, 0.081759, -0.166184 ], [ -0.0252421, -0.0459062, 0.105849 ], [ 0.0248022, -0.0202875, 0.0560089 ], [ -0.0787231, 0.0632933, -0.18011 ], [ -0.0146677, 0.0140922, 0.0333442 ], [ 0.0933072, -0.0724003, 0.137724 ], [ -0.0645973, -0.0185191, 0.0485096 ], [ 0.0511991, 0.0346661, -0.0204355 ], [ 0.0131615, -0.00602422, -0.0231352 ], [ 0.0108516, -0.0195708, -0.0419684 ], [ -0.00082724, 0.00113335, -0.0119393 ], [ -0.0130914, 0.0132896, 0.0543993 ], [ -0.00801412, 0.00843797, 0.0235862 ], [ 0.00827416, 0.0047288, -0.0102156 ], [ 0.00480375, -0.010366, -0.0125455 ], [ 0.0231721, -0.0556857, -0.0491193 ], [ 0.00678311, -0.01321, -0.0067823 ], [ -0.0281469, 0.0623646, 0.0480409 ], [ 0.185913, 0.146266, 0.0788619 ], [ -0.00759549, 0.0724616, -0.0440929 ], [ -0.175864, -0.214885, -0.0332832 ], [ -0.00196724, -0.00961449, 0.00596806 ], [ -0.0160633, -0.0405633, 0.00562134 ], [ 0.015876, 0.0452424, -0.00645165 ], [ -0.0804902, -0.0474202, -0.00455063 ], [ 0.0500668, 0.046987, 0.0031337 ], [ 0.0195326, 0.00748661, 0.0061774 ], [ -0.042583, -0.0189272, 0.0320707 ], [ 0.0302759, 0.0195631, 0.0106899 ], [ 0.0138278, 0.00515661, -0.03545 ], [ -0.0185227, -0.0478616, -0.0181664 ], [ -0.0326742, 0.0255602, -0.007069 ], [ 0.0477812, 0.0195559, 0.0204464 ], [ -0.0593341, -0.040646, 0.0403097 ], [ 0.0627766, 0.0229738, -0.00460593 ], [ -0.00855089, 0.00445553, -0.0231316 ], [ 0.0434773, -0.0335971, 0.0194288 ], [ -0.0553021, 0.0411562, -0.0298797 ], [ 0.0198034, -0.0156497, 0.0070448 ], [ -0.0493213, -0.0153565, 0.0386162 ], [ 0.0551232, 0.0194644, -0.0318524 ], [ 0.0067963, -0.00553333, -0.00890798 ], [ -0.0189951, -0.0537083, 0.0331122 ], [ -0.0040112, 0.0395144, -0.0159627 ], [ 0.0195967, 0.00819455, -0.0287104 ], [ -0.138942, 0.0351654, -0.112946 ], [ 0.11808, -0.0331358, 0.0614672 ], [ 0.020818, -0.00297456, 0.0489721 ], [ 0.0760109, 0.0734912, -0.020934 ], [ -0.0489099, -0.0821254, -0.00639638 ], [ -0.017431, 0.00563828, 0.0262935 ], [ 0.0301853, -0.0697784, 0.0590172 ], [ 0.00972578, 0.0351806, -0.036081 ], [ -0.0403529, 0.0401366, -0.0259384 ], [ 0.0429279, -0.0281997, 0.0157159 ], [ -0.0458546, -0.00075768, -0.0311788 ], [ 0.00202231, 0.0272012, 0.00868038 ], [ 0.0381753, -0.0437786, 0.0244501 ], [ -0.0635905, 0.00327031, 0.0247956 ], [ 0.0184079, 0.0319566, -0.0506721 ] ]
null
[]
null
null
null
-1,103.4271
null
0.059222
0.279663
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:55:25
2965818344290573325128615110398899379560127784134798811324100934026513414551237887931679073224643550142447654506959002575736783779544536321812150964563207
PO_2965818344290573325128615
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
4442179201146201047643253131982436331750009503890650074172644905716330801653401855694252707501025729540271636097552569917982654381086131078947541197727354
CO_4442179201146201047643253
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.54414, 0, 0 ], [ -0.000001, 24.54414, 0 ], [ -0.000001, -0.000001, 24.54414 ] ]
[ [ 23.0039, -4.33569, -28.5556 ], [ 21.7804, -3.43051, -29.3639 ], [ 24.2188, -5.2818, -29.186 ], [ 46.9014, 44.7573, 1.18486 ], [ 47.0657, 46.5128, 1.45655 ], [ 47.2354, 44.0631, -0.228 ], [ 11.8822, 2.20373, 14.4594 ], [ 12.2498, 3.01007, 15.9328 ], [ 10.9862, 0.417547, 14.8989 ], [ -4.69848, -11.7384, -0.620242 ], [ -3.81888, -12.0801, -2.21211 ], [ -5.42566, -9.91759, -0.709823 ], [ 4.9509, 32.6449, 18.0048 ], [ 6.21557, 33.1518, 19.2085 ], [ 5.99506, 32.133, 16.4017 ], [ -4.5044, 11.1708, 8.78668 ], [ -5.58448, 9.57781, 9.76223 ], [ -3.82779, 10.4527, 7.12829 ], [ 45.6312, 25.3712, 13.2292 ], [ 47.0549, 26.5613, 13.7488 ], [ 45.3065, 25.7265, 11.3123 ], [ -0.37293, -28.6388, 9.0503 ], [ 0.038669, -29.4673, 7.39769 ], [ -2.18277, -27.8658, 8.77619 ], [ 31.7816, -34.3693, 20.5288 ], [ 32.8296, -32.9866, 21.1151 ], [ 31.4784, -35.4041, 22.0167 ], [ 10.3723, -30.3049, -26.3341 ], [ 12.0535, -29.4093, -26.5874 ], [ 10.4792, -30.6308, -24.5573 ], [ -8.51468, 3.75692, 8.2122 ], [ -9.91982, 3.34522, 6.85188 ], [ -8.85579, 2.53394, 9.70055 ], [ -11.7868, 28.1383, 52.4563 ], [ -13.4635, 28.0016, 52.7996 ], [ -11.9292, 26.434, 51.8299 ], [ 15.3571, -29.2073, -14.2691 ], [ 16.2971, -30.5604, -15.1535 ], [ 14.842, -29.7852, -12.3902 ], [ 28.5128, 15.7966, 37.6625 ], [ 28.1785, 14.4251, 36.1929 ], [ 29.4776, 14.5113, 39.1532 ], [ -1.29682, 1.19915, 0.632289 ], [ -1.35778, 1.32289, 2.46702 ], [ 0.439134, 0.444859, 0.066713 ], [ -28.7651, 23.9993, 32.5862 ], [ -28.0802, 25.5948, 31.7781 ], [ -30.6816, 24.2739, 32.2327 ], [ -33.9185, 10.4985, 24.5029 ], [ -34.3472, 9.75907, 22.7156 ], [ -32.3487, 11.3148, 24.2161 ], [ -19.5359, 64.3994, -20.5789 ], [ -18.6614, 63.1376, -19.4769 ], [ -19.969, 63.0663, -21.8919 ], [ 68.5458, 21.8888, 40.8162 ], [ 68.7469, 23.3499, 39.7531 ], [ 67.1295, 20.8894, 40.1173 ], [ 56.7502, -20.8367, 3.80973 ], [ 55.7388, -21.4775, 4.99752 ], [ 56.8406, -21.7398, 2.51133 ], [ 31.0095, 19.4459, -13.1483 ], [ 32.3975, 18.7711, -13.8512 ], [ 29.8292, 17.921, -12.9895 ], [ -16.0924, 6.98895, 63.4571 ], [ -14.9866, 8.34756, 62.9952 ], [ -14.5128, 5.63227, 63.4037 ], [ 9.36087, 0.402391, -1.06592 ], [ 10.7094, 1.48049, -1.37739 ], [ 9.74197, -1.30836, -0.995251 ], [ 44.3242, 4.105, 23.4368 ], [ 44.0019, 5.33785, 24.8832 ], [ 45.3948, 2.64148, 23.9725 ], [ -2.14968, 61.555, 28.7295 ], [ -3.31991, 61.2968, 27.1811 ], [ -1.4867, 63.2455, 29.0909 ], [ 10.7585, 39.5228, 9.60889 ], [ 9.92594, 38.0427, 8.77651 ], [ 12.1936, 40.2373, 8.57666 ], [ -18.8984, 20.5913, 20.7017 ], [ -19.9865, 19.2569, 19.9832 ], [ -17.5088, 19.9887, 21.6014 ], [ 31.5439, 33.4033, 51.7411 ], [ 31.5559, 31.7854, 52.2169 ], [ 29.6712, 33.72, 51.7487 ], [ 13.0138, 33.5272, 19.8332 ], [ 13.102, 34.4362, 18.2674 ], [ 13.3118, 31.5278, 19.342 ], [ 2.33618, -24.8273, 21.977 ], [ 1.00685, -26.1797, 21.2961 ], [ 3.74848, -26.2453, 22.0171 ], [ 0.286141, 17.3838, 4.75572 ], [ 1.69494, 16.5158, 4.53556 ], [ -0.37806, 18.2582, 3.2103 ], [ 1.0376, 3.14274, 14.2047 ], [ 2.41291, 1.84735, 13.7202 ], [ 1.5314, 3.82677, 15.9729 ], [ -34.8294, 53.4339, -30.6682 ], [ -33.4741, 53.1733, -31.779 ], [ -34.8841, 52.679, -29.2702 ], [ 3.33341, 52.0938, -17.0142 ], [ 3.84709, 53.679, -15.7142 ], [ 3.07548, 50.5867, -16.1037 ], [ -34.6447, 39.3191, 2.44665 ], [ -34.6238, 37.6025, 1.46244 ], [ -36.4354, 39.7377, 2.58857 ], [ 20.7217, 38.224, 14.4842 ], [ 21.1836, 40.2325, 14.4327 ], [ 20.5149, 37.0769, 13.0431 ], [ -17.3086, -12.5073, 7.10859 ], [ -17.2368, -13.6595, 5.76367 ], [ -18.9333, -12.9609, 7.99777 ], [ -46.9176, 3.8845, 18.9022 ], [ -46.4716, 2.40197, 19.9399 ], [ -45.5852, 5.01399, 18.7565 ], [ -21.7875, -13.1411, 34.1848 ], [ -21.9881, -14.7731, 35.4131 ], [ -23.5057, -12.9866, 33.8312 ], [ 16.1645, 15.5802, 32.3452 ], [ 17.1055, 14.2021, 32.8618 ], [ 16.0864, 15.2234, 30.465 ], [ -21.2855, -0.871209, 35.508 ], [ -20.2226, -2.34684, 35.9624 ], [ -22.6712, -1.97258, 34.7501 ], [ 41.4229, 7.7238, 35.5313 ], [ 40.975, 6.52236, 34.2675 ], [ 41.9687, 6.7414, 36.9916 ], [ -9.57371, -34.9803, -8.43828 ], [ -7.98157, -35.0042, -9.08566 ], [ -10.3709, -35.6948, -9.73003 ], [ 52.7846, -18.013, -13.2558 ], [ 54.3867, -18.1081, -12.6074 ], [ 51.5253, -19.2255, -12.3036 ], [ 16.1796, 0.597853, 11.8429 ], [ 14.4464, 0.945819, 12.5298 ], [ 16.0647, -1.0565, 11.4003 ], [ -33.9813, -4.20138, 45.6836 ], [ -33.9099, -4.45253, 43.7873 ], [ -32.5738, -5.24913, 46.6317 ], [ 8.06597, -11.1481, -9.47819 ], [ 8.18053, -10.9274, -7.62048 ], [ 9.45551, -10.6613, -10.4332 ], [ 22.2398, 18.1825, 13.9607 ], [ 21.6465, 19.7256, 14.6306 ], [ 22.4547, 18.6217, 11.8607 ], [ 9.73768, 21.0825, -9.40368 ], [ 9.34528, 21.1936, -7.63341 ], [ 8.39167, 20.7434, -10.3804 ], [ 23.1926, 52.1215, 30.2198 ], [ 24.8972, 52.397, 30.9279 ], [ 22.5837, 53.8887, 29.7205 ], [ -6.48787, 6.99209, 3.02503 ], [ -7.62254, 8.45542, 2.1641 ], [ -7.84603, 6.18395, 3.79057 ], [ 14.6052, -29.7283, 15.9338 ], [ 12.7983, -29.5518, 15.7252 ], [ 14.7419, -31.7677, 15.8373 ], [ 1.93716, 17.0717, 42.922 ], [ 2.03628, 15.4197, 43.9291 ], [ 1.91677, 16.9742, 41.2534 ], [ 42.4228, 42.0615, -0.247949 ], [ 43.5975, 42.9646, 0.586161 ], [ 40.9578, 41.7252, 1.30912 ], [ 21.6119, 10.8408, -29.918 ], [ 21.224, 9.11243, -29.9554 ], [ 21.0162, 11.5401, -31.495 ], [ -14.5434, 42.0959, 3.29374 ], [ -16.2349, 41.687, 3.43577 ], [ -14.3235, 43.6131, 4.44434 ], [ 12.0392, -28.0712, 30.9023 ], [ 12.6635, -28.374, 32.6558 ], [ 11.1838, -26.559, 31.1216 ], [ 2.75276, 36.1159, 1.6658 ], [ 0.938368, 36.2207, 2.37342 ], [ 2.76504, 35.6068, -0.024102 ], [ -12.1156, -13.6535, 12.3816 ], [ -10.5634, -14.5701, 12.1026 ], [ -11.9075, -12.3269, 11.1814 ], [ -6.27522, 4.64531, 15.3676 ], [ -4.96684, 4.97023, 16.8311 ], [ -5.38821, 3.3538, 14.2832 ], [ 26.7633, -12.6197, -4.13853 ], [ 25.1706, -13.0413, -4.9906 ], [ 27.944, -13.8146, -5.56992 ], [ 21.5414, 5.62989, 43.7247 ], [ 20.782, 4.83133, 45.3597 ], [ 23.0686, 4.70061, 43.3388 ], [ 14.8095, 25.2758, 47.4479 ], [ 16.3726, 25.7161, 47.9384 ], [ 15.2142, 23.5925, 47.0396 ], [ -16.7038, 9.89829, 21.9693 ], [ -14.7045, 9.6983, 21.5133 ], [ -17.2025, 9.51316, 23.6717 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
5707653317665158669913970685475290637455412368456140366017694293320756169891970635956626114532270863406020313905009863453991127938410744268007885698942403
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.0370332, 0.0491357, 0.114923 ], [ -0.0291437, 0.0148673, -0.0487587 ], [ 0.0675147, -0.0633203, -0.0733897 ], [ -0.0449299, 0.0250799, 0.170583 ], [ 0.00528287, 0.0157356, -0.0208848 ], [ 0.0383035, -0.0410036, -0.155715 ], [ -0.05589, -0.0958483, -0.0527876 ], [ 0.0190559, 0.020862, 0.0640363 ], [ 0.0309101, 0.0675159, -0.0134123 ], [ -0.0138422, 0.0348401, -0.00388147 ], [ -0.00679726, -0.00150364, 0.00425461 ], [ 0.0184705, -0.0371594, 0.00094744 ], [ 0.0183218, -0.0178239, -0.0522677 ], [ 0.00980441, 0.00174487, 0.0140217 ], [ -0.0224205, 0.0205391, 0.045076 ], [ -0.0226965, -0.0727247, 0.00400878 ], [ 0.0349595, 0.0537303, -0.0389921 ], [ -0.0186382, 0.0224707, 0.0413549 ], [ 0.0192149, 0.0527715, -0.0468218 ], [ -0.0145075, -0.03093, -0.0135334 ], [ 0.00987404, -0.0210935, 0.056372 ], [ -0.0542106, 0.00993044, -0.0225901 ], [ -0.00675852, 0.00267755, 0.0210619 ], [ 0.0568451, -0.0130935, 0.00243362 ], [ 0.00126722, 0.0120792, 0.00841518 ], [ 0.00007966, -0.00605381, -0.0017107 ], [ 0.00457, 0.00051719, -0.0176953 ], [ 0.0297506, 0.0313876, -0.00574427 ], [ -0.022916, -0.0218664, -0.014069 ], [ -0.0101641, -0.00988424, 0.016749 ], [ -0.0583016, -0.0343283, -0.03268 ], [ 0.0460656, 0.0180489, 0.0423156 ], [ 0.0153912, 0.0178084, -0.029882 ], [ 0.0516533, -0.0268472, -0.0120163 ], [ -0.0772287, 0.0357159, 0.0322379 ], [ 0.0369935, -0.00710906, -0.0156914 ], [ -0.0160326, -0.0114673, 0.0616406 ], [ -0.0140847, 0.00448274, 0.0127444 ], [ 0.0256667, 0.0164765, -0.0676153 ], [ 0.00692806, -0.109628, 0.00517865 ], [ 0.00656533, 0.0434921, 0.0557307 ], [ -0.0237549, 0.0576655, -0.0720659 ], [ 0.0395836, -0.0376696, 0.00444885 ], [ 0.00768941, 0.00782585, -0.00429292 ], [ -0.0403012, 0.0247807, 0.00593821 ], [ -0.0595441, 0.0415251, -0.0249933 ], [ 0.001374, -0.0278932, 0.00896671 ], [ 0.0594531, -0.0125844, 0.0139788 ], [ -0.024958, -0.0336685, -0.0388147 ], [ 0.00102495, 0.0216515, 0.0432146 ], [ 0.0312196, 0.0101741, -0.00932996 ], [ 0.0120904, -0.0425969, -0.018715 ], [ -0.00546795, 0.0274445, 0.00568184 ], [ -0.00455649, 0.0320588, 0.0143718 ], [ -0.0192206, -0.0261248, 0.00280098 ], [ 0.00140013, 0.00624903, -0.00796014 ], [ 0.0149224, 0.0195455, 0.0136742 ], [ 0.0471371, 0.142189, 0.0975611 ], [ -0.0596453, -0.0363363, 0.0599822 ], [ 0.00015883, -0.114022, -0.159003 ], [ -0.071427, 0.0179685, 0.0247279 ], [ 0.0662351, -0.0304111, -0.0370986 ], [ 0.0180633, 0.0200652, 0.017288 ], [ 0.0815205, -0.0610206, -0.0105873 ], [ -0.00979336, 0.0259052, -0.00417126 ], [ -0.0753308, 0.0339119, 0.00402674 ], [ -0.0564462, 0.0256245, 0.0144272 ], [ 0.0350245, 0.00329117, -0.00686912 ], [ 0.0198552, -0.0273855, -0.00347156 ], [ -0.0122914, 0.00343361, 0.020799 ], [ 0.00589384, -0.029237, -0.0233219 ], [ -0.00383726, 0.026289, 0.00248757 ], [ -0.00953593, -0.0244268, -0.0308974 ], [ 0.0341886, 0.0282955, 0.0341645 ], [ -0.0183648, -0.00302005, -0.0137014 ], [ 0.021776, -0.00031199, -0.016035 ], [ 0.0101539, 0.0297057, -0.00012325 ], [ -0.0319001, -0.0241781, 0.0156695 ], [ -0.0416176, 0.013796, -0.0244707 ], [ 0.0165499, 0.00243895, 0.00742699 ], [ 0.0253073, -0.0211187, 0.0149319 ], [ -0.0447765, 0.0856972, -0.0173785 ], [ 0.0160343, -0.0937029, 0.0240787 ], [ 0.0270973, 0.00928388, -0.00369166 ], [ 0.00009132, -0.0563609, -0.00251024 ], [ 0.00286586, 0.0019468, 0.00119495 ], [ -0.00159825, 0.0625106, 0.00485585 ], [ -0.00994906, -0.0938279, -0.0158513 ], [ 0.0268207, 0.0492843, 0.0181594 ], [ -0.0180335, 0.0422654, -0.00436311 ], [ -0.11344, 0.0622511, 0.00483842 ], [ 0.0999525, -0.0474774, -0.0222609 ], [ 0.0142975, -0.0122453, 0.0219362 ], [ 0.0466966, -0.00429574, 0.00117645 ], [ -0.0417896, 0.0234043, 0.0113249 ], [ -0.00823882, -0.0262342, -0.0239967 ], [ -0.0525953, 0.104093, -0.133538 ], [ 0.0445129, -0.0076418, -0.0168307 ], [ 0.0113902, -0.102907, 0.158384 ], [ 0.0216161, 0.0833941, 0.00835594 ], [ -0.0246569, -0.0597307, -0.0357343 ], [ 0.00770219, -0.0193853, 0.0265699 ], [ -0.0064691, -0.030953, -0.0142898 ], [ -0.00152283, 0.0383336, 0.0192617 ], [ 0.00816987, 0.00540711, 0.00409604 ], [ -0.0126475, 0.0059437, 0.0152347 ], [ -0.0032529, -0.0465305, -0.0239113 ], [ 0.0105727, 0.0342935, 0.00496293 ], [ -0.0269892, 0.00437129, 0.0346137 ], [ 0.00971217, -0.0251725, -0.0244712 ], [ 0.0232012, 0.00910692, -0.00866021 ], [ -0.0312473, -0.035639, 0.00505785 ], [ -0.00318937, 0.00639956, -0.00525656 ], [ 0.0336021, 0.0344546, 0.00700374 ], [ 0.00995885, -0.0635186, 0.0592862 ], [ 0.0254369, 0.0492843, -0.043133 ], [ -0.0345911, 0.0157544, -0.0183839 ], [ -0.021541, 0.0171811, -0.0600733 ], [ 0.0323217, -0.0374267, 0.0211314 ], [ -0.00630683, 0.0128565, 0.032434 ], [ -0.0141336, -0.0437011, -0.00409661 ], [ 0.00491533, 0.0224344, -0.00478163 ], [ 0.00884838, 0.0236409, 0.0113792 ], [ 0.00919096, 0.0247107, 0.027373 ], [ -0.00699757, -0.0206012, -0.0184754 ], [ 0.00018974, 0.00208476, 0.00081067 ], [ -0.00680882, 0.0478184, 0.0800911 ], [ 0.0796188, -0.00115549, -0.0109694 ], [ -0.0649611, -0.0471903, -0.0704431 ], [ -0.0824239, -0.0217592, -0.0149194 ], [ 0.0507785, -0.00430475, 0.0305159 ], [ 0.0323569, 0.0238828, -0.00885541 ], [ -0.0415885, 0.0606625, 0.0299199 ], [ 0.0267553, 0.00160925, 0.00391052 ], [ 0.00349746, -0.0699391, -0.0215018 ], [ 0.0324499, -0.0198748, -0.00342058 ], [ 0.00301038, 0.00039739, 0.035394 ], [ -0.0387933, 0.020499, -0.0282649 ], [ -0.0418794, -0.0188277, 0.0459868 ], [ 0.0103272, 0.00271395, -0.0224495 ], [ 0.0266312, 0.0133985, -0.00881009 ], [ 0.0208021, -0.00076173, -0.104353 ], [ -0.0128512, 0.023337, 0.0166707 ], [ 0.00074405, -0.0199856, 0.0891695 ], [ 0.0856699, 0.0309005, 0.0543025 ], [ -0.0140509, -0.0032304, -0.00564591 ], [ -0.0760687, -0.0229509, -0.0437656 ], [ -0.0213341, 0.0548757, -0.0144542 ], [ 0.00299027, -0.00392974, -0.00048851 ], [ 0.0134926, -0.0481368, 0.0129502 ], [ -0.0204513, 0.0713955, -0.0441648 ], [ 0.0421275, -0.0444959, 0.0184236 ], [ -0.0220297, -0.0288812, 0.0207259 ], [ 0.00265955, -0.0723733, -0.0130985 ], [ -0.00441691, 0.0103275, -0.00224189 ], [ -0.00100924, 0.0539192, 0.0123579 ], [ 0.00505374, -0.00455245, 0.140463 ], [ 0.00316916, 0.0243844, -0.0384085 ], [ -0.0028483, -0.0207948, -0.0995384 ], [ -0.10771, -0.0452247, 0.0278934 ], [ 0.0619029, 0.0468709, 0.0365945 ], [ 0.0445973, -0.0061614, -0.064651 ], [ 0.00341934, 0.0352983, 0.00099041 ], [ -0.00060332, -0.0342321, 0.00142546 ], [ 0.00202457, 0.00821339, -0.00404156 ], [ 0.0428917, 0.0430304, 0.0129942 ], [ -0.0502095, -0.0190008, 0.00252433 ], [ 0.00750444, -0.0328445, -0.0169558 ], [ 0.0179827, -0.0200211, 0.0247297 ], [ 0.00445012, -0.00776565, -0.022261 ], [ -0.0205685, 0.0344746, -0.00149666 ], [ -0.0363554, -0.00030904, 0.0465143 ], [ 0.0367409, -0.00309636, -0.0188627 ], [ -0.0126218, -0.00388845, -0.0373371 ], [ 0.0165868, -0.00979202, 0.0115275 ], [ 0.00150223, -0.0131839, 0.00142772 ], [ -0.0141762, 0.015925, -0.0104652 ], [ 0.036115, -0.00699617, 0.0109413 ], [ -0.024664, -0.00099422, -0.0280747 ], [ -0.0188495, 0.00957881, 0.0205786 ], [ 0.0350022, -0.0483587, -0.0736234 ], [ -0.00315306, 0.00435805, 0.0175042 ], [ -0.0375735, 0.0442001, 0.0604768 ], [ -0.0170745, -0.0219964, 0.00862134 ], [ 0.0138215, 0.018789, -0.0179074 ], [ 0.00128314, 0.0074283, 0.00851856 ], [ -0.0601593, -0.00222385, -0.0102705 ], [ 0.0721607, 0.0459873, 0.0275454 ], [ -0.0135461, -0.0381552, -0.0204212 ], [ 0.0620769, -0.00580601, -0.0341096 ], [ -0.0719927, 0.00342468, 0.0275823 ], [ 0.0196219, -0.00893039, 0.00771551 ] ]
null
[]
null
null
null
-1,103.50018
null
0.056083
0.19566
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:10:25
12251950396044379550998211349988549356330636419814575819655724005974148537603592326211133239522887060497376923137667285932585402653895181857044902094365303
PO_1225195039604437955099821
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
4444634146136719391354104232542378129330449142893871609931457529092409341538562553578413402625984567439923510262097525331748344085588880724302697960801540
CO_4444634146136719391354104
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 23.30089, 0, 0 ], [ -0.000001, 23.30089, 0 ], [ -0.000001, -0.000001, 23.30089 ] ]
[ [ 8.99319, 11.0558, 20.4963 ], [ 8.64772, 10.7626, 22.263 ], [ 8.44725, 9.55747, 19.6009 ], [ 3.97445, 11.8274, 19.3867 ], [ 5.80194, 11.8478, 19.3751 ], [ 3.4338, 13.5403, 19.5493 ], [ 11.0573, 15.7849, 18.241 ], [ 11.554, 14.6033, 16.9074 ], [ 11.0149, 14.8047, 19.7657 ], [ 2.87298, 3.96576, 3.18663 ], [ 1.37712, 3.61372, 2.22809 ], [ 2.45975, 3.43435, 4.88351 ], [ 17.3632, 11.7734, 21.9534 ], [ 18.145, 11.5384, 20.2708 ], [ 16.4673, 13.3634, 21.8017 ], [ 2.31329, 12.7616, 2.19416 ], [ 2.36747, 11.2142, 3.18281 ], [ 3.99453, 13.1388, 1.6995 ], [ 5.40477, 17.3263, 17.9805 ], [ 4.90547, 18.4458, 19.3497 ], [ 7.08215, 16.7218, 18.3708 ], [ 17.1158, 7.27741, 5.67607 ], [ 16.5565, 7.43429, 3.92791 ], [ 15.5884, 7.38266, 6.65144 ], [ 8.07355, 15.6441, 1.18338 ], [ 8.23566, 17.4063, 1.6316 ], [ 9.671, 15.3171, 0.272799 ], [ 16.4725, 16.8801, 12.6963 ], [ 16.0876, 16.7832, 14.4885 ], [ 15.3659, 15.5577, 12.0831 ], [ 19.3624, 21.4511, 10.8977 ], [ 20.7597, 20.3784, 11.312 ], [ 17.969, 20.3045, 11.1704 ], [ 2.89206, 19.7172, 8.473 ], [ 4.63294, 20.2614, 8.50225 ], [ 2.57047, 19.2257, 6.67547 ], [ 1.87073, 18.1954, 3.65751 ], [ 2.49188, 19.0822, 2.19511 ], [ 2.86307, 16.6813, 3.76994 ], [ 21.9273, 6.35595, 0.107153 ], [ 22.0496, 8.1445, 0.441343 ], [ 20.4541, 6.08506, 22.3858 ], [ 7.59602, 6.7068, 17.1537 ], [ 8.5622, 5.22796, 16.6705 ], [ 5.92679, 6.33366, 16.4478 ], [ 12.8829, 12.2808, 8.87642 ], [ 12.8583, 13.3545, 7.39636 ], [ 14.7282, 11.911, 9.00817 ], [ 9.73565, 10.2584, 3.15102 ], [ 8.12764, 9.56293, 2.59182 ], [ 9.55804, 12.0188, 3.50598 ], [ 21.4668, 14.5903, 8.19409 ], [ 25.1698, 16.8788, 10.8776 ], [ 21.2327, 15.74, 6.78008 ], [ 4.88372, 3.80091, 10.6394 ], [ 5.40942, 2.46819, 11.7452 ], [ 3.32972, 3.17881, 9.74126 ], [ 13.9889, 7.95709, 1.49033 ], [ 13.3824, 9.09923, 2.75905 ], [ 14.4386, 9.04676, 0.092236 ], [ 20.4743, 2.48364, 17.4305 ], [ 19.5875, 3.70288, 18.4629 ], [ 19.1847, 2.06136, 16.196 ], [ 14.0305, 8.03754, 15.7687 ], [ 12.362, 7.49283, 16.2099 ], [ 14.6081, 6.86543, 14.472 ], [ 21.486, 15.0266, 14.723 ], [ 20.3172, 15.5192, 13.3953 ], [ 23.0659, 14.6532, 13.9252 ], [ 11.7532, 23.0111, 11.2347 ], [ 13.148, 22.3909, 10.2408 ], [ 11.383, 21.6056, 12.3315 ], [ 7.77211, 22.4692, 7.69829 ], [ 8.23496, -0.271326, 9.36278 ], [ 9.34847, 21.8098, 7.09761 ], [ 2.53991, 9.11006, 5.74838 ], [ 0.699277, 9.45305, 5.46836 ], [ 2.72867, 7.31189, 5.7177 ], [ 10.9108, 7.01391, 8.27324 ], [ 9.36635, 6.74601, 9.20532 ], [ 10.7924, 8.89938, 7.83053 ], [ 10.8657, 3.16735, 4.17934 ], [ 11.8228, 4.27546, 3.10253 ], [ 10.7491, 4.16806, 5.72541 ], [ 19.1569, 2.80699, 7.28526 ], [ 17.848, 1.76525, 7.98837 ], [ 18.3279, 4.36299, 6.75434 ], [ 9.32602, 17.9963, 13.0266 ], [ 9.33713, 17.0918, 11.4559 ], [ 9.7352, 16.673, 14.2335 ], [ 18.8431, 22.813, 2.56769 ], [ 18.6026, 1.30723, 2.71775 ], [ 18.4734, 22.3803, 0.815803 ], [ 9.27389, 17.3612, 6.67216 ], [ 8.24237, 17.1884, 5.16996 ], [ 8.61527, 16.1113, 7.82091 ], [ 14.8713, 4.91307, 11.5964 ], [ 14.4977, 3.1368, 11.8555 ], [ 13.7015, 5.48778, 10.3268 ], [ 19.1367, 17.4776, 4.65915 ], [ 19.5854, 19.2325, 4.72595 ], [ 19.7822, 16.7513, 3.10823 ], [ 21.7499, 17.5686, 20.3024 ], [ 22.1932, 16.7727, 18.7248 ], [ 21.5425, 16.2179, 21.6217 ], [ 0.934463, 2.06672, 7.68322 ], [ 22.3995, 2.25195, 7.61634 ], [ 1.29926, 0.331735, 8.09284 ], [ 13.2209, 20.18, 0.925623 ], [ 11.7644, 19.877, 1.97326 ], [ 14.2071, 21.3969, 1.86266 ], [ 17.4746, 11.5786, 10.547 ], [ 18.9246, 12.4236, 9.75019 ], [ 17.9082, 9.80481, 10.6487 ], [ 3.31891, 16.5304, 12.1276 ], [ 3.74579, 17.4004, 13.7801 ], [ 4.76721, 17.0237, 11.1032 ], [ 8.00571, 2.56444, 22.7165 ], [ 9.22519, 2.68652, 21.399 ], [ 8.93764, 3.02414, 0.917685 ], [ 13.3534, 1.39292, 20.6675 ], [ 13.4064, 23.1911, 21.6853 ], [ 11.701, 1.33915, 19.9293 ], [ 21.453, 14.3194, 0.602975 ], [ 19.9226, 13.385, 23.3979 ], [ 23.0152, 13.4557, 0.97622 ], [ 17.1024, 6.04775, 19.881 ], [ 16.396, 7.26585, 18.7107 ], [ 15.7996, 4.79381, 20.0796 ], [ 12.8467, 13.487, 13.7467 ], [ 12.7007, 13.2736, 11.8034 ], [ 13.875, 12.2103, 14.6665 ], [ 0.520654, 8.23419, 18.5751 ], [ 23.6831, 7.05437, 19.9607 ], [ 1.85774, 9.41845, 19.0412 ], [ 16.3797, 0.536199, 14.2118 ], [ 17.471, 23.8071, 12.7426 ], [ 16.1058, 22.0637, 14.514 ], [ 3.08026, 1.66599, 20.2591 ], [ 2.33697, 3.00232, 19.3005 ], [ 4.59494, 2.28271, 21.0474 ], [ 21.9664, 7.29133, 10.5109 ], [ 23.0094, 8.02321, 9.22007 ], [ 21.7253, 5.57722, 9.9904 ], [ 14.5101, 15.7087, 5.54166 ], [ 13.3761, 17.0314, 6.02652 ], [ 16.2254, 16.3856, 5.7517 ], [ 10.3329, 2.23974, 16.0878 ], [ 9.16132, 0.879517, 15.7368 ], [ 11.5884, 1.98088, 14.79 ], [ 5.82294, 7.43494, 0.915283 ], [ 5.81983, 6.88142, 22.4699 ], [ 4.78165, 6.1743, 1.77916 ], [ 7.70849, 13.7883, 10.1168 ], [ 8.48375, 12.3229, 10.8663 ], [ 5.94675, 13.4798, 10.3599 ], [ 3.22323, 4.5944, 15.6027 ], [ 1.83365, 5.75347, 15.5645 ], [ 3.25844, 3.71804, 14.026 ], [ 5.83884, 22.4681, 13.9826 ], [ 6.59329, 20.8472, 14.2998 ], [ 5.00056, 22.9392, 15.5218 ], [ 7.7367, 20.7848, 1.79264 ], [ 7.51157, 21.6175, 0.18859 ], [ 7.69491, 22.1281, 3.01025 ], [ 0.678727, 21.8974, 15.9677 ], [ 22.433, -0.446969, 16.0741 ], [ 1.15039, 21.548, 17.6733 ], [ 14.5227, 19.4931, 17.2607 ], [ 15.3344, 20.4843, 18.5611 ], [ 13.4705, 18.2638, 18.1143 ], [ 15.187, 22.2864, 6.96299 ], [ 13.8778, 23.2759, 6.19506 ], [ 16.6624, 22.516, 5.90805 ], [ 13.7298, 14.9285, 0.066529 ], [ 14.7057, 14.1172, 1.36783 ], [ 13.8881, 16.6889, 0.536702 ], [ 19.5561, 11.1921, 17.599 ], [ 20.8618, 9.91506, 17.6279 ], [ 20.1315, 12.4337, 16.3866 ], [ 21.3377, 10.6584, 4.72761 ], [ 20.2367, 9.27795, 5.15032 ], [ 21.054, 12.0379, 6.01568 ], [ 2.88872, 20.1606, 21.6753 ], [ 2.64939, 21.9149, 21.2487 ], [ 1.45924, 19.0852, 21.4914 ], [ 18.2513, 21.5062, 20.6231 ], [ 19.1119, 19.9174, 20.278 ], [ 19.4864, 22.7595, 20.1427 ], [ 7.04218, 8.33086, 11.5773 ], [ 6.03496, 6.95528, 12.2368 ], [ 8.66666, 8.18595, 12.3529 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7193861419320364846554064010706845547836280677504612932036100410522116136351710254618617815244240641082768361914663499923888319210600208137778357371532624
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.00220294, -0.00138665, 0.00052524 ], [ 0.00410195, -0.00268079, -0.00489287 ], [ 0.00716192, -0.0045641, 0.00045456 ], [ -0.00228455, -0.00071728, -0.00443107 ], [ -0.00160029, 0.00375332, 0.00437999 ], [ 0.00171919, 0.00385727, -0.00074539 ], [ -0.00203446, -0.00432448, -0.00459421 ], [ -0.00165159, 0.00589498, 0.00618247 ], [ 0.00234636, -0.00621605, -0.00267644 ], [ 0.00007135, -0.00451776, 0.00014119 ], [ -0.00171719, 0.00408707, -0.00290304 ], [ -0.00000617, -0.00733454, 0.00119031 ], [ -0.00008045, 0.00734076, -0.00102663 ], [ 0.00029012, -0.00151571, 0.00248701 ], [ -0.00379688, -0.00784373, -0.00354446 ], [ 0.00549313, -0.00010884, 0.00213554 ], [ 0.00755242, 0.00107163, 0.00166512 ], [ 0.00998071, -0.00360606, -0.00740582 ], [ -0.00019529, 0.00055745, -0.00807277 ], [ -0.00279272, -0.00051492, 0.00104096 ], [ -0.00070732, 0.00167163, -0.00249549 ], [ -0.00301613, -0.00618407, -0.00098277 ], [ -0.00221321, -0.00136096, -0.00059473 ], [ 0.0018177, 0.00385705, 0.00055321 ], [ 0.0225402, -0.00598212, -0.0109371 ], [ -0.00849319, 0.00309944, -0.00695405 ], [ -0.0184015, -0.00191202, 0.0164002 ], [ 0.00080391, 0.00027187, 0.0078014 ], [ 0.00163436, 0.0110293, -0.0082154 ], [ 0.0115634, 0.00639666, -0.00050011 ], [ -0.0011789, -0.00563485, -0.00245091 ], [ 0.00521444, 0.00282899, -0.00125563 ], [ -0.00012976, -0.0055524, -0.00491787 ], [ -0.00077918, -0.00603185, -0.0127923 ], [ 0.00202665, 0.00864418, -0.00618419 ], [ -0.00210825, 0.00490145, 0.011359 ], [ 0.00646699, 0.0059758, 0.00744938 ], [ 0.00232834, 0.00232754, -0.00159432 ], [ -0.0083852, -0.00611683, -0.00500257 ], [ 0.0064021, -0.00347864, 0.00167539 ], [ -0.00542038, -0.00450524, 0.0005139 ], [ -0.00689355, 0.0079239, 0.00038993 ], [ 0.00097501, 0.00183631, -0.00239174 ], [ 0.00074272, 0.00052671, 0.0041932 ], [ 0.0036099, 0.00080585, 0.00660768 ], [ 0.00215184, -0.00940124, -0.00608194 ], [ 0.00246471, 0.00657301, 0.00145953 ], [ -0.00611495, 0.0002464, 0.00917283 ], [ 0.00030145, 0.00212392, 0.00304786 ], [ 0.00199509, -0.00115863, 0.00487516 ], [ -0.00820377, 0.00278212, -0.00146134 ], [ 0.00708955, -0.00790246, 0.00533799 ], [ 0.00153483, 0.00979436, 0.0192912 ], [ -0.00123314, -0.00798082, 0.0181756 ], [ -0.021987, -0.0105039, -0.00816034 ], [ 0.0032189, -0.00986891, -0.0065053 ], [ 0.0225343, 0.0106847, 0.0108441 ], [ 0.0129871, -0.0024046, 0.00125519 ], [ -0.0139775, 0.00130215, -0.00511853 ], [ 0.00511955, -0.00470124, 0.00133498 ], [ -0.00489786, -0.00202147, -0.00136197 ], [ 0.000372, 0.00543678, -0.00131615 ], [ -0.00115564, -0.00140917, 0.00304913 ], [ 0.00250292, -0.00008556, 0.00289843 ], [ -0.0004868, 0.00035592, -0.00015357 ], [ -0.00313834, 0.00231183, -0.00089158 ], [ 0.00280493, 0.00749116, -0.00045765 ], [ 0.00152589, -0.00357253, -0.00201247 ], [ -0.00784343, -0.00607073, -0.00321298 ], [ 0.00006583, -0.00325427, 0.00135416 ], [ 0.00093634, 0.00210346, 0.00013323 ], [ -0.00068975, -0.00261853, 0.00056171 ], [ -0.00325228, 0.00062971, 0.00058425 ], [ 0.0007547, 0.0042343, -0.00147877 ], [ -0.00421933, -0.00563677, 0.0017295 ], [ -0.00690674, -0.00226559, 0.0076648 ], [ 0.00682518, 0.00276201, 0.00275092 ], [ 0.0026314, 0.00168433, -0.00610863 ], [ 0.00235212, 0.0406065, -0.012759 ], [ -0.00563449, -0.00012002, -0.00304019 ], [ 0.00820136, -0.0472782, 0.00899093 ], [ 0.00883374, 0.00137765, 0.00551216 ], [ 0.00380404, 0.00265412, -0.00184105 ], [ -0.00637863, -0.00173947, -0.00734494 ], [ -0.00359405, 0.00132275, -0.00289496 ], [ 0.00497548, 0.00081521, 0.00557094 ], [ 0.00389015, 0.0025029, -0.00019446 ], [ -0.0053892, -0.00256583, 0.00814767 ], [ 0.00178438, 0.00085773, 0.0007612 ], [ 0.00035791, 0.0121499, -0.00561624 ], [ -0.00905832, 0.00319602, -0.00037442 ], [ 0.00582245, -0.00195609, -0.00025459 ], [ 0.00317476, -0.00188158, 0.00042045 ], [ -0.00443791, 0.00257579, -0.0105652 ], [ 0.00700637, -0.00093344, 0.0100909 ], [ 0.0025845, -0.00728592, -0.00261413 ], [ -0.00214895, -0.00896042, -0.00342723 ], [ 0.00244265, 0.00797448, 0.00202431 ], [ -0.00556863, 0.00310275, 0.00040714 ], [ -0.00488926, 0.00625059, -0.00639605 ], [ 0.00271341, -0.00254189, -0.00707897 ], [ 0.00674005, 0.00207728, 0.00221938 ], [ 0.00371163, 0.00199705, -0.00261023 ], [ -0.00705165, -0.00061169, 0.00195773 ], [ 0.00556293, 0.00033639, -0.00144186 ], [ 0.00370191, 0.00166866, 0.00486646 ], [ -0.00084268, -0.00370888, -0.0002982 ], [ -0.0029983, -0.00463531, -0.00364489 ], [ 0.00160457, 0.00721249, 0.00492327 ], [ -0.00271038, 0.00600522, -0.00380224 ], [ 0.00223782, -0.00945141, -0.00017962 ], [ 0.00311795, -0.0121068, -0.00488996 ], [ 0.00337051, 0.0084068, -0.00322405 ], [ 0.00489176, 0.00830725, 0.00135876 ], [ 0.0202658, 0.00167456, 0.0038995 ], [ -0.0285282, -0.00595442, -0.0145593 ], [ 0.00074767, -0.00211607, -0.0023081 ], [ -0.00172693, -0.00647391, -0.0008637 ], [ 0.00035537, 0.00605405, -0.0017421 ], [ -0.0081814, 0.00045339, 0.00320167 ], [ -0.00199814, 0.00290211, 0.00591918 ], [ 0.00213443, -0.00181067, -0.00061175 ], [ 0.00930324, -0.00170166, -0.0126057 ], [ -0.0410584, 0.0311848, -0.0156504 ], [ 0.0220204, -0.0146389, 0.00722383 ], [ 0.0021594, -0.0131627, 0.00708375 ], [ 0.00047364, -0.00321971, 0.00230567 ], [ 0.00225588, -0.00162238, -0.00126251 ], [ -0.00094193, -0.00047006, 0.00152649 ], [ -0.00628443, -0.0100855, -0.00189196 ], [ 0.00991599, -0.0154281, 0.037866 ], [ -0.0141736, 0.00829163, -0.0335638 ], [ 0.00307463, -0.00929989, -0.00048909 ], [ -0.00199999, 0.00670268, -0.0008816 ], [ -0.00195112, 0.0007773, -0.00180272 ], [ 0.00417705, 0.00397332, -0.00407269 ], [ 0.00260356, -0.00149651, 0.00524899 ], [ -0.00486664, 0.00153215, 0.00763516 ], [ 0.00116724, -0.00622982, 0.00692149 ], [ 0.00112289, 0.00040332, -0.00809426 ], [ 0.00129596, 0.00457712, 0.00281811 ], [ -0.00084639, 0.00058639, -0.00007305 ], [ 0.00190487, 0.00313369, 0.00126675 ], [ -0.00224101, -0.00117928, 0.00045127 ], [ 0.00134892, 0.00267897, -0.00097483 ], [ -0.00183668, 0.00197406, -0.00068462 ], [ -0.00320474, -0.00335877, -0.00489423 ], [ -0.00522934, -0.00762473, -0.00430733 ], [ -0.00087766, 0.00697974, -0.00037138 ], [ 0.00386136, 0.00234873, 0.00477513 ], [ -0.0032182, -0.00198378, -0.0143941 ], [ 0.00363846, 0.00394434, 0.0121421 ], [ 0.0034395, 0.0050345, 0.00192982 ], [ -0.00407456, -0.00029315, 0.00407623 ], [ 0.00180978, 0.00194861, -0.00452204 ], [ -0.00344244, -0.00978676, -0.00320762 ], [ 0.00198004, 0.00018025, 0.00930925 ], [ -0.00691848, 0.0039078, 0.00051243 ], [ -0.00610027, 0.00415389, -0.00545331 ], [ 0.00892292, 0.00274831, 0.00277196 ], [ 0.00369261, -0.00181686, -0.00041815 ], [ -0.00929903, -0.0024886, -0.00096217 ], [ 0.00285745, 0.00004065, 0.00224061 ], [ -0.00116503, 0.00015174, 0.0049738 ], [ -0.00283781, 0.00161722, 0.00127054 ], [ -0.00204754, -0.00733837, -0.00937924 ], [ 0.00734027, 0.0012872, 0.00465917 ], [ -0.0029417, 0.00095795, 0.00257508 ], [ 0.0020656, 0.002267, 0.00425822 ], [ 0.00138771, -0.00056902, -0.00223286 ], [ -0.00171532, 0.00136261, -0.0040613 ], [ -0.00380675, 0.00086328, 0.00003097 ], [ -0.00057831, 0.00498261, -0.00445739 ], [ -0.00362794, -0.00648409, -0.00294736 ], [ 0.00126634, 0.00716777, 0.00116124 ], [ -0.00907253, -0.00081364, 0.0057136 ], [ 0.00087849, 0.00261798, -0.00251824 ], [ -0.00291399, -0.00611811, -0.00685533 ], [ 0.00328801, -0.00101713, 0.00377254 ], [ -0.00050747, 0.00295831, 0.00067092 ], [ -0.00380096, -0.00522973, 0.00618302 ], [ -0.0063899, 0.00627715, 0.00296813 ], [ 0.00910183, 0.0016619, 0.00108474 ], [ 0.0329585, -0.0104315, 0.00891522 ], [ -0.0118202, 0.00459499, -0.00065781 ], [ -0.0250027, 0.00206159, -0.00829276 ], [ 0.00377477, 0.00111759, 0.00392077 ], [ 0.00467314, -0.00105772, 0.00422481 ], [ -0.00532627, 0.00159843, -0.00704545 ], [ 0.00539006, 0.00450907, -0.00078261 ], [ 0.00056629, 0.00335036, -0.00734605 ], [ -0.00144084, -0.00061146, 0.0119282 ] ]
null
[]
null
null
null
-1,103.75213
null
0.009382
0.053882
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:21:07
5782494933025092956323779388361499079140996907454377843264045620518394823711066787834805017361193343460901047316459204724187053034385791808855956858836903
PO_5782494933025092956323779
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
4552441655429609930712506625488411592018002120422480698750150434517170407262258892952779879519511475992715465435922924770265984954358273581963697816557677
CO_4552441655429609930712506
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 25.0108, 0, 0 ], [ -0.000001, 25.0108, 0 ], [ -0.000001, -0.000001, 25.0108 ] ]
[ [ 12.5475, 23.7711, 4.74748 ], [ 12.1749, 23.7221, 2.92672 ], [ 12.1542, 0.371657, 5.41534 ], [ 24.4268, 4.58375, 15.3115 ], [ 24.3496, 3.18563, 14.2453 ], [ 22.7252, 5.09867, 15.2704 ], [ 15.9778, 23.5575, 17.9309 ], [ 15.7756, 22.3591, 16.6663 ], [ 15.5238, 22.6325, 19.4612 ], [ 21.8075, 12.8993, 0.117833 ], [ 21.3872, 11.1709, -0.723242 ], [ 23.4593, 13.2128, -0.528347 ], [ 16.5303, 12.5006, 22.9126 ], [ 16.3301, 10.7058, 22.8423 ], [ 14.8686, 13.1518, 22.6495 ], [ 2.63515, 15.4104, 4.66128 ], [ 2.03129, 13.8973, 4.02363 ], [ 1.17882, 16.0288, 5.5657 ], [ 20.4421, 17.2267, 21.9329 ], [ 20.2672, 17.3645, 23.7182 ], [ 20.2104, 18.8655, 21.0919 ], [ 2.37411, 6.38548, 9.78337 ], [ 1.89854, 5.84493, 11.4021 ], [ 2.89493, 5.07907, 9.15453 ], [ 7.41616, 10.7367, 8.96647 ], [ 7.62957, 12.0217, 10.8167 ], [ 6.08953, 9.56485, 9.55369 ], [ 10.1083, 6.78569, 21.4214 ], [ 9.11201, 6.2291, 23.1464 ], [ 8.67989, 7.5959, 20.6946 ], [ 4.90737, 8.78358, 15.0687 ], [ 4.73781, 7.26514, 14.1601 ], [ 3.04258, 9.53943, 15.2571 ], [ 16.9256, 12.0593, 7.60954 ], [ 16.7315, 12.4121, 5.95176 ], [ 13.7601, 15.0825, 7.0619 ], [ 7.61962, 20.5498, 1.05004 ], [ 8.22382, 20.2302, 2.68735 ], [ 8.91519, 21.2236, 25.072 ], [ 23.0013, 22.6431, 0.7119 ], [ 24.7647, 22.698, 1.18818 ], [ 22.9307, 22.5044, 23.9301 ], [ 10.091, 1.69677, 19.3245 ], [ 10.5445, 3.29678, 19.8706 ], [ 11.4048, 1.06987, 18.4118 ], [ 23.3755, 0.321011, 12.1926 ], [ -0.169065, 24.4056, 11.6146 ], [ 22.9172, 1.34114, 10.5888 ], [ 1.64734, 11.3476, 22.7487 ], [ 1.54971, 11.3484, 20.9913 ], [ 2.89579, 12.5163, 23.1436 ], [ 17.7316, 3.20591, 20.7465 ], [ 16.554, 1.32319, 22.064 ], [ 17.5598, 2.62041, 19.3412 ], [ 8.34507, 7.3731, 4.61799 ], [ 8.0859, 8.3814, 6.08561 ], [ 6.88983, 7.33212, 3.54838 ], [ 5.59921, 2.27185, 15.508 ], [ 7.25475, 2.51469, 14.8608 ], [ 5.48192, 3.10975, 17.0798 ], [ 16.4379, 20.6142, 12.081 ], [ 16.358, 19.1855, 13.2794 ], [ 14.8195, 21.2389, 11.85 ], [ 0.729028, 11.6825, 15.1318 ], [ 0.42308, 11.4182, 13.3834 ], [ 24.0461, 11.3911, 15.8605 ], [ 2.23361, 23.8255, 17.996 ], [ 3.11492, -0.452956, 16.5745 ], [ 1.59645, 22.225, 17.3252 ], [ 7.42176, 3.30782, 7.19046 ], [ 7.82128, 4.44112, 5.77778 ], [ 5.78762, 2.29302, 6.75985 ], [ 17.5786, 2.90625, 15.9529 ], [ 18.5753, 4.28559, 15.4344 ], [ 17.6367, 1.97266, 14.5442 ], [ 6.31472, 3.01975, -0.08618 ], [ 3.64287, 3.05791, 25.5629 ], [ 5.87934, 1.63097, 23.8057 ], [ 1.25043, 9.36135, 4.70081 ], [ 25.4217, 8.71783, 5.78512 ], [ 1.70101, 10.4849, 5.49342 ], [ 10.2705, 19.8835, 8.95333 ], [ 10.5675, 21.0676, 7.6828 ], [ 11.0723, 20.6547, 10.8322 ], [ 19.6806, 8.47496, 14.6696 ], [ 18.4039, 8.5713, 13.4194 ], [ 18.9301, 9.27474, 16.1477 ], [ 0.762868, 6.01219, 20.0168 ], [ -2.13151, -0.15382, 25.952 ], [ 0.662376, 4.99744, 18.511 ], [ 15.2673, 7.18922, 24.5425 ], [ 13.6371, 7.88535, 24.2422 ], [ 15.295, 6.16587, 23.1186 ], [ 20.5724, 8.4035, 20.2761 ], [ 22.2258, 7.95495, 19.8702 ], [ 20.011, 6.63056, 20.6822 ], [ 19.2543, 17.1027, 15.3869 ], [ 20.3276, 16.6503, 16.6499 ], [ 17.2791, 14.198, 16.1488 ], [ 6.91841, 23.329, 21.7961 ], [ 7.70741, 24.6644, 21.0636 ], [ 5.3813, 23.0614, 20.6074 ], [ 7.0856, 9.66459, -0.004556 ], [ 5.80315, 9.50355, 23.7347 ], [ 8.4112, 10.5853, -0.715047 ], [ 6.60242, 16.6115, 8.86679 ], [ 8.14584, 17.4906, 8.57701 ], [ 5.42107, 17.3228, 7.58319 ], [ 15.947, 15.0705, 2.61133 ], [ 17.2542, 15.8118, 3.36371 ], [ 16.6571, 14.8117, 1.08416 ], [ 21.7588, 12.774, 6.07023 ], [ 20.3288, 12.3621, 7.19954 ], [ 21.9152, 11.7279, 4.618 ], [ 18.2731, 6.30959, 7.26778 ], [ 17.6432, 8.16651, 7.17898 ], [ 18.3038, 5.73537, 5.60874 ], [ 23.2337, 18.9098, 11.235 ], [ 22.0051, 19.8691, 10.6056 ], [ 22.6656, 18.1992, 14.0027 ], [ 14.886, 18.8238, 21.7517 ], [ 15.6818, 17.0682, 21.7584 ], [ 13.6444, 18.5729, 23.1057 ], [ 10.4683, 20.2859, 14.3894 ], [ 10.0812, 21.958, 14.038 ], [ 8.9869, 19.4689, 13.8556 ], [ 2.49801, 16.0084, 18.0399 ], [ 1.48852, 14.5769, 17.3094 ], [ 2.45979, 17.0967, 16.8856 ], [ 3.72875, 20.0034, 13.5559 ], [ 5.05781, 18.7193, 13.8174 ], [ 3.15033, 19.4825, 12.0343 ], [ 12.2188, 8.88123, 11.3137 ], [ 10.7439, 8.25087, 10.5287 ], [ 13.1857, 9.75466, 9.8398 ], [ 8.3341, 15.9398, 17.4496 ], [ 8.87636, 16.4486, 15.8224 ], [ 6.62951, 15.1527, 17.3804 ], [ 10.952, 14.0079, 22.2099 ], [ 9.38984, 14.5769, 21.617 ], [ 10.7362, 13.2147, 23.7548 ], [ 5.04252, 15.5465, 24.4081 ], [ 3.95265, 16.0196, 0.728844 ], [ 5.56596, 17.0512, 23.6925 ], [ 10.1201, 10.7904, 16.1909 ], [ 10.9388, 10.0462, 14.6959 ], [ 8.43664, 10.1612, 16.2746 ], [ 0.331025, 4.36516, 1.53125 ], [ -0.380924, 5.85769, 0.498517 ], [ 24.5745, 4.19052, 2.88216 ], [ 8.71327, 0.797224, 11.8721 ], [ 8.46986, 1.5202, 10.0437 ], [ 10.2791, 1.33989, 12.4269 ], [ 14.6169, 2.89479, 11.2542 ], [ 14.5059, 4.68102, 11.5824 ], [ 14.7555, 2.81051, 9.51168 ], [ 15.8995, 23.4807, -0.263982 ], [ 16.5552, 21.795, 24.2884 ], [ 17.0062, 23.909, 1.36174 ], [ 1.15775, 12.8471, 10.4135 ], [ -0.091515, 14.1234, 10.123 ], [ 2.72293, 13.7355, 10.5724 ], [ 22.8136, 3.26797, 6.95701 ], [ 21.0607, 3.87499, 7.20209 ], [ 23.8314, 4.82827, 7.77204 ], [ 10.5926, 16.0311, 2.98344 ], [ 10.2323, 16.3752, 1.24473 ], [ 12.7111, 16.996, 2.96733 ], [ 13.4577, 4.53191, 4.29458 ], [ 13.2784, 6.3197, 4.04694 ], [ 13.5363, 4.12403, 2.61286 ], [ 13.2185, 15.2708, 9.97151 ], [ 13.3874, 17.1013, 9.9302 ], [ 11.4792, 15.0927, 9.19431 ], [ 18.9593, 23.1655, 7.0677 ], [ 13.8782, 22.1669, 3.48183 ], [ 18.0849, 23.3738, 8.53164 ], [ 3.57734, 23.9369, 3.2609 ], [ 3.77124, 22.6346, 2.2464 ], [ 4.5724, 0.236204, 2.46838 ], [ 22.1985, 24.046, 20.7118 ], [ 22.8269, 24.291, 18.9865 ], [ 20.5937, 24.6983, 20.3938 ], [ 19.9742, 18.69, 3.27972 ], [ 21.3457, 19.7086, 2.62156 ], [ 19.6836, 19.8118, 5.17533 ], [ 3.05315, 24.428, 9.13133 ], [ 2.59688, 22.9793, 8.27007 ], [ 4.53124, 24.1149, 9.94115 ], [ 17.0229, 12.2043, 16.7211 ], [ 16.0263, 12.6676, 18.6301 ], [ 6.26859, 12.5121, 15.2563 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11373734664358267628689447165057579857708796988117275712043074668448186738709666810990065017055230316158068142895264404409054906900176840893069848733723755
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.00125947, -0.0846056, -0.0615506 ], [ -0.032866, 0.0344073, 0.00542196 ], [ 0.0117746, 0.0457771, 0.0108622 ], [ 0.0151713, 0.020191, 0.00607524 ], [ 0.00428416, -0.0414174, -0.0218067 ], [ -0.0189816, 0.0197917, 0.00514095 ], [ -0.00662346, 0.0110928, 0.0477405 ], [ 0.0018953, -0.0255136, -0.0291069 ], [ 0.00276769, 0.00338434, -0.0155858 ], [ -0.0192245, -0.0584208, -0.0177323 ], [ 0.0107046, 0.0580929, 0.0211332 ], [ 0.00709674, -0.00240614, -0.00521373 ], [ -0.00495835, 0.0111727, -0.00199331 ], [ 0.00562596, -0.00586217, 0.00185401 ], [ -0.00816687, -0.00338982, -0.00300087 ], [ 0.00220225, 0.0406397, 0.0127468 ], [ -0.0105097, -0.035449, -0.0155336 ], [ 0.00009597, -0.00156816, -0.00091684 ], [ 0.00164655, 0.0190472, -0.0229561 ], [ -0.001856, 0.00192424, 0.0058315 ], [ 0.00010273, -0.0189953, 0.0156051 ], [ -0.0774635, 0.204671, 0.0852381 ], [ -0.0149555, 0.00050749, 0.0280909 ], [ 0.0917474, -0.209033, -0.111146 ], [ -0.00526045, 0.0399769, 0.097828 ], [ -0.010675, -0.0626419, -0.0895742 ], [ 0.00952155, 0.0143946, -0.00504871 ], [ -0.0379482, -0.0308921, 0.0800373 ], [ 0.0410935, 0.0167895, -0.0625031 ], [ -0.00199611, 0.00872022, -0.0161901 ], [ -0.0459222, 0.0451733, 0.0252365 ], [ 0.00043012, -0.0189569, -0.0134164 ], [ 0.0474131, -0.0174703, -0.00120018 ], [ -0.0185706, -0.0100984, 0.0614278 ], [ -0.00333569, 0.0106143, -0.0745131 ], [ 0.0280018, -0.0272964, 0.0531966 ], [ -0.0306349, -0.00664802, 0.00180066 ], [ 0.0100538, -0.00972124, 0.0163383 ], [ 0.0142148, 0.0131818, -0.0188228 ], [ 0.0046871, 0.113918, 0.0411083 ], [ 0.0191733, -0.015044, 0.00709234 ], [ -0.00442923, -0.00199974, -0.0523286 ], [ -0.0535324, -0.0162098, 0.0165145 ], [ 0.00910851, 0.042156, 0.0132791 ], [ 0.0485462, -0.0232411, -0.0303117 ], [ -0.00597656, 0.0346728, -0.045352 ], [ -0.00523778, 0.0010584, 0.00240452 ], [ 0.0105373, -0.0327827, 0.0406282 ], [ -0.0179861, -0.0238504, 0.020699 ], [ -0.00423958, -0.00473777, -0.0288366 ], [ 0.0259298, 0.0297634, 0.00826975 ], [ -0.021495, 0.014626, 0.323614 ], [ 0.0526055, 0.0831127, -0.056128 ], [ -0.0340677, -0.100003, -0.254488 ], [ 0.0159569, -0.0169203, -0.00730295 ], [ -0.00888838, 0.0114035, 0.00095693 ], [ -0.00324473, 0.0154298, -0.00138662 ], [ -0.0204933, -0.00152792, -0.00472505 ], [ 0.0051054, -0.00341329, -0.00263604 ], [ 0.0017523, 0.00845103, 0.0130199 ], [ 0.0243884, -0.0276843, 0.0119237 ], [ 0.010257, 0.0148478, -0.0103768 ], [ -0.0310523, 0.0114832, 0.00154746 ], [ -0.0273287, -0.0121106, 0.0416222 ], [ 0.00135457, 0.010198, -0.0281108 ], [ 0.0186823, -0.00223842, -0.00474022 ], [ -0.00599173, -0.0219989, -0.00390471 ], [ 0.00179066, 0.00235676, 0.00140728 ], [ 0.00835917, 0.0150168, 0.00428832 ], [ -0.0534998, -0.0511981, -0.00523897 ], [ 0.00069721, 0.00428166, 0.00497362 ], [ 0.0519022, 0.0338631, 0.0104511 ], [ 0.00061163, 0.0377315, 0.0530226 ], [ 0.00848337, 0.0291939, 0.00265257 ], [ -0.00676911, -0.0574418, -0.0648919 ], [ -0.11644, -0.0100245, 0.0291825 ], [ 0.0909754, 0.0202504, -0.0199089 ], [ 0.0160918, 0.00076296, -0.00503779 ], [ 0.0268647, -0.184532, -0.392722 ], [ -0.170198, -0.144466, 0.191465 ], [ 0.14485, 0.329524, 0.205098 ], [ 0.0414614, 0.014539, 0.0967786 ], [ 0.00845339, 0.0235077, -0.0162163 ], [ -0.039761, -0.0330443, -0.0793364 ], [ 0.0116107, -0.0179408, 0.00988462 ], [ -0.00683329, 0.00643225, -0.00846903 ], [ 0.00261572, 0.00473425, -0.0048493 ], [ 0.0036496, 0.00734433, 0.0109306 ], [ -0.00828843, -0.0772842, -0.00823809 ], [ -0.00247144, 0.00000636, -0.00409463 ], [ -0.00643837, 0.0154727, 0.0214363 ], [ -0.0130477, 0.0118433, 0.00732332 ], [ 0.0184384, -0.0308771, -0.0343113 ], [ -0.0419894, -0.0414793, 0.0209612 ], [ 0.0468691, -0.00071403, -0.00969934 ], [ -0.0018085, 0.0372667, -0.0062555 ], [ -0.0190098, 0.0210663, -0.0462295 ], [ 0.0315037, -0.0193498, 0.051911 ], [ 0.00644029, -0.0652026, 0.0104487 ], [ -0.0840328, -0.0544725, -0.00573601 ], [ 0.0406635, 0.0510812, -0.0344363 ], [ 0.042324, 0.00615833, 0.0320382 ], [ -0.0217415, -0.017762, 0.00959659 ], [ -0.00404436, 0.00279367, 0.00108038 ], [ 0.0142935, 0.0119239, -0.0115134 ], [ -0.0368904, 0.00422817, -0.0144665 ], [ 0.00398467, 0.0115322, 0.00016836 ], [ 0.0219907, -0.0221992, 0.0201608 ], [ -0.0940118, -0.0129694, 0.0235144 ], [ 0.0746795, 0.044572, 0.0553219 ], [ 0.0229337, -0.0274804, -0.075761 ], [ 0.0109079, 0.0117734, 0.0208657 ], [ 0.00349812, -0.00085199, -0.0195947 ], [ -0.0106933, -0.0041284, -0.00332232 ], [ -0.0162655, 0.0551418, 0.02891 ], [ 0.0179968, -0.0402665, 0.00486622 ], [ -0.00757764, -0.00608401, -0.0333986 ], [ 0.0864435, -0.0804221, 0.103001 ], [ -0.078626, 0.0521348, -0.0186857 ], [ -0.0227355, 0.0213526, -0.08995 ], [ 0.00640333, -0.0460295, 0.0295996 ], [ -0.00949579, 0.0458032, -0.00977911 ], [ 0.00769113, 0.00456754, -0.0195463 ], [ 0.0290119, -0.0196514, -0.00526503 ], [ -0.0111064, 0.0452086, 0.00150387 ], [ -0.0195705, -0.0100854, -0.00441927 ], [ -0.01173, -0.157968, 0.11905 ], [ 0.0203647, 0.0241184, 0.011858 ], [ -0.00483541, 0.134917, -0.136192 ], [ 0.0528273, -0.00763654, 0.0640145 ], [ -0.0184547, 0.0203342, 0.00282192 ], [ -0.0389399, -0.0153036, -0.0626297 ], [ 0.044433, 0.0241822, -0.0374207 ], [ -0.0145013, -0.00276524, -0.00917217 ], [ -0.023129, -0.022008, 0.0467192 ], [ -0.028103, -0.00782183, 0.0188114 ], [ 0.00145983, -0.00753131, -0.00514784 ], [ 0.0205062, 0.0163393, -0.0047541 ], [ 0.036601, 0.00943821, -0.0138293 ], [ -0.0229593, 0.00732387, -0.0125045 ], [ -0.00894932, -0.0119101, 0.0321734 ], [ -0.00110594, -0.0373214, 0.00088832 ], [ -0.00645669, 0.00281401, 0.0177658 ], [ 0.0113681, 0.034604, -0.016723 ], [ 0.0113893, 0.0022973, -0.010996 ], [ -0.00748314, 0.00689342, 0.0100527 ], [ -0.0075469, -0.0125444, -0.00300312 ], [ 0.0905455, 0.0478213, -0.227278 ], [ 0.024719, -0.0430951, 0.0304396 ], [ -0.107801, -0.0166028, 0.195483 ], [ -0.0362936, -0.00368899, -0.0652736 ], [ 0.0108859, -0.0113404, 0.0527647 ], [ 0.0425277, 0.0174084, 0.00340146 ], [ -0.0110641, 0.00152657, 0.0340374 ], [ 0.00025783, -0.00040215, 0.00237567 ], [ 0.00798869, -0.00014777, -0.0383619 ], [ 0.0428304, -0.00054053, 0.0648211 ], [ -0.0104179, 0.0121388, -0.00217309 ], [ -0.0358523, -0.012663, -0.0547995 ], [ 0.00428662, -0.00246269, -0.00820866 ], [ -0.00763805, 0.00446474, -0.002284 ], [ 0.00251401, 0.00143246, -0.00184005 ], [ 0.021973, 0.068204, 0.0334127 ], [ 0.0201652, -0.00736369, -0.00001538 ], [ -0.037081, -0.0586598, -0.0300429 ], [ 0.0959228, 0.0562756, 0.0072223 ], [ -0.0103033, -0.00233599, -0.00509045 ], [ -0.0842616, -0.0566221, 0.00071666 ], [ -0.00215682, 0.00887094, 0.035455 ], [ -0.00372866, 0.00461185, 0.0155726 ], [ 0.00662555, -0.0208088, -0.0513782 ], [ -0.0372447, 0.00641045, -0.0813333 ], [ 0.00612304, 0.00145439, 0.00899961 ], [ 0.0207656, -0.00271749, 0.0281006 ], [ 0.0253307, -0.0138203, -0.0766719 ], [ 0.0306659, 0.0168399, 0.0451941 ], [ -0.0289065, 0.00122552, 0.0553095 ], [ -0.0254124, 0.081455, 0.057049 ], [ 0.026166, -0.0890336, -0.0638648 ], [ 0.00311736, 0.00032293, 0.00246748 ], [ 0.0242903, -0.0119011, -0.0135947 ], [ 0.0166793, -0.00713262, 0.0183553 ], [ -0.0400665, 0.0148244, 0.00757183 ], [ -0.00501699, 0.0623863, 0.0735805 ], [ -0.0103181, -0.0131429, 0.00577386 ], [ 0.00570264, -0.0372977, -0.0704155 ], [ -0.0403083, 0.0488228, -0.0109723 ], [ -0.00982853, -0.0302008, -0.0208499 ], [ 0.0527414, -0.014426, 0.0349081 ], [ -0.0503129, 0.0989767, 0.0768323 ], [ 0.0512073, -0.0286906, -0.0896084 ], [ 0.00337499, -0.00775025, -0.00502175 ] ]
null
[]
null
null
null
-1,101.93943
null
0.059754
0.434746
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:20:09
10864268847585456155643692718758432642518892287261591397758928095296674561657285157389611185165629299461325274577770678042506306798156879438467637375810639
PO_1086426884758545615564369
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
4562804967114836031233565409687047633789428510309686175184576121843526352995004285950369329895094836584792800029170929237414682299096776120900527442409310
CO_4562804967114836031233565
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.27429, 0, 0 ], [ -0.000001, 24.27429, 0 ], [ -0.000001, -0.000001, 24.27429 ] ]
[ [ 14.8169, 14.5778, 23.0136 ], [ 13.2569, 14.0413, 21.7848 ], [ 15.0038, 13.2033, 24.1346 ], [ 19.4874, 13.2581, 17.9171 ], [ 18.8544, 11.7329, 18.5593 ], [ 18.0864, 14.0837, 17.1943 ], [ 8.68586, 12.4276, 1.05792 ], [ 7.29622, 12.8407, 1.98255 ], [ 9.80076, 13.741, 1.60695 ], [ 4.9026, 5.12585, 5.50082 ], [ 4.19003, 4.7927, 3.82163 ], [ 3.91955, 6.60027, 6.15894 ], [ 12.3823, 17.3316, 8.94498 ], [ 12.4156, 18.0215, 7.01675 ], [ 10.8787, 18.3674, 9.59061 ], [ 10.3772, 10.4869, 15.0293 ], [ 8.70081, 11.2732, 14.3072 ], [ 10.7233, 9.46813, 13.732 ], [ 18.1939, 2.83894, 9.36288 ], [ 19.4301, 3.72937, 10.3918 ], [ 17.0502, 4.07541, 8.83346 ], [ 6.46304, 4.02436, 18.3394 ], [ 4.92645, 3.78196, 17.3055 ], [ 7.42195, 4.97971, 17.1959 ], [ 8.23776, 23.1916, 19.2121 ], [ 8.81554, 25.6059, 19.4425 ], [ 6.71866, 23.2202, 19.598 ], [ 22.7437, 13.3168, 6.4042 ], [ 21.7747, 13.7583, 5.34972 ], [ 22.3407, 14.3414, 7.74901 ], [ 21.89, 18.0349, 9.74493 ], [ 20.391, 17.1451, 9.08041 ], [ 21.4702, 18.31, 11.5613 ], [ 10.6618, 12.4192, 7.49248 ], [ 11.4359, 13.9512, 8.13476 ], [ 8.98512, 12.7794, 6.78753 ], [ 5.47317, 13.6299, 6.88167 ], [ 3.86504, 13.008, 6.5186 ], [ 5.28606, 15.192, 7.50077 ], [ 14.3859, 9.57819, 5.40312 ], [ 14.0413, 8.06667, 4.10239 ], [ 12.8992, 10.2773, 5.82436 ], [ 15.204, 5.89159, 23.5361 ], [ 13.6342, 6.83956, 23.948 ], [ 15.0561, 4.48995, 24.5538 ], [ 21.3355, 21.6705, 0.349784 ], [ 22.24, 20.2854, -0.749724 ], [ 19.6397, 21.0081, 0.12295 ], [ 3.38881, 4.87349, 13.3713 ], [ 2.72121, 6.73131, 13.1325 ], [ 2.11281, 3.76445, 12.766 ], [ 22.9897, 18.7635, 14.4777 ], [ 21.2011, 19.2848, 15.0807 ], [ 23.8368, 20.2027, 13.9401 ], [ 21.9724, 6.02098, 20.6627 ], [ 22.1405, 4.37771, 21.3688 ], [ 21.6, 6.62042, 22.2381 ], [ 14.3905, 0.140238, 7.08229 ], [ 15.5363, 0.494968, 7.97496 ], [ 12.8469, 1.16904, 7.66088 ], [ 12.8936, 22.8423, 21.7045 ], [ 11.0526, 22.1096, 21.1859 ], [ 12.4225, 23.6147, 23.2393 ], [ 5.80699, 13.5898, 14.1744 ], [ 4.75178, 13.6101, 12.7657 ], [ 4.86461, 13.9766, 15.7552 ], [ 24.6807, 13.523, 15.3009 ], [ 23.3359, 13.0034, 16.3721 ], [ 24.3342, 15.2711, 15.0415 ], [ 2.80002, 20.7351, 21.915 ], [ 3.48824, 19.7702, 20.4034 ], [ 2.20714, 19.365, 23.0042 ], [ 10.7059, 3.9185, 14.9889 ], [ 11.5813, 3.81375, 16.5416 ], [ 11.8998, 5.09294, 13.8411 ], [ 16.8888, 19.2154, 0.915762 ], [ 15.3535, 19.7249, 1.56068 ], [ 16.5239, 17.4705, 1.01034 ], [ 18.4593, 8.08776, 8.86719 ], [ 20.2284, 7.78123, 8.31302 ], [ 18.2712, 9.86179, 7.98451 ], [ 24.2195, 8.38694, 13.1227 ], [ 24.2497, 10.2289, 13.5556 ], [ 23.491, 7.47931, 14.3669 ], [ 9.55432, 3.47046, 6.51749 ], [ 9.09194, 1.96961, 5.32775 ], [ 7.82429, 4.34676, 6.9184 ], [ 15.6883, 18.8939, 19.7367 ], [ 16.0271, 20.5625, 20.5938 ], [ 16.0199, 17.6876, 21.3423 ], [ 13.6996, 3.64018, 19.1787 ], [ 12.8347, 2.46894, 20.0465 ], [ 14.1527, 4.75974, 20.5392 ], [ 5.0622, 13.1921, 20.6693 ], [ 4.52093, 14.5907, 19.3624 ], [ 6.92825, 13.4476, 20.7445 ], [ 7.0179, 3.19721, 23.0612 ], [ 5.32703, 3.42201, 23.7634 ], [ 6.94625, 4.83067, 21.8108 ], [ 6.53029, 21.5913, 9.56709 ], [ 7.6087, 21.1452, 10.7888 ], [ 5.62115, 22.8781, 10.566 ], [ 1.05881, 1.54393, 21.6323 ], [ 1.58618, -0.274158, 21.9865 ], [ 2.29482, 2.02764, 20.0588 ], [ 10.2732, 7.68509, -0.117765 ], [ 9.59648, 6.12713, 0.34906 ], [ 9.44376, 9.12761, 0.981045 ], [ 6.11897, 0.300628, 13.2574 ], [ 7.62047, -0.237538, 14.0173 ], [ 6.49864, 2.20869, 13.1417 ], [ 18.6935, 21.1113, 16.1392 ], [ 17.3628, 19.896, 16.8212 ], [ 18.6067, 23.037, 17.875 ], [ 1.41818, 8.24019, 7.79303 ], [ 0.971154, 9.05091, 9.35748 ], [ 1.71718, 9.60933, 6.79254 ], [ 16.6384, 18.7282, 10.7802 ], [ 14.7328, 18.5434, 10.351 ], [ 16.576, 20.3759, 11.4405 ], [ 21.4589, 7.83271, 1.30796 ], [ 22.609, 7.76622, 2.46323 ], [ 19.9425, 7.21386, 2.45553 ], [ 20.7755, 4.5478, 14.9481 ], [ 19.1826, 4.62775, 13.6787 ], [ 20.2943, 5.58153, 16.3581 ], [ 17.6058, 11.7893, 1.90359 ], [ 16.7564, 11.81, 3.60447 ], [ 18.3703, 10.0563, 1.96163 ], [ 21.6045, 2.81984, 1.68934 ], [ 22.6001, 1.44911, 1.32983 ], [ 22.4494, 3.1936, 3.53972 ], [ 0.583649, 19.1034, 4.21616 ], [ -0.413678, 20.3377, 3.61666 ], [ 0.935944, 18.2816, 2.52196 ], [ 11.0229, 7.96708, 10.283 ], [ 10.8798, 7.32698, 8.55656 ], [ 11.8257, 9.65037, 10.0711 ], [ 10.9496, 19.341, 17.2268 ], [ 9.5814, 20.303, 18.301 ], [ 11.8473, 18.3225, 18.5178 ], [ 4.98869, 17.8566, 17.9727 ], [ 3.71343, 18.4011, 16.5231 ], [ 6.78614, 18.0539, 17.1173 ], [ 8.53601, 23.7318, 3.44909 ], [ 7.8275, 24.3827, 1.91353 ], [ 7.41957, 22.35, 3.81836 ], [ 16.4925, 2.2594, 3.16352 ], [ 15.691, 0.687448, 3.86804 ], [ 18.1464, 1.77889, 2.6503 ], [ 2.51618, 21.7737, 15.4897 ], [ 3.272, 22.696, 13.893 ], [ 0.946495, 22.8838, 15.5997 ], [ 21.9964, 22.4143, 8.59443 ], [ 22.6578, 20.7156, 9.0284 ], [ 20.3694, 22.1239, 7.73448 ], [ 12.848, 20.9466, 3.74393 ], [ 11.313, 21.7164, 3.35069 ], [ 13.2823, 21.9821, 5.30625 ], [ 2.91639, 5.73742, 1.14992 ], [ 1.91767, 7.24119, 0.495996 ], [ -1.74806, 3.84471, 0.758404 ], [ 10.9816, 12.1741, 19.9809 ], [ 11.0724, 12.0704, 18.1081 ], [ 11.8404, 10.2887, 20.2646 ], [ 5.80085, 19.6094, 4.88381 ], [ 3.99421, 18.9951, 4.36402 ], [ 5.64018, 20.0806, 6.99315 ], [ 1.32332, 10.1296, 22.8711 ], [ 2.30321, 11.6364, 21.9045 ], [ -0.374596, 10.2587, 22.2229 ], [ 0.616689, 2.38187, 5.81469 ], [ 0.416044, 1.18304, 7.20986 ], [ 2.31954, 3.01866, 6.21427 ], [ 24.1885, 0.887099, 12.3037 ], [ 20.7263, 2.9719, 15.2919 ], [ 22.9241, 0.302632, 11.2304 ], [ 1.40276, 15.8323, 24.2571 ], [ 0.21616, 15.9671, 22.895 ], [ 2.83743, 14.6454, 23.3665 ], [ 3.00722, 17.7478, 10.0198 ], [ 3.83212, 18.3724, 11.4059 ], [ 1.45631, 17.1435, 11.1822 ], [ 17.6232, 8.6072, 19.9592 ], [ 16.7499, 7.26797, 21.2367 ], [ 19.3294, 7.96885, 20.3049 ], [ 21.4397, 13.9619, 22.5474 ], [ 20, 13.5805, 21.3315 ], [ 20.7413, 13.9009, 24.2501 ], [ 9.04216, 17.2845, 12.4679 ], [ 8.88566, 16.0809, 13.9661 ], [ 10.7092, 17.643, 12.515 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9165562279065016945287251733123487974093931424397708177878081497428489138631559915755435853026101377271730106698707842281617057890341907344707470775799516
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.0638459, 0.00298231, -0.0565693 ], [ 0.0521447, 0.0140211, 0.0406117 ], [ 0.00931609, -0.0171594, 0.00855447 ], [ 0.0238256, 0.0123428, -0.0074792 ], [ -0.0174384, -0.0283596, 0.0079726 ], [ -0.0136004, 0.0101898, -0.00657661 ], [ 0.0428378, -0.00259257, -0.0211427 ], [ -0.0590814, 0.00653074, 0.0312744 ], [ 0.0115762, -0.0008418, -0.00454819 ], [ -0.0100906, 0.0148318, 0.0381031 ], [ -0.00380007, 0.0225541, -0.0197781 ], [ 0.0181802, -0.0325338, -0.012022 ], [ -0.0436232, 0.0606218, -0.072557 ], [ 0.0038225, -0.0229303, 0.0663052 ], [ 0.0313749, -0.0341524, -0.024275 ], [ -0.0761563, 0.0826183, 0.0351252 ], [ 0.0455407, -0.0174539, 0.0315217 ], [ 0.0252333, -0.061607, -0.063632 ], [ 0.0230972, -0.0143629, 0.0287835 ], [ -0.00210669, -0.0121705, -0.021906 ], [ -0.0156449, 0.0274486, -0.0106332 ], [ -0.0322937, -0.0085303, -0.0105511 ], [ 0.0165653, 0.00056358, 0.00923823 ], [ 0.0206798, 0.0161044, -0.0194455 ], [ 0.236502, 0.0846717, -0.0418888 ], [ -0.0434393, -0.100522, -0.0116842 ], [ -0.209564, 0.008208, 0.0557128 ], [ 0.196577, -0.11647, 0.190853 ], [ -0.194574, 0.0872675, -0.233654 ], [ 0.00457859, 0.0271562, 0.041496 ], [ -0.0298141, -0.0531166, 0.0142921 ], [ 0.0149612, 0.0242179, 0.00981937 ], [ 0.010037, -0.00680633, -0.0217563 ], [ 0.00072195, 0.00172273, -0.0104611 ], [ -0.0127603, 0.00048137, -0.00366152 ], [ 0.0110008, 0.00118052, 0.0147319 ], [ 0.0372172, -0.0737249, -0.0286454 ], [ -0.0240318, -0.00387124, -0.00680843 ], [ -0.0139337, 0.081386, 0.0308583 ], [ 0.0713454, -0.0944709, -0.0732901 ], [ 0.00771894, 0.061538, 0.0545282 ], [ -0.0804418, 0.0367319, 0.0191528 ], [ -0.0171012, 0.0519202, -0.0163521 ], [ 0.00323616, 0.00118734, -0.00625864 ], [ 0.00738487, -0.0493249, 0.0331713 ], [ 0.0320822, -0.0504801, -0.0479886 ], [ -0.021809, 0.0534058, 0.0362064 ], [ -0.00600315, 0.00277712, 0.0138198 ], [ 0.0095557, 0.0695719, 0.0109073 ], [ 0.019987, -0.0685724, 0.00490117 ], [ -0.021501, -0.0197294, -0.0113023 ], [ -0.0695095, -0.0416933, 0.0237718 ], [ 0.0467049, 0.00066621, -0.00601667 ], [ 0.019234, 0.0365172, -0.00607028 ], [ 0.00292344, -0.0279727, -0.0400744 ], [ 0.0179353, -0.0313258, -0.0259773 ], [ -0.00715324, 0.0541681, 0.0565624 ], [ -0.295224, -0.0535901, -0.161058 ], [ 0.247953, 0.0724401, 0.191963 ], [ 0.0339168, -0.0210233, -0.019144 ], [ -0.0685385, -0.0255587, -0.0239004 ], [ 0.0675154, 0.0311759, 0.00968209 ], [ 0.00139873, 0.00798707, 0.0213282 ], [ 0.0196738, 0.00117762, 0.0546681 ], [ -0.0220632, 0.00344503, -0.0187043 ], [ 0.00809447, -0.0122932, -0.0377655 ], [ 0.0106864, -0.0121627, -0.0044137 ], [ -0.0112304, 0.00007939, 0.0104575 ], [ -0.00685142, 0.0159798, -0.00421963 ], [ 0.00441953, -0.0313302, -0.0203256 ], [ -0.00986909, 0.0231242, 0.0279764 ], [ 0.0114535, 0.00911461, -0.00524695 ], [ 0.0332886, 0.044963, -0.0700083 ], [ 0.0164651, 0.00199173, 0.0167178 ], [ -0.0523087, -0.0457002, 0.04282 ], [ 0.0326547, -0.0117611, -0.0121115 ], [ -0.0458426, 0.0389026, 0.0215598 ], [ 0.0116157, -0.0258775, -0.0085755 ], [ 0.0334883, 0.0640065, -0.0437081 ], [ -0.0217314, -0.0018736, 0.014122 ], [ -0.00604145, -0.0613153, 0.0337291 ], [ 0.0215898, 0.0812845, -0.0516241 ], [ -0.00143834, -0.0289703, 0.00183722 ], [ -0.0222847, -0.0293419, 0.0498132 ], [ -0.034688, -0.0113558, -0.00756339 ], [ 0.00431439, 0.0413128, 0.0325579 ], [ 0.042745, -0.0306516, -0.0231693 ], [ 0.027838, -0.0148187, 0.0775518 ], [ -0.0191313, -0.0347346, -0.0181099 ], [ -0.0134605, 0.0368524, -0.0619459 ], [ 0.0375489, 0.053196, -0.0362979 ], [ -0.0369721, -0.0700267, 0.0363277 ], [ 0.00349442, 0.00548823, -0.0027632 ], [ 0.00549523, 0.054709, -0.0434696 ], [ 0.0192793, -0.0361723, 0.0432317 ], [ -0.0273851, -0.0130463, 0.00594033 ], [ 0.00162408, 0.0608962, -0.0376386 ], [ -0.00484611, 0.00805608, 0.007399 ], [ 0.0014859, -0.0687101, 0.0470535 ], [ -0.0555777, 0.0280202, -0.046448 ], [ 0.058065, -0.0352285, 0.0521902 ], [ 0.00331062, -0.00081931, -0.0192495 ], [ 0.0509931, -0.0180846, -0.0594094 ], [ -0.00919217, 0.0322792, -0.0113316 ], [ -0.0519825, -0.0183059, 0.0719357 ], [ 0.0086658, 0.066407, 0.0242521 ], [ -0.0246541, -0.0281459, 0.0115493 ], [ 0.0234352, -0.0424672, -0.0384994 ], [ 0.00267982, 0.0725496, -0.00819715 ], [ 0.0227691, -0.0141179, 0.018552 ], [ -0.0228739, -0.0462512, -0.00173754 ], [ -0.0260122, 0.0671609, 0.0753553 ], [ 0.0224532, 0.0277931, 0.00048129 ], [ 0.00234083, -0.0952733, -0.0777485 ], [ -0.0147743, -0.0251596, 0.0354078 ], [ 0.00029273, -0.0128098, 0.00368669 ], [ 0.00549753, 0.0437625, -0.0419954 ], [ -0.0479831, -0.0106869, -0.00891233 ], [ 0.0501317, -0.0111345, 0.00095695 ], [ 0.0143373, 0.0216403, 0.012497 ], [ -0.167743, -0.0244169, -0.0414918 ], [ 0.122557, 0.00348028, 0.091645 ], [ 0.0441808, 0.016835, -0.0462515 ], [ -0.0650244, 0.160906, -0.0927304 ], [ 0.0472658, 0.00683809, 0.0303452 ], [ -0.00459084, 0.00855375, 0.0272679 ], [ 0.00584308, -0.033406, 0.0442125 ], [ 0.00693838, -0.00244019, -0.0313053 ], [ -0.0132346, 0.0428808, -0.0111153 ], [ -0.0457742, -0.0248264, 0.12046 ], [ 0.0280275, -0.0856893, -0.0147163 ], [ 0.00050979, -0.0116272, -0.0152432 ], [ 0.0490048, -0.0751797, -0.0260206 ], [ -0.0500391, 0.0682124, -0.0132139 ], [ -0.00396831, -0.00111469, 0.0389723 ], [ 0.0191869, 0.0162764, -0.0106978 ], [ -0.00029517, 0.00169736, 0.0175731 ], [ -0.0182109, -0.027315, -0.00424948 ], [ -0.0377305, -0.00176237, 0.0512749 ], [ 0.0445963, -0.0159709, -0.037215 ], [ -0.00491619, 0.0191733, -0.0201574 ], [ 0.0150976, 0.00981971, -0.0758322 ], [ 0.0415966, -0.00421982, 0.0466737 ], [ -0.0593814, -0.00294132, 0.0282319 ], [ 0.00887392, 0.0089035, -0.0174734 ], [ 0.00223679, 0.00916866, -0.0050916 ], [ -0.0165097, -0.0205661, 0.0150463 ], [ -0.0154582, -0.0228199, 0.00091644 ], [ 0.0127687, 0.0347961, -0.00892991 ], [ 0.00000858, -0.00416389, -0.00242367 ], [ -0.0105604, 0.0494198, -0.0445763 ], [ -0.0197561, -0.0220855, 0.0544013 ], [ 0.0334566, -0.0206611, -0.00544387 ], [ -0.0175548, 0.0112196, -0.0223774 ], [ -0.0142764, 0.018309, -0.014199 ], [ 0.0268847, -0.0001801, 0.0157058 ], [ 0.039547, -0.0012986, 0.0481553 ], [ -0.0395431, 0.0144185, -0.0162678 ], [ 0.0023743, -0.0219621, -0.0306282 ], [ -0.0447321, 0.0174154, -0.0112544 ], [ 0.0393584, -0.0379014, 0.0122841 ], [ 0.070159, 0.103872, -0.0707616 ], [ 0.0490776, -0.0791783, -0.0136256 ], [ -0.00598038, 0.00497715, 0.0159738 ], [ -0.0435525, 0.079207, -0.00113147 ], [ -0.0478938, -0.00602839, 0.0612278 ], [ 0.0520716, 0.0286001, 0.024594 ], [ 0.00524167, -0.0142637, -0.0814882 ], [ 0.0241875, 0.059604, -0.0434404 ], [ -0.0307492, -0.0681757, 0.0353943 ], [ 0.00687706, 0.00665368, 0.00529327 ], [ -0.00638567, -0.0152459, 0.0128221 ], [ -0.0156282, 0.00305165, -0.00989054 ], [ -0.00544272, 0.0135291, -0.0153265 ], [ 0.0133826, 0.0235888, 0.0425376 ], [ 0.0223958, -0.182283, 0.0414068 ], [ -0.0179461, -0.0131049, -0.0212803 ], [ 0.0667618, -0.0311636, -0.0355515 ], [ -0.0126672, -0.00988321, 0.0006438 ], [ -0.0477946, 0.0484692, 0.0380184 ], [ -0.0879838, -0.0513806, 0.0299092 ], [ 0.0469546, 0.0297159, 0.0309027 ], [ 0.0435446, 0.0166475, -0.0623464 ], [ -0.00786372, -0.056709, 0.0412648 ], [ 0.0191817, 0.0523933, -0.0390595 ], [ -0.0127488, 0.0101898, -0.0127617 ], [ -0.0397913, -0.00766302, -0.0148102 ], [ 0.0334082, 0.0176696, 0.0310353 ], [ 0.00265844, -0.00393288, -0.0160337 ], [ -0.0668367, -0.0420641, 0.0417861 ], [ -0.00542057, 0.0288308, -0.0431764 ], [ 0.0667946, 0.0151902, 0.0153404 ] ]
null
[]
null
null
null
-1,102.72819
null
0.063238
0.340542
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:18:30
2073700502756651669461987685590175616663533952020831615503319871447413631443997241392077574400324835656731527929745075399764609721543472042848720379508074
PO_2073700502756651669461987
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
4571202481291540490192534460738741767883127452307440210753281402168415030945560947433324803255638376019090655638408555387743531861187556125308094662287104
CO_4571202481291540490192534
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.3154, 0, 0 ], [ -0.000001, 24.3154, 0 ], [ -0.000001, -0.000001, 24.3154 ] ]
[ [ 22.4309, 2.22489, -30.1446 ], [ 23.3607, 2.48897, -28.6 ], [ 22.0519, 0.485091, -29.9665 ], [ 51.0764, 45.7585, 4.10585 ], [ 52.5635, 45.4911, 4.92688 ], [ 50.9795, 45.6287, 2.36453 ], [ 13.0138, -0.645964, 14.4349 ], [ 14.7704, -1.08396, 13.8616 ], [ 12.0646, -2.41581, 14.7166 ], [ -5.54111, -9.49783, 0.652871 ], [ -5.07101, -9.41522, -1.13307 ], [ -5.9706, -7.97662, 1.6442 ], [ 8.7478, 30.1193, 20.7566 ], [ 9.38226, 30.8152, 22.4268 ], [ 10.2248, 30.3222, 19.7337 ], [ -3.03559, 12.1462, 12.4356 ], [ -3.52718, 11.2552, 10.768 ], [ -2.19921, 13.5655, 11.6008 ], [ 46.2031, 26.2628, 11.2194 ], [ 47.8902, 27.3468, 11.2569 ], [ 45.7762, 25.6168, 9.37141 ], [ -1.83325, -28.6791, 11.0691 ], [ -0.759842, -30.2094, 11.0226 ], [ -1.70381, -27.6017, 9.77569 ], [ 28.8344, -34.869, 19.2827 ], [ 29.9948, -34.7909, 20.5257 ], [ 28.8186, -32.7291, 18.9173 ], [ 9.01647, -26.1485, -27.7307 ], [ 10.9274, -26.0795, -27.3656 ], [ 9.00228, -27.3552, -26.0398 ], [ -11.8219, 2.58914, 5.33354 ], [ -13.7721, 2.47954, 4.66942 ], [ -11.8554, 3.85994, 6.35791 ], [ -11.3434, 31.4574, 49.4689 ], [ -10.6632, 30.3374, 48.1657 ], [ -10.8143, 32.8853, 48.4767 ], [ 14.9023, -29.8502, -15.172 ], [ 15.6792, -31.3838, -15.9379 ], [ 13.2041, -30.1078, -14.7153 ], [ 25.3393, 15.4271, 34.7213 ], [ 25.8887, 14.6716, 32.9023 ], [ 26.6744, 14.6956, 35.9202 ], [ 0.429508, 2.68199, -0.626425 ], [ 1.63185, 3.57534, 0.155636 ], [ 1.20737, 1.13916, -0.134818 ], [ -26.0814, 22.7417, 30.9991 ], [ -24.5295, 22.91, 29.6873 ], [ -27.3817, 22.2701, 30.0265 ], [ -34.4784, 11.8456, 24.0308 ], [ -34.8995, 12.35, 22.326 ], [ -32.7772, 12.545, 24.4575 ], [ -18.2205, 62.0014, -19.4886 ], [ -17.1664, 62.2204, -18.0618 ], [ -17.8445, 60.5182, -20.42 ], [ 66.2476, 20.032, 37.3839 ], [ 68.349, 19.9928, 36.7871 ], [ 65.4161, 19.1925, 36.0227 ], [ 56.8455, -22.9669, 4.28737 ], [ 55.2193, -22.7813, 5.26974 ], [ 56.2204, -22.7376, 2.17379 ], [ 34.0337, 18.1865, -14.7628 ], [ 33.5089, 16.5506, -14.7937 ], [ 33.5732, 18.7854, -13.1546 ], [ -11.2915, 6.77646, 60.7227 ], [ -12.377, 5.73167, 59.7992 ], [ -9.49087, 6.38014, 61.6766 ], [ 7.25505, 1.71088, -0.388579 ], [ 7.47098, 0.382796, -1.42933 ], [ 7.64276, 3.42307, -1.21547 ], [ 44.6455, 5.34995, 23.9326 ], [ 43.8702, 5.63606, 25.7861 ], [ 46.2364, 4.30115, 23.8136 ], [ -4.10122, 61.103, 28.8975 ], [ -4.07442, 61.8978, 27.4303 ], [ -2.52897, 61.0354, 29.8599 ], [ 7.99334, 37.4542, 9.75636 ], [ 7.47355, 37.4323, 11.5976 ], [ 9.79368, 36.687, 9.7301 ], [ -18.7707, 20.1097, 17.6458 ], [ -20.2444, 20.7463, 16.4214 ], [ -18.5493, 21.1548, 18.9519 ], [ 32.7558, 33.5243, 49.9825 ], [ 34.2975, 32.4416, 50.2297 ], [ 31.244, 32.6944, 50.5079 ], [ 12.0227, 35.9265, 19.1432 ], [ 12.1379, 36.9395, 17.8934 ], [ 12.138, 33.9574, 18.3946 ], [ 2.61984, -27.437, 23.3747 ], [ 1.24372, -28.0777, 22.062 ], [ 4.16086, -28.6601, 23.5778 ], [ 1.11247, 12.0674, 6.23225 ], [ 1.50114, 10.2182, 6.02053 ], [ 2.64278, 12.6389, 5.38538 ], [ 2.18095, 3.58285, 15.4387 ], [ 0.593747, 3.63978, 16.442 ], [ 3.20025, 4.59113, 16.6269 ], [ -35.5859, 55.1141, -30.7018 ], [ -35.4839, 54.9437, -32.4791 ], [ -34.3475, 54.1914, -29.5805 ], [ 2.88721, 50.9932, -17.7159 ], [ 3.30157, 50.5138, -15.991 ], [ 2.68231, 49.6446, -18.8825 ], [ -36.2992, 38.9457, 3.52336 ], [ -36.2225, 37.4448, 2.43739 ], [ -37.5444, 38.6, 4.82434 ], [ 22.2993, 32.8318, 15.5644 ], [ 23.8, 31.9475, 15.234 ], [ 22.2031, 34.2147, 14.2292 ], [ -14.0708, -22.2187, 10.9321 ], [ -13.3852, -22.3715, 9.22136 ], [ -13.1297, -23.5815, 11.9629 ], [ -44.1454, 6.75274, 18.7422 ], [ -45.3147, 7.41477, 19.9085 ], [ -42.765, 6.4674, 19.5712 ], [ -21.6595, -16.4141, 36.5509 ], [ -21.561, -17.9772, 37.4408 ], [ -22.423, -16.6356, 34.514 ], [ 16.2754, 14.6005, 31.3986 ], [ 18.1796, 14.0514, 30.8796 ], [ 14.9068, 15.0893, 29.9995 ], [ -23.7701, -2.39476, 39.7142 ], [ -23.8218, -0.330681, 39.5943 ], [ -24.6742, -2.58979, 38.0759 ], [ 44.1962, 8.25686, 33.19 ], [ 43.2151, 8.15489, 31.6238 ], [ 43.3552, 6.96993, 34.3781 ], [ -11.7377, -33.8606, -9.64582 ], [ -9.73548, -33.8194, -9.8095 ], [ -11.8509, -35.342, -10.6449 ], [ 53.4537, -22.6916, -12.987 ], [ 55.4766, -23.0323, -13.2573 ], [ 53.1849, -21.8993, -11.4088 ], [ 15.594, -2.01009, 5.40519 ], [ 14.551, -0.47465, 5.35138 ], [ 15.1965, -3.23986, 6.89958 ], [ -34.7116, -1.94826, 46.1895 ], [ -33.2077, -2.78631, 45.2241 ], [ -34.6833, -2.90012, 47.7567 ], [ 4.38097, -11.7451, -10.6048 ], [ 4.51856, -11.6605, -8.95625 ], [ 3.3102, -13.4736, -10.4156 ], [ 18.0352, 15.5022, 15.2195 ], [ 17.9828, 17.1528, 14.3033 ], [ 19.0595, 14.3401, 14.0489 ], [ 10.4517, 19.3415, -9.6387 ], [ 11.1283, 17.7901, -9.33205 ], [ 8.76693, 19.5798, -8.58681 ], [ 24.8751, 55.6791, 31.5777 ], [ 23.1093, 55.6244, 31.9859 ], [ 25.5435, 53.7484, 31.3826 ], [ -7.53279, 8.34875, 4.76057 ], [ -7.21289, 9.81153, 4.17382 ], [ -8.5746, 8.10854, 3.26747 ], [ 18.277, -27.0292, 18.7386 ], [ 19.9236, -27.4994, 19.4191 ], [ 18.3218, -27.4781, 17.0992 ], [ -0.99314, 19.7306, 43.8514 ], [ -1.2426, 18.0381, 44.2963 ], [ -0.375521, 20.1309, 42.1125 ], [ 39.2338, 43.2802, 1.6149 ], [ 39.5977, 44.9347, 2.76092 ], [ 37.9157, 42.8225, 2.54522 ], [ 21.0196, 14.5115, -28.7536 ], [ 21.6683, 12.7164, -28.3625 ], [ 20.1676, 14.4373, -30.6245 ], [ -16.6991, 43.2094, -0.179001 ], [ -16.2912, 41.6178, -0.828159 ], [ -16.647, 43.0911, 1.64367 ], [ 7.82931, -27.9865, 29.546 ], [ 8.96685, -28.4468, 30.7943 ], [ 8.48685, -26.5846, 28.813 ], [ 3.89825, 30.6197, 1.96464 ], [ 2.9767, 30.142, 3.54297 ], [ 3.2156, 32.1523, 1.1978 ], [ -11.3576, -12.5649, 10.1541 ], [ -11.2876, -14.5263, 10.6212 ], [ -10.3582, -11.6166, 8.70341 ], [ -5.52353, 5.73605, 13.2147 ], [ -4.36349, 6.4327, 14.7943 ], [ -4.41495, 4.26414, 12.2161 ], [ 26.8501, -14.7101, -1.44427 ], [ 27.6056, -13.4094, -1.93927 ], [ 25.036, -14.4942, -1.8722 ], [ 21.9734, 9.53251, 45.0273 ], [ 21.1734, 8.18207, 45.9881 ], [ 22.219, 9.21535, 43.154 ], [ 14.6891, 27.8251, 46.2813 ], [ 16.4292, 27.6717, 46.5152 ], [ 13.9547, 26.2053, 46.4827 ], [ -16.0245, 13.5089, 22.2537 ], [ -15.0081, 12.6481, 20.5404 ], [ -16.2296, 12.5543, 23.7868 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4324839181035176129361337577654643317204990919533788704060232244771048185162569356799674462838364221358437619466727011885043429789576050383044128677555033
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.00752972, 0.0105979, 0.0088888 ], [ 0.00165612, 0.00653738, 0.00133326 ], [ -0.0104139, -0.0153009, -0.00803799 ], [ -0.0731308, 0.0312152, 0.0360807 ], [ 0.0608841, -0.0167926, 0.0152527 ], [ 0.0133795, -0.00914908, -0.0526148 ], [ 0.00575644, -0.0469784, -0.011303 ], [ -0.0361128, 0.00306897, 0.0128234 ], [ 0.0306957, 0.0441976, -0.00751917 ], [ -0.00498745, -0.00636157, 0.0146289 ], [ -0.00083427, 0.0206815, 0.00750914 ], [ -0.00024183, -0.0101336, -0.036905 ], [ 0.0169424, 0.0153627, 0.0627876 ], [ -0.0185741, -0.00640194, -0.0372285 ], [ 0.00915599, -0.00681978, -0.0165581 ], [ -0.0147719, -0.00012724, -0.0646069 ], [ -0.00002143, 0.00125239, 0.0442619 ], [ 0.0158885, -0.00169727, 0.0154094 ], [ 0.0347115, 0.022942, -0.0459419 ], [ -0.0589671, -0.0443771, -0.012292 ], [ 0.0285509, 0.0225541, 0.0576439 ], [ -0.0103172, -0.0679882, 0.0954909 ], [ -0.00328339, 0.0142148, -0.0149228 ], [ 0.015113, 0.0479376, -0.0804973 ], [ -0.0691102, 0.107477, -0.0846937 ], [ 0.0637093, -0.00718987, 0.0636364 ], [ -0.00489698, -0.0947037, 0.00895777 ], [ 0.042981, -0.0432193, 0.0859881 ], [ -0.0246079, 0.0116111, -0.035296 ], [ -0.0258703, 0.0288791, -0.0628888 ], [ -0.0311685, -0.100629, -0.0904451 ], [ 0.0414911, -0.00830496, 0.0199522 ], [ 0.00852348, 0.109705, 0.080797 ], [ 0.0149792, -0.00729038, -0.0219298 ], [ -0.0081082, -0.0318185, 0.0165636 ], [ -0.00541274, 0.035083, 0.0126733 ], [ 0.0381308, 0.0120786, -0.0143875 ], [ -0.011227, 0.00066131, 0.00724139 ], [ -0.030961, -0.0114693, 0.00358155 ], [ 0.0421546, -0.0345322, -0.0362786 ], [ -0.0243461, 0.0217549, 0.071005 ], [ -0.0278111, 0.011507, -0.0232243 ], [ -0.0440102, -0.0457545, -0.0282044 ], [ 0.0615698, 0.0794213, 0.0326675 ], [ -0.0100943, -0.0346815, -0.0114833 ], [ 0.105273, 0.0406668, 0.00250323 ], [ -0.0463641, -0.0197067, 0.049875 ], [ -0.0684473, -0.0234828, -0.0459513 ], [ 0.0275691, 0.0058215, 0.00673826 ], [ -0.00028607, 0.00118209, -0.00131946 ], [ -0.0235809, -0.00206925, -0.0112643 ], [ -0.0253042, 0.0167703, -0.0216744 ], [ 0.00415259, -0.0105671, 0.0201983 ], [ 0.0164859, -0.00842773, 0.00147993 ], [ 0.100011, 0.0048611, 0.00525861 ], [ -0.0765001, 0.00485891, 0.0126814 ], [ -0.0143845, 0.00371442, -0.0198587 ], [ -0.0706123, 0.00605262, -0.0386103 ], [ 0.0398813, 0.00323154, -0.0175149 ], [ 0.0185442, -0.00616454, 0.0364628 ], [ 0.0275416, 0.0590758, -0.0243596 ], [ -0.0237511, -0.0685038, -0.00173805 ], [ -0.00129376, 0.0112622, 0.0262773 ], [ 0.0773466, 0.0544011, 0.0580434 ], [ 0.00019816, -0.0442881, 0.0002176 ], [ -0.066416, -0.00913915, -0.0599404 ], [ -0.0193173, 0.120576, 0.0582895 ], [ 0.022113, -0.0636276, -0.0650772 ], [ -0.00777446, -0.0534959, 0.00808688 ], [ -0.0199193, 0.00726423, 0.0487934 ], [ 0.0430461, -0.0177383, -0.069926 ], [ -0.031187, 0.0139929, 0.0227786 ], [ -0.0033835, -0.0578855, 0.127572 ], [ 0.0142319, 0.0533908, -0.0965444 ], [ -0.00005595, 0.00271143, -0.0228496 ], [ 0.0333989, -0.0104324, 0.0320418 ], [ 0.00193481, -0.00497265, -0.0407455 ], [ -0.0314653, 0.0152204, 0.0077428 ], [ -0.0606398, -0.0494774, -0.120683 ], [ 0.0508178, -0.015882, 0.0510786 ], [ 0.0115756, 0.0603719, 0.0633376 ], [ 0.0214325, 0.00210209, 0.00150732 ], [ -0.0244371, 0.0135975, -0.00088397 ], [ -0.00066613, -0.0184056, 0.00315265 ], [ -0.0190095, -0.172024, 0.102557 ], [ 0.0165261, 0.103873, -0.132304 ], [ 0.00213234, 0.0702955, 0.0295938 ], [ -0.00017944, -0.0407758, -0.0232359 ], [ 0.0470886, 0.0116811, 0.0331503 ], [ -0.0452392, 0.0315172, -0.0181184 ], [ 0.020703, -0.033904, -0.0204135 ], [ -0.0215229, 0.0250246, 0.0182222 ], [ -0.0005618, 0.0160086, 0.0029693 ], [ -0.0206993, 0.0145429, 0.0221312 ], [ 0.0104276, -0.0144074, -0.0177038 ], [ 0.0108651, -0.0021624, -0.00150771 ], [ 0.00551341, 0.0105462, 0.0422526 ], [ 0.0063932, -0.0143146, -0.0113624 ], [ -0.0211601, 0.00634047, -0.0319157 ], [ -0.00164235, 0.0288755, -0.00368193 ], [ 0.00704812, -0.0106703, 0.006069 ], [ -0.00342173, -0.0155004, 0.00354507 ], [ -0.0108601, -0.00691712, 0.0199157 ], [ 0.00240855, 0.0119466, -0.00018816 ], [ 0.00431839, 0.00073905, -0.0129976 ], [ -0.0169779, 0.0247989, 0.00236775 ], [ 0.0228359, -0.00878679, -0.00921097 ], [ 0.00099356, -0.0156608, 0.0190341 ], [ 0.0144718, -0.0293035, -0.00340593 ], [ -0.0067722, -0.005189, 0.0115489 ], [ -0.00860485, 0.0292672, -0.0084579 ], [ -0.120767, 0.0154151, -0.0900881 ], [ -0.0105296, 0.0108795, 0.0146967 ], [ 0.120532, -0.0241145, 0.0679982 ], [ -0.0322553, 0.0117947, -0.0768475 ], [ -0.00269689, -0.0135743, -0.00640881 ], [ 0.0286313, 0.00173618, 0.0800653 ], [ 0.00383888, 0.00535105, -0.0276962 ], [ -0.0673868, 0.00983228, -0.0106706 ], [ 0.0555278, -0.0268651, 0.0191412 ], [ -0.0144143, 0.0955813, -0.0364007 ], [ 0.0123701, -0.0784835, 0.0186737 ], [ 0.00970096, -0.018191, 0.0144524 ], [ -0.0175436, -0.0322725, 0.00765645 ], [ 0.00314349, 0.00406612, 0.00995217 ], [ 0.0203014, 0.0385536, -0.0144608 ], [ 0.0759351, -0.00223976, 0.00571948 ], [ -0.0519311, 0.014233, 0.0184873 ], [ -0.0183205, -0.0128019, -0.0212633 ], [ 0.0666914, -0.028608, -0.0375037 ], [ -0.0670331, 0.0229872, 0.0161709 ], [ 0.00094888, 0.00346087, 0.0135843 ], [ -0.0064014, -0.0196733, 0.0161542 ], [ 0.00243886, -0.0103199, 0.0116149 ], [ 0.00300465, 0.0339583, -0.0284713 ], [ 0.0474654, -0.0224901, -0.0126527 ], [ -0.0398926, 0.0298124, 0.0141698 ], [ 0.00086227, -0.00374709, 0.00006994 ], [ -0.0566781, -0.0709487, -0.0883651 ], [ 0.0240075, 0.0322926, 0.125 ], [ 0.0368632, 0.0459243, -0.0398068 ], [ 0.0248599, -0.0286289, -0.0363276 ], [ -0.00019657, -0.00413249, 0.015177 ], [ -0.0262433, 0.0226991, 0.0261055 ], [ -0.0909793, 0.0785834, 0.0172877 ], [ 0.0248916, -0.0636051, 0.0130579 ], [ 0.0520197, -0.00929504, -0.0249292 ], [ 0.0403693, -0.0671055, -0.002807 ], [ -0.0152921, 0.00335582, 0.00372663 ], [ -0.0220627, 0.0576696, 0.00320181 ], [ -0.0486482, -0.133851, 0.0161906 ], [ 0.0620146, 0.168789, -0.0285927 ], [ -0.0185058, -0.0412892, 0.00922058 ], [ 0.00940682, 0.0217567, 0.0811946 ], [ -0.00842161, -0.00396095, -0.00428171 ], [ -0.00434883, -0.0216514, -0.07495 ], [ 0.00887533, 0.0434545, 0.00113066 ], [ -0.0056539, -0.0353646, -0.00949856 ], [ -0.00632814, -0.0108515, 0.0189794 ], [ 0.0819561, 0.0884989, -0.0125053 ], [ 0.00341643, -0.0416667, -0.0245676 ], [ -0.0795942, -0.0452446, 0.0433316 ], [ -0.0127696, -0.0350091, -0.0537953 ], [ -0.0209662, 0.0404547, -0.0111508 ], [ 0.0262122, 0.00713836, 0.0724999 ], [ -0.0145789, 0.0268692, 0.0225519 ], [ 0.00962096, -0.0354827, -0.0138167 ], [ 0.00241665, -0.00106617, 0.00137426 ], [ -0.0485066, -0.0511791, -0.00891467 ], [ 0.0200743, -0.0180751, 0.0359973 ], [ 0.0225804, 0.0639967, -0.0267093 ], [ -0.0122669, -0.0163362, 0.0317336 ], [ 0.0184447, 0.019265, -0.0299436 ], [ -0.00834488, -0.00602716, -0.00016862 ], [ 0.00207641, -0.0150223, -0.014674 ], [ 0.014834, 0.0522994, -0.0260485 ], [ -0.00980585, -0.0484116, 0.0454679 ], [ 0.0552747, -0.030429, 0.0146529 ], [ -0.0342651, -0.0214609, -0.0661763 ], [ -0.0350352, 0.042063, 0.0477584 ], [ -0.115335, -0.150641, 0.058691 ], [ 0.0926099, 0.16086, -0.062686 ], [ 0.0164053, -0.00194101, -0.0001717 ], [ 0.0148382, 0.00099415, -0.0159343 ], [ -0.00114242, -0.00131989, -0.010875 ], [ -0.0116297, -0.00861554, 0.028914 ], [ -0.0187383, 0.0322212, -0.00952838 ], [ 0.0328864, -0.00689934, 0.00583619 ], [ -0.00387299, -0.023092, -0.00229918 ], [ 0.0269625, 0.00020193, -0.0572035 ], [ -0.024019, 0.0150811, 0.0814931 ], [ 0.0150771, -0.0179402, -0.0130372 ] ]
null
[]
null
null
null
-1,103.37411
null
0.05798
0.201175
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:16:50
7721924460929903681414254227003810603353404917692828675683960374014460100183600654180219307940050482053116047863100780715354952188487261329159713033753269
PO_7721924460929903681414254
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
4631608826532850763264232292923414738004009859674185797691355198317235673715933889169146792492840846881947556476602803317468290067404252127762123442574344
CO_4631608826532850763264232
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.54414, 0, 0 ], [ -0.000001, 24.54414, 0 ], [ -0.000001, -0.000001, 24.54414 ] ]
[ [ 22.9828, -4.31451, -28.5091 ], [ 21.604, -3.90286, -29.7316 ], [ 24.406, -5.37192, -29.5124 ], [ 46.7626, 44.9412, 1.22307 ], [ 46.852, 46.8707, 1.40287 ], [ 47.2582, 44.8249, -0.43206 ], [ 11.6765, 2.30708, 14.4116 ], [ 12.386, 2.94821, 16.3217 ], [ 10.6676, 0.617682, 14.819 ], [ -4.61235, -11.8707, -0.765721 ], [ -3.86954, -12.8789, -2.29586 ], [ -5.67115, -10.0809, -0.574142 ], [ 4.89091, 32.5574, 17.9784 ], [ 6.13316, 33.3488, 19.33 ], [ 6.18814, 31.7229, 16.5409 ], [ -4.4065, 11.1808, 8.89008 ], [ -5.76942, 9.83036, 9.33649 ], [ -3.88123, 10.941, 6.91985 ], [ 45.711, 25.2031, 13.1541 ], [ 46.6553, 26.4882, 14.0856 ], [ 45.3681, 25.0536, 11.3501 ], [ -0.494969, -28.7943, 9.11125 ], [ 0.239521, -29.5241, 7.67117 ], [ -1.78213, -27.8627, 8.33754 ], [ 31.8272, -34.2981, 20.3947 ], [ 32.7913, -33.2692, 21.2317 ], [ 32.0985, -35.9351, 21.4334 ], [ 10.2312, -30.4323, -26.3267 ], [ 11.4033, -29.2241, -26.8104 ], [ 10.6701, -30.6802, -24.6532 ], [ -8.43769, 3.65395, 8.10657 ], [ -9.68325, 3.52834, 6.98233 ], [ -8.21428, 2.37244, 9.6419 ], [ -11.6542, 28.2092, 52.4552 ], [ -13.4563, 28.4242, 52.5625 ], [ -11.306, 26.5718, 51.4693 ], [ 15.3594, -29.1533, -14.2483 ], [ 15.9831, -30.5542, -15.2015 ], [ 14.6629, -29.9279, -12.7867 ], [ 28.5207, 15.802, 37.6303 ], [ 28.2553, 14.4036, 36.2966 ], [ 30.1599, 14.8672, 38.3979 ], [ -1.2993, 1.06151, 0.638249 ], [ -1.14615, 0.730458, 2.50956 ], [ 0.304889, 0.336246, -0.162204 ], [ -28.7447, 23.9777, 32.6896 ], [ -28.0461, 25.8995, 31.7598 ], [ -30.4329, 24.2954, 32.5686 ], [ -33.8947, 10.561, 24.6532 ], [ -34.829, 9.80537, 23.2657 ], [ -32.373, 11.0739, 23.4926 ], [ -19.6179, 64.5723, -20.6781 ], [ -19.0775, 63.2317, -19.5939 ], [ -20.2169, 63.3925, -22.1731 ], [ 68.7454, 21.8937, 40.6397 ], [ 69.0954, 23.5482, 39.4176 ], [ 66.891, 21.523, 40.2764 ], [ 56.9884, -20.8927, 3.87928 ], [ 55.3815, -21.1787, 4.83917 ], [ 56.5393, -21.9536, 2.42959 ], [ 30.9146, 19.4903, -13.307 ], [ 32.4538, 18.526, -13.9131 ], [ 29.7171, 18.0938, -13.3893 ], [ -16.0308, 7.08497, 63.4033 ], [ -15.6007, 8.65721, 62.58 ], [ -14.5394, 5.93255, 62.7833 ], [ 9.39466, 0.258084, -1.10181 ], [ 11.2584, 0.859577, -1.29075 ], [ 9.66782, -1.51836, -1.45726 ], [ 44.3065, 4.00771, 23.4772 ], [ 44.1708, 5.01763, 25.2738 ], [ 45.5712, 2.88656, 23.8201 ], [ -2.11342, 61.542, 28.6616 ], [ -2.91954, 61.5593, 27.1035 ], [ -1.81596, 63.3641, 28.824 ], [ 10.8255, 39.5063, 9.66056 ], [ 9.68597, 38.1032, 8.56144 ], [ 12.1267, 39.8293, 8.62962 ], [ -18.8838, 20.6073, 20.6052 ], [ -19.9009, 19.3409, 19.8399 ], [ -17.3782, 20.1594, 21.3476 ], [ 31.5059, 33.3503, 51.8533 ], [ 31.9867, 31.4837, 52.2114 ], [ 29.8546, 33.2875, 52.0649 ], [ 13.0173, 33.5248, 19.8515 ], [ 12.279, 34.4009, 18.1512 ], [ 13.5043, 31.6015, 19.2516 ], [ 2.36501, -24.8531, 22.1472 ], [ 1.21316, -26.2003, 21.6553 ], [ 3.76985, -25.7651, 22.0541 ], [ 0.222803, 17.4019, 4.75117 ], [ 1.92431, 16.6969, 4.14482 ], [ -0.60576, 18.1905, 3.29432 ], [ 0.972433, 3.20563, 14.1499 ], [ 2.50133, 1.90193, 13.9046 ], [ 1.16417, 3.28842, 16.1052 ], [ -34.7457, 53.412, -30.676 ], [ -33.2489, 53.8204, -31.4894 ], [ -34.717, 52.15, -29.5507 ], [ 3.50232, 52.2252, -16.9589 ], [ 4.41823, 53.1789, -15.8968 ], [ 3.10349, 50.6748, -16.2502 ], [ -34.6597, 39.2384, 2.43335 ], [ -34.4317, 37.5052, 1.58707 ], [ -36.4655, 39.1877, 2.55136 ], [ 20.6433, 38.1092, 14.5756 ], [ 21.2118, 39.7086, 13.9408 ], [ 20.8828, 37.4169, 12.8917 ], [ -17.3679, -12.6624, 7.04092 ], [ -17.0208, -13.9356, 5.70283 ], [ -19.0845, -13.2288, 7.67919 ], [ -46.8765, 3.85375, 18.7515 ], [ -46.438, 2.55936, 19.8752 ], [ -45.718, 5.27918, 19.1482 ], [ -21.8065, -13.3325, 34.1892 ], [ -21.7825, -14.8022, 35.1194 ], [ -24.0295, -13.1842, 34.2488 ], [ 16.2185, 15.6799, 32.2319 ], [ 17.6261, 14.5887, 32.9628 ], [ 16.0336, 15.1699, 30.3959 ], [ -21.3725, -0.842334, 35.5674 ], [ -20.3799, -2.16842, 36.0387 ], [ -23.0238, -1.95609, 35.0848 ], [ 41.403, 7.71566, 35.7693 ], [ 41.0075, 6.12041, 34.2155 ], [ 41.969, 6.78654, 37.1237 ], [ -9.63638, -35.0537, -8.39578 ], [ -8.15426, -35.2867, -9.07928 ], [ -10.4176, -36.0109, -9.92464 ], [ 52.8576, -17.9643, -13.3282 ], [ 54.4489, -17.354, -12.3646 ], [ 51.4712, -19.0304, -12.2376 ], [ 15.9729, 0.537943, 11.8588 ], [ 14.1673, 0.814719, 12.3884 ], [ 16.0229, -1.20781, 11.3879 ], [ -34.0001, -4.04857, 45.5939 ], [ -34.2951, -4.441, 43.707 ], [ -32.7223, -5.2689, 46.2368 ], [ 7.85784, -11.3659, -9.42586 ], [ 8.05357, -11.037, -7.52922 ], [ 9.58036, -10.5628, -9.94176 ], [ 22.3395, 18.2461, 14.0675 ], [ 21.4469, 19.671, 15.1345 ], [ 22.8918, 18.6524, 12.3977 ], [ 9.56037, 21.2117, -9.41372 ], [ 9.09333, 20.8537, -7.12488 ], [ 8.2334, 20.5591, -10.665 ], [ 23.0474, 52.1145, 30.2401 ], [ 24.8245, 52.3941, 30.9448 ], [ 22.0446, 53.7129, 30.014 ], [ -6.52186, 6.96187, 3.10717 ], [ -7.12868, 8.43286, 2.35949 ], [ -7.82875, 5.80706, 3.81527 ], [ 14.6932, -29.677, 15.823 ], [ 13.0553, -29.5763, 15.6457 ], [ 14.8137, -31.8722, 15.8496 ], [ 1.93761, 17.1613, 42.9152 ], [ 2.37751, 15.4555, 43.6506 ], [ 1.93142, 16.994, 41.1693 ], [ 42.3184, 42.2635, -0.188196 ], [ 44.0148, 43.157, 0.337419 ], [ 40.8867, 41.8662, 0.922745 ], [ 21.6207, 10.7061, -29.9798 ], [ 21.3592, 8.85806, -29.6621 ], [ 21.139, 11.7145, -31.3934 ], [ -14.5722, 42.1666, 3.24101 ], [ -16.1631, 41.3966, 3.83446 ], [ -14.0704, 43.8567, 4.66441 ], [ 11.9822, -28.0637, 31.0222 ], [ 12.9342, -28.3009, 32.3401 ], [ 11.5513, -26.153, 30.9179 ], [ 2.88086, 36.2622, 1.75586 ], [ 0.969324, 36.1812, 2.24358 ], [ 2.77433, 35.7264, -0.142597 ], [ -12.2449, -13.7908, 12.3317 ], [ -10.8492, -14.728, 11.8165 ], [ -12.6609, -12.1936, 10.8263 ], [ -6.27456, 4.44185, 15.4797 ], [ -5.01864, 4.63067, 16.9545 ], [ -5.58181, 3.04007, 14.1537 ], [ 26.7048, -12.5521, -4.06847 ], [ 24.8948, -12.7712, -4.88905 ], [ 27.5947, -14.4293, -5.20967 ], [ 21.5592, 5.49261, 43.6217 ], [ 20.8068, 4.86246, 45.3371 ], [ 23.4424, 5.30143, 43.6228 ], [ 14.8461, 25.2837, 47.3737 ], [ 16.6251, 25.8126, 47.8253 ], [ 14.7089, 23.389, 47.2307 ], [ -16.6355, 9.80722, 22.1076 ], [ -14.8389, 9.70915, 22.0778 ], [ -17.0066, 9.42911, 23.8704 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
5512558783044609960956347218495877578486340510287197817110800345256831919456885556075262844661764118207424803642050289538856933074475280173814594166567287
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.0263242, -0.0142309, -0.0395872 ], [ 0.0247045, -0.00484133, 0.0162794 ], [ -0.0462318, 0.0202275, 0.0245375 ], [ -0.0140815, 0.0480018, 0.0571438 ], [ -0.00965723, -0.0460049, -0.00293245 ], [ 0.0184101, -0.0123107, -0.0678162 ], [ -0.0144591, -0.0369621, 0.0791649 ], [ -0.0178796, -0.0208244, -0.0749399 ], [ 0.0306008, 0.0552184, -0.0128445 ], [ -0.0185413, 0.0128996, 0.0083246 ], [ -0.0256151, 0.0556837, 0.0180647 ], [ 0.043964, -0.052936, -0.0336188 ], [ 0.0776624, -0.007131, 0.00404403 ], [ -0.0273138, -0.0281633, -0.0386265 ], [ -0.039525, 0.0375673, 0.0469356 ], [ -0.0148721, -0.034092, -0.0604314 ], [ 0.0374623, 0.0293732, -0.00559247 ], [ -0.0196784, 0.0128948, 0.0731498 ], [ -0.0155544, 0.00229681, 0.024536 ], [ 0.0157133, -0.00656458, -0.035744 ], [ 0.0151107, 0.00944165, -0.00361853 ], [ 0.0108232, 0.0059777, 0.0298047 ], [ 0.0188878, -0.0266184, -0.0233024 ], [ -0.0323398, 0.0215413, -0.00280862 ], [ -0.0604549, -0.130235, -0.0362854 ], [ 0.0789473, 0.0935039, 0.0611697 ], [ -0.0167004, 0.0349176, -0.0325444 ], [ -0.0343103, -0.00193728, -0.0360279 ], [ 0.0379527, 0.0162845, -0.0232499 ], [ -0.00295795, -0.0168461, 0.0573212 ], [ 0.096655, 0.0102451, 0.0878825 ], [ -0.0747408, -0.0182448, -0.0528805 ], [ -0.0276155, 0.013763, -0.0313949 ], [ 0.0281634, -0.0434536, -0.0205657 ], [ 0.00057488, -0.00570049, 0.00190604 ], [ -0.0130361, 0.0495256, 0.0236658 ], [ -0.00804703, 0.0184909, -0.00119549 ], [ 0.00944076, -0.0123289, -0.0150907 ], [ -0.0018224, 0.00113894, 0.0147492 ], [ 0.0392708, -0.0805136, -0.0254088 ], [ -0.00914917, 0.0345551, 0.0323449 ], [ -0.0434501, 0.0316009, -0.00810627 ], [ 0.0342089, -0.0379734, 0.0354469 ], [ -0.00087914, 0.0223112, -0.0355822 ], [ -0.0229223, 0.0206476, 0.0117678 ], [ 0.0725129, 0.0754144, -0.0256904 ], [ -0.00366392, -0.0740889, 0.0286612 ], [ -0.0602662, -0.00099543, -0.00481573 ], [ 0.0432424, -0.00491634, -0.0542181 ], [ -0.0134656, -0.00171905, 0.00517991 ], [ -0.0247897, -0.00290078, 0.0451155 ], [ -0.0126733, -0.0177201, -0.0498447 ], [ 0.00504238, -0.00162133, 0.0167069 ], [ 0.0114083, 0.0311454, 0.03651 ], [ -0.045149, 0.0307199, -0.0241359 ], [ 0.00064696, -0.0483747, 0.0267053 ], [ 0.0447884, 0.00204795, 0.0133694 ], [ -0.0537578, -0.0187154, -0.0052513 ], [ 0.0237865, 0.00752059, 0.00465704 ], [ 0.0161636, 0.00639236, 0.00044987 ], [ 0.0541341, -0.0184356, -0.0266591 ], [ -0.0291826, 0.0268559, 0.00877294 ], [ -0.00841037, 0.00046979, 0.0197899 ], [ 0.0454172, -0.0295114, -0.0291849 ], [ 0.00340503, 0.00825781, 0.00770352 ], [ -0.0506957, 0.023349, 0.0261862 ], [ 0.0616532, 0.00715905, -0.00745946 ], [ -0.0513367, -0.00787269, 0.00604436 ], [ -0.0125754, 0.00711295, 0.00593484 ], [ -0.056117, 0.0718404, 0.0493661 ], [ -0.00646483, -0.0235532, -0.064719 ], [ 0.0495775, -0.0464304, 0.0145786 ], [ 0.0204358, 0.0145231, 0.0261073 ], [ -0.0299277, -0.0115197, -0.0458324 ], [ 0.00902867, -0.00768233, 0.0153234 ], [ -0.104599, -0.0847806, 0.0122908 ], [ 0.0251916, 0.055051, 0.0347825 ], [ 0.0712751, 0.0225347, -0.0543361 ], [ -0.0349713, 0.0505068, -0.0179958 ], [ 0.00218421, -0.0230146, -0.00333984 ], [ 0.0322682, -0.0340303, 0.0213482 ], [ 0.119592, -0.0562352, -0.00046832 ], [ -0.00324933, 0.0424807, -0.00970917 ], [ -0.112125, 0.00955417, 0.00857071 ], [ -0.0200006, -0.0191461, -0.0800498 ], [ 0.0337241, -0.0359721, 0.069883 ], [ -0.018715, 0.0573074, 0.0191961 ], [ -0.0902492, 0.0369824, 0.00376006 ], [ -0.0118724, 0.00714801, -0.00887603 ], [ 0.100305, -0.0504038, -0.00312818 ], [ 0.0194336, -0.0129313, -0.0231565 ], [ -0.0269851, 0.0148893, 0.0174429 ], [ 0.00855151, 0.00159447, 0.0103883 ], [ 0.060689, -0.0435274, 0.0296391 ], [ -0.0604499, 0.0372965, -0.00762385 ], [ -0.00055699, 0.0120866, -0.0390492 ], [ -0.0729865, 0.0624836, -0.0293428 ], [ 0.0487885, -0.00995845, -0.0300225 ], [ 0.0178781, -0.0633475, 0.0621431 ], [ -0.0400892, -0.0134384, -0.100766 ], [ 0.0325519, 0.0480387, 0.0637519 ], [ 0.00465691, -0.0399949, 0.0306615 ], [ 0.00183175, -0.0307179, -0.00553289 ], [ 0.00743198, 0.0286535, 0.00885283 ], [ -0.00697932, 0.0207188, 0.00772296 ], [ -0.00538316, -0.0194328, -0.0304454 ], [ 0.00767037, 0.0413582, 0.0286993 ], [ -0.0097333, -0.0274405, 0.00972149 ], [ -0.0214619, -0.0283329, -0.00608834 ], [ 0.00079673, 0.0166679, 0.0111323 ], [ 0.026431, 0.0150178, 0.00005065 ], [ 0.0037048, 0.035532, 0.00770121 ], [ 0.0001785, -0.0304378, 0.0210916 ], [ -0.00887328, -0.00522148, -0.0176452 ], [ -0.11845, 0.0600892, -0.0204212 ], [ 0.0153019, -0.057256, 0.0285431 ], [ 0.100927, 0.00256126, -0.0126768 ], [ 0.0285504, -0.0362549, -0.0148503 ], [ -0.030108, 0.0187397, -0.0210928 ], [ 0.0016263, 0.00999794, 0.0314246 ], [ -0.0978061, 0.00668279, -0.0289966 ], [ 0.0485278, -0.0419182, 0.0133536 ], [ 0.0469797, 0.0366448, 0.0118111 ], [ -0.0358004, -0.0248683, -0.104517 ], [ 0.0106731, 0.0485408, 0.0514578 ], [ 0.0190036, -0.0254822, 0.045258 ], [ -0.126821, -0.0035893, -0.0137534 ], [ 0.140736, -0.00890447, -0.0300477 ], [ -0.0113782, 0.016457, 0.0391415 ], [ 0.00224341, -0.00751725, 0.0433882 ], [ -0.0512113, -0.0318987, -0.0132278 ], [ 0.0541401, 0.0307912, -0.0162047 ], [ -0.02827, 0.00917972, 0.0024957 ], [ 0.0258784, 0.00635203, 0.00392239 ], [ 0.00403698, -0.0142867, -0.00339124 ], [ -0.00226335, -0.0181696, -0.0350536 ], [ 0.0141926, 0.00927253, 0.0404329 ], [ -0.0159909, 0.0123096, -0.00185972 ], [ 0.0736763, 0.0354433, 0.0285934 ], [ -0.0198004, -0.00458427, -0.0308592 ], [ -0.054225, -0.0287743, 0.00485398 ], [ -0.0100521, 0.00373712, 0.030892 ], [ 0.0137166, -0.0215492, -0.0434086 ], [ -0.00219393, 0.0187595, -0.00051259 ], [ -0.0193517, -0.0147354, 0.0776393 ], [ 0.00260925, 0.0119652, -0.115431 ], [ 0.0107599, 0.00647153, 0.039054 ], [ -0.00450301, 0.0262085, 0.00855213 ], [ -0.0327165, 0.00864197, -0.00888565 ], [ 0.0314613, -0.0257298, 0.00527051 ], [ 0.0203311, -0.0626835, 0.034094 ], [ -0.0288602, 0.0238386, -0.0150183 ], [ 0.012902, 0.0333637, -0.0195272 ], [ 0.117195, -0.101575, 0.0163473 ], [ -0.128906, 0.0232757, -0.0164846 ], [ 0.00355731, 0.0688536, 0.00429253 ], [ 0.0130409, -0.0174036, 0.0554322 ], [ -0.00712805, 0.0246594, -0.0118856 ], [ -0.00208439, -0.00607203, -0.0421176 ], [ 0.0419883, 0.00230745, -0.0116497 ], [ -0.0587831, -0.0187042, 0.00724522 ], [ 0.0198909, 0.00569318, 0.00873033 ], [ 0.0178197, -0.0127081, 0.0527554 ], [ -0.00367864, 0.0221933, -0.0366146 ], [ -0.0129767, -0.0117293, -0.0210032 ], [ 0.00625934, 0.0558938, 0.0587555 ], [ 0.0107528, 0.014573, -0.0103025 ], [ -0.0145008, -0.0733196, -0.0497703 ], [ -0.0993296, 0.0916246, -0.121628 ], [ 0.0804044, -0.02285, 0.111943 ], [ 0.0141596, -0.062771, 0.00561557 ], [ -0.0670457, -0.0357351, -0.0551581 ], [ 0.051727, 0.00861277, -0.00276894 ], [ 0.00382895, 0.0226004, 0.0457076 ], [ -0.0453498, 0.0829599, -0.0356515 ], [ 0.0350375, -0.0226603, -0.0164394 ], [ 0.0169922, -0.0521858, 0.0604415 ], [ 0.0380449, -0.0342393, -0.0215095 ], [ -0.0100923, -0.0035838, -0.0385335 ], [ -0.0284153, 0.0447166, 0.0572371 ], [ -0.0173216, -0.0857894, -0.0705501 ], [ 0.0452265, 0.0055175, 0.031729 ], [ -0.0310364, 0.0789994, 0.0370873 ], [ 0.00954777, -0.00709962, 0.0348136 ], [ 0.0204255, 0.0147246, -0.0268197 ], [ -0.0297529, -0.00587511, 0.00366893 ], [ 0.0190237, -0.00660174, 0.0142235 ], [ -0.0362874, -0.01328, -0.0108476 ], [ 0.0206163, 0.0255502, -0.0087158 ], [ -0.00678634, 0.00226847, 0.0124362 ], [ 0.0164812, -0.00544382, -0.0131327 ], [ -0.00711388, 0.00081362, -0.00047118 ] ]
null
[]
null
null
null
-1,103.29613
null
0.058389
0.18181
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:15:39
135624126211905543424851744598319540369173621357091164620277159535567112213948387297015180246242474948044972048889099624763899525692119425481446734430500
PO_1356241262119055434248517
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
4674460302849910751913181517076566817897367597415160071835057275566680323282776125028615741625440667653536549603327534480265691981523851021388690657285215
CO_4674460302849910751913181
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 23.97183, 0, 0 ], [ -0.000001, 23.97183, 0 ], [ -0.000001, -0.000001, 23.97183 ] ]
[ [ 23.8251, -4.04486, -27.6932 ], [ 22.475, -4.39138, -28.9308 ], [ 25.1309, -5.39007, -28.0828 ], [ 46.6043, 44.3849, 2.12325 ], [ 47.2743, 46.0239, 1.61725 ], [ 46.0091, 43.5677, 0.335714 ], [ 9.2794, 1.69732, 13.5481 ], [ 10.3591, 2.62184, 14.6055 ], [ 9.52165, -0.264167, 14.2049 ], [ -4.92286, -9.9296, -1.64138 ], [ -3.24573, -10.7686, -2.08151 ], [ -4.95915, -8.46897, -0.308253 ], [ 6.92187, 30.8608, 17.2429 ], [ 7.42797, 32.1341, 18.6972 ], [ 7.82283, 31.4145, 15.6429 ], [ -6.99264, 11.7306, 9.13345 ], [ -8.01667, 10.0813, 8.8487 ], [ -6.08971, 12.5967, 7.68232 ], [ 43.792, 24.5809, 13.4175 ], [ 45.569, 25.3639, 13.17 ], [ 42.8098, 23.6329, 11.9207 ], [ 0.136325, -28.5905, 9.1607 ], [ 0.301404, -30.2171, 8.50068 ], [ -1.54749, -27.9532, 8.33202 ], [ 31.8565, -33.2562, 22.5121 ], [ 33.2577, -31.717, 22.4662 ], [ 32.6178, -34.7738, 21.7333 ], [ 10.7146, -28.8103, -24.5867 ], [ 12.6183, -28.7844, -24.8805 ], [ 10.7965, -28.6538, -22.7661 ], [ -11.0428, 2.75726, 7.57448 ], [ -12.6513, 2.36434, 8.49601 ], [ -11.2881, 2.93175, 5.71617 ], [ -11.1423, 26.7657, 50.3845 ], [ -12.9041, 27.1473, 49.9179 ], [ -10.4679, 26.0082, 48.934 ], [ 13.7025, -27.9609, -11.465 ], [ 13.7754, -29.6242, -12.5174 ], [ 11.7453, -27.7415, -11.1509 ], [ 26.2711, 14.7385, 34.6944 ], [ 26.184, 13.0057, 33.9679 ], [ 27.4088, 14.8287, 36.1024 ], [ 0.466212, 1.15972, 0.990314 ], [ 1.54845, 1.74546, 2.34662 ], [ 1.41599, 0.970764, -0.21519 ], [ -28.5255, 20.1523, 30.602 ], [ -27.9919, 21.478, 29.497 ], [ -29.6089, 21.0302, 31.5201 ], [ -31.81, 10.736, 24.7554 ], [ -32.9452, 10.2626, 23.4842 ], [ -30.4253, 11.4243, 23.9622 ], [ -16.5609, 63.2599, -20.1418 ], [ -18.2471, 62.3204, -19.6266 ], [ -16.9262, 62.4732, -22.021 ], [ 68.2961, 19.7609, 40.4582 ], [ 68.3177, 20.9497, 38.951 ], [ 66.4144, 19.6892, 40.8477 ], [ 55.0282, -20.0551, 1.60397 ], [ 54.43, -21.3075, 2.95479 ], [ 54.6526, -20.8922, 0.101473 ], [ 30.3442, 18.5142, -13.811 ], [ 31.596, 16.9666, -13.9789 ], [ 28.6484, 18.1532, -13.8952 ], [ -15.5016, 7.42529, 59.8006 ], [ -15.7686, 7.92948, 58.0938 ], [ -14.193, 6.08519, 59.9691 ], [ 7.52431, 2.69953, -3.72005 ], [ 8.28408, 1.35426, -4.14842 ], [ 7.72705, 4.14828, -5.03811 ], [ 44.2306, 3.9729, 23.0742 ], [ 43.7866, 4.94828, 24.2747 ], [ 45.8213, 2.95927, 23.6587 ], [ -3.62927, 61.5847, 28.9208 ], [ -4.52924, 63.1878, 28.338 ], [ -1.98279, 62.3945, 29.1189 ], [ 9.10629, 37.7665, 9.66379 ], [ 8.47551, 36.3461, 8.62175 ], [ 10.5859, 38.3199, 9.0061 ], [ -16.364, 20.7374, 19.3175 ], [ -17.354, 19.0164, 19.1081 ], [ -15.6622, 20.437, 20.8609 ], [ 31.554, 32.8947, 50.2628 ], [ 31.1955, 31.1705, 50.4838 ], [ 30.2072, 34.0488, 49.2701 ], [ 14.3869, 32.1838, 19.4454 ], [ 14.923, 33.4996, 18.2733 ], [ 13.6572, 30.8406, 18.508 ], [ 2.93636, -24.2694, 21.1697 ], [ 1.50596, -25.6675, 20.9818 ], [ 4.48052, -25.0279, 20.6411 ], [ 1.08281, 16.0907, 4.28186 ], [ 1.76769, 14.8146, 3.07256 ], [ 0.329706, 17.472, 3.5488 ], [ 0.942654, 2.3234, 13.3365 ], [ 1.33939, 0.693207, 13.4572 ], [ 1.25246, 2.93778, 14.8754 ], [ -34.6115, 52.0647, -30.6841 ], [ -33.0054, 52.2038, -31.4776 ], [ -34.1171, 50.5504, -29.5352 ], [ 4.23012, 49.978, -18.4369 ], [ 3.14685, 50.5159, -17.2403 ], [ 5.32787, 48.3039, -17.6866 ], [ -34.358, 37.8999, 3.82029 ], [ -33.4936, 36.4448, 2.95462 ], [ -35.7606, 38.5617, 2.82034 ], [ 19.498, 35.5903, 13.2526 ], [ 20.391, 37.009, 13.5045 ], [ 19.2406, 35.4745, 11.5867 ], [ -16.7802, -14.7831, 7.57089 ], [ -16.5169, -15.345, 5.66926 ], [ -18.5755, -14.1065, 7.85896 ], [ -46.5583, 4.11379, 18.4391 ], [ -46.3356, 2.42156, 19.5086 ], [ -44.8444, 4.9645, 18.0645 ], [ -22.0103, -13.9573, 32.029 ], [ -21.6362, -15.8482, 32.7032 ], [ -22.6844, -14.3216, 30.4731 ], [ 13.6086, 15.9935, 33.1395 ], [ 14.9026, 14.5483, 33.1324 ], [ 13.8212, 16.8283, 31.6558 ], [ -22.105, -3.07231, 37.6652 ], [ -20.5374, -4.21929, 37.9574 ], [ -23.0704, -3.60974, 35.8765 ], [ 39.5271, 7.17039, 33.7549 ], [ 39.0384, 5.90236, 32.5414 ], [ 39.8462, 6.58789, 35.3614 ], [ -8.68959, -34.9126, -7.97503 ], [ -7.14135, -35.5036, -9.09493 ], [ -10.4391, -35.2218, -8.94828 ], [ 51.4245, -18.5573, -13.7114 ], [ 53.1884, -17.6667, -12.8224 ], [ 50.6136, -19.5533, -12.435 ], [ 16.217, -0.874186, 9.8805 ], [ 15.1783, 0.382777, 8.78028 ], [ 15.1413, -2.20635, 10.8227 ], [ -32.6882, -3.90436, 45.9535 ], [ -32.7044, -5.5429, 44.6033 ], [ -31.478, -4.88876, 47.1973 ], [ 5.01527, -10.4997, -9.01237 ], [ 4.8097, -11.5709, -7.71243 ], [ 6.70691, -10.6123, -9.48568 ], [ 22.5592, 15.2439, 14.7272 ], [ 22.2114, 16.8549, 15.2561 ], [ 23.7262, 15.1781, 13.4113 ], [ 9.24306, 20.4639, -9.50835 ], [ 8.63455, 20.5429, -7.72924 ], [ 7.8529, 19.6404, -10.5333 ], [ 22.6805, 57.7292, 26.9373 ], [ 21.802, 59.1928, 27.0711 ], [ 21.8354, 56.4813, 26.878 ], [ -6.08967, 6.7172, 3.68368 ], [ -7.38402, 7.85305, 2.99359 ], [ -6.61019, 5.00357, 3.6879 ], [ 15.3153, -30.005, 17.3684 ], [ 14.3789, -28.9458, 16.3174 ], [ 15.4718, -31.9163, 16.8655 ], [ 4.15455, 16.8885, 43.5278 ], [ 4.82917, 15.8126, 44.6592 ], [ 4.4553, 16.2775, 41.7574 ], [ 41.2341, 41.2456, 2.1905 ], [ 41.2135, 42.8062, 3.07497 ], [ 39.6994, 40.1525, 2.79641 ], [ 22.764, 10.8332, -29.6883 ], [ 21.6405, 9.39992, -29.63 ], [ 21.9569, 11.8597, -30.7797 ], [ -12.545, 43.0074, 4.82304 ], [ -13.6493, 41.5975, 4.81677 ], [ -13.5132, 44.0951, 5.99462 ], [ 7.98051, -24.3774, 32.4212 ], [ 7.54287, -26.3076, 32.6702 ], [ 7.83603, -23.6819, 34.0394 ], [ 3.03264, 35.8011, 0.638414 ], [ 1.29836, 34.8456, 1.145 ], [ 3.34356, 35.0618, -1.12633 ], [ -13.8475, -12.0903, 14.2192 ], [ -14.1916, -13.9608, 13.8062 ], [ -14.0832, -11.2321, 12.502 ], [ -6.32307, 4.84401, 14.5592 ], [ -5.3309, 6.18008, 15.7211 ], [ -5.49841, 3.20449, 14.4401 ], [ 27.5568, -12.8882, -4.82668 ], [ 25.5564, -12.7815, -5.25384 ], [ 27.9549, -14.6178, -5.2978 ], [ 20.4558, 6.82058, 42.2367 ], [ 19.9017, 5.81463, 44.0443 ], [ 22.1711, 6.09199, 42.0846 ], [ 15.268, 25.5896, 45.5738 ], [ 17.2279, 25.6677, 45.5654 ], [ 15.1496, 23.8291, 45.7702 ], [ -14.4604, 9.57631, 20.9856 ], [ -12.6223, 9.56632, 20.5213 ], [ -14.7171, 8.85148, 22.3522 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9253118640494742423522553770348546109725881796779246611425628454413264582500970121722923605333393053988137674753772790179804421177865311761300390731420631
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.0111434, -0.0403512, -0.00753369 ], [ 0.00528609, 0.0156071, 0.00119643 ], [ -0.0189629, 0.0250327, 0.011315 ], [ -0.0309066, -0.0372862, -0.0713857 ], [ 0.00179179, -0.0030887, 0.00110713 ], [ 0.0285964, 0.0362626, 0.0685988 ], [ -0.00748215, -0.0827119, 0.00691837 ], [ 0.0200007, 0.0132017, 0.0190764 ], [ -0.0117434, 0.0713595, -0.0291159 ], [ 0.0263517, 0.0145361, 0.0175685 ], [ -0.0355423, 0.0358497, 0.0166256 ], [ 0.0165303, -0.0499976, -0.0384846 ], [ 0.0218082, 0.0441401, 0.00858188 ], [ 0.00288385, -0.033283, -0.0449476 ], [ -0.0259024, -0.0125688, 0.0397747 ], [ -0.011352, 0.0199663, -0.033186 ], [ 0.0347307, 0.0286103, -0.00030581 ], [ -0.0196515, -0.0380025, 0.0203624 ], [ 0.0133984, -0.023307, -0.0281591 ], [ -0.0455181, -0.0264855, -0.00976149 ], [ 0.0320304, 0.0456453, 0.0327009 ], [ -0.055465, 0.0542599, -0.0170297 ], [ 0.00909712, -0.0325745, -0.00579993 ], [ 0.0440891, -0.0195431, 0.0232141 ], [ 0.0536609, 0.0351036, -0.00877331 ], [ -0.046841, -0.0506619, 0.0069185 ], [ -0.00692441, 0.0151476, 0.00738801 ], [ 0.0228022, -0.0125215, 0.00938948 ], [ -0.0230136, 0.011526, -0.0143891 ], [ -0.014121, 0.00228722, 0.00307531 ], [ -0.0194878, -0.00001837, 0.00651171 ], [ 0.0308159, 0.00583259, -0.028566 ], [ -0.00305558, -0.0107113, 0.0216966 ], [ -0.036836, 0.0168833, 0.0188508 ], [ 0.0145848, -0.00108024, 0.00371147 ], [ 0.0170203, -0.0086171, -0.0253008 ], [ -0.0499152, -0.0420928, -0.0197333 ], [ 0.00037655, 0.0355828, 0.0245874 ], [ 0.059238, -0.00346586, -0.0004493 ], [ -0.0109663, -0.00849776, -0.0190942 ], [ 0.00523486, 0.0221028, 0.0143068 ], [ 0.00158232, -0.0196996, 0.0030941 ], [ -0.152054, 0.0435549, 0.204093 ], [ -0.00419613, -0.00178452, 0.00282052 ], [ 0.156275, -0.0342425, -0.196323 ], [ 0.0673706, -0.0416505, -0.0585092 ], [ 0.0127558, -0.00519718, -0.0152516 ], [ -0.0813459, 0.0507976, 0.0772777 ], [ -0.0387532, -0.0256682, 0.0506947 ], [ -0.0132542, -0.0103789, -0.0232949 ], [ 0.0418988, 0.0303786, -0.0272971 ], [ -0.0866349, -0.0733534, -0.0565586 ], [ 0.0588113, 0.0401067, 0.0071222 ], [ 0.035848, 0.040799, 0.0483176 ], [ -0.0415401, 0.0263812, -0.0284545 ], [ 0.00637759, -0.0168227, 0.0373578 ], [ 0.0367521, -0.010207, -0.00479076 ], [ -0.00159245, -0.0294129, 0.066161 ], [ 0.00790259, 0.0406271, -0.0263101 ], [ -0.00293623, -0.00896994, -0.0413276 ], [ 0.103539, -0.00831, 0.0068863 ], [ -0.0565339, 0.0312354, -0.00085057 ], [ -0.0433755, -0.025539, -0.0108476 ], [ 0.0229396, -0.0352162, 0.0538407 ], [ 0.00593193, 0.00816414, -0.0351711 ], [ -0.0252743, 0.0204746, -0.0147416 ], [ -0.0777043, 0.176655, 0.0217246 ], [ 0.0803865, -0.134387, -0.0533995 ], [ -0.00315179, -0.0440038, 0.0302761 ], [ 0.0839462, -0.125893, -0.116493 ], [ -0.0460526, 0.0994793, 0.125204 ], [ -0.0399569, 0.029455, -0.011586 ], [ -0.0159645, 0.0563312, -0.0109588 ], [ 0.00907971, -0.0390034, 0.00668924 ], [ 0.00555295, -0.00884492, 0.00689127 ], [ -0.0759931, -0.0284611, 0.0214427 ], [ 0.00651659, 0.0111422, 0.0055729 ], [ 0.0694507, 0.0220505, -0.030304 ], [ -0.0566684, -0.039346, -0.0645443 ], [ 0.0134245, 0.0490379, 0.0109001 ], [ 0.0399849, -0.00607308, 0.0583459 ], [ -0.0167946, 0.0785468, -0.0243802 ], [ -0.0217169, -0.0292513, -0.0224254 ], [ 0.03327, -0.0544856, 0.0454363 ], [ 0.0103247, 0.0549872, 0.02072 ], [ -0.00184202, -0.00669685, 0.00422425 ], [ -0.00686599, -0.025839, -0.0114822 ], [ -0.0472595, -0.0218676, -0.00264926 ], [ 0.037588, 0.0255271, -0.00646433 ], [ 0.00724392, -0.00222314, -0.00724273 ], [ 0.0323413, -0.0755074, 0.0213389 ], [ -0.0158218, 0.0337999, 0.0105737 ], [ -0.0154244, 0.0436849, -0.0358939 ], [ -0.0428533, 0.0533914, -0.0847308 ], [ 0.0292446, -0.100091, 0.00238833 ], [ 0.0109007, 0.0381711, 0.0908884 ], [ -0.0115991, -0.0637735, 0.0335764 ], [ 0.0253587, 0.0101517, -0.0294869 ], [ -0.0215564, 0.0452726, -0.017839 ], [ 0.0843329, -0.0980085, -0.0425984 ], [ -0.0384975, 0.0226836, 0.0611817 ], [ -0.0449101, 0.0771442, -0.0150145 ], [ 0.0069315, 0.00476051, -0.0113028 ], [ -0.0164684, 0.0206663, 0.0005609 ], [ 0.0106038, -0.0201366, 0.00551457 ], [ -0.0277284, -0.0641027, 0.0853973 ], [ 0.0482918, 0.0719419, 0.0170695 ], [ -0.0243558, -0.0115391, -0.0872058 ], [ -0.0195241, 0.00584801, -0.0351698 ], [ -0.0150567, 0.0319816, 0.0507077 ], [ 0.0309776, -0.0197698, -0.0207282 ], [ 0.0380854, -0.0158774, 0.0113717 ], [ 0.014314, 0.0508592, -0.033619 ], [ -0.0433152, -0.0349556, 0.0192606 ], [ 0.0387569, -0.0542593, 0.0631157 ], [ -0.0133175, 0.0498534, -0.00425202 ], [ -0.0256999, -0.00056548, -0.0502946 ], [ 0.0207323, -0.053639, 0.0563312 ], [ -0.0223847, 0.0188796, 0.003642 ], [ 0.00699546, 0.0304352, -0.0588841 ], [ 0.0153142, -0.0421592, -0.0371365 ], [ -0.0574245, 0.0374876, -0.0182887 ], [ 0.0416984, 0.0031128, 0.0535538 ], [ -0.0188354, 0.0282728, -0.0572391 ], [ -0.00005103, -0.00653786, 0.0160357 ], [ 0.0142169, -0.0290075, 0.0426427 ], [ -0.0198849, -0.0211287, -0.0443643 ], [ -0.0391264, 0.0111442, 0.0174094 ], [ 0.0581277, 0.00547237, 0.0292569 ], [ 0.0813608, 0.0590207, 0.0160579 ], [ -0.0737343, -0.0471501, -0.0325728 ], [ -0.00540625, -0.00664382, 0.00869754 ], [ -0.015524, 0.00963048, -0.0265522 ], [ 0.0193181, -0.0339284, 0.0369409 ], [ 0.00272903, 0.0290315, -0.0132201 ], [ 0.0484591, -0.106105, 0.00205396 ], [ -0.00291233, 0.0718855, 0.0174061 ], [ -0.0356333, 0.0380446, -0.0264057 ], [ -0.0149796, 0.0700277, -0.0606719 ], [ -0.01646, -0.0531589, 0.0695252 ], [ 0.0359556, -0.00663683, -0.00556314 ], [ -0.0107813, -0.0571211, 0.0159086 ], [ -0.0118256, 0.053618, 0.0107328 ], [ 0.024527, 0.00633941, -0.0266637 ], [ -0.0463569, -0.014614, -0.00638787 ], [ 0.0109413, -0.00141365, -0.00655714 ], [ 0.0249897, 0.0193866, 0.0140105 ], [ 0.225242, 0.182727, -0.0055818 ], [ -0.0492144, 0.0520326, 0.0135489 ], [ -0.174825, -0.239324, -0.00949878 ], [ 0.00821837, 0.015306, -0.00317106 ], [ 0.0121181, -0.01709, 0.00181112 ], [ -0.0155985, -0.00367621, -0.001037 ], [ 0.0313979, -0.0499898, 0.0369837 ], [ -0.0192377, 0.00450007, -0.0295291 ], [ -0.0131945, 0.0371263, -0.00491531 ], [ -0.029964, 0.0559742, -0.093694 ], [ 0.0372382, -0.0592565, 0.0493469 ], [ -0.00851071, -0.00574982, 0.0355131 ], [ -0.0273595, -0.03126, 0.00025195 ], [ 0.0009322, 0.00669176, 0.0130553 ], [ 0.028111, 0.0211354, -0.00773679 ], [ 0.0353864, -0.0115545, 0.0470366 ], [ -0.00562777, -0.0193468, 0.00901813 ], [ -0.0241065, 0.0558118, -0.0515315 ], [ -0.0121221, 0.0268837, 0.0230875 ], [ -0.013233, -0.0219664, -0.00428491 ], [ 0.0207977, -0.00423284, -0.0186097 ], [ -0.0123836, -0.0789045, -0.0307265 ], [ 0.00935097, 0.0568626, 0.0017922 ], [ -0.00372723, 0.0134398, 0.0310452 ], [ -0.0479401, -0.0526768, -0.02196 ], [ 0.057728, 0.0257815, -0.00946193 ], [ -0.00796795, 0.0277371, 0.0288947 ], [ -0.00527002, -0.0255058, -0.0296582 ], [ 0.00946648, 0.0514771, 0.00192883 ], [ 0.00457767, -0.0195963, 0.024763 ], [ 0.00419058, 0.0609218, 0.0332478 ], [ -0.0245782, -0.0585505, -0.0359542 ], [ 0.00750868, 0.00111084, -0.00203924 ], [ -0.0405432, -0.0128369, -0.00248107 ], [ 0.0426282, -0.00719693, 0.010163 ], [ -0.00366272, 0.0104674, 0.00136272 ], [ -0.00561776, -0.0598448, 0.0782484 ], [ 0.0206595, 0.0392998, -0.0675984 ], [ -0.0120019, -0.0009672, -0.00300632 ], [ 0.0658734, 0.0146966, -0.00232908 ], [ -0.0542461, 0.0140073, 0.0020647 ], [ -0.0120145, -0.0355374, -0.00108865 ], [ 0.0466685, 0.109619, -0.19474 ], [ -0.0210823, -0.0126046, 0.00591346 ], [ -0.0268852, -0.0999316, 0.189895 ] ]
null
[]
null
null
null
-1,103.41779
null
0.062446
0.29653
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:42:22
12039960199988156607324377974294419356647155429801195528631237640291299631371819714888939734842445679041121958610655885273798284133041155099904210221363825
PO_1203996019998815660732437
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
4676493865010521377272916558144548923886506695312895003704532660586205825640410001342632550654298492741247958734113184943101926244230911047425625746748624
CO_4676493865010521377272916
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 22.44247, 0, 0 ], [ -0.000001, 22.44247, 0 ], [ -0.000001, -0.000001, 22.44247 ] ]
[ [ 9.60278, 3.73218, 20.9887 ], [ 7.59712, 3.07052, 20.7289 ], [ 9.43845, 4.28904, 0.37658 ], [ 0.307835, 17.937, 3.14745 ], [ 1.31153, 17.8732, 4.52639 ], [ 21.099, 18.2878, 4.06446 ], [ 14.5037, 16.9502, 15.9274 ], [ 12.6029, 17.3591, 15.9629 ], [ 14.387, 15.2807, 16.4349 ], [ 18.3052, 3.84653, 3.16088 ], [ 17.6899, 4.73349, 1.83948 ], [ 18.9848, 2.44485, 2.41663 ], [ 16.273, 10.7726, 16.4256 ], [ 17.599, 11.6741, 17.1717 ], [ 14.5009, 11.2786, 17.1931 ], [ 1.89568, 16.9766, 20.4205 ], [ 3.59295, 16.7072, 20.0918 ], [ 1.4256, 17.4138, 22.345 ], [ 5.46103, 14.9106, 13.1933 ], [ 7.2684, 15.5436, 13.4391 ], [ 4.58148, 16.4626, 13.5782 ], [ 3.76398, 6.99029, 10.6708 ], [ 2.04639, 7.24854, 11.2417 ], [ 4.71116, 6.66677, 12.0157 ], [ 13.0471, 10.7873, 1.43976 ], [ 14.4285, 9.26784, 1.10742 ], [ 11.6526, 9.84678, 1.63431 ], [ 11.5101, 14.096, 5.85727 ], [ 12.1697, 12.3916, 5.37945 ], [ 11.9241, 15.3796, 4.62902 ], [ 1.90393, 3.56766, 19.6535 ], [ 1.15006, 3.8394, 21.0667 ], [ 2.88619, 2.19065, 20.2011 ], [ 21.0378, 1.36513, 12.6349 ], [ 0.409919, 1.17987, 11.823 ], [ 20.0315, 2.35238, 11.4915 ], [ 21.2093, 4.53535, 16.5407 ], [ 0.086804, 4.16603, 17.9491 ], [ 21.5155, 2.9639, 15.8426 ], [ 20.2705, 12.96, 19.02 ], [ 21.7922, 12.9907, 17.7307 ], [ 19.6678, 14.4751, 19.2257 ], [ 12.2534, 22.0935, 19.7882 ], [ 11.3219, 1.13901, 20.2868 ], [ 10.819, 21.0289, 18.925 ], [ 6.17181, 11.2754, 9.49446 ], [ 5.55251, 12.4294, 10.5593 ], [ 5.00606, 9.98572, 9.59835 ], [ 5.44289, 10.4305, 2.68426 ], [ 4.38779, 10.7562, 1.24743 ], [ 5.40275, 11.98, 3.59048 ], [ 18.6768, 14.3448, 8.65218 ], [ 17.7262, 13.3083, 7.0298 ], [ 17.3583, 14.0491, 9.50033 ], [ 3.47923, 9.51281, 20.3516 ], [ 3.01417, 10.5149, 19.0843 ], [ 1.7241, 8.32043, 20.5465 ], [ 14.1368, 22.3111, 15.0347 ], [ 14.31, 1.58689, 14.5588 ], [ 13.4337, 0.000205, 16.8575 ], [ 5.53173, 20.6626, 15.879 ], [ 5.42148, 21.9869, 14.7294 ], [ 3.44984, 20.4189, 15.7951 ], [ 15.3265, 6.73307, 22.0979 ], [ 13.7832, 5.83895, -0.023516 ], [ 15.93, 6.45917, 20.612 ], [ 17.824, 17.8465, 12.1031 ], [ 17.7843, 19.695, 11.7136 ], [ 16.3341, 17.448, 13.4443 ], [ 6.9394, 1.86342, 13.1124 ], [ 6.48745, 2.19835, 11.2531 ], [ 7.26682, 3.66028, 13.9535 ], [ 6.85097, 15.5049, 20.0999 ], [ 7.53386, 15.4251, 21.7793 ], [ 6.87992, 13.9536, 19.2663 ], [ 8.36718, 6.61153, 15.0016 ], [ 7.71442, 7.61049, 16.8155 ], [ 8.68587, 8.0374, 14.1064 ], [ 14.8083, 6.23256, 9.17801 ], [ 14.3528, 5.55401, 10.8634 ], [ 16.7469, 6.65546, 9.04937 ], [ 1.20279, 4.57781, 2.36089 ], [ 0.134959, 3.9398, 3.75507 ], [ 2.97212, 5.23119, 3.34079 ], [ 22.021, 8.5035, 13.9249 ], [ 21.4803, 6.81879, 14.8028 ], [ 20.4438, 8.48172, 12.8147 ], [ 9.95629, 10.3977, 12.9025 ], [ 11.7365, 11.4933, 12.4609 ], [ 8.7806, 11.0468, 11.8182 ], [ 2.73553, 22.2249, 1.62786 ], [ 1.04842, 21.3596, 2.05621 ], [ 2.20914, 1.53743, 1.75816 ], [ 21.9603, 9.94158, 7.09268 ], [ 21.8479, 10.7529, 5.16561 ], [ 21.6444, 11.5195, 8.05864 ], [ 11.4159, 21.0877, 10.5355 ], [ 10.2922, -0.119204, 10.7855 ], [ 12.7136, 21.6412, 11.9056 ], [ 18.8368, 19.699, 5.98561 ], [ 16.9622, 20.3848, 6.09926 ], [ 18.66, 18.4185, 7.34331 ], [ 18.8211, 21.8326, 0.912295 ], [ 19.2278, -0.025311, 21.5787 ], [ 17.0996, 21.6742, 0.954296 ], [ 6.70078, 21.4052, 4.07203 ], [ 7.05462, 19.5704, 4.78558 ], [ 4.96304, 21.5448, 3.5997 ], [ 12.0616, 12.3671, 18.7648 ], [ 10.5192, 11.1202, 18.4342 ], [ 12.5956, 12.2708, 20.5074 ], [ 15.0121, 11.583, 11.5132 ], [ 14.8896, 9.85582, 10.539 ], [ 15.9735, 10.8025, 12.941 ], [ 9.838, 18.8693, 17.4202 ], [ 8.25105, 19.5582, 16.5532 ], [ 9.52277, 17.4158, 18.3824 ], [ 16.9469, 13.7401, 3.9516 ], [ 15.2784, 12.7481, 3.42943 ], [ 18.7154, 13.389, 2.68087 ], [ 20.1907, 6.20801, 9.19272 ], [ 20.5873, 7.42633, 7.9324 ], [ 20.3568, 4.58891, 8.74556 ], [ 13.9197, 3.91416, 5.22471 ], [ 14.0062, 4.8278, 6.74322 ], [ 15.3287, 3.96217, 4.33228 ], [ 13.7886, 19.617, 1.51884 ], [ 13.3349, 20.7585, 0.226639 ], [ 13.6151, 20.3164, 3.21668 ], [ 13.1924, 4.79567, 14.0592 ], [ 14.4027, 5.31243, 15.9353 ], [ 11.5123, 5.26658, 14.4892 ], [ 0.13571, 16.0222, 11.6569 ], [ 22.1654, 16.9691, 12.9713 ], [ 21.0923, 16.0237, 10.5982 ], [ 10.2715, 16.3067, 11.6829 ], [ 10.309, 18.4754, 11.2894 ], [ 11.4979, 15.8952, 10.0463 ], [ 0.749652, 19.2856, 15.7773 ], [ 21.4673, 20.4289, 16.1541 ], [ 0.873867, 18.2248, 17.4742 ], [ 16.7889, 6.00437, 17.6147 ], [ 18.4198, 5.2356, 17.5092 ], [ 17.0961, 7.87395, 17.1656 ], [ 7.18675, 2.46234, 8.04328 ], [ 6.29337, 4.11082, 7.64198 ], [ 7.46042, 1.61916, 6.5494 ], [ 5.57299, 0.408407, 20.2167 ], [ 4.9123, 21.4093, 21.3818 ], [ 5.73643, 21.9043, 18.5856 ], [ 8.09081, 9.04368, 19.6068 ], [ 8.8562, 7.76502, 20.0021 ], [ 6.14042, 9.0093, 20.1405 ], [ 6.73098, 14.9789, 6.1531 ], [ 6.53106, 13.4885, 7.46193 ], [ 8.4633, 14.5064, 5.72799 ], [ 10.0514, 6.44634, 2.81309 ], [ 11.6797, 5.46254, 3.54783 ], [ 8.75794, 6.22511, 4.19539 ], [ 18.8208, 21.6834, 17.7719 ], [ 18.1146, 20.3874, 18.644 ], [ 17.6413, 22.3756, 16.8971 ], [ 4.99391, 6.44966, 5.07668 ], [ 5.18627, 7.99719, 3.9779 ], [ 4.58241, 7.44153, 6.66332 ], [ 17.3505, 17.4239, 20.0385 ], [ 16.1234, 16.9999, 18.2221 ], [ 16.4854, 17.5219, 21.7032 ], [ 9.26815, 16.9124, 1.59421 ], [ 8.67058, 18.4159, 2.60146 ], [ 10.8795, 17.3408, 1.44948 ], [ 14.2134, 21.4933, 6.10911 ], [ 13.1968, 21.1998, 7.75862 ], [ 14.0838, 0.828888, 6.03752 ], [ 2.93667, 17.6403, 7.91454 ], [ 4.74121, 16.3664, 8.03558 ], [ 1.68917, 17.2961, 9.37223 ], [ 21.7438, 1.57498, 6.73489 ], [ 20.3247, 0.691309, 6.00408 ], [ 0.815775, 0.364055, 7.59616 ], [ 21.4564, 8.34912, 21.1948 ], [ 20.8597, 9.74865, 21.0512 ], [ 21.1103, 7.75514, 0.752573 ], [ 3.08781, 22.2088, 9.30797 ], [ 4.4538, 0.20561, 8.59089 ], [ 2.88428, 20.4682, 8.73371 ], [ 22.1063, 12.8932, 2.07133 ], [ -0.224347, 12.7527, 0.253947 ], [ 22.4362, 14.7398, 2.77228 ], [ 2.21241, 12.0146, 16.19 ], [ 3.31768, 13.169, 15.4588 ], [ 1.8182, 10.7311, 14.6314 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1017031980004397504655104169077997240888434018993861795069368522259148030790248887765389401616262851439339614783147064368792267121954409908695003546050885
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.0895243, -0.00689034, 0.0243256 ], [ 0.0807888, 0.0111688, 0.00352959 ], [ 0.00908289, -0.00337956, -0.0307949 ], [ -0.073744, -0.00603225, -0.0370012 ], [ 0.0628456, -0.00408927, 0.0657167 ], [ 0.0068198, 0.0054503, -0.0231771 ], [ -0.0354556, 0.0255916, -0.00091171 ], [ 0.0346439, 0.0129059, -0.00206065 ], [ -0.00306895, -0.0525552, -0.00060509 ], [ 0.00569941, 0.0223511, 0.0738915 ], [ -0.0259185, 0.044718, -0.0570813 ], [ 0.022042, -0.0597205, -0.0225655 ], [ -0.0583963, -0.0132654, -0.00690585 ], [ 0.0254186, 0.0220308, 0.020822 ], [ 0.0397922, -0.00808828, -0.00847364 ], [ -0.0774093, 0.0239389, 0.0583147 ], [ 0.0476107, -0.00837657, 0.00983907 ], [ 0.0249149, -0.0136115, -0.0703436 ], [ 0.0377288, 0.0284182, 0.0188438 ], [ -0.0306503, -0.0231701, -0.0156051 ], [ -0.00711065, -0.00410784, -0.00744519 ], [ -0.0521959, 0.0171331, -0.0824898 ], [ -0.00219633, -0.00207392, 0.00291696 ], [ 0.0536405, -0.0191908, 0.0797141 ], [ 0.11975, 0.00167425, -0.0130176 ], [ -0.0435944, 0.0525357, -0.00015625 ], [ -0.0781032, -0.0448787, 0.0135665 ], [ 0.0119837, -0.0257754, 0.00458514 ], [ -0.0110332, 0.0390246, -0.00057465 ], [ 0.00671584, -0.0162956, -0.00125399 ], [ 0.0504687, -0.00207419, -0.0988186 ], [ -0.0758853, 0.0435281, 0.130907 ], [ 0.0375491, -0.0361053, -0.0157568 ], [ 0.0581549, -0.0119032, -0.0230709 ], [ -0.0646086, 0.00654102, 0.0192748 ], [ 0.00948407, -0.00358456, 0.0013284 ], [ 0.00931124, 0.019059, 0.0366771 ], [ -0.0117853, 0.0191852, -0.0126159 ], [ -0.0113762, -0.0396204, -0.0431953 ], [ 0.0857047, -0.129225, -0.0531994 ], [ -0.0374605, 0.00063976, 0.0344001 ], [ -0.0438624, 0.127348, 0.0200313 ], [ -0.0182468, -0.0134131, -0.0172429 ], [ -0.00243767, 0.0147082, 0.00553911 ], [ 0.0358453, 0.00574385, 0.018354 ], [ 0.0575744, -0.0150773, -0.0600828 ], [ -0.0315474, 0.0706039, 0.0644798 ], [ -0.0322601, -0.0467869, 0.0018637 ], [ 0.00418782, 0.00868106, -0.00967217 ], [ -0.00551218, -0.00741412, -0.0126563 ], [ 0.00385079, 0.0126801, 0.0139381 ], [ 0.0973819, -0.0256431, -0.167939 ], [ 0.0516424, 0.050134, 0.0294874 ], [ -0.140449, -0.0195382, 0.12714 ], [ -0.0181017, -0.0921845, 0.0854384 ], [ -0.0214177, 0.0622437, -0.0809068 ], [ 0.04862, 0.0404503, 0.00316102 ], [ -0.00460713, -0.0145906, 0.0294068 ], [ -0.00676898, 0.0240001, -0.00547281 ], [ 0.00848492, -0.00802529, -0.0320771 ], [ -0.0751109, -0.0415654, 0.0155694 ], [ 0.0277855, 0.0448685, -0.0357613 ], [ 0.0393579, -0.0182043, 0.0143023 ], [ -0.056837, 0.0263534, 0.172715 ], [ 0.00179498, -0.00355512, -0.0139418 ], [ 0.0501159, -0.0290067, -0.150053 ], [ -0.0499699, 0.0262345, 0.0309112 ], [ -0.0021217, -0.0361746, 0.0171844 ], [ 0.0492731, 0.0225727, -0.0455155 ], [ -0.00236475, 0.0638236, -0.0203978 ], [ 0.0158226, -0.00667411, 0.0497597 ], [ -0.00585218, -0.0491695, -0.0265941 ], [ -0.0121299, 0.0249233, -0.00966466 ], [ 0.00753028, -0.00290532, 0.00491988 ], [ 0.00337679, -0.0287907, -0.00493387 ], [ -0.0616347, -0.038158, 0.115461 ], [ 0.0285552, -0.0399753, -0.0585532 ], [ 0.0257883, 0.0591862, -0.0473043 ], [ 0.0438693, 0.0248208, 0.0135414 ], [ 0.00670891, 0.00790626, -0.00340917 ], [ -0.0454649, -0.0249005, 0.0130397 ], [ 0.0426093, 0.014205, 0.03725 ], [ 0.0132226, 0.00714185, -0.00652198 ], [ -0.062464, -0.0179725, -0.0194173 ], [ -0.066025, -0.0369942, -0.025054 ], [ 0.0319739, 0.0236563, 0.00153658 ], [ 0.0458712, 0.0148001, 0.0155545 ], [ 0.112593, 0.0420992, 0.0133189 ], [ -0.0635252, -0.0480662, 0.0175303 ], [ -0.0351871, 0.0218624, -0.038325 ], [ -0.0678655, -0.0260624, 0.0154515 ], [ 0.045682, 0.0121148, -0.0107059 ], [ 0.00569543, 0.0105226, 0.00295402 ], [ 0.00007894, 0.0716431, -0.078828 ], [ 0.00753063, -0.0343679, 0.0725522 ], [ -0.00187226, -0.0214163, -0.0058996 ], [ 0.0945924, -0.0362388, 0.0192 ], [ -0.0721431, 0.0671926, 0.00715994 ], [ -0.0252832, -0.024374, -0.0160873 ], [ -0.0496059, -0.01117, 0.0325353 ], [ 0.0431174, -0.0114025, -0.0136497 ], [ 0.00949226, 0.00879015, -0.0164203 ], [ 0.0746673, 0.0286083, -0.0410883 ], [ -0.0107929, -0.0177042, 0.0344477 ], [ -0.053922, -0.0140295, 0.00153248 ], [ 0.0575206, -0.0694474, 0.0417299 ], [ -0.0286874, 0.0685742, -0.0136612 ], [ -0.0209533, -0.00452354, -0.0112797 ], [ -0.0334061, -0.0258439, -0.0282146 ], [ 0.0451195, 0.0370088, 0.0238236 ], [ -0.00957349, -0.0096524, 0.00475408 ], [ 0.00938127, -0.0798271, -0.015799 ], [ -0.00740683, 0.0535613, 0.0161689 ], [ -0.014734, 0.0286581, -0.00301695 ], [ -0.00465713, 0.0290156, -0.0410351 ], [ 0.0175608, -0.0237579, 0.016179 ], [ -0.0238103, -0.0198574, 0.0172077 ], [ 0.012941, -0.0417536, -0.0529886 ], [ 0.0674755, 0.0275079, -0.00106629 ], [ -0.0756337, 0.00449105, 0.0484405 ], [ -0.0400054, 0.0617309, 0.0595291 ], [ 0.0148172, 0.00863027, -0.0177983 ], [ 0.0184754, -0.0792183, -0.0415611 ], [ -0.122118, -0.0289924, 0.00020756 ], [ 0.0130298, 0.0252033, 0.0382063 ], [ 0.0999515, 0.00416122, -0.0458284 ], [ 0.0119601, -0.0304362, 0.0223939 ], [ -0.017353, 0.0196172, -0.0222264 ], [ 0.00130648, 0.00341699, -0.00757386 ], [ 0.0670255, 0.0133752, 0.0604015 ], [ -0.029165, -0.0150599, -0.0694622 ], [ -0.0191058, 0.00569566, 0.00429213 ], [ 0.0281965, -0.0554142, -0.0875687 ], [ -0.0233025, 0.0612838, 0.0829875 ], [ -0.00663626, -0.00972605, 0.00588817 ], [ 0.0554387, 0.0671838, -0.0848581 ], [ 0.00206952, -0.077456, 0.0193855 ], [ -0.0538425, 0.00622813, 0.0701346 ], [ -0.0529424, 0.0119584, 0.0612577 ], [ 0.0565849, -0.0374389, -0.0111798 ], [ -0.00313476, 0.0311352, -0.0397594 ], [ -0.0270401, 0.0413731, -0.00532659 ], [ 0.022366, -0.0167708, -0.00883601 ], [ -0.0161173, -0.0272197, 0.0039928 ], [ -0.0203298, 0.0682012, 0.039238 ], [ 0.0221144, -0.0413233, 0.00163688 ], [ 0.00534857, -0.0262498, -0.0500411 ], [ -0.0135694, -0.0593694, 0.0219603 ], [ 0.0199218, 0.0522098, -0.0253024 ], [ -0.00044317, 0.0154164, 0.00377333 ], [ -0.14373, 0.204102, -0.0709019 ], [ 0.120153, -0.210081, 0.074112 ], [ 0.0265849, -0.00097456, -0.00935901 ], [ -0.0133013, -0.0484015, 0.0317802 ], [ -0.00264604, 0.0308288, -0.0323611 ], [ 0.00728449, 0.0132223, -0.00137521 ], [ 0.0257994, -0.034202, 0.0484601 ], [ -0.0480229, 0.0248351, -0.00897766 ], [ 0.0244108, 0.00559121, -0.0283741 ], [ 0.146421, 0.00069277, 0.0443926 ], [ -0.0294473, -0.0661266, 0.0382991 ], [ -0.106915, 0.0612064, -0.0855591 ], [ -0.00096077, 0.0294107, 0.0353815 ], [ 0.00319831, -0.00230012, -0.00434454 ], [ -0.002843, -0.0334099, -0.0272641 ], [ -0.0306202, -0.0198579, -0.038991 ], [ 0.0260083, 0.0320779, 0.0750977 ], [ 0.0018673, -0.00312968, -0.0334374 ], [ -0.101428, 0.0110883, 0.0499203 ], [ 0.00377845, -0.0307988, -0.0325147 ], [ 0.106177, 0.0250787, -0.022936 ], [ -0.0299751, -0.0376143, 0.0536175 ], [ 0.019061, -0.00249849, -0.0347512 ], [ 0.00103671, 0.0372864, -0.0128356 ], [ 0.0380281, -0.0465206, 0.0162024 ], [ -0.07214, 0.0573112, -0.0110592 ], [ 0.0318151, -0.0114023, -0.0157206 ], [ 0.0382003, -0.0137894, 0.017598 ], [ 0.0144289, -0.0135514, 0.0118328 ], [ -0.0520986, 0.0445117, -0.0260046 ], [ 0.0753356, -0.288159, 0.117803 ], [ -0.108155, 0.249694, -0.0319133 ], [ 0.0221294, 0.021635, -0.0880066 ], [ -0.155296, -0.0408781, 0.0718168 ], [ 0.144804, 0.0577586, -0.0721709 ], [ 0.00765057, -0.0212072, 0.00411027 ], [ -0.00646296, 0.0308428, 0.0331875 ], [ 0.00371679, 0.0169484, 0.0031736 ], [ -0.00540335, -0.041138, -0.0349955 ], [ -0.0348971, -0.0623721, -0.0401455 ], [ 0.0269328, 0.0284154, -0.015607 ], [ -0.00109352, 0.0409641, 0.0625189 ] ]
null
[]
null
null
null
-1,103.19847
null
0.068712
0.320295
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:49:25
10779590525807935418525006721874923856069877607660689426893413142581770075469255488305369448102139007218798502612838536246897394917577022905285409098709314
PO_1077959052580793541852500
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
4681702181102072915386074257715230691172228637479156792462943674027733699719365175954489322225475145504523734416300640678457211995671829308981921742183779
CO_4681702181102072915386074
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.57925, 0, 0 ], [ -0.000001, 24.57925, 0 ], [ -0.000001, -0.000001, 24.57925 ] ]
[ [ 20.9464, 2.57951, -32.8766 ], [ 21.3626, 2.91748, -31.0643 ], [ 19.5152, 1.05825, -33.0284 ], [ 44.651, 43.3457, 11.7389 ], [ 46.2707, 43.9016, 11.204 ], [ 43.7079, 44.4309, 10.363 ], [ 13.5308, -1.18218, 20.7328 ], [ 12.0619, -1.86733, 19.5774 ], [ 14.7573, -1.46021, 19.7571 ], [ -4.52756, -9.03688, -3.59466 ], [ -4.82897, -8.08069, -5.13035 ], [ -2.8568, -7.77893, -2.53776 ], [ 5.46329, 33.0069, 21.3955 ], [ 6.82171, 34.0435, 20.5334 ], [ 6.36514, 31.2695, 21.9277 ], [ 0.77061, 16.2074, 7.74278 ], [ 1.61665, 14.5231, 7.47816 ], [ 2.16634, 17.096, 6.73334 ], [ 38.7985, 22.7018, 13.3392 ], [ 39.7127, 22.0667, 11.9683 ], [ 37.9969, 21.4338, 14.2002 ], [ -0.013029, -24.0149, 13.1481 ], [ 0.512599, -25.5523, 12.9798 ], [ -1.69756, -23.5668, 14.0136 ], [ 32.8093, -37.2545, 18.0047 ], [ 33.8866, -38.5521, 17.1316 ], [ 33.7253, -35.7961, 18.6677 ], [ 7.14255, -26.5862, -21.9127 ], [ 8.45724, -27.6041, -21.9066 ], [ 7.72373, -24.9806, -22.1688 ], [ -11.9114, 1.35891, 5.06275 ], [ -13.3627, 2.33346, 4.13159 ], [ -11.4048, 0.070276, 3.87833 ], [ -10.7113, 35.1069, 50.205 ], [ -9.77257, 35.9656, 48.8726 ], [ -12.3693, 35.2528, 50.8838 ], [ 13.2755, -30.3478, -19.3278 ], [ 14.3506, -31.9146, -19.4163 ], [ 11.9867, -30.9015, -18.0191 ], [ 25.0526, 19.4659, 36.7005 ], [ 25.4854, 18.3409, 35.1973 ], [ 25.3969, 18.3068, 38.1551 ], [ -2.73354, 3.889, -3.51993 ], [ -1.55144, 5.25369, -3.94549 ], [ -1.99726, 2.92914, -2.22664 ], [ -27.7035, 19.1197, 29.8715 ], [ -26.6458, 18.1445, 30.9915 ], [ -27.006, 20.9922, 29.942 ], [ -32.7289, 12.2995, 21.5458 ], [ -33.1873, 12.4212, 19.66 ], [ -31.2536, 13.3038, 21.9079 ], [ -15.7275, 60.6713, -21.5839 ], [ -15.4435, 60.4084, -19.783 ], [ -17.389, 60.5525, -22.1425 ], [ 66.6684, 23.3517, 41.9686 ], [ 65.8936, 22.9217, 40.372 ], [ 68.0553, 22.3066, 42.297 ], [ 56.8905, -21.5315, 3.23391 ], [ 55.2084, -21.0291, 3.91709 ], [ 56.5727, -21.1569, 1.50019 ], [ 34.3937, 16.939, -15.6535 ], [ 34.4873, 15.2473, -16.0674 ], [ 34.4386, 17.2907, -13.876 ], [ -10.5161, 6.57978, 61.4503 ], [ -11.8847, 5.36792, 60.763 ], [ -8.57214, 5.36108, 61.6945 ], [ 7.96958, 4.34058, -1.9273 ], [ 9.7502, 4.34401, -2.14745 ], [ 7.0383, 2.97412, -2.5505 ], [ 41.7925, 6.29696, 23.4432 ], [ 41.4633, 8.06128, 23.6095 ], [ 43.6542, 5.92175, 22.9933 ], [ 1.07653, 59.6822, 31.6193 ], [ -0.432826, 59.0511, 31.912 ], [ 2.03146, 59.7707, 29.9604 ], [ 9.11358, 36.1371, 8.26787 ], [ 7.35036, 35.414, 8.98889 ], [ 10.5028, 35.5124, 9.18867 ], [ -14.6417, 19.6783, 18.7873 ], [ -16.6013, 20.0697, 19.1276 ], [ -14.4061, 18.3837, 19.9395 ], [ 27.4166, 34.2704, 50.6198 ], [ 26.1791, 35.4609, 49.6231 ], [ 27.8143, 33.4809, 49.0229 ], [ 12.2513, 33.1905, 17.2427 ], [ 13.0814, 32.4197, 15.894 ], [ 12.3226, 31.9083, 18.5534 ], [ -2.49497, -23.0929, 25.7275 ], [ -4.39122, -23.278, 26.1664 ], [ -1.77215, -24.027, 27.0022 ], [ 6.06594, 17.5151, -2.49021 ], [ 6.79803, 17.0377, -0.595111 ], [ 4.88294, 16.1995, -3.06681 ], [ 3.25954, 3.29565, 16.6717 ], [ 2.36413, 2.1397, 15.6761 ], [ 2.41709, 4.71363, 17.2371 ], [ -36.0356, 53.6848, -28.2572 ], [ -35.7935, 52.1253, -28.0184 ], [ -34.5798, 54.5644, -27.4252 ], [ 4.13169, 50.7872, -17.0673 ], [ 3.93021, 51.1827, -15.42 ], [ 5.11698, 49.4941, -16.7105 ], [ -32.5784, 35.598, 5.26003 ], [ -33.7381, 35.2314, 3.6845 ], [ -31.1881, 34.344, 5.33159 ], [ 21.0345, 34.5645, 13.2768 ], [ 19.847, 36.2383, 13.5354 ], [ 21.7962, 34.9852, 11.4749 ], [ -13.7445, -22.86, 9.92069 ], [ -12.7448, -23.3623, 8.19818 ], [ -12.7731, -24.3687, 10.909 ], [ -48.0458, 7.08838, 19.0645 ], [ -48.8546, 8.69872, 18.893 ], [ -46.4312, 7.8515, 19.7281 ], [ -19.4386, -15.6807, 34.909 ], [ -19.0324, -17.6218, 34.998 ], [ -21.0218, -15.9977, 34.0373 ], [ 16.9709, 15.8305, 28.5364 ], [ 18.332, 16.7429, 29.2782 ], [ 17.1749, 14.0821, 29.3998 ], [ -18.9834, 0.918334, 44.9356 ], [ -20.5788, -0.090727, 45.5884 ], [ -20.0014, 2.09982, 43.8785 ], [ 44.2861, 1.73947, 32.3086 ], [ 44.1275, 2.97765, 33.9272 ], [ 43.5211, 2.70043, 31.004 ], [ -6.54355, -35.0408, -11.6153 ], [ -6.28022, -33.2349, -12.4607 ], [ -7.98978, -35.7577, -12.6388 ], [ 55.7449, -20.548, -12.9595 ], [ 57.1994, -21.3348, -13.4496 ], [ 55.2443, -21.2692, -11.1638 ], [ 16.526, -3.0711, 8.49086 ], [ 16.8846, -1.05305, 7.94661 ], [ 15.3773, -3.75113, 7.08616 ], [ -37.9956, -9.18708, 45.6028 ], [ -36.4216, -9.87453, 45.2621 ], [ -38.1439, -8.66641, 47.6993 ], [ 4.38807, -11.6948, -9.99238 ], [ 5.87531, -11.6457, -8.70186 ], [ 4.61218, -12.5618, -11.5942 ], [ 20.0075, 18.6487, 16.4828 ], [ 19.8022, 19.0036, 14.6394 ], [ 21.6569, 18.7357, 16.8061 ], [ 11.5391, 17.8749, -10.9675 ], [ 12.2903, 16.3678, -10.546 ], [ 10.5157, 18.2506, -9.36589 ], [ 23.8934, 48.9989, 30.0963 ], [ 22.626, 49.8171, 31.2585 ], [ 25.4749, 49.8881, 30.5408 ], [ -4.02333, 8.1086, 7.02495 ], [ -4.71702, 6.90861, 8.5997 ], [ -3.30072, 7.09783, 5.60391 ], [ 12.9189, -27.0639, 25.766 ], [ 13.7298, -28.034, 27.0061 ], [ 13.4462, -26.4488, 24.148 ], [ -0.870496, 17.9736, 49.2934 ], [ -0.025854, 19.4682, 49.1984 ], [ -2.09189, 18.2398, 50.7825 ], [ 34.3164, 40.9873, 1.36302 ], [ 35.0706, 42.2412, 2.67717 ], [ 33.8252, 39.4403, 2.26179 ], [ 25.5959, 17.9039, -31.6787 ], [ 25.1319, 15.7757, -31.5089 ], [ 26.7064, 18.4571, -30.2725 ], [ -21.6324, 46.0255, -0.582607 ], [ -20.6822, 44.6156, -1.17071 ], [ -20.4299, 46.9612, 0.399239 ], [ 5.13334, -29.9574, 31.7329 ], [ 6.72663, -30.9397, 32.154 ], [ 5.67802, -29.0097, 30.1496 ], [ -1.84087, 31.2394, 2.38428 ], [ -0.185438, 31.827, 2.44039 ], [ -1.97402, 29.3143, 1.53899 ], [ -9.95485, -12.929, 10.3108 ], [ -9.55096, -14.3362, 11.3391 ], [ -9.46465, -13.2244, 8.39421 ], [ -5.18962, 5.25573, 11.9957 ], [ -4.74375, 6.83082, 12.6233 ], [ -5.04821, 4.2061, 13.5792 ], [ 25.4369, -10.994, -2.33244 ], [ 24.0478, -11.4104, -3.348 ], [ 24.5807, -9.74062, -0.999768 ], [ 24.5625, 12.0274, 41.3473 ], [ 23.0447, 11.3307, 40.0918 ], [ 26.444, 12.2271, 40.6458 ], [ 17.5914, 28.3643, 52.433 ], [ 15.5019, 27.7375, 52.6889 ], [ 17.3456, 29.6124, 50.7042 ], [ -10.0664, 13.0659, 16.5981 ], [ -8.40855, 13.1872, 15.4661 ], [ -10.5158, 11.2507, 17.0274 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10957426450315057072965612392658353262467835486128341970525777382340381596134076586203692418672061362115579249168630538897301306046007555326983392508817971
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.0499954, -0.0493848, -0.0201786 ], [ -0.0121121, -0.00986338, -0.0155686 ], [ 0.0466244, 0.0548551, 0.0312611 ], [ -0.0585378, 0.0440926, -0.0698456 ], [ 0.0376697, -0.00712419, 0.0139012 ], [ 0.00461705, -0.0321886, 0.0376776 ], [ -0.19416, 0.0125978, 0.069243 ], [ 0.0353958, 0.0144042, 0.0476004 ], [ 0.15637, -0.0266096, -0.107026 ], [ 0.0826241, 0.0603783, 0.044648 ], [ -0.00114936, -0.00231526, 0.00114668 ], [ -0.0743637, -0.048728, -0.0405174 ], [ 0.0419341, -0.0240843, -0.00211357 ], [ -0.0308054, -0.0165289, 0.0156805 ], [ -0.013611, 0.0475695, -0.0155467 ], [ 0.062843, -0.0162659, -0.040266 ], [ -0.0351361, 0.0166789, 0.0180073 ], [ -0.0297936, 0.00368484, 0.0281715 ], [ 0.0136534, 0.0640898, 0.00365008 ], [ 0.0110147, -0.0209567, -0.0294743 ], [ -0.0256158, -0.0468511, 0.0157525 ], [ -0.0621612, 0.157445, 0.0242369 ], [ 0.0228662, -0.13579, -0.00867012 ], [ 0.0486751, -0.0227389, -0.0120805 ], [ -0.00300838, -0.0135357, -0.01279 ], [ -0.0056545, 0.0320482, 0.0203338 ], [ 0.00850549, -0.0148702, 0.00002266 ], [ -0.104928, -0.0002519, 0.00897021 ], [ 0.0871545, -0.0609555, -0.00702994 ], [ 0.01916, 0.0549802, 0.00090751 ], [ -0.0320842, 0.0386352, -0.0303201 ], [ 0.0357292, -0.0309683, 0.0322391 ], [ -0.00779512, -0.00845547, -0.00647869 ], [ 0.037039, -0.0347134, 0.0233603 ], [ -0.0272448, 0.0177249, -0.00857333 ], [ -0.0160607, 0.0198771, -0.0221751 ], [ -0.0247387, -0.0307, 0.0317837 ], [ 0.00398869, 0.0200441, -0.0142553 ], [ 0.018012, 0.0185572, -0.0136068 ], [ 0.0176662, -0.0448618, -0.0120121 ], [ -0.00500068, 0.0236213, 0.0294016 ], [ -0.00483423, 0.0249393, -0.0181743 ], [ -0.00985037, 0.0326035, -0.0205007 ], [ 0.00228228, -0.0087959, 0.00265539 ], [ 0.0108315, -0.0194945, 0.0213478 ], [ 0.0165801, 0.0614301, -0.00408646 ], [ 0.00533229, -0.00023541, -0.0021459 ], [ -0.0180662, -0.0620498, 0.00184601 ], [ -0.024255, -0.02157, -0.0274707 ], [ 0.0157264, 0.00707884, 0.0442383 ], [ 0.00433395, 0.0115359, -0.0121279 ], [ 0.0470045, 0.0119965, 0.00229904 ], [ -0.0178668, -0.00022343, 0.00357111 ], [ -0.0346816, -0.0135967, -0.00074036 ], [ -0.01362, 0.035194, -0.00773466 ], [ -0.00251935, -0.00666116, -0.0008384 ], [ 0.0166592, -0.0311047, -0.00056558 ], [ -0.0388194, 0.0114002, 0.0137287 ], [ 0.0325265, -0.0133177, 0.00723562 ], [ 0.013133, 0.00985773, -0.0226437 ], [ -0.00786727, 0.0532086, -0.0251367 ], [ -0.00262948, -0.0510786, 0.0047113 ], [ 0.00904211, -0.00602811, 0.0118211 ], [ 0.0436794, -0.0776855, 0.00171033 ], [ 0.0433317, 0.0267395, 0.0180943 ], [ -0.0822856, 0.0532695, -0.0204972 ], [ -0.00143044, 0.0509909, 0.0423452 ], [ 0.0149912, -0.00522239, -0.0129272 ], [ -0.00923811, -0.0456554, -0.027002 ], [ 0.0456196, -0.0237565, -0.00308193 ], [ 0.00778886, 0.0123619, -0.00091662 ], [ -0.0461201, 0.0150649, 0.00229954 ], [ 0.148946, 0.0609925, -0.0273126 ], [ -0.101778, -0.0459492, -0.0127457 ], [ -0.0477792, -0.0191276, 0.0330994 ], [ -0.0651695, -0.00187231, -0.00454436 ], [ 0.0576808, 0.00812149, -0.0143799 ], [ 0.0118993, -0.011088, 0.0165914 ], [ -0.0910916, 0.0642643, -0.0295508 ], [ 0.076176, -0.0118065, -0.0143325 ], [ 0.0165881, -0.0441386, 0.0289364 ], [ -0.0497765, 0.0393381, -0.0403567 ], [ 0.0311701, -0.0175085, 0.0382298 ], [ 0.0251957, -0.0121317, 0.00154945 ], [ -0.0103999, 0.00383159, 0.0319624 ], [ 0.0121062, -0.0191286, -0.0390564 ], [ -0.00226563, 0.00195982, 0.00010861 ], [ -0.0826751, 0.0225832, -0.0394257 ], [ 0.0467797, 0.01525, -0.0131685 ], [ 0.0346237, -0.0264037, 0.0468008 ], [ 0.00442145, -0.0221177, 0.0622466 ], [ -0.0243801, 0.0125089, -0.0780287 ], [ 0.0164455, 0.0073576, 0.0162091 ], [ 0.0661063, -0.0277302, 0.00271647 ], [ -0.0312809, -0.00948172, -0.0179791 ], [ -0.038084, 0.0384687, 0.00414303 ], [ -0.0128259, 0.192362, -0.0099826 ], [ 0.0285004, -0.181023, 0.0185703 ], [ -0.0182603, -0.0168005, -0.010314 ], [ -0.0516993, 0.0538743, -0.0740553 ], [ -0.0231332, 0.043227, 0.0709611 ], [ 0.0711057, -0.0949327, -0.00448651 ], [ -0.0170241, -0.0167642, -0.0195168 ], [ 0.0287223, 0.00618643, 0.0251899 ], [ -0.0143354, 0.0114263, 0.00409773 ], [ -0.00866536, 0.0653152, -0.0521582 ], [ 0.0317532, -0.0424223, -0.0177061 ], [ -0.025542, -0.0140735, 0.0638096 ], [ 0.0885546, -0.0857946, -0.019778 ], [ -0.0436767, 0.0310243, 0.0419246 ], [ -0.0421026, 0.0585615, -0.0177737 ], [ 0.015709, 0.0190133, 0.0213124 ], [ -0.0156301, 0.00909367, -0.0187221 ], [ -0.00319299, -0.0223716, 0.00062731 ], [ -0.00632555, -0.0649481, -0.0103852 ], [ 0.01248, 0.0478021, 0.0161548 ], [ -0.00196772, 0.0260109, -0.00240938 ], [ 0.00184017, -0.0428728, 0.0260399 ], [ 0.00988191, 0.0152306, -0.00049129 ], [ -0.00919677, 0.0277092, -0.0271311 ], [ -0.0811344, -0.0313956, 0.0201776 ], [ 0.0605261, 0.0223931, -0.0122633 ], [ 0.0174272, -0.00653122, -0.0109353 ], [ -0.00610032, 0.035059, 0.0807189 ], [ 0.01004, -0.045756, -0.0567656 ], [ -0.00825918, 0.0131751, -0.0236859 ], [ -0.0157183, 0.0409282, -0.0355864 ], [ 0.00729804, -0.0553911, 0.0336748 ], [ 0.0162901, 0.005321, 0.00146406 ], [ -0.0785165, 0.00473382, 0.0831862 ], [ 0.0556199, -0.0317198, -0.019673 ], [ 0.0165566, 0.0310024, -0.0603786 ], [ -0.00845726, 0.0778621, -0.0440768 ], [ -0.00675104, -0.0860891, 0.0229945 ], [ 0.0218447, 0.00842423, 0.0300165 ], [ -0.0436045, 0.0322623, 0.0827179 ], [ 0.0380574, -0.0110206, 0.00051085 ], [ 0.00785763, -0.0266506, -0.0772455 ], [ 0.0171975, 0.0127771, 0.0275336 ], [ -0.0253666, -0.0177087, -0.0423023 ], [ 0.0129025, -0.00231695, 0.0188278 ], [ -0.0895613, 0.00725385, -0.0147546 ], [ 0.0060434, -0.00866357, 0.0202147 ], [ 0.0934538, 0.00373148, 0.0143423 ], [ -0.0495486, 0.0501445, 0.0330927 ], [ 0.0271925, -0.047011, 0.0118264 ], [ 0.0226478, -0.00392777, -0.0319688 ], [ -0.00139826, 0.0186606, 0.0239021 ], [ 0.0125247, -0.0120314, -0.0176442 ], [ -0.00959574, -0.0171367, -0.00254638 ], [ -0.0188419, -0.0478031, 0.0572356 ], [ 0.0341545, 0.0460477, -0.0779626 ], [ -0.0101486, 0.00174868, 0.01539 ], [ -0.0490977, 0.030675, 0.0125561 ], [ 0.0263384, -0.0201616, -0.00378934 ], [ 0.0206693, -0.0148011, -0.00810418 ], [ -0.0786997, -0.0536954, 0.0391736 ], [ 0.0411502, 0.0586799, -0.00736607 ], [ 0.0291259, -0.00978014, -0.030635 ], [ 0.00809656, 0.036116, 0.0363456 ], [ -0.0130652, -0.039135, -0.0391238 ], [ 0.0103768, 0.00074409, -0.00228615 ], [ -0.00959158, -0.0742574, 0.0197476 ], [ 0.0234121, 0.0845391, -0.00214516 ], [ -0.0207048, -0.0186569, -0.0223506 ], [ -0.0135998, 0.0164434, -0.00173803 ], [ 0.0124414, -0.0128087, -0.00851315 ], [ 0.00275347, -0.00241343, 0.00701421 ], [ 0.0462529, 0.00052422, -0.039633 ], [ -0.0289331, 0.018737, -0.000404 ], [ -0.0172701, -0.0167291, 0.038063 ], [ -0.0495736, -0.075713, -0.0272584 ], [ 0.0363034, 0.00590263, -0.00568105 ], [ 0.0116957, 0.0659711, 0.0409836 ], [ 0.0003627, 0.0205996, -0.0584229 ], [ -0.00237545, -0.0263158, -0.00470682 ], [ -0.00346978, -0.00169288, 0.0530639 ], [ -0.029236, -0.0649433, 0.0132206 ], [ 0.0168103, 0.0524966, 0.0139397 ], [ 0.0120933, 0.0092716, -0.0171833 ], [ -0.00958409, 0.0439939, 0.0692751 ], [ -0.019973, -0.00856048, -0.0233279 ], [ 0.0350232, -0.0360984, -0.0449414 ], [ -0.0199885, -0.00961968, -0.0269664 ], [ 0.0733689, 0.0234126, 0.0345615 ], [ -0.0511866, -0.0117369, -0.00616236 ], [ -0.104681, 0.00697308, -0.0454036 ], [ 0.0917641, 0.026601, -0.00414214 ], [ 0.00902951, -0.0404632, 0.0571738 ], [ 0.0437891, -0.0218986, -0.0156845 ], [ -0.0521012, -0.00020133, 0.0361591 ], [ 0.00450796, 0.0310241, -0.0170001 ] ]
null
[]
null
null
null
-1,103.38731
null
0.058021
0.206522
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:19:06
5172827396228537234233958442278062343926545469083980454966991542719358726307599955078938749903892605378720131784638454103388954257354595281933082429937491
PO_5172827396228537234233958
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
469139157877069464798840096934677676396769344676001026045305232791965503109051357415574448351779962699033902075359515606783195374836250859417481448288451
CO_4691391578770694647988400
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 23.58567, 0, 0 ], [ -0.000001, 23.58567, 0 ], [ -0.000001, -0.000001, 23.58567 ] ]
[ [ 13.4606, 13.3806, 7.4406 ], [ 13.6191, 12.9945, 5.65229 ], [ 11.9417, 12.4666, 7.90001 ], [ 1.92971, 1.18002, 19.6582 ], [ 0.200091, 1.71712, 19.41 ], [ 2.09122, -0.61393, 19.3195 ], [ 12.8145, 14.5618, 18.5921 ], [ 11.8615, 16.0644, 18.8981 ], [ 13.8284, 14.8226, 17.0508 ], [ 12.8265, 6.62273, 18.0772 ], [ 13.5022, 6.60165, 19.7832 ], [ 11.0375, 6.60991, 18.4197 ], [ 14.7056, 12.8592, 2.44287 ], [ 14.0592, 11.5698, 1.3433 ], [ 13.8402, 14.3837, 1.94911 ], [ 2.24958, 1.11869, 1.40836 ], [ 0.554019, 0.505955, 1.75019 ], [ 2.39046, 1.14492, -0.435984 ], [ 10.6413, 0.8459, 14.4196 ], [ 11.5241, -0.400463, 14.086 ], [ 9.62677, 1.74245, 13.0784 ], [ 21.4913, 20.1682, 17.2516 ], [ 20.9038, 18.5955, 16.3027 ], [ 23.3457, 19.7794, 17.7587 ], [ 17.858, 13.323, 21.6837 ], [ 17.5905, 12.3921, 23.1628 ], [ 17.2358, 12.3322, 20.2799 ], [ 5.39472, 13.2503, 14.6867 ], [ 5.16641, 13.787, 12.9484 ], [ 6.33756, 11.6779, 14.6445 ], [ 8.45022, 18.2566, 4.73402 ], [ 10.2301, 17.8289, 4.65752 ], [ 8.19166, 18.6318, 6.50876 ], [ 0.901249, 10.2228, 11.1162 ], [ 2.39083, 9.21778, 11.7163 ], [ 1.24369, 10.5991, 9.36576 ], [ 3.60093, 4.79752, 16.4045 ], [ 3.46129, 3.34204, 17.5165 ], [ 5.1768, 5.42047, 16.7133 ], [ 18.0597, 4.73373, 18.9618 ], [ 18.9377, 5.2825, 17.4398 ], [ 16.2802, 4.9613, 18.7613 ], [ 6.72177, 14.3055, 2.38397 ], [ 6.23879, 12.9988, 3.54875 ], [ 6.96864, 15.8124, 3.41297 ], [ 15.1851, 22.8753, 7.06443 ], [ 14.6011, 23.6135, 5.50759 ], [ 14.0232, 23.4988, 8.3209 ], [ 22.828, 13.0581, 20.7146 ], [ 23.2098, 12.906, 18.9226 ], [ 21.0011, 13.0076, 20.9 ], [ 13.9603, 7.75906, -0.621021 ], [ 12.8604, 6.55907, 0.152227 ], [ 15.6234, 6.99939, -0.505118 ], [ 18.64, 18.3977, 1.40475 ], [ 17.4631, 19.1271, 0.208947 ], [ 18.4604, 16.6205, 1.08036 ], [ 9.07209, 2.04299, 19.7851 ], [ 8.97602, 3.65359, 20.6431 ], [ 8.95264, 2.44983, 18.0218 ], [ 9.67538, 20.2514, 19.8385 ], [ 9.01996, 21.7907, 19.0945 ], [ 8.58776, 20.0133, 21.2844 ], [ 13.9398, 20.7321, 12.1292 ], [ 14.6716, 21.8159, 13.4113 ], [ 14.7143, 19.1008, 12.3804 ], [ 16.6216, 18.7886, 20.3077 ], [ 17.1635, 17.4459, 19.2156 ], [ 16.4053, 20.2768, 19.3143 ], [ 16.1664, 4.67598, 6.16036 ], [ 16.945, 5.95426, 7.16464 ], [ 16.8257, 4.86336, 4.4573 ], [ 20.0657, 20.9774, 7.48922 ], [ 20.7373, 20.8917, 5.81761 ], [ 18.5909, 22.0612, 7.36069 ], [ 15.7225, 15.0753, 14.4246 ], [ 18.2048, 16.1678, 14.4867 ], [ 15.5601, 13.4362, 13.5595 ], [ 5.38696, 7.68142, 11.6986 ], [ 6.84206, 7.69239, 12.8029 ], [ 1.20004, 3.53032, 8.21861 ], [ 13.0237, 20.3015, 0.984351 ], [ 13.6441, 19.4498, 2.44059 ], [ 13.0266, 19.1299, -0.422735 ], [ 8.68111, 20.2238, 9.66934 ], [ 10.0331, 19.7408, 10.7849 ], [ 7.46636, 21.1546, 10.6905 ], [ 2.21723, 13.5417, 7.22675 ], [ 3.20758, 14.2446, 5.87279 ], [ 3.10391, 14.0847, 8.73287 ], [ 5.64971, 9.3309, 5.04933 ], [ 4.63246, 9.42693, 3.55834 ], [ 5.25756, 7.71222, 5.78375 ], [ 21.9231, 6.48338, 15.4156 ], [ 23.6831, 6.61069, 15.9051 ], [ 21.9802, 5.45121, 13.9086 ], [ 7.88419, 11.9723, 20.1732 ], [ 6.5672, 12.8365, 21.0739 ], [ 9.09982, 13.1785, 19.6243 ], [ 12.2397, 4.11428, 2.66586 ], [ 10.6833, 3.56429, 3.42675 ], [ 13.3055, 4.5946, 4.06176 ], [ 0.892017, 10.9387, 1.48345 ], [ -0.38228, 10.2357, 2.57127 ], [ 0.077062, 11.3009, -0.123288 ], [ 0.591171, 4.47075, 6.26928 ], [ 0.879497, 2.99747, 5.08255 ], [ 2.18782, 5.37547, 6.69968 ], [ 18.2593, 5.67245, 1.73065 ], [ 19.2815, 6.69406, 2.87261 ], [ 19.4016, 4.86895, 0.593344 ], [ 15.5787, -0.372421, 16.2559 ], [ 16.766, 0.984336, 16.0957 ], [ 14.9839, -0.228948, 18.0041 ], [ 0.558427, 12.9949, 15.6381 ], [ 0.00971, 11.7532, 14.3993 ], [ 2.44756, 13.0206, 15.386 ], [ 3.82883, 16.0379, 21.5818 ], [ 2.25702, 15.1849, 21.8317 ], [ 4.79213, 15.6743, 23.0849 ], [ 10.6963, 9.14013, 7.03595 ], [ 10.7954, 7.47342, 7.81383 ], [ 8.95877, 9.61924, 7.04779 ], [ 14.1439, 0.620097, 21.1378 ], [ 13.7571, -0.448006, 22.5995 ], [ 12.5798, 1.22926, 20.5606 ], [ 2.75421, 19.8612, 18.2106 ], [ 4.30562, 19.9433, 17.1747 ], [ 3.21624, 18.6342, 19.5077 ], [ 11.9532, 4.63042, 9.09833 ], [ 12.6959, 5.00279, 10.703 ], [ 13.3249, 4.73671, 7.88994 ], [ 6.95043, 6.95441, 20.6842 ], [ 7.39882, 8.72005, 20.6628 ], [ 5.60843, 6.80461, 21.8827 ], [ 23.6105, 21.3707, 11.7716 ], [ 21.5093, 21.4005, 16.0604 ], [ 23.0115, 20.6277, 10.2003 ], [ 19.3797, 8.70636, 9.73785 ], [ 20.6715, 9.43164, 10.8162 ], [ 18.0018, 8.27327, 10.8282 ], [ 10.051, 23.2857, 4.96109 ], [ 9.83865, 22.3749, 3.39459 ], [ 9.63366, 22.0653, 6.23446 ], [ 13.7163, 18.1293, 5.56892 ], [ 14.253, 19.6973, 6.36061 ], [ 14.4173, 16.7676, 6.55549 ], [ 20.452, 0.706119, 20.832 ], [ 18.9356, 1.55151, 20.2276 ], [ 20.6577, -0.85947, 19.9437 ], [ 4.56696, -0.020595, 11.5191 ], [ 4.54948, 0.786257, 10.0431 ], [ 2.78948, -0.607947, 11.8528 ], [ 5.95267, 3.94812, 7.73932 ], [ 7.57987, 3.19683, 7.41164 ], [ 6.10405, 5.03295, 9.26547 ], [ 7.20716, 18.517, 15.7281 ], [ 8.58968, 19.2194, 16.6982 ], [ 7.13151, 16.7575, 16.2252 ], [ 20.511, 16.4543, 14.4419 ], [ 21.5043, 15.0295, 15.2206 ], [ 21.1412, 16.7297, 12.6769 ], [ 4.73243, 16.5183, 10.6582 ], [ 6.43448, 17.1178, 10.9438 ], [ 3.64513, 17.9606, 10.9294 ], [ 20.9753, 8.65378, 4.90549 ], [ 19.8919, 8.69822, 6.40162 ], [ 22.4816, 8.00845, 5.63835 ], [ 3.43059, 6.89882, 0.61863 ], [ 2.53787, 8.49233, 0.59959 ], [ 2.16071, 5.60529, 0.608598 ], [ 20.8545, 23.2705, 2.40235 ], [ 20.4735, 21.4807, 2.33016 ], [ 20.3532, 23.8154, 0.723518 ], [ 21.3256, 16.0624, 8.76808 ], [ 20.7755, 17.3945, 7.61682 ], [ 22.6254, 15.1026, 7.9613 ], [ 14.1521, 10.477, 11.8043 ], [ 14.2728, 8.75296, 12.1326 ], [ 14.5507, 11.014, 10.1241 ], [ 6.40722, 20.9975, 0.923223 ], [ 7.06316, 19.8436, 2.17605 ], [ 4.81579, 21.6167, 1.56935 ], [ 20.9103, 2.306, 11.6745 ], [ 20.1679, 1.81308, 10.0959 ], [ 21.9574, 0.798169, 12.0691 ], [ 9.37471, 9.49214, 14.6003 ], [ 10.6153, 10.1464, 13.4444 ], [ 10.0398, 9.86721, 16.242 ], [ 14.6789, 5.78299, 13.1322 ], [ 14.4458, 5.61598, 14.9349 ], [ 16.1599, 4.94375, 12.539 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7769285528022350840473639037929757351169664077072667848973341590603029139368228201984603802670395627902523133486142889528486375532912214500051973345606704
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.00166191, 0.00049982, 0.000841 ], [ 0.0045024, -0.00580107, 0.00511715 ], [ 0.00596925, -0.00100743, -0.00135279 ], [ 0.00058758, 0.00399818, 0.00554216 ], [ 0.0040142, -0.00603574, 0.00364321 ], [ 0.00095043, 0.00133273, -0.00377824 ], [ -0.00637587, -0.00583905, 0.00563473 ], [ 0.00561036, 0.00764092, -0.00366723 ], [ -0.00079309, 0.00282838, -0.00511858 ], [ -0.00046206, -0.00720401, 0.00166417 ], [ -0.00418692, 0.0137232, 0.00435381 ], [ 0.00216447, -0.0019979, -0.00699631 ], [ -0.0006025, 0.00810491, -0.00208484 ], [ -0.00685411, -0.00778983, -0.00095409 ], [ 0.00359131, -0.00400899, -0.0013649 ], [ -0.00429405, 0.00327708, 0.00668035 ], [ -0.00041991, -0.00570556, -0.00544523 ], [ -0.00058558, 0.00325793, 0.00338741 ], [ -0.154105, 0.209721, 0.0434742 ], [ 0.110839, -0.166628, -0.0668418 ], [ 0.0313184, -0.0381631, 0.0246077 ], [ 0.00904493, -0.0595647, 0.0595166 ], [ 0.00371398, 0.0029339, -0.0076343 ], [ 0.00879814, 0.0086753, -0.0110231 ], [ 0.012464, 0.00678496, -0.0343437 ], [ -0.0106473, -0.0145445, 0.0221925 ], [ -0.00817497, 0.00452246, 0.00896551 ], [ -0.0021337, 0.00131749, -0.00024705 ], [ 0.00198743, -0.00111968, 0.0061468 ], [ 0.00046195, -0.00145725, -0.00305411 ], [ -0.00037761, -0.00707439, 0.00795774 ], [ 0.00377265, 0.00198343, 0.00284439 ], [ -0.00213122, 0.00080242, 0.00163624 ], [ -0.00513213, -0.0106776, -0.00031797 ], [ 0.010781, -0.00115352, -0.00569286 ], [ 0.00408833, 0.00418073, 0.00732566 ], [ -0.0532339, -0.0289671, -0.0017251 ], [ -0.00154685, 0.00769628, -0.00408985 ], [ 0.0485428, 0.0278101, 0.00705318 ], [ 0.00236601, -0.0033736, -0.00315171 ], [ 0.00242444, 0.00401021, 0.00704766 ], [ -0.00085087, 0.00086634, -0.00528593 ], [ -0.0106498, -0.00101899, -0.0024921 ], [ 0.00539605, -0.00198206, -0.00329212 ], [ 0.00652845, -0.00332162, 0.00026942 ], [ -0.00221613, -0.00028497, -0.00107505 ], [ -0.00183856, 0.00225815, 0.00196541 ], [ 0.0027187, -0.00316709, -0.00059362 ], [ 0.00141713, 0.0006909, -0.00164387 ], [ 0.00437657, -0.00573259, -0.00072034 ], [ -0.00014188, 0.00612007, 0.00195947 ], [ 0.0168516, 0.00983874, -0.0190702 ], [ -0.00831361, -0.0100123, 0.0166878 ], [ -0.00613985, 0.00287575, 0.00977151 ], [ -0.00174326, 0.00052529, 0.00390319 ], [ 0.00606335, -0.00320837, -0.00092996 ], [ 0.00393266, 0.00315001, 0.00166936 ], [ 0.00724811, 0.00317133, 0.00075196 ], [ -0.0110468, -0.00114434, -0.00044197 ], [ 0.00211825, -0.00131764, -0.0028433 ], [ -0.00248371, 0.00044553, -0.00312145 ], [ 0.00771536, 0.00101026, 0.0116277 ], [ -0.0008483, 0.00400109, 0.00061701 ], [ 0.00060416, -0.00385955, -0.00375217 ], [ 0.00098164, -0.00656938, 0.00107461 ], [ -0.00312649, -0.00147612, 0.00178363 ], [ 0.00164584, 0.00018052, -0.00058139 ], [ -0.00789402, 0.00065029, 0.00295143 ], [ -0.00254734, -0.0003134, -0.00560175 ], [ 0.001202, -0.00017938, 0.00626734 ], [ 0.00356636, 0.00373104, -0.00091964 ], [ 0.0032412, -0.00412743, -0.00228475 ], [ 0.00152658, 0.00321009, -0.00221704 ], [ -0.00203125, 0.00478135, 0.00017872 ], [ -0.00277646, -0.00776259, -0.00152938 ], [ 0.046639, 0.0247759, 0.00595413 ], [ -0.0498052, -0.0489422, -0.0127468 ], [ 0.00796842, 0.0181959, 0.00582351 ], [ -0.00419518, -0.00644532, -0.0180679 ], [ -0.0143594, 0.00021089, -0.00714893 ], [ -0.0428964, 0.015384, -0.0532258 ], [ -0.00797724, 0.00424046, -0.0254731 ], [ 0.00717426, -0.0113578, 0.0132327 ], [ 0.00083447, 0.00632057, 0.00703489 ], [ -0.00273712, -0.00206727, 0.00359416 ], [ 0.00395506, 0.00528447, -0.00031393 ], [ -0.00170043, 0.00298124, -0.00162782 ], [ -0.00165118, 0.00504745, -0.00496209 ], [ -0.00574858, -0.00459887, 0.00219818 ], [ 0.00189905, 0.00336479, -0.00231 ], [ -0.00831075, 0.00126146, 0.0046733 ], [ 0.00148732, -0.00495551, -0.00181427 ], [ 0.0112779, 0.00313986, -0.00086734 ], [ -0.00319334, -0.00210353, -0.00395104 ], [ 0.00158742, -0.00406873, 0.0009519 ], [ 0.0000181, 0.00127948, 0.00277538 ], [ -0.008069, -0.00660272, 0.00326412 ], [ 0.00390544, 0.00381347, -0.00471522 ], [ 0.00818082, 0.00338785, -0.00136714 ], [ -0.0026598, 0.00229429, -0.00130392 ], [ 0.00309125, -0.00191746, -0.00185986 ], [ -0.00685114, 0.00052708, -0.00385079 ], [ -0.00225887, -0.0013766, -0.00113263 ], [ -0.00412792, 0.0076382, 0.00083694 ], [ 0.00198401, 0.00758931, -0.00233103 ], [ 0.0448504, -0.0566069, 0.0915744 ], [ 0.00907359, 0.0238728, 0.00390381 ], [ 0.0100987, 0.00409533, -0.0354784 ], [ -0.00008233, 0.00329155, -0.00052289 ], [ 0.00639344, 0.00507806, -0.00689579 ], [ 0.00191524, -0.00508678, -0.00351725 ], [ 0.013996, -0.00021408, 0.0101678 ], [ -0.0001543, 0.00156777, -0.00148502 ], [ -0.00588353, 0.00357822, -0.00085459 ], [ -0.0117464, -0.00363186, -0.00131948 ], [ 0.00606401, 0.00160514, 0.00131396 ], [ -0.00437433, 0.00470382, 0.0020303 ], [ 0.00323203, 0.00168143, -0.00301672 ], [ -0.00939719, -0.006315, -0.00157514 ], [ 0.00230729, 0.00352139, 0.00682688 ], [ 0.00515197, -0.0010081, 0.00106104 ], [ -0.00420574, 0.00859219, 0.00238609 ], [ -0.00730462, -0.00499646, -0.00298502 ], [ 0.0316383, -0.012881, 0.00995677 ], [ 0.00136646, 0.00416963, -0.00889044 ], [ -0.0326367, 0.0091198, -0.0055029 ], [ -0.0050336, -0.00206784, 0.00476797 ], [ -0.00931171, -0.00541234, -0.00708018 ], [ 0.00147095, -0.00320624, 0.00589773 ], [ -0.00738819, -0.00863805, -0.0167118 ], [ -0.00066765, 0.00106368, 0.0107842 ], [ -0.00302456, -0.00586068, 0.00405612 ], [ 0.0220812, -0.00557836, -0.0163893 ], [ 0.00184329, 0.00266691, -0.00205506 ], [ -0.00832019, -0.00366508, 0.00912622 ], [ -0.00771541, 0.00172423, 0.00869353 ], [ 0.00988966, 0.0557771, -0.065038 ], [ 0.00160272, 0.00998809, 0.0156249 ], [ -0.00528324, -0.00505798, 0.00131995 ], [ 0.00604238, -0.00343676, -0.00397641 ], [ 0.00122522, 0.00734481, 0.00218142 ], [ 0.00011071, 0.00346533, -0.00059777 ], [ 0.00065394, 0.00659935, 0.00284499 ], [ -0.00000431, 0.00437036, 0.00343368 ], [ -0.00042726, 0.00336011, 0.00023989 ], [ 0.00091664, 0.00131101, 0.00169165 ], [ -0.00602357, -0.00346181, 0.00123178 ], [ -0.0018603, -0.00082945, 0.00247498 ], [ 0.00462741, 0.00154989, -0.00225169 ], [ -0.00977273, 0.00014223, 0.00602761 ], [ -0.00199209, -0.0476936, 0.0780223 ], [ 0.00106996, 0.0457796, -0.0754342 ], [ 0.00780078, -0.00860882, -0.00874724 ], [ -0.0122639, 0.00313435, 0.00193154 ], [ -0.00333219, 0.00215197, -0.00173495 ], [ -0.00075653, 0.00980578, 0.00894366 ], [ -0.00202211, -0.00148272, -0.00313541 ], [ -0.00424558, -0.00638716, 0.0015984 ], [ -0.00265448, 0.00249756, -0.0061099 ], [ 0.00140236, 0.00263369, 0.0003536 ], [ 0.005797, 0.00286163, -0.0138218 ], [ -0.00317789, -0.0013716, 0.00540949 ], [ 0.00124434, 0.00134317, -0.00295394 ], [ -0.00702926, 0.00234649, -0.00191606 ], [ 0.00037787, 0.00012651, 0.0032467 ], [ -0.00837123, -0.00294492, 0.00122541 ], [ 0.00252716, 0.0115843, 0.00119435 ], [ 0.00534756, -0.00148339, 0.00151935 ], [ -0.00059597, -0.0179958, 0.00453684 ], [ -0.00806299, 0.00780681, 0.00063818 ], [ 0.00463814, -0.00263939, -0.00240458 ], [ 0.00107583, -0.0017112, -0.00129967 ], [ -0.00172045, -0.00045511, -0.00272764 ], [ 0.00052477, -0.00049794, -0.00138971 ], [ -0.0130614, 0.0107467, 0.00473606 ], [ 0.00235741, -0.00968628, 0.0152851 ], [ 0.00928697, -0.00413145, -0.00484332 ], [ -0.00422618, 0.0488067, 0.00921695 ], [ 0.00442133, -0.0325603, -0.00184363 ], [ -0.00260426, -0.0039484, -0.00899262 ], [ -0.00322612, -0.0029384, -0.00360842 ], [ -0.00252934, 0.00368624, 0.00251818 ], [ 0.00705132, 0.00250958, -0.00359627 ], [ 0.00145813, 0.00243316, -0.00142638 ], [ -0.00186157, -0.00050794, 0.00144406 ], [ 0.00339766, -0.0092131, -0.00577651 ], [ 0.00263986, 0.00351098, 0.00781342 ], [ 0.00264907, 0.00095227, -0.00281858 ], [ 0.00146279, 0.00253236, -0.00016394 ], [ 0.00575577, -0.00248113, -0.00321601 ], [ -0.00430201, -0.00082918, 0.00314174 ], [ 0.00581032, -0.00863648, 0.0102812 ] ]
null
[]
null
null
null
-1,103.51632
null
0.015634
0.263858
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:35:06
2341656482146228928665503667563986082495078039511466709169432201183141955641333076263233740125347742330236525889387931763120054229967432568754420968315647
PO_2341656482146228928665503
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
4711079869763611387923876002212485967055898285365099737194529676049691272976814469272379996121634567830580424165421042746250129373981902719273122743861752
CO_4711079869763611387923876
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 23.62365, 0, 0 ], [ -0.000001, 23.62365, 0 ], [ -0.000001, -0.000001, 23.62365 ] ]
[ [ 9.89941, 3.90043, 22.2567 ], [ 8.56743, 3.39446, 21.4819 ], [ 9.47731, 4.49737, 0.294467 ], [ 0.188898, 18.8583, 3.3241 ], [ 1.46602, 19.063, 4.759 ], [ 22.1235, 18.897, 4.01762 ], [ 15.4435, 17.7865, 16.7631 ], [ 13.7346, 18.0723, 16.1536 ], [ 15.2994, 16.1699, 17.5294 ], [ 19.2677, 4.00038, 3.15621 ], [ 18.5497, 4.65538, 1.51459 ], [ 20.0223, 2.42055, 2.44029 ], [ 17.1181, 11.3851, 17.2945 ], [ 18.6467, 12.3027, 17.6282 ], [ 15.8858, 12.6256, 18.0762 ], [ 1.98777, 17.7831, 21.4865 ], [ 3.7641, 17.5434, 21.2837 ], [ 1.7033, 18.1439, 23.2639 ], [ 5.83923, 15.5742, 13.98 ], [ 7.12391, 16.766, 14.5598 ], [ 4.27275, 16.5585, 14.185 ], [ 4.03195, 7.37401, 11.3289 ], [ 2.26684, 7.48949, 11.865 ], [ 4.78899, 6.97463, 12.9241 ], [ 13.8576, 11.3863, 1.44894 ], [ 14.8253, 10.1349, 1.9375 ], [ 12.3363, 10.2913, 1.36375 ], [ 12.0286, 14.899, 6.14244 ], [ 12.6525, 13.1134, 6.13482 ], [ 12.1047, 15.7593, 4.58706 ], [ 1.98519, 4.05617, 20.6666 ], [ 0.840835, 4.16499, 22.2107 ], [ 2.86838, 2.4745, 21.0115 ], [ 22.1772, 1.52213, 13.3664 ], [ 0.277915, 0.827448, 12.7447 ], [ 21.4538, 1.81156, 11.7665 ], [ 22.3075, 4.61455, 17.4232 ], [ -0.197654, 4.83773, 18.9735 ], [ 23.1122, 3.35079, 16.3666 ], [ 21.4127, 13.561, 20.071 ], [ 22.4838, 13.3473, 18.6289 ], [ 21.0285, 15.4356, 20.2689 ], [ 12.7681, 23.3769, 20.8746 ], [ 12.0359, 1.40275, 21.2762 ], [ 11.5063, 22.4871, 19.9916 ], [ 6.52609, 11.9287, 9.94804 ], [ 6.03907, 13.1588, 11.317 ], [ 5.01697, 10.7254, 9.81775 ], [ 5.71724, 10.9671, 2.79636 ], [ 4.91824, 11.6061, 1.28413 ], [ 6.26751, 12.3295, 3.94163 ], [ 19.6031, 15.0944, 9.02248 ], [ 18.9905, 14.253, 7.7743 ], [ 17.9026, 14.8758, 10.0296 ], [ 3.61521, 9.94494, 21.5232 ], [ 3.00756, 11.2757, 20.3086 ], [ 2.19158, 9.24574, 21.5285 ], [ 14.7611, 23.5717, 15.7184 ], [ 15.7609, 1.45182, 15.9345 ], [ 13.8398, -0.073825, 17.284 ], [ 5.86849, 21.8385, 16.5306 ], [ 5.94415, 23.2214, 15.2334 ], [ 4.26863, 21.4807, 16.6161 ], [ 16.133, 7.18109, 23.2366 ], [ 14.8373, 5.86139, -0.397901 ], [ 17.201, 6.92607, 21.4541 ], [ 18.7607, 18.6874, 12.7514 ], [ 18.8879, 20.4475, 12.5022 ], [ 17.5349, 18.5673, 14.0319 ], [ 7.51259, 2.0166, 13.7418 ], [ 7.15489, 2.37143, 12.0539 ], [ 7.56969, 3.45168, 14.7248 ], [ 7.16252, 16.0844, 21.3279 ], [ 7.62661, 15.8032, 23.0765 ], [ 7.81621, 14.783, 20.3365 ], [ 8.8432, 6.86285, 15.741 ], [ 7.6474, 7.45775, 16.6005 ], [ 9.62049, 8.49138, 14.9122 ], [ 15.5843, 6.54773, 9.80297 ], [ 15.4921, 5.66572, 11.3875 ], [ 16.8519, 7.62908, 9.50551 ], [ 1.17275, 4.62863, 2.64838 ], [ -0.081559, 4.10624, 3.90742 ], [ 2.18697, 5.15675, 3.81925 ], [ 23.048, 8.78019, 14.7033 ], [ 22.7932, 7.171, 15.369 ], [ 21.4787, 9.2526, 13.7165 ], [ 10.503, 10.8585, 13.4802 ], [ 11.7331, 11.9069, 12.9934 ], [ 9.11701, 11.2778, 12.354 ], [ 2.86636, 23.6135, 1.70472 ], [ 1.23816, 23.1361, 2.03236 ], [ 2.42774, 1.80572, 1.65125 ], [ 23.1557, 10.5307, 7.45407 ], [ 22.8929, 11.1273, 5.67932 ], [ 22.9878, 12.0648, 8.37129 ], [ 11.8739, 22.253, 10.9761 ], [ 10.4289, -0.281034, 11.3296 ], [ 13.1546, 23.0466, 11.8146 ], [ 19.7856, 20.8005, 6.42402 ], [ 18.4117, 21.8234, 6.73303 ], [ 19.4682, 19.285, 7.39574 ], [ 19.7905, 22.9876, 0.987737 ], [ 20.5304, -0.574314, 22.9413 ], [ 18.0924, 22.4639, 0.729812 ], [ 7.01388, 22.4678, 4.11515 ], [ 7.42906, 20.9468, 5.01452 ], [ 5.19794, 22.869, 3.95391 ], [ 12.623, 12.8757, 19.6818 ], [ 11.5519, 11.3613, 19.8695 ], [ 13.2758, 13.2405, 21.2735 ], [ 15.7173, 12.1845, 12.1455 ], [ 15.1286, 10.9414, 10.8745 ], [ 16.2445, 11.1524, 13.474 ], [ 10.5099, 19.9385, 18.2669 ], [ 8.99632, 20.4639, 17.5869 ], [ 10.4681, 18.1974, 18.7849 ], [ 17.7537, 14.5075, 4.24023 ], [ 16.3037, 13.64, 3.4726 ], [ 18.6194, 14.2024, 3.08311 ], [ 21.3184, 6.51296, 9.64371 ], [ 21.3554, 7.48718, 8.0662 ], [ 20.7632, 4.80601, 9.36864 ], [ 14.5928, 4.01297, 5.57851 ], [ 14.7501, 5.29207, 6.96816 ], [ 15.8821, 4.42999, 4.26128 ], [ 14.4089, 20.5602, 1.53172 ], [ 13.8766, 21.9765, 0.511394 ], [ 14.3685, 21.2011, 3.36228 ], [ 14.0545, 5.16958, 14.8806 ], [ 14.7964, 5.45122, 16.1879 ], [ 12.3439, 5.80256, 15.0027 ], [ 0.113119, 16.8822, 12.504 ], [ 23.1814, 17.4043, 14.1494 ], [ 22.2825, 16.8587, 11.3585 ], [ 10.7976, 17.3026, 12.2938 ], [ 10.9844, 18.673, 11.5834 ], [ 11.9067, 16.3523, 11.2801 ], [ 0.65378, 20.3727, 16.6007 ], [ 22.94, 21.1284, 17.1787 ], [ 0.593578, 19.0777, 17.9474 ], [ 17.7312, 6.29042, 18.6406 ], [ 19.322, 5.26696, 18.0747 ], [ 18.1518, 7.86942, 17.7564 ], [ 7.63565, 2.62186, 8.54822 ], [ 6.82171, 4.13632, 8.09249 ], [ 8.54478, 2.00015, 7.03739 ], [ 5.87606, 0.523764, 21.3531 ], [ 5.29844, 22.6566, 22.1956 ], [ 6.07677, 23.519, 19.5248 ], [ 8.33473, 9.63234, 20.8058 ], [ 9.69302, 7.45197, 20.7758 ], [ 6.7841, 9.44798, 21.5493 ], [ 7.30074, 15.5805, 6.43098 ], [ 7.20409, 14.4078, 7.74581 ], [ 8.79927, 15.23, 5.46541 ], [ 10.5436, 6.76719, 2.89523 ], [ 11.987, 5.74414, 3.42567 ], [ 9.79621, 6.83247, 4.55356 ], [ 19.8038, 22.8238, 18.8508 ], [ 18.5448, 21.7498, 19.7762 ], [ 18.8615, 24.1815, 17.9758 ], [ 5.28042, 6.72419, 5.23216 ], [ 5.47251, 8.03717, 3.88791 ], [ 5.2126, 7.97102, 6.47236 ], [ 18.3024, 18.3435, 21.0808 ], [ 17.2472, 17.9875, 20.0516 ], [ 17.7873, 18.599, 22.8141 ], [ 9.63725, 17.895, 1.74212 ], [ 9.43811, 19.6821, 2.10144 ], [ 11.4318, 17.9063, 1.04081 ], [ 15.0082, 22.6514, 6.49273 ], [ 14.3201, 22.3247, 8.02797 ], [ 14.856, 0.931554, 6.35512 ], [ 3.24677, 18.6842, 8.23179 ], [ 4.29315, 17.6709, 7.92503 ], [ 2.21475, 18.3577, 9.70241 ], [ 22.9555, 1.6351, 7.15568 ], [ 21.8085, 1.16414, 5.92233 ], [ 0.532979, 0.579544, 7.19126 ], [ 22.6358, 8.93155, 22.4844 ], [ 21.646, 10.8097, 22.3288 ], [ 21.9419, 7.97595, 0.341333 ], [ 3.253, 23.3168, 9.71463 ], [ 5.11547, -0.099716, 9.18 ], [ 3.05511, 21.5123, 9.63293 ], [ 23.2431, 13.5596, 2.05336 ], [ -0.58268, 13.4296, 0.301639 ], [ 23.857, 15.2997, 2.57572 ], [ 2.3442, 12.5072, 16.8634 ], [ 3.79678, 13.6379, 16.8397 ], [ 2.67069, 11.792, 15.3804 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
5154406992299983513984461466383879299854589679038165577764436434169340469559956519155320513929497093363972456020126995370191022681224349206726570214410475
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.132455, 0.0596003, 0.0551077 ], [ -0.128293, -0.0522399, -0.0625918 ], [ -0.00362401, 0.00279894, 0.00477971 ], [ 0.0374732, -0.00495126, 0.0236682 ], [ -0.0386392, -0.005568, -0.0272302 ], [ 0.00515525, 0.00980271, 0.00489956 ], [ -0.011963, 0.0005612, -0.00204804 ], [ 0.00699115, 0.00739256, 0.00054391 ], [ -0.0024271, -0.0111876, -0.00313868 ], [ -0.00082949, -0.00443396, -0.0513946 ], [ 0.0110558, 0.00195897, 0.0320878 ], [ -0.0179169, 0.0107651, 0.0139296 ], [ -0.0177664, 0.0376897, 0.0100658 ], [ 0.0112039, -0.00588119, 0.00077424 ], [ 0.00870792, -0.0447565, -0.0158496 ], [ -0.0136414, 0.00526322, 0.00669999 ], [ 0.0114723, -0.00594595, 0.00159104 ], [ 0.0000636, 0.00102769, -0.00979999 ], [ -0.0155583, 0.0257844, 0.0163002 ], [ -0.002492, -0.0130501, -0.0125631 ], [ 0.0136179, -0.0128843, -0.0103729 ], [ -0.0175489, 0.00007733, 0.0115597 ], [ 0.0023172, 0.00072458, -0.0125032 ], [ 0.0111714, 0.00029648, -0.00187367 ], [ -0.0961818, 0.0621884, -0.0180453 ], [ 0.0893607, -0.0829479, 0.0241685 ], [ 0.00366003, 0.0258755, -0.00399765 ], [ 0.017225, -0.0444125, 0.0363608 ], [ -0.010528, 0.0436889, -0.0180967 ], [ 0.0122605, -0.00224556, -0.0216838 ], [ -0.0245378, -0.00354786, 0.0601635 ], [ 0.0335944, 0.00558583, -0.0325689 ], [ 0.00781417, 0.00303274, -0.00745355 ], [ 0.0637233, -0.0309517, -0.0106006 ], [ -0.0455473, 0.0170518, 0.0192831 ], [ -0.0103256, 0.006486, -0.0162481 ], [ 0.00307, 0.00396786, 0.0118173 ], [ -0.010012, -0.0127002, -0.0329087 ], [ -0.012023, 0.00216586, 0.00471906 ], [ -0.0214098, 0.0435154, 0.00944632 ], [ 0.0133543, 0.00135788, -0.00327651 ], [ 0.0110014, -0.041914, -0.00356863 ], [ 0.0242446, 0.0393003, 0.0182113 ], [ 0.00190378, -0.0101594, 0.00186817 ], [ -0.0181074, -0.0248662, -0.00768468 ], [ -0.0410174, -0.00460346, 0.0238913 ], [ 0.00488483, -0.0157632, -0.0215029 ], [ 0.038059, 0.024007, 0.0104031 ], [ 0.0142395, 0.0158797, 0.0119029 ], [ -0.00172625, -0.00052841, 0.00576905 ], [ -0.0138809, -0.00969647, -0.0192999 ], [ -0.0200674, 0.0560276, 0.143523 ], [ -0.0343632, -0.0720741, -0.135017 ], [ 0.0633964, 0.018208, -0.00870504 ], [ 0.141223, 0.128718, -0.0370261 ], [ 0.0313736, -0.0158908, 0.0147969 ], [ -0.169154, -0.108381, 0.0250026 ], [ 0.0116581, 0.00436287, -0.00013996 ], [ -0.00760699, -0.00258919, -0.00975394 ], [ -0.00240732, -0.00682417, 0.0031668 ], [ 0.122029, 0.0492155, -0.0230015 ], [ 0.0128699, -0.0141729, 0.0129844 ], [ -0.132943, -0.036844, 0.010692 ], [ 0.025521, -0.0309065, -0.0342132 ], [ 0.0126008, 0.0149447, -0.0079043 ], [ -0.0380341, 0.0038175, 0.0416506 ], [ 0.00942326, -0.00287812, -0.0157531 ], [ 0.00643279, 0.0161279, -0.00307306 ], [ -0.0175727, -0.00777916, 0.0222211 ], [ 0.00058885, -0.056631, 0.0111457 ], [ -0.00601315, 0.0152655, -0.0302739 ], [ 0.00799902, 0.0445852, 0.0163205 ], [ -0.0162935, 0.0199238, 0.0113276 ], [ 0.00425191, 0.00475146, -0.00960358 ], [ 0.0109002, -0.0282296, -0.0102386 ], [ 0.147542, -0.0333255, -0.121429 ], [ -0.13775, 0.0687928, 0.112542 ], [ -0.0137454, -0.0372101, 0.016526 ], [ -0.0792918, -0.0408249, -0.0093765 ], [ 0.00797814, 0.0100747, 0.00997458 ], [ 0.0714275, 0.0377877, 0.00500595 ], [ -0.107571, -0.0494871, -0.0655597 ], [ -0.0067708, -0.00135116, -0.0197844 ], [ 0.113529, 0.0580696, 0.0854327 ], [ -0.0278619, 0.0589318, -0.0451864 ], [ -0.0117642, -0.036251, 0.0187248 ], [ 0.0422003, -0.017856, 0.0209345 ], [ -0.0698004, -0.0406141, 0.0107741 ], [ 0.0719356, 0.0502331, -0.0142001 ], [ -0.00269109, -0.0062522, -0.00053894 ], [ 0.0198684, 0.0338358, -0.008753 ], [ -0.0502785, -0.0409306, 0.012781 ], [ 0.0219322, -0.00247196, 0.00384041 ], [ -0.00357965, 0.0109631, -0.0469355 ], [ 0.00951609, -0.0104165, 0.0262725 ], [ -0.00466776, 0.00800824, 0.0112493 ], [ -0.0529364, -0.0105723, -0.0303258 ], [ 0.0104155, -0.00913102, -0.00297061 ], [ 0.0432266, 0.0225583, 0.0401584 ], [ 0.0455857, -0.041412, 0.0006212 ], [ -0.044053, 0.0249683, 0.00224443 ], [ 0.0001045, 0.00285322, -0.0011962 ], [ 0.0208348, 0.00659316, -0.00710131 ], [ -0.00280598, -0.00117794, 0.00097611 ], [ -0.0123062, -0.00445763, 0.00405764 ], [ 0.0121995, 0.00768239, 0.0016849 ], [ -0.0182278, 0.00308987, 0.00370046 ], [ 0.0162504, -0.0150292, -0.00077334 ], [ -0.0171984, -0.00618294, -0.0317478 ], [ 0.0065848, 0.0188572, 0.00131845 ], [ 0.0076585, -0.00222922, 0.034085 ], [ -0.0248235, -0.004325, -0.0536194 ], [ 0.00827374, 0.0191095, 0.0191099 ], [ 0.0121807, -0.0123151, 0.0341102 ], [ 0.0493896, -0.0171966, 0.0137178 ], [ -0.0489569, 0.00361114, -0.0195443 ], [ -0.0117271, 0.00824199, 0.00216267 ], [ -0.233748, 0.0435803, 0.235605 ], [ -0.00753048, 0.0135566, 0.0244653 ], [ 0.2409, -0.0593506, -0.265673 ], [ -0.0123266, 0.00631829, -0.00014144 ], [ 0.00575892, -0.0140045, 0.0165444 ], [ 0.00579428, 0.00884436, -0.0117 ], [ 0.00452813, 0.0261895, -0.0164638 ], [ 0.00443683, -0.0210967, -0.0107632 ], [ -0.00932561, -0.0110799, 0.0293463 ], [ 0.0061949, 0.0162112, 0.0401992 ], [ -0.00688199, -0.00310225, -0.00737436 ], [ 0.00410331, -0.014788, -0.0357803 ], [ -0.134468, -0.0421815, -0.234341 ], [ 0.128859, 0.054164, 0.229385 ], [ 0.00730747, -0.00715156, 0.00330442 ], [ 0.00506387, -0.00693762, -0.0214229 ], [ -0.00596583, 0.00870825, -0.00919692 ], [ 0.00553624, -0.00262324, 0.0201616 ], [ -0.0246181, -0.196826, 0.102919 ], [ 0.0176727, 0.219158, -0.0937693 ], [ 0.00978604, -0.0248347, -0.00619651 ], [ 0.0942098, -0.0899521, -0.0105895 ], [ -0.114633, 0.0845464, 0.0306431 ], [ 0.0214037, 0.00709086, -0.0115176 ], [ 0.0435374, -0.0117129, -0.0291456 ], [ -0.0247759, 0.0157222, 0.0183764 ], [ -0.0150838, -0.00436759, 0.0149765 ], [ 0.029277, -0.0266684, -0.0115725 ], [ -0.0126451, 0.0165982, -0.0119029 ], [ -0.0177494, 0.00808782, 0.0189667 ], [ 0.00406251, -0.0130342, -0.0568375 ], [ -0.0008411, 0.00110198, 0.00978943 ], [ -0.00387686, 0.0113524, 0.0381253 ], [ 0.140885, -0.0698235, -0.041231 ], [ -0.0712078, 0.0849045, 0.0113715 ], [ -0.0529203, -0.0229836, 0.0248502 ], [ -0.0238493, 0.026718, -0.0359586 ], [ 0.00346799, -0.0255865, 0.0223147 ], [ -0.00129323, 0.00362002, 0.0126088 ], [ 0.0175676, -0.0116771, 0.0183551 ], [ 0.00131487, 0.00120146, -0.00864275 ], [ -0.0172512, 0.0071956, -0.00647591 ], [ -0.0283177, 0.00762204, 0.00982137 ], [ 0.0210897, 0.0165161, -0.0266419 ], [ 0.016124, -0.0271908, 0.0154769 ], [ 0.00901337, 0.0022939, -0.0285951 ], [ -0.00131305, -0.0173866, -0.00390554 ], [ -0.010205, 0.0108035, 0.0397732 ], [ 0.220247, 0.0649212, 0.20266 ], [ -0.210242, -0.0593719, -0.181173 ], [ -0.011439, -0.00644186, -0.0139566 ], [ 0.0517063, 0.00418266, -0.00751282 ], [ -0.00588682, -0.00689625, -0.00348896 ], [ -0.0419275, 0.00374974, 0.0150115 ], [ 0.0257098, 0.0453257, -0.0577914 ], [ -0.0354148, -0.0199694, 0.0569818 ], [ 0.00218376, -0.02413, -0.00437545 ], [ -0.244288, 0.227154, 0.0583335 ], [ 0.234255, -0.2307, -0.059607 ], [ 0.00501952, -0.0192404, -0.00062049 ], [ -0.116208, 0.136663, 0.0107375 ], [ -0.0235119, -0.0184452, -0.018643 ], [ 0.132712, -0.114708, 0.0101312 ], [ -0.0662282, 0.0508554, 0.0191205 ], [ 0.0375619, -0.0882267, 0.00339394 ], [ 0.0132733, 0.0267428, -0.0268602 ], [ 0.0508725, 0.0116385, -0.00197434 ], [ -0.0538878, 0.00273897, 0.0128084 ], [ 0.0050845, 0.00495719, -0.00416474 ], [ 0.00866445, 0.0274601, 0.0494083 ], [ 0.00702999, 0.0105165, -0.0232335 ], [ -0.0164649, -0.0321691, -0.0204419 ], [ 0.00853515, 0.0602043, 0.0764015 ], [ -0.0094801, 0.00144137, 0.0117804 ], [ -0.00197379, -0.0554029, -0.0828987 ] ]
null
[]
null
null
null
-1,103.24051
null
0.06079
0.363507
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:08:29
8663362407763094261320330598964070616599660912819381044502059373417264485106096586130264455078018025875743877415388612806905534734337401008707730409288429
PO_8663362407763094261320330
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
4754274216499828229074495498852482636923821695036489304259084171733882776246132444972055872688066785456764731943925214731745987738670355276718203135341115
CO_4754274216499828229074495
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.23666, 0, 0 ], [ -0.000001, 24.23666, 0 ], [ -0.000001, -0.000001, 24.23666 ] ]
[ [ 23.0298, -0.140879, -30.1897 ], [ 23.8942, 0.276096, -28.6857 ], [ 21.6896, -0.86653, -29.5703 ], [ 50.0047, 45.3596, 5.45192 ], [ 51.7625, 45.4864, 5.7565 ], [ 49.6945, 45.1179, 3.53581 ], [ 13.5782, -0.627726, 12.8598 ], [ 15.3465, -0.461442, 13.0887 ], [ 13.0601, -2.26336, 13.0194 ], [ -5.56746, -9.08006, 0.502903 ], [ -4.75132, -9.67376, -0.795679 ], [ -5.9749, -7.1024, 0.442079 ], [ 7.35096, 31.249, 20.7765 ], [ 7.69172, 32.3408, 22.6054 ], [ 8.87718, 30.941, 19.6811 ], [ -2.7819, 11.6817, 11.2805 ], [ -3.1954, 10.395, 10.0718 ], [ -1.18159, 12.6481, 10.7018 ], [ 45.9958, 26.9351, 11.516 ], [ 47.7689, 27.1539, 12.0621 ], [ 46.1272, 25.6489, 10.2215 ], [ -1.95269, -29.4651, 10.0173 ], [ -0.875571, -30.8987, 9.75469 ], [ -2.52259, -28.0441, 8.78119 ], [ 27.9233, -32.8423, 18.7569 ], [ 28.48, -30.9436, 18.4108 ], [ 28.6443, -33.4518, 20.5337 ], [ 7.88818, -25.719, -27.6033 ], [ 9.2355, -25.556, -28.6061 ], [ 7.65106, -27.3191, -26.3466 ], [ -11.3743, 2.86257, 5.55362 ], [ -13.0637, 2.87171, 4.65732 ], [ -10.3308, 4.14344, 4.97446 ], [ -10.8488, 31.1646, 49.774 ], [ -9.89767, 30.1925, 48.2897 ], [ -10.4131, 33.069, 49.0812 ], [ 14.8942, -30.1906, -14.5786 ], [ 15.1125, -31.7956, -15.4479 ], [ 12.9504, -29.952, -14.5741 ], [ 25.2918, 14.54, 34.2971 ], [ 25.7654, 14.2284, 32.3862 ], [ 26.8499, 14.1349, 35.1922 ], [ 0.556562, 1.21787, -1.14342 ], [ 1.8663, 2.24499, -1.09192 ], [ 0.698637, -0.900258, -0.885513 ], [ -27.4512, 23.7553, 31.285 ], [ -26.1825, 22.6122, 30.5727 ], [ -29.0902, 23.8015, 30.5514 ], [ -34.2713, 12.0263, 24.586 ], [ -35.0578, 12.4781, 22.9092 ], [ -32.5835, 12.8061, 24.4249 ], [ -17.4778, 62.1582, -19.0029 ], [ -17.1673, 62.0545, -17.2381 ], [ -16.3321, 60.7395, -19.4092 ], [ 66.8501, 19.3502, 37.3318 ], [ 68.4905, 19.3047, 36.0715 ], [ 65.2981, 19.224, 36.0775 ], [ 56.3215, -22.6137, 3.58557 ], [ 55.1138, -21.802, 4.73142 ], [ 55.4281, -22.0446, 2.07321 ], [ 34.0133, 18.5571, -14.8548 ], [ 33.1455, 17.1335, -14.3351 ], [ 33.8215, 19.568, -13.1874 ], [ -10.9037, 7.41392, 62.2441 ], [ -11.7586, 6.41626, 60.9223 ], [ -8.95973, 6.85574, 62.1899 ], [ 5.5537, 2.52235, -1.28353 ], [ 6.45504, 1.33702, -2.43667 ], [ 5.76987, 4.17076, -2.01461 ], [ 44.5957, 4.63218, 23.5326 ], [ 44.1028, 5.22707, 25.3185 ], [ 46.3263, 4.09447, 23.3126 ], [ -4.28873, 61.1789, 29.0814 ], [ -4.38266, 62.691, 27.8984 ], [ -2.52631, 61.1506, 29.4954 ], [ 7.86274, 37.998, 10.2944 ], [ 6.76478, 38.3247, 11.5101 ], [ 9.33686, 37.2723, 11.0083 ], [ -18.3117, 19.7619, 16.6906 ], [ -19.8063, 20.5436, 15.9527 ], [ -17.6834, 21.2081, 17.9161 ], [ 32.4153, 33.21, 50.0945 ], [ 34.0465, 32.046, 50.4215 ], [ 30.9935, 32.1742, 50.6941 ], [ 11.9878, 36.1356, 20.0425 ], [ 12.3079, 37.2122, 18.4901 ], [ 12.2954, 34.4142, 19.3481 ], [ 1.04976, -28.1526, 23.7167 ], [ 0.286982, -29.2149, 22.2953 ], [ 2.76936, -28.7812, 23.8601 ], [ 1.04534, 12.2585, 5.01014 ], [ 1.56445, 10.3549, 5.18321 ], [ 2.74052, 12.8388, 4.37856 ], [ 2.43359, 3.19494, 15.4189 ], [ 0.796286, 2.50982, 15.9712 ], [ 2.76836, 4.45774, 16.462 ], [ -36.5173, 55.1606, -29.6864 ], [ -36.3143, 54.8155, -31.6616 ], [ -35.513, 54.5009, -28.3485 ], [ 3.47585, 51.0946, -16.8126 ], [ 4.417, 50.7982, -15.2505 ], [ 2.32732, 49.6064, -17.2764 ], [ -36.8208, 39.8673, 3.24383 ], [ -36.2232, 38.759, 1.95485 ], [ -38.4211, 39.8671, 3.35381 ], [ 22.7913, 32.5994, 14.8538 ], [ 24.3508, 32.1012, 14.3945 ], [ 22.4344, 34.217, 13.7537 ], [ -12.7102, -20.613, 11.0237 ], [ -12.9908, -20.9775, 9.02984 ], [ -11.9717, -22.1613, 11.9203 ], [ -44.5174, 7.99183, 17.0292 ], [ -45.9848, 8.2347, 17.6238 ], [ -43.0038, 7.82684, 18.0745 ], [ -21.2252, -16.0631, 35.9444 ], [ -20.1383, -17.4699, 35.8981 ], [ -21.83, -15.7893, 34.3995 ], [ 15.4873, 13.5579, 31.7177 ], [ 17.2343, 13.7347, 30.6763 ], [ 14.1864, 13.9931, 30.4261 ], [ -23.3653, -3.84562, 38.8512 ], [ -24.1849, -2.81908, 39.9053 ], [ -24.1998, -4.40241, 37.2432 ], [ 44.6925, 7.56582, 32.4589 ], [ 43.4542, 7.78644, 31.1957 ], [ 43.6477, 6.6859, 33.5962 ], [ -10.6285, -34.1331, -8.40636 ], [ -8.58462, -34.0915, -8.65705 ], [ -11.3368, -34.4948, -10.0841 ], [ 54.4712, -20.6188, -12.5564 ], [ 56.1963, -20.8037, -12.36 ], [ 53.9188, -21.031, -10.7074 ], [ 15.6936, -1.94451, 5.99639 ], [ 14.3473, -0.582412, 6.20364 ], [ 15.4364, -3.07083, 7.27759 ], [ -33.5937, -1.16827, 45.6933 ], [ -32.1229, -1.90313, 44.7661 ], [ -33.4568, -2.16835, 47.2786 ], [ 4.45237, -11.1529, -10.1139 ], [ 4.34854, -9.99829, -8.47357 ], [ 3.75449, -13.062, -9.91995 ], [ 18.6785, 14.8157, 15.3066 ], [ 18.8296, 16.639, 14.5494 ], [ 19.6143, 13.6056, 13.9296 ], [ 11.3941, 19.2811, -9.71164 ], [ 12.1737, 17.7115, -9.31431 ], [ 9.78479, 19.1544, -8.78769 ], [ 25.4642, 55.6057, 30.8744 ], [ 23.5524, 55.6441, 31.1876 ], [ 25.85, 53.6297, 31.3378 ], [ -5.99622, 7.45926, 3.42132 ], [ -5.2783, 9.18342, 2.99529 ], [ -7.85722, 7.25453, 2.94606 ], [ 18.8058, -27.0517, 18.3894 ], [ 19.7497, -28.4775, 18.9502 ], [ 17.9104, -27.7182, 16.4631 ], [ -1.68599, 18.2286, 43.683 ], [ -1.86927, 16.2339, 44.1125 ], [ -0.477746, 19.0816, 42.2897 ], [ 39.0541, 43.4166, 1.60145 ], [ 39.6367, 44.6058, 3.01523 ], [ 37.9495, 42.3883, 2.66913 ], [ 20.3493, 12.8913, -28.2851 ], [ 21.201, 11.4684, -28.4406 ], [ 20.0417, 13.275, -30.0145 ], [ -17.5333, 43.3461, -0.216888 ], [ -17.0783, 41.6139, -0.413745 ], [ -16.6436, 43.6236, 1.48854 ], [ 6.96148, -27.7333, 28.7111 ], [ 7.84596, -27.8874, 29.9225 ], [ 7.26944, -25.8078, 28.7201 ], [ 3.98389, 31.0075, 1.85483 ], [ 3.2591, 30.7633, 3.50055 ], [ 2.93699, 31.9708, 0.38417 ], [ -11.6979, -12.3794, 11.2859 ], [ -11.1105, -13.979, 12.1915 ], [ -10.3795, -11.9793, 10.0298 ], [ -5.8781, 5.92123, 14.1725 ], [ -4.31438, 7.03184, 14.554 ], [ -5.16135, 4.25241, 13.6844 ], [ 26.012, -14.3525, -1.33214 ], [ 27.4249, -13.2706, -1.85322 ], [ 25.2397, -15.0802, -2.65149 ], [ 22.8359, 7.18497, 43.9834 ], [ 21.5543, 6.89885, 45.1383 ], [ 22.1377, 6.6633, 42.2773 ], [ 15.148, 27.9809, 46.3383 ], [ 16.9344, 27.835, 46.5618 ], [ 14.278, 26.165, 45.9147 ], [ -16.7406, 13.1094, 22.808 ], [ -15.2547, 12.7016, 22.1444 ], [ -16.645, 12.249, 24.4481 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
12762082966397974565829313220191485614371206925392032127261308990902223491577920789649143933820120031369862639893905041510644330632419784115043330774847823
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.101327, 0.0445955, -0.0576838 ], [ 0.0219137, 0.0174247, 0.0213976 ], [ -0.115834, -0.0540072, 0.0307936 ], [ -0.0408164, -0.00252087, -0.0493292 ], [ 0.0182242, -0.00621468, -0.00905838 ], [ 0.0172819, 0.00720684, 0.0550059 ], [ 0.0117206, 0.0681666, -0.0126842 ], [ 0.0093333, -0.00707325, 0.00260474 ], [ -0.0151265, -0.0589432, 0.0149785 ], [ -0.0800459, 0.112556, 0.113443 ], [ 0.0652927, -0.0340834, -0.109043 ], [ 0.00964111, -0.0762858, -0.00634068 ], [ 0.00592902, 0.0326943, 0.0491349 ], [ 0.00027568, -0.0429262, -0.073472 ], [ -0.00434844, 0.0130434, 0.0336123 ], [ 0.0271839, 0.0295247, 0.0108832 ], [ -0.00119644, -0.00652236, -0.00839451 ], [ -0.0300576, -0.0167238, 0.00866138 ], [ 0.0332221, -0.00503191, 0.00422706 ], [ -0.025577, 0.00213229, -0.00452605 ], [ -0.00815014, 0.00351061, -0.00074573 ], [ -0.0339673, 0.0584788, 0.00035384 ], [ 0.00659756, -0.00363749, -0.022486 ], [ 0.0314237, -0.0519792, 0.0250722 ], [ 0.0290814, 0.0276354, 0.0531774 ], [ -0.00423671, -0.0584691, 0.0131514 ], [ -0.0178509, 0.0272152, -0.0700812 ], [ -0.089163, -0.037469, 0.0630445 ], [ 0.0785465, -0.00445132, -0.0348981 ], [ 0.0176309, 0.0364657, -0.0359306 ], [ -0.058137, -0.0372681, 0.0110845 ], [ 0.0369411, 0.00243212, 0.00695591 ], [ 0.0130368, 0.0285323, -0.0190127 ], [ 0.0494386, 0.0487526, -0.0588333 ], [ -0.0347387, 0.00136585, 0.0375812 ], [ -0.0198322, -0.0506256, 0.0318026 ], [ -0.0444049, 0.0153149, -0.00663597 ], [ 0.00583005, -0.00427458, 0.0054128 ], [ 0.0377297, -0.0101962, -0.00005168 ], [ 0.0237751, -0.002105, -0.0667619 ], [ -0.0186556, 0.00179882, 0.0539307 ], [ -0.00601178, 0.00012668, 0.0118191 ], [ -0.11828, -0.128238, -0.0016501 ], [ 0.102778, 0.0405829, 0.00716151 ], [ 0.0167781, 0.0806629, -0.00391299 ], [ 0.0323227, -0.00822869, 0.0230007 ], [ -0.016569, 0.0156119, -0.0116471 ], [ -0.00863408, -0.0134735, -0.0129277 ], [ 0.0046827, 0.0190896, -0.0222444 ], [ 0.00774538, -0.0165613, 0.00970747 ], [ -0.0134257, -0.00459564, 0.00804947 ], [ 0.0191671, -0.02821, -0.0247548 ], [ -0.00493253, 0.0135099, 0.0311909 ], [ -0.0186334, 0.012923, -0.0120716 ], [ 0.00786768, 0.00321925, -0.0537013 ], [ -0.0470232, -0.00290893, 0.0385383 ], [ 0.0389033, -0.00725139, 0.0291526 ], [ -0.024713, 0.0191164, 0.0168418 ], [ 0.0107233, -0.00788265, 0.00728494 ], [ 0.00949731, -0.00814994, -0.0233964 ], [ 0.0106981, 0.0831448, 0.0387843 ], [ -0.021183, -0.0550117, 0.00191817 ], [ 0.0114282, -0.0233974, -0.0465755 ], [ 0.0470247, -0.0142683, -0.00593267 ], [ 0.00917463, -0.00238425, 0.00828758 ], [ -0.0519018, 0.0118842, 0.00534639 ], [ 0.00946955, -0.01792, -0.00752591 ], [ -0.0117109, 0.0107196, 0.0183454 ], [ 0.00814198, 0.00868568, -0.00177606 ], [ -0.0232978, 0.0184076, 0.031383 ], [ 0.0235776, -0.0123715, -0.0419777 ], [ -0.00449252, -0.00967902, 0.0160266 ], [ -0.00865426, 0.0398206, -0.0226042 ], [ -0.00113069, -0.036745, 0.011284 ], [ 0.00943276, -0.00379487, 0.00395941 ], [ 0.0515674, 0.00448653, -0.0875987 ], [ -0.0709023, 0.00648256, 0.0833334 ], [ 0.0204671, -0.0147103, 0.00602442 ], [ 0.0124401, 0.0552, 0.0362898 ], [ 0.00295203, -0.00742182, -0.00694197 ], [ -0.0185224, -0.0436752, -0.0265487 ], [ 0.0711147, -0.0409429, 0.0153535 ], [ -0.0485012, 0.0436386, -0.016713 ], [ -0.0109514, 0.00161199, -0.00816592 ], [ 0.00787487, 0.00092986, -0.0314152 ], [ 0.00067608, -0.0118167, 0.0217145 ], [ -0.00866109, 0.0131727, 0.0128552 ], [ -0.00831531, -0.0252941, -0.0231751 ], [ 0.00618688, 0.0228621, 0.0235078 ], [ -0.00030859, 0.00643407, -0.0008652 ], [ 0.06204, -0.0430481, -0.00661723 ], [ -0.0254181, 0.0465378, 0.0023163 ], [ -0.0299978, 0.00036199, 0.00918599 ], [ -0.0457578, -0.088194, -0.0543385 ], [ 0.0204021, -0.00072377, -0.002247 ], [ 0.0234456, 0.0828464, 0.0619206 ], [ -0.0292155, 0.0140491, -0.0616973 ], [ 0.0198133, 0.00857115, 0.0633535 ], [ 0.0208888, -0.0222828, -0.0118896 ], [ -0.0306533, -0.041984, -0.0234604 ], [ -0.00744839, 0.00191972, 0.00312769 ], [ 0.0343537, 0.0348993, 0.0168244 ], [ 0.164119, 0.0108233, 0.00427232 ], [ 0.00257639, -0.0141183, -0.00787405 ], [ -0.167342, -0.0041415, 0.0130274 ], [ -0.0799161, 0.0656258, 0.00213202 ], [ 0.0725045, -0.0254724, -0.0306502 ], [ 0.00686571, -0.0398613, 0.016868 ], [ -0.0143586, -0.0313802, -0.0531456 ], [ 0.0246077, 0.00867048, 0.0777272 ], [ -0.0134717, 0.0215399, -0.0288681 ], [ 0.157864, -0.0303152, -0.0922171 ], [ -0.139877, 0.0273998, 0.0833662 ], [ -0.0241477, 0.00637681, 0.0195728 ], [ 0.0149559, 0.0102971, 0.0865823 ], [ 0.0142499, -0.0165397, -0.00170072 ], [ -0.0304884, 0.00918027, -0.0865429 ], [ 0.0341022, 0.0257008, -0.0604421 ], [ -0.0492104, -0.0194222, 0.0381819 ], [ 0.016602, -0.00985771, 0.0164655 ], [ 0.0529946, -0.0753201, -0.0709529 ], [ -0.0584655, 0.0672176, 0.0386592 ], [ 0.00269617, 0.0210784, 0.0359843 ], [ 0.00486675, 0.00833475, 0.00378219 ], [ -0.00811928, 0.0100937, -0.0373423 ], [ 0.00265762, -0.0200466, 0.0313255 ], [ 0.0421929, 0.0120903, -0.0166375 ], [ -0.054229, -0.00072172, 0.00493434 ], [ 0.0116793, -0.00910214, 0.0102321 ], [ -0.0491762, -0.0151302, 0.0620517 ], [ 0.0553991, 0.00160111, -0.00867443 ], [ -0.00302604, 0.0101391, -0.0572284 ], [ -0.0200671, 0.0740328, -0.0421716 ], [ 0.0323904, -0.0254107, -0.00922617 ], [ -0.00820171, -0.0439826, 0.0487497 ], [ 0.0180983, -0.0351999, 0.0193463 ], [ -0.0137755, 0.0152202, -0.00512446 ], [ -0.0141403, 0.0155967, -0.0187702 ], [ -0.0250838, -0.019617, 0.0340882 ], [ -0.00509663, -0.0511918, -0.0383851 ], [ 0.0309039, 0.0724271, 0.00309183 ], [ 0.0394177, -0.0194977, -0.0586315 ], [ -0.00766974, -0.0335188, 0.00942085 ], [ -0.0366438, 0.0462788, 0.044 ], [ -0.0339085, 0.00705838, 0.00939923 ], [ 0.0165053, -0.0176049, 0.00417432 ], [ 0.013499, 0.00724572, -0.0102105 ], [ -0.0370001, -0.0646366, 0.0225017 ], [ 0.0396805, 0.00099338, -0.00520466 ], [ 0.00060195, 0.0662197, -0.0143288 ], [ -0.00755291, 0.0202039, -0.0105179 ], [ -0.0278698, -0.034146, 0.00930485 ], [ 0.0323999, 0.016638, 0.00125423 ], [ -0.0644679, -0.0133284, -0.0834916 ], [ 0.0105134, -0.0191088, 0.00034064 ], [ 0.0482557, 0.0267966, 0.079871 ], [ 0.0211252, -0.0200785, -0.00138063 ], [ 0.0220974, 0.070332, -0.0367594 ], [ -0.0393983, -0.062265, 0.044367 ], [ 0.0194212, 0.0306968, 0.0473265 ], [ -0.00907754, -0.0169387, -0.0333964 ], [ -0.00261191, -0.00384074, -0.0177249 ], [ -0.0408114, 0.0851658, 0.0125907 ], [ 0.0589486, -0.0959389, 0.00202164 ], [ -0.0160978, 0.0160447, -0.0169362 ], [ 0.0257114, 0.0035766, 0.0392646 ], [ -0.00113657, -0.0171927, -0.0177648 ], [ -0.0297522, 0.011715, -0.027982 ], [ -0.155433, 0.0960646, -0.214247 ], [ 0.178497, -0.06951, 0.249737 ], [ -0.0162046, -0.0262794, -0.0319781 ], [ -0.00791409, 0.00811627, -0.0343621 ], [ -0.0204481, 0.00874664, -0.00881912 ], [ 0.0191109, -0.0183004, 0.0553501 ], [ 0.0202804, -0.0201675, 0.00623329 ], [ -0.0147475, 0.0245973, -0.0112154 ], [ -0.0120121, -0.0030752, 0.010069 ], [ 0.0331254, 0.00087573, 0.0016848 ], [ -0.0298944, -0.0294218, -0.0141059 ], [ -0.0068028, 0.0276722, 0.00476782 ], [ 0.0549817, 0.0481058, 0.0710301 ], [ -0.0162739, -0.0163126, -0.0015042 ], [ -0.0365337, -0.033788, -0.07387 ], [ 0.0136538, -0.00034155, -0.0632248 ], [ -0.0335597, -0.0145472, 0.0318831 ], [ 0.0187311, 0.0192844, 0.0397324 ], [ -0.0464871, -0.0293254, -0.0152265 ], [ 0.0103702, -0.0108919, -0.00355006 ], [ 0.0488487, 0.049573, 0.0188794 ], [ -0.088245, 0.0261293, 0.0653429 ], [ 0.0871904, -0.0237633, -0.0558334 ], [ -0.00634373, 0.00351935, -0.0137031 ] ]
null
[]
null
null
null
-1,103.46202
null
0.057922
0.31474
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:21:12
2183991881689078552811043994419282857743686030436263705423323932512178577468073790694518470751664859274731870161533449803990817256554030777410475055384322
PO_2183991881689078552811043
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
4785101520616279438027085730692512875963544433069599146788326186945134067858025856321854547765144080254995680489099815739672604355069132493265491347878460
CO_4785101520616279438027085
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 23.73382, 0, 0 ], [ -0.000001, 23.73382, 0 ], [ -0.000001, -0.000001, 23.73382 ] ]
[ [ 17.5492, 0.689743, 11.72 ], [ 18.7371, 1.01693, 12.6104 ], [ 15.9325, 0.339046, 12.9477 ], [ 21.9783, -0.324599, 20.0493 ], [ 20.6178, 0.506122, 21.0388 ], [ 23.5352, 0.125638, 20.7504 ], [ 18.5467, 8.03271, 5.84983 ], [ 17.2398, 6.55626, 5.09471 ], [ 19.5964, 7.58841, 7.40405 ], [ 10.245, 0.882254, 22.5518 ], [ 11.0521, 1.26676, 24.0874 ], [ 11.0152, -0.618855, 22.19 ], [ 2.96228, 17.858, 1.98199 ], [ 3.16617, 18.4845, 0.014653 ], [ 4.55325, 17.4091, 2.44394 ], [ 2.72887, 1.23158, 10.7452 ], [ 2.47595, 2.52179, 9.30804 ], [ 1.30524, 1.60997, 12.1136 ], [ 17.1251, 3.42713, 3.52276 ], [ 18.4652, 2.76074, 3.00271 ], [ 16.3001, 2.38615, 5.03056 ], [ 12.3184, 17.0638, 9.90766 ], [ 13.6969, 16.0168, 9.19046 ], [ 12.0185, 16.6407, 11.6787 ], [ 14.8881, 13.8097, 22.9401 ], [ 16.017, 13.4256, 24.8529 ], [ 13.4693, 12.8795, 22.9625 ], [ 4.86191, 4.77008, 7.50501 ], [ 6.2832, 5.75114, 7.88937 ], [ 4.59346, 4.22722, 5.67613 ], [ 8.11599, 18.4525, 19.5565 ], [ 7.07057, 16.9021, 18.4555 ], [ 8.90744, 19.0897, 18.238 ], [ 1.37907, 6.51282, 19.7098 ], [ 0.383821, 7.40239, 20.6596 ], [ 1.49113, 4.62133, 20.2533 ], [ 22.8427, 19.7181, 11.8451 ], [ 21.5919, 19.8759, 10.5844 ], [ 22.8675, 21.3205, 12.9233 ], [ 5.7336, 9.22122, 21.8947 ], [ 4.59552, 8.1628, 22.7323 ], [ 5.43028, 8.51542, 20.1396 ], [ 15.4234, 21.7385, 19.9415 ], [ 16.8213, 20.806, 19.1026 ], [ 14.7507, 21.1363, 21.4463 ], [ 17.9248, 12.699, 3.16086 ], [ 17.955, 10.771, 3.56065 ], [ 19.5936, 13.3377, 3.37149 ], [ 6.65023, 23.8485, 4.52525 ], [ 6.84105, 24.0096, 6.39632 ], [ 6.77065, 22.0872, 3.95677 ], [ 21.0437, 9.13468, 21.5328 ], [ 20.725, 10.1343, 22.732 ], [ 21.2045, 9.95255, 19.5223 ], [ 18.9793, 8.45969, 12.8384 ], [ 19.3343, 8.13925, 11.3489 ], [ 16.8625, 8.48213, 13.0475 ], [ 23.133, 14.7236, 3.27724 ], [ 25.0089, 15.9777, 3.23071 ], [ 22.0401, 15.6034, 4.63636 ], [ 9.36566, 12.3975, 8.91136 ], [ 10.0721, 13.8449, 8.78894 ], [ 10.039, 11.579, 10.1502 ], [ 19.6237, 18.8938, 18.6112 ], [ 21.2284, 17.9973, 17.9071 ], [ 20.3871, 20.4961, 19.8222 ], [ 22.6388, 6.78305, 9.57778 ], [ 23.6196, 8.43561, 9.40104 ], [ 23.156, 6.04411, 11.3081 ], [ 7.58285, 23.5281, 9.56085 ], [ 8.68619, 22.5798, 10.6113 ], [ 5.86659, 23.8698, 10.6031 ], [ 16.8785, 14.5138, 17.7272 ], [ 16.2493, 14.0129, 19.4755 ], [ 18.0482, 16.2903, 17.7897 ], [ 3.0662, 1.59203, 21.46 ], [ 3.15373, 0.059291, 21.5418 ], [ 4.11427, 2.53597, 22.8963 ], [ 12.2279, 15.8195, 14.5687 ], [ 11.6844, 14.0745, 15.2808 ], [ 14.0931, 16.3741, 14.8527 ], [ 9.95295, 11.4067, 0.249447 ], [ 10.6955, 9.92829, 0.989165 ], [ 8.74187, 10.8368, -0.486986 ], [ -0.479365, 20.6653, 4.91649 ], [ 0.050594, 19.467, 3.47655 ], [ 0.325179, 20.5018, 6.52222 ], [ 10.8967, 18.9798, 5.11127 ], [ 11.102, 18.5379, 6.70087 ], [ 9.92827, 20.3466, 5.60857 ], [ 7.81267, 15.9187, 2.72755 ], [ 9.13949, 17.0493, 3.20954 ], [ 8.25595, 14.5957, 1.45509 ], [ 5.6253, 3.70011, 16.0844 ], [ 4.61636, 2.92166, 14.5622 ], [ 5.15217, 3.08029, 17.5934 ], [ 17.7257, 19.97, 9.21804 ], [ 17.0699, 19.6969, 7.58487 ], [ 17.8292, 21.9003, 9.94876 ], [ 21.9477, 0.917535, 14.6051 ], [ 21.9835, 0.775309, 16.6441 ], [ 22.109, 2.64992, 14.3516 ], [ 16.8411, 5.49191, 22.8144 ], [ 18.6614, 6.2127, 22.586 ], [ 16.9166, 4.52558, 24.2939 ], [ 11.4229, 10.7943, 16.2179 ], [ 12.9383, 9.72023, 17.2006 ], [ 9.83946, 10.4288, 17.1569 ], [ 3.90891, 20.1712, 20.9891 ], [ 5.57765, 19.2432, 20.651 ], [ 3.48291, 20.9477, 19.2968 ], [ 10.8423, 3.30291, 18.3395 ], [ 9.02605, 3.40332, 17.703 ], [ 10.8455, 2.04975, 19.9335 ], [ 1.96835, 10.5914, 0.943063 ], [ 1.31074, 12.1807, 1.822 ], [ 3.70423, 10.8056, -0.280759 ], [ 23.1908, 5.79496, 14.6069 ], [ 23.7797, 5.92569, 16.2427 ], [ 21.7935, 6.67119, 14.1058 ], [ 14.8731, 2.5789, 7.96777 ], [ 15.5944, 1.68047, 9.25026 ], [ 12.9901, 3.41507, 9.00895 ], [ 11.9435, 18.5562, 22.6953 ], [ 12.8707, 17.1636, 22.1555 ], [ 10.1648, 18.7869, 21.3842 ], [ 14.4699, 7.63884, 18.5322 ], [ 13.2288, 6.44251, 18.9092 ], [ 15.8917, 7.17028, 19.7027 ], [ 10.2957, 4.43998, 10.4237 ], [ 10.1528, 5.74105, 9.54653 ], [ 8.99543, 3.24047, 10.2574 ], [ 11.1523, 2.67235, 4.24027 ], [ 9.58685, 1.32857, 4.21516 ], [ 12.5369, 1.95424, 5.19097 ], [ 15.9596, 19.661, 4.22531 ], [ 14.2354, 20.0868, 3.60319 ], [ 16.8375, 18.3262, 2.93806 ], [ 13.5419, 0.134418, 15.2982 ], [ 12.5436, 1.65812, 16.3615 ], [ 14.2256, -1.016, 16.7644 ], [ 6.88153, 8.90923, 16.06 ], [ 6.22588, 9.49635, 14.2792 ], [ 6.92103, 7.11633, 15.6757 ], [ 20.0361, 14.9918, 7.96901 ], [ 19.2653, 16.6841, 8.27154 ], [ 19.1584, 13.8876, 8.83023 ], [ 5.07496, 14.8324, 6.77227 ], [ 5.91259, 15.0824, 5.12205 ], [ 6.17471, 13.6471, 7.60987 ], [ 0.296693, 5.74422, 3.40833 ], [ 0.182066, 7.54728, 2.11569 ], [ 0.001204, 5.93468, 5.37008 ], [ 4.44962, 22.0965, 15.5388 ], [ 6.31295, 21.5687, 15.7411 ], [ 3.84385, 21.7264, 13.6212 ], [ 5.65932, 14.2726, 16.9434 ], [ 5.90159, 12.3276, 17.1983 ], [ 4.11807, 14.7507, 16.6026 ], [ 9.41077, 7.25648, 6.65864 ], [ 9.69691, 7.10289, 4.94867 ], [ 9.59981, 9.37966, 6.93026 ], [ 4.97817, 4.18364, 1.38655 ], [ 3.44948, 5.04488, 2.04371 ], [ 5.55214, 3.0682, 2.37399 ], [ 12.4994, 7.05576, 1.70406 ], [ 13.6159, 6.19467, 0.165572 ], [ 12.1297, 5.60951, 2.75945 ], [ 0.469086, 11.9741, 8.39872 ], [ 1.9823, 13.4076, 7.95266 ], [ -1.16552, 12.6792, 7.79355 ], [ 15.2974, 12.2141, 8.37632 ], [ 14.6607, 11.0586, 9.70674 ], [ 16.0786, 11.1643, 7.16915 ], [ 22.021, 1.16343, 2.15219 ], [ 23.2662, 2.37116, 2.3068 ], [ 22.5878, 0.027261, 3.42289 ], [ 3.20477, 19.5004, 8.44946 ], [ 3.89269, 18.1848, 7.54197 ], [ 2.47388, 19.108, 9.81022 ], [ 21.3682, 12.0342, 16.4186 ], [ 21.0993, 10.2674, 15.5086 ], [ 19.7542, 12.9031, 16.2904 ], [ 13.6413, 8.11375, 12.1161 ], [ 12.648, 8.3513, 13.8077 ], [ 12.8426, 6.53363, 11.5595 ], [ 24.1248, 16.2606, 15.8495 ], [ 23.2066, 14.4091, 15.8744 ], [ 23.7098, 17.2892, 14.5167 ], [ 9.4015, 21.1788, 13.8413 ], [ 10.0345, 19.4217, 13.7212 ], [ 11.2703, 22.1332, 13.8093 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
8615240863823509158257918302222866841868749980108221762069882555332309563416595991406889685382814812043891233260326538476650869794894745941726211678194599
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.278707, -0.0781263, -0.124964 ], [ 0.220935, 0.0575592, 0.167783 ], [ 0.0535143, 0.0147022, -0.0292272 ], [ -0.0616116, 0.00328625, -0.0119635 ], [ 0.0272042, -0.0089982, -0.00832594 ], [ 0.0237756, 0.0130336, 0.0224438 ], [ -0.0345193, -0.0383068, -0.0032941 ], [ 0.0667995, 0.0426528, 0.0404804 ], [ -0.0301149, -0.00561684, -0.0437642 ], [ -0.0262258, 0.0266351, -0.00592036 ], [ 0.00841087, 0.0222998, 0.0274631 ], [ 0.0196966, -0.0604319, -0.0151869 ], [ -0.0458512, 0.0385062, -0.0831722 ], [ -0.0155153, -0.0184531, 0.0630303 ], [ 0.069186, -0.0175642, 0.015263 ], [ -0.0574946, 0.0462317, 0.0217066 ], [ 0.012266, -0.0290836, 0.0412156 ], [ 0.0487466, -0.0162066, -0.051084 ], [ -0.196539, 0.0529823, 0.103471 ], [ 0.173085, -0.0911048, -0.0500507 ], [ 0.0305196, 0.0355503, -0.0424583 ], [ 0.00653832, -0.00719931, -0.0323185 ], [ -0.0169567, 0.0139118, 0.0194242 ], [ 0.0098581, -0.0109612, -0.00149861 ], [ 0.107115, 0.0368837, 0.0544891 ], [ -0.0321076, 0.00814761, -0.0681148 ], [ -0.0667312, -0.044528, 0.00695164 ], [ -0.0540122, -0.0435739, -0.0358971 ], [ 0.0234276, 0.01545, -0.0220669 ], [ 0.0227248, 0.0298916, 0.0549862 ], [ -0.0857246, -0.102913, 0.018953 ], [ 0.0354432, 0.0282313, 0.0426854 ], [ 0.0565491, 0.0529517, -0.0870353 ], [ 0.0941525, -0.131268, -0.0785463 ], [ -0.0879597, 0.0660972, 0.0862515 ], [ -0.00571628, 0.0575053, -0.00771865 ], [ 0.0266208, 0.034398, 0.0501078 ], [ -0.0199813, 0.00432355, -0.0100288 ], [ -0.0101574, -0.0365957, -0.0333646 ], [ 0.00842432, -0.00797173, -0.0611841 ], [ -0.0101437, -0.0273655, 0.0219554 ], [ 0.00873741, 0.0240716, 0.0304439 ], [ 0.0286296, 0.031187, -0.0613788 ], [ -0.0236072, -0.0020811, 0.0286774 ], [ -0.00597532, -0.0337938, 0.0248736 ], [ -0.0238271, -0.0574457, 0.00201452 ], [ 0.00751899, 0.0539403, -0.00468874 ], [ 0.0120662, -0.00019602, -0.00149924 ], [ 0.0132342, -0.00771991, -0.00222563 ], [ -0.00435497, -0.0181916, -0.0109518 ], [ -0.00969877, 0.0208559, 0.0144651 ], [ 0.0402265, -0.111319, -0.220786 ], [ -0.0334214, 0.131035, 0.120948 ], [ -0.0132511, -0.0124272, 0.0973265 ], [ -0.127429, 0.047372, 0.228711 ], [ 0.0446007, -0.0426384, -0.207458 ], [ 0.0809536, -0.00795679, -0.0167296 ], [ 0.0284108, 0.0642564, 0.0371029 ], [ -0.0721876, -0.039324, -0.0134809 ], [ 0.0366945, -0.0265662, -0.0324092 ], [ -0.12926, -0.0823919, -0.0917749 ], [ 0.074204, 0.143499, -0.0128774 ], [ 0.0579384, -0.0652911, 0.107392 ], [ 0.0715182, 0.0357501, 0.0259583 ], [ -0.0337305, 0.0297666, 0.0182782 ], [ -0.0165696, -0.0655244, -0.0525291 ], [ 0.0320224, 0.0105513, 0.0306066 ], [ -0.0175963, -0.0284207, 0.00309996 ], [ -0.00527438, 0.0233907, -0.0543235 ], [ -0.0588482, 0.0353383, 0.0198841 ], [ 0.00163525, -0.0135169, 0.0149688 ], [ 0.0535659, -0.0144396, -0.0388334 ], [ 0.0344805, 0.0508473, 0.0110145 ], [ 0.0181299, 0.0207023, -0.0266291 ], [ -0.0563873, -0.06857, 0.0198804 ], [ 0.00016621, 0.281281, -0.00092808 ], [ 0.0290585, -0.251466, 0.0233233 ], [ -0.0270994, -0.0241516, -0.0265929 ], [ 0.0241868, -0.000799, 0.0195729 ], [ 0.0339759, 0.0346144, -0.00913164 ], [ -0.0582257, -0.0386089, 0.00552429 ], [ 0.202121, 0.10357, 0.127008 ], [ 0.0128834, -0.0069527, 0.00696021 ], [ -0.214641, -0.0966338, -0.134681 ], [ -0.0201661, -0.0118672, -0.0536823 ], [ -0.00169499, 0.0354806, 0.0589268 ], [ 0.0206319, -0.0157734, -0.00393461 ], [ -0.00986112, 0.0230699, -0.0947874 ], [ 0.0371951, -0.0610349, 0.113248 ], [ -0.029079, 0.0460323, -0.00993073 ], [ -0.0285111, -0.0284032, -0.026803 ], [ 0.0194464, -0.00141063, -0.00327861 ], [ 0.00923965, 0.0249633, 0.0260291 ], [ 0.00504482, 0.0208706, -0.120586 ], [ 0.0342465, 0.0168506, 0.0613876 ], [ -0.0368022, -0.0375364, 0.0616916 ], [ 0.0255373, 0.0429719, 0.0579862 ], [ -0.013045, 0.0192212, -0.024758 ], [ -0.0103199, -0.0638907, -0.0322809 ], [ -0.00123958, -0.0480743, 0.0765268 ], [ -0.00175607, -0.00283926, -0.0690393 ], [ 0.00579405, 0.0422918, -0.00229911 ], [ 0.0586978, 0.0371968, -0.0501522 ], [ -0.0544167, -0.0139832, 0.00648687 ], [ -0.00271467, -0.0179676, 0.0322405 ], [ 0.0312141, -0.0301768, 0.0370326 ], [ -0.0448508, 0.0396771, -0.0190821 ], [ 0.0286873, 0.00013649, -0.0190336 ], [ 0.00984938, -0.00292221, -0.0273679 ], [ -0.0325905, 0.0321991, 0.00253563 ], [ 0.00731201, -0.0248897, 0.0287287 ], [ -0.0293936, -0.0289651, 0.0110833 ], [ 0.0439051, -0.00571937, 0.0127161 ], [ -0.00885195, 0.0451864, -0.0339587 ], [ 0.0405356, 0.0280903, -0.020673 ], [ 0.0181329, -0.0340945, -0.021568 ], [ -0.0754662, 0.00975878, 0.0498037 ], [ 0.0421026, -0.0475193, -0.0430595 ], [ 0.0108505, 0.0174335, 0.0494344 ], [ -0.0582822, 0.0394312, 0.00493863 ], [ -0.109937, 0.0640167, -0.00804363 ], [ 0.0332285, -0.0276948, 0.0419026 ], [ 0.0657839, -0.0345342, -0.0417563 ], [ -0.0823568, 0.0603948, -0.0266492 ], [ 0.0164489, -0.0331895, -0.0112318 ], [ 0.0752199, -0.0297118, 0.0537732 ], [ 0.0477345, 0.00765197, 0.0109227 ], [ -0.0248849, -0.0267818, 0.0041622 ], [ -0.0282732, 0.0142631, -0.0194761 ], [ 0.0622221, -0.153481, 0.133845 ], [ -0.0340699, 0.158855, -0.127359 ], [ -0.0197259, -0.0202921, -0.0112613 ], [ -0.0466741, -0.0500842, -0.0116293 ], [ 0.0477122, 0.0477137, 0.00513532 ], [ -0.00637648, -0.00002655, 0.00345937 ], [ 0.0206756, -0.0419526, -0.0589296 ], [ 0.0292586, -0.0208076, 0.00625885 ], [ -0.0455868, 0.0576773, 0.0508458 ], [ -0.00543367, 0.00638556, 0.0565469 ], [ 0.0244669, -0.0422453, -0.0268272 ], [ -0.0212174, 0.0360869, -0.0343062 ], [ -0.0364957, 0.0139468, -0.0735079 ], [ 0.0217229, -0.0101692, 0.0614447 ], [ -0.00322133, -0.00612786, 0.0154383 ], [ 0.050938, 0.10816, -0.0563098 ], [ 0.0127195, -0.0250239, 0.00129975 ], [ -0.0705766, -0.0738061, 0.0595971 ], [ -0.00141046, -0.00224576, -0.0045851 ], [ -0.00055545, -0.00433047, 0.00889474 ], [ -0.00083939, 0.00229808, 0.00244256 ], [ 0.00033121, 0.0620763, -0.00555819 ], [ 0.00844438, -0.0603705, 0.0737703 ], [ 0.00668806, 0.0135712, -0.0704756 ], [ 0.0103145, -0.0252859, -0.0532885 ], [ -0.048243, 0.0156792, -0.0250114 ], [ 0.0333298, 0.00902263, 0.0789079 ], [ 0.141656, -0.0765887, 0.0388451 ], [ -0.0177882, 0.0671374, -0.00746686 ], [ -0.125693, 0.0260003, -0.0269456 ], [ -0.00013008, 0.114628, 0.0524607 ], [ 0.00703705, -0.00947104, -0.0424331 ], [ -0.010273, -0.0848668, -0.0103451 ], [ -0.0705085, 0.138361, -0.117301 ], [ 0.00759959, -0.0139248, 0.0058298 ], [ 0.0619219, -0.125693, 0.115001 ], [ 0.0417437, -0.0335845, -0.060244 ], [ -0.0403029, 0.0433871, 0.0638372 ], [ 0.00019146, -0.0043431, -0.00262322 ], [ 0.0438637, 0.050428, -0.0166761 ], [ -0.067995, -0.0615971, 0.00989928 ], [ 0.0363052, 0.00018252, 0.00850886 ], [ -0.0205703, -0.00188237, 0.0403679 ], [ 0.0108099, 0.0138576, -0.0211402 ], [ 0.00968063, -0.0135394, -0.0143361 ], [ -0.029023, -0.0214898, -0.0146236 ], [ 0.0242156, 0.0460006, -0.00329048 ], [ -0.00552933, -0.0301224, 0.0113406 ], [ 0.067042, 0.0964801, -0.13503 ], [ 0.0145801, -0.0432943, -0.00787895 ], [ -0.0817586, -0.0549524, 0.148875 ], [ -0.00062256, -0.0711301, -0.0184125 ], [ 0.00363651, 0.0687775, 0.0171434 ], [ -0.0107849, -0.00522267, 0.00783905 ], [ -0.0380563, -0.00813782, 0.0483924 ], [ 0.0263619, 0.00862718, -0.0448602 ], [ 0.0176748, 0.0120038, 0.00433719 ], [ -0.00690643, -0.0845012, 0.0622493 ], [ 0.0253989, 0.0631675, -0.0123759 ], [ -0.0188854, 0.0193007, -0.0504564 ], [ 0.0793227, -0.00302339, -0.00551426 ], [ -0.0137073, 0.0176991, 0.00117902 ], [ -0.060148, -0.0193249, 0.0181885 ] ]
null
[]
null
null
null
-1,102.93737
null
0.078589
0.315273
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:29:57
10054578448144001095779781383831949579134161524622311026419047059547363916616679374004622872780231308882777803405037493002846860770363046921194636245350042
PO_1005457844814400109577978
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
4821295551795028428322734653063695315657674062737162115438937754820868877558448331888178873915190585872666817965226382004849431252545783208773370879273343
CO_4821295551795028428322734
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.50486, 0, 0 ], [ -0.000001, 24.50486, 0 ], [ -0.000001, -0.000001, 24.50486 ] ]
[ [ 23.8848, -5.02496, -30.2177 ], [ 22.8951, -5.06774, -31.4806 ], [ 25.2469, -6.1679, -30.5894 ], [ 48.3566, 45.6721, -0.115021 ], [ 47.7652, 47.278, -0.221522 ], [ 48.2267, 45.1283, -1.98899 ], [ 10.0984, 2.32886, 15.7224 ], [ 11.1632, 2.94903, 16.8898 ], [ 10.3409, 0.276562, 15.7573 ], [ -5.67904, -10.2477, -4.26728 ], [ -4.16074, -10.2526, -5.53958 ], [ -5.04642, -8.94584, -3.27553 ], [ 4.72652, 31.5037, 21.9425 ], [ 5.42219, 32.358, 23.421 ], [ 5.98518, 31.383, 20.6235 ], [ -6.20649, 10.8319, 6.79365 ], [ -6.04918, 10.3053, 8.7106 ], [ -7.25448, 9.75021, 5.92451 ], [ 45.3835, 25.5857, 13.5793 ], [ 47.1581, 25.7823, 13.1958 ], [ 44.4414, 25.0081, 12.0882 ], [ -1.17485, -29.781, 7.26596 ], [ -0.411649, -30.4734, 5.60338 ], [ -2.18271, -28.5181, 6.3063 ], [ 32.8412, -35.5843, 21.118 ], [ 34.2541, -34.4245, 21.2576 ], [ 32.7964, -36.9372, 22.3324 ], [ 10.8917, -27.8939, -26.8128 ], [ 12.5086, -28.2327, -27.7066 ], [ 10.8761, -28.8482, -25.2129 ], [ -9.64143, 3.73465, 7.46414 ], [ -9.9415, 3.84019, 5.83524 ], [ -11.0635, 3.22429, 8.43664 ], [ -11.8146, 28.8947, 51.1742 ], [ -13.4523, 28.0535, 51.4915 ], [ -11.0018, 28.0215, 49.6415 ], [ 15.3876, -28.7791, -14.9028 ], [ 15.3887, -30.3144, -15.6989 ], [ 15.1694, -28.8526, -13.3456 ], [ 30.3584, 14.5222, 38.6705 ], [ 28.9496, 13.3728, 37.6645 ], [ 31.6184, 13.3336, 39.6104 ], [ -1.93157, 1.61583, 1.6898 ], [ -0.991721, 1.79546, 3.06659 ], [ -0.616472, 1.96983, 0.429975 ], [ -30.2633, 24.5507, 33.0367 ], [ -31.3024, 26.002, 32.6639 ], [ -31.5072, 22.8318, 33.1622 ], [ -33.4591, 11.8008, 23.3512 ], [ -34.4747, 10.9833, 22.0677 ], [ -31.864, 12.0673, 22.3796 ], [ -18.5676, 63.911, -20.9598 ], [ -17.9446, 62.8832, -19.75 ], [ -18.9841, 62.5979, -22.4142 ], [ 68.7386, 21.2488, 40.07 ], [ 69.2125, 23.1876, 39.3391 ], [ 67.0466, 20.8485, 40.2659 ], [ 55.8562, -21.5331, 3.36698 ], [ 55.8144, -22.7434, 4.70686 ], [ 56.0427, -22.3992, 1.60872 ], [ 31.2568, 18.9568, -13.0485 ], [ 32.8275, 18.6882, -14.1825 ], [ 31.0805, 17.2444, -12.2068 ], [ -17.4359, 6.65053, 66.1929 ], [ -16.542, 8.22086, 65.9045 ], [ -16.7769, 4.73586, 65.716 ], [ 8.9977, 1.1755, -1.22035 ], [ 9.95323, 2.69764, -2.03714 ], [ 9.50208, -0.348231, -1.7877 ], [ 43.4087, 4.59477, 24.682 ], [ 42.7424, 5.58821, 26.2855 ], [ 44.7479, 3.69187, 25.4943 ], [ -1.47019, 61.3097, 28.6868 ], [ -2.67337, 60.7163, 29.9421 ], [ -1.53275, 63.0839, 28.4009 ], [ 10.8065, 39.5974, 9.88255 ], [ 10.0276, 38.1484, 9.11973 ], [ 12.0165, 39.9732, 8.52171 ], [ -18.4705, 20.7211, 19.6533 ], [ -19.0221, 18.8209, 19.5905 ], [ -17.0328, 20.8634, 20.9769 ], [ 30.4182, 32.7373, 53.9612 ], [ 30.097, 30.9554, 54.4543 ], [ 29.2534, 33.3465, 52.7335 ], [ 12.3236, 33.3688, 20.6933 ], [ 11.323, 33.8775, 19.2121 ], [ 13.7637, 32.3053, 19.9346 ], [ 1.98761, -25.0522, 18.4669 ], [ 1.25956, -26.6493, 18.4009 ], [ 3.61328, -25.3304, 18.8406 ], [ 0.815273, 17.0423, 2.84991 ], [ 2.25981, 16.0956, 3.27316 ], [ 1.34012, 18.9729, 1.96945 ], [ 1.56915, 0.803674, 13.2773 ], [ 1.97638, -0.646772, 11.9108 ], [ 2.17015, 0.303268, 14.6507 ], [ -34.3686, 54.0346, -30.8844 ], [ -32.7245, 54.4645, -31.6291 ], [ -34.2236, 52.7898, -29.4149 ], [ 7.53937, 49.4262, -16.4074 ], [ 8.95497, 49.6947, -15.1064 ], [ 6.24882, 48.2067, -15.8048 ], [ -33.6502, 40.6367, 1.87445 ], [ -33.5715, 38.9737, 1.08266 ], [ -35.6398, 41.0231, 1.87869 ], [ 22.1186, 37.0765, 12.3857 ], [ 22.0232, 38.7196, 11.7886 ], [ 20.818, 36.1406, 11.4255 ], [ -17.7759, -12.1876, 8.30922 ], [ -17.9596, -13.7845, 7.78374 ], [ -19.2235, -11.6749, 9.17671 ], [ -48.2332, 3.43942, 22.1212 ], [ -47.7938, 2.31321, 20.6165 ], [ -46.7314, 4.49872, 22.2732 ], [ -21.7067, -13.4859, 36.1305 ], [ -21.0311, -15.2287, 36.8297 ], [ -23.3725, -13.0007, 36.4593 ], [ 15.6604, 15.5377, 31.9191 ], [ 16.4846, 14.008, 31.4917 ], [ 15.2416, 16.1391, 30.29 ], [ -21.5835, -2.71475, 34.2295 ], [ -20.2193, -3.97865, 34.6105 ], [ -23.2303, -3.36627, 33.6374 ], [ 41.0888, 8.64827, 36.2339 ], [ 40.3951, 7.53067, 34.9468 ], [ 41.9847, 7.72258, 37.6334 ], [ -10.6692, -33.4412, -6.42448 ], [ -9.0882, -33.7722, -5.51096 ], [ -10.4339, -34.248, -8.17667 ], [ 53.1147, -18.3297, -12.0282 ], [ 53.8651, -18.7066, -10.4474 ], [ 52.1969, -20.0081, -11.9686 ], [ 11.9362, 1.0775, 10.882 ], [ 11.4332, 1.79991, 12.5101 ], [ 12.6929, -0.612074, 10.7675 ], [ -33.0471, -3.03665, 45.0177 ], [ -33.2803, -3.62531, 43.2037 ], [ -31.5419, -3.98846, 45.6466 ], [ 9.22023, -13.3889, -8.08082 ], [ 9.52016, -12.1419, -6.29866 ], [ 10.7081, -12.9505, -8.86049 ], [ 22.2761, 17.422, 11.5843 ], [ 21.5105, 18.8383, 12.7279 ], [ 21.8343, 17.9916, 9.91372 ], [ 8.97505, 21.7056, -8.94001 ], [ 7.92957, 21.1482, -7.72334 ], [ 8.21067, 20.7915, -10.3922 ], [ 23.3661, 50.2112, 31.0949 ], [ 23.7975, 51.5795, 32.0392 ], [ 21.6523, 49.656, 31.2949 ], [ -8.45826, 8.56848, 2.82954 ], [ -8.5054, 9.7413, 1.5547 ], [ -9.78214, 7.57198, 1.97208 ], [ 14.0615, -28.5718, 15.0235 ], [ 12.413, -27.9944, 15.3951 ], [ 14.284, -30.2688, 15.487 ], [ 3.81006, 16.4706, 42.9979 ], [ 3.51887, 15.1071, 43.965 ], [ 4.42567, 16.1562, 41.377 ], [ 43.5556, 43.0908, -1.16973 ], [ 45.0372, 44.0867, -1.04235 ], [ 42.4193, 42.6101, 0.474812 ], [ 22.426, 11.019, -31.5624 ], [ 21.6643, 9.29932, -31.7434 ], [ 22.3355, 11.3524, -33.225 ], [ -14.011, 42.4838, 2.53199 ], [ -15.5972, 41.7105, 3.09179 ], [ -13.7347, 43.4671, 4.2981 ], [ 10.2881, -28.4231, 31.8362 ], [ 12.152, -28.2163, 32.4946 ], [ 9.60249, -26.6402, 31.9713 ], [ 2.92356, 35.2929, 1.76269 ], [ 1.0031, 35.7631, 2.48207 ], [ 2.71913, 35.5575, 0.044542 ], [ -11.2666, -11.8733, 13.69 ], [ -9.71922, -12.8662, 13.0659 ], [ -12.2508, -10.9392, 12.3012 ], [ -5.45202, 5.49798, 15.4546 ], [ -4.19941, 5.29156, 17.0016 ], [ -4.96446, 3.99036, 14.3514 ], [ 26.7958, -12.7687, -3.83931 ], [ 25.6771, -13.4992, -5.07169 ], [ 27.9425, -14.2898, -3.47274 ], [ 21.2839, 6.21092, 44.4532 ], [ 20.2232, 5.86037, 46.1049 ], [ 22.9382, 5.20337, 45.3074 ], [ 14.8882, 26.5209, 47.1267 ], [ 16.4073, 27.2947, 47.8756 ], [ 15.0773, 24.6858, 47.0141 ], [ -15.679, 9.40936, 24.6043 ], [ -14.4216, 8.95997, 23.4456 ], [ -16.0628, 8.59522, 26.2711 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11493034247254451509872166163362966791738086569113647952492246525912210914141367545382224188471872155743884988820915151693522057934927894830417360692618957
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.101821, 0.00404317, 0.131237 ], [ -0.113805, 0.00194769, -0.130627 ], [ 0.0104364, -0.0082998, 0.00491267 ], [ 0.0110419, -0.0757687, -0.0617831 ], [ -0.0194194, 0.0664936, 0.01038 ], [ 0.0159437, 0.00737055, 0.0460403 ], [ -0.0394981, -0.0999121, -0.0553378 ], [ 0.0592939, 0.0320073, 0.0510889 ], [ -0.0260388, 0.0695962, 0.00457773 ], [ 0.0486095, -0.0190238, -0.0718385 ], [ -0.0515165, -0.0205532, 0.0334124 ], [ 0.00065333, 0.0373393, 0.0383982 ], [ -0.0100355, 0.00886141, 0.0138981 ], [ 0.00576213, -0.0118114, -0.0134213 ], [ 0.00350021, -0.00073436, -0.00412752 ], [ 0.0480103, 0.0298067, 0.0965155 ], [ -0.017662, 0.00854315, -0.0689718 ], [ -0.0314543, -0.0385399, -0.0249197 ], [ -0.0275072, -0.00415624, -0.00737591 ], [ 0.0164739, -0.00719376, -0.00225339 ], [ 0.0137295, 0.00946365, -0.00512728 ], [ -0.00536158, 0.0211613, -0.0776551 ], [ -0.00146707, -0.00706309, 0.036495 ], [ 0.00809219, -0.00967153, 0.0269766 ], [ 0.00418652, 0.0130368, -0.0291522 ], [ -0.00594398, -0.0132953, 0.0138494 ], [ 0.0114784, 0.0045596, 0.0127282 ], [ 0.0088017, -0.0156774, 0.00645031 ], [ -0.0151046, 0.00341489, 0.0179171 ], [ 0.00453995, 0.00675474, -0.0158604 ], [ 0.0485969, 0.00107995, 0.108399 ], [ -0.0325056, 0.00883237, -0.110466 ], [ -0.01142, -0.0067179, 0.00033202 ], [ 0.00329336, -0.0227971, -0.0227963 ], [ 0.0182985, 0.0115982, -0.00717701 ], [ -0.0279473, 0.00964896, 0.0345505 ], [ 0.0242229, 0.0830086, -0.188024 ], [ 0.00916194, -0.0594227, -0.0155088 ], [ -0.0277222, -0.0186968, 0.207426 ], [ -0.0156723, -0.0457659, -0.0107393 ], [ 0.0495085, 0.0218571, 0.0348548 ], [ -0.035368, 0.0207076, -0.0304989 ], [ -0.0263552, -0.00747747, -0.0954348 ], [ 0.042874, 0.00394866, 0.0988042 ], [ -0.0137262, 0.00481596, -0.00843286 ], [ -0.0386193, -0.0737951, 0.0115682 ], [ -0.0149506, -0.00153265, -0.00192112 ], [ 0.0445372, 0.0714506, -0.00502745 ], [ 0.0317496, 0.00041516, -0.0166574 ], [ -0.0151387, -0.0002615, 0.00510192 ], [ -0.0163497, 0.00410765, 0.0154178 ], [ -0.0333709, 0.00588963, -0.108335 ], [ 0.0226197, -0.0446799, 0.0629116 ], [ 0.0100226, 0.0433787, 0.0508281 ], [ 0.0639775, 0.0422718, -0.0260395 ], [ -0.0218689, -0.0569394, 0.0292224 ], [ -0.0334809, 0.00773829, -0.00360812 ], [ 0.00434434, -0.010377, -0.0548873 ], [ 0.00290883, -0.00902534, 0.00047399 ], [ -0.00289992, 0.0180214, 0.0540372 ], [ 0.0491876, -0.0288536, -0.0140534 ], [ -0.0434331, 0.00708957, 0.0248426 ], [ -0.0020229, 0.018759, -0.00803607 ], [ -0.0116577, -0.0870003, 0.0036559 ], [ 0.0178358, -0.0101619, -0.0151826 ], [ -0.00454469, 0.0872675, 0.0121386 ], [ -0.0101638, 0.135318, 0.00905415 ], [ -0.0290428, -0.0631875, 0.0250304 ], [ 0.0370172, -0.0643039, -0.0318552 ], [ -0.0402953, 0.0436, 0.0544223 ], [ 0.0138013, -0.0181885, -0.0594725 ], [ 0.0201662, -0.0203033, -0.00134409 ], [ 0.00641808, -0.0172122, 0.00043578 ], [ 0.00084643, 0.00884046, -0.0109721 ], [ -0.00665684, 0.00943834, 0.00384571 ], [ 0.0217224, 0.00419755, -0.0205729 ], [ -0.024628, -0.00587971, 0.00480025 ], [ -0.00131304, 0.00145122, 0.0217856 ], [ 0.0322105, -0.0333124, 0.0378465 ], [ 0.00797696, 0.0443783, 0.00175305 ], [ -0.0376998, -0.00826265, -0.0406334 ], [ 0.0210977, -0.0294485, 0.0269262 ], [ 0.00282929, 0.0303205, -0.0201921 ], [ -0.0192985, -0.00074409, -0.00819005 ], [ 0.020922, -0.00992957, -0.0274181 ], [ 0.0117243, -0.00795507, 0.0135892 ], [ -0.0383802, 0.00892261, 0.00934302 ], [ -0.0583851, 0.0624387, -0.0204213 ], [ -0.0234756, -0.0358063, 0.00331445 ], [ 0.0833527, -0.0186534, 0.0221788 ], [ -0.00977433, 0.100323, -0.0353665 ], [ 0.0319094, -0.00420319, 0.00376684 ], [ -0.0229674, -0.0907545, 0.0335239 ], [ -0.0665097, 0.0310532, -0.21825 ], [ -0.00219065, 0.037342, 0.0328736 ], [ 0.070603, -0.0628145, 0.177654 ], [ -0.00417969, -0.0144503, 0.0323577 ], [ -0.0040635, -0.0170361, 0.00278523 ], [ 0.00884701, 0.0251284, -0.0310417 ], [ 0.0159727, -0.0156548, 0.0249386 ], [ -0.0356446, -0.00297904, -0.0221894 ], [ 0.0150283, 0.0227495, -0.00121027 ], [ -0.057912, 0.00889809, 0.00517533 ], [ 0.00075621, 0.00564341, -0.00232081 ], [ 0.0574208, -0.00577768, 0.00027864 ], [ -0.0214557, -0.0738318, -0.00535195 ], [ -0.00124589, 0.0559754, -0.00929571 ], [ 0.0224199, 0.0128701, 0.018466 ], [ 0.0454855, 0.076923, 0.00656424 ], [ -0.0176857, -0.0823583, -0.0279209 ], [ -0.0233478, -0.00097686, 0.0144485 ], [ 0.0124051, -0.0198707, -0.0389324 ], [ -0.0115464, 0.0130041, 0.031699 ], [ -0.00099399, 0.0050433, 0.00212178 ], [ 0.0627862, -0.0259356, 0.009011 ], [ -0.0373727, 0.0414279, -0.0205533 ], [ -0.0342074, -0.008165, 0.0118998 ], [ -0.0119234, 0.017792, 0.0128938 ], [ 0.016029, -0.0244697, 0.00397579 ], [ -0.00145204, 0.00715562, -0.0267475 ], [ 0.00163497, 0.00645779, 0.00439822 ], [ -0.0291573, 0.00226238, -0.00020557 ], [ 0.026243, -0.00936716, -0.00075951 ], [ 0.0172119, -0.00233339, 0.00869718 ], [ 0.00610703, -0.00139945, 0.0172375 ], [ -0.0154229, 0.00306324, -0.0254543 ], [ 0.0161796, -0.0123673, -0.0339413 ], [ -0.00919023, 0.00051878, -0.00846352 ], [ -0.00843917, 0.00820882, 0.0411139 ], [ -0.0260452, -0.0524019, 0.00234562 ], [ 0.0247163, 0.0211808, 0.0233163 ], [ 0.00196362, 0.0311847, -0.0223438 ], [ -0.00050716, -0.00687041, -0.0214515 ], [ 0.00853789, -0.0160288, 0.0045665 ], [ -0.00937665, 0.0250615, 0.0222242 ], [ 0.00484555, -0.0221288, -0.0418771 ], [ 0.00517623, 0.0189393, 0.0441537 ], [ -0.0234082, 0.00417968, 0.00039468 ], [ -0.0280018, 0.047228, 0.105918 ], [ -0.0319342, -0.0477648, -0.0539958 ], [ 0.0547055, 0.0057972, -0.0431856 ], [ -0.0320876, 0.0462363, 0.0450326 ], [ 0.0201354, -0.0452697, -0.026961 ], [ 0.00897814, -0.00071837, -0.00564641 ], [ 0.0451764, 0.0099325, -0.0868431 ], [ -0.0508189, -0.0191637, 0.0828268 ], [ 0.0117743, 0.0122979, -0.00007629 ], [ 0.00855399, -0.0493573, -0.0423433 ], [ 0.00437604, 0.0426947, 0.036443 ], [ -0.00625488, 0.00791019, 0.0140274 ], [ -0.0247223, -0.0576813, 0.0143741 ], [ 0.018262, 0.0604495, -0.0403717 ], [ 0.00318194, -0.00867955, 0.03168 ], [ 0.0358125, 0.0234635, -0.0194374 ], [ -0.0266746, -0.00587492, 0.00853139 ], [ -0.0118313, -0.0260625, 0.0129653 ], [ -0.0106822, 0.0958316, -0.00374059 ], [ -0.00887386, -0.0784212, 0.0371148 ], [ 0.0146769, -0.0266977, -0.035133 ], [ -0.0539409, -0.0282894, 0.0308192 ], [ 0.00930007, 0.00296555, 0.0293378 ], [ 0.0438932, 0.0195716, -0.0545435 ], [ -0.0156, -0.0588359, 0.0557388 ], [ 0.0130911, 0.0243957, 0.0286474 ], [ 0.00581781, 0.0390847, -0.0835655 ], [ 0.00078287, 0.0332878, 0.0724033 ], [ 0.00044901, -0.00961784, -0.0184984 ], [ -0.00508018, -0.0197894, -0.0572214 ], [ 0.0597574, 0.0293013, 0.0216338 ], [ -0.0571645, -0.009369, -0.0189904 ], [ 0.0014177, -0.0269977, -0.0105366 ], [ -0.06407, 0.0140552, 0.0541956 ], [ 0.0652667, -0.0168698, -0.0133246 ], [ -0.00767873, 0.0048782, -0.0425026 ], [ 0.0242558, -0.00122047, -0.0200048 ], [ -0.0476768, 0.0228744, 0.00432819 ], [ 0.028375, -0.0179051, 0.0132516 ], [ 0.0422939, -0.029777, 0.00837865 ], [ -0.0351442, 0.0122861, -0.0292685 ], [ -0.0107587, 0.0279164, 0.0269241 ], [ 0.0349164, -0.036979, 0.0117923 ], [ -0.0115069, 0.00494583, -0.00218227 ], [ -0.0258697, 0.0333603, -0.0122503 ], [ 0.0294898, -0.0557985, 0.0888402 ], [ 0.018791, 0.0162463, -0.0512024 ], [ -0.0448998, 0.0343553, -0.0367229 ], [ 0.00143464, 0.0001382, -0.00036284 ], [ 0.00402424, -0.0100504, -0.00489848 ], [ 0.00384229, 0.0129066, -0.00221164 ], [ -0.0545866, 0.0228884, 0.0379979 ], [ 0.031512, -0.0294919, -0.00108985 ], [ 0.0239549, 0.00425148, -0.0323058 ] ]
null
[]
null
null
null
-1,103.5415
null
0.054621
0.230263
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:30:00
4935082030725281628073476251684430265994539165462343047820033509917171176797211668913760555408211106436299746182474869931031099333714782223319882329275095
PO_4935082030725281628073476
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
4839999652737187621711655430005659927573181282873283685386256203278096369808138454897184876850749893244228380643152635070013702283764413751983950988711210
CO_4839999652737187621711655
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.76753, 0, 0 ], [ -0.000001, 24.76753, 0 ], [ -0.000001, -0.000001, 24.76753 ] ]
[ [ 7.9453, 11.5035, 0.696576 ], [ 8.64346, 16.8938, 3.26204 ], [ 6.71203, 12.6503, 1.36282 ], [ 21.1077, 22.1886, 14.6146 ], [ 20.176, 23.7483, 14.4049 ], [ 19.8035, 20.9366, 14.8174 ], [ 8.12859, 18.9369, 14.6827 ], [ 9.84699, 18.2079, 14.7466 ], [ 7.47375, 19.2788, 16.4795 ], [ 21.3394, 2.39482, 7.04315 ], [ 21.0611, 2.87659, 5.2326 ], [ 19.679, 1.81158, 7.57688 ], [ 13.1863, 18.0251, 22.0533 ], [ 13.7524, 16.275, 22.1079 ], [ 11.4185, 18.008, 22.4606 ], [ 3.5165, 7.31244, 16.6596 ], [ 3.66199, 7.3325, 14.8074 ], [ 2.82363, 5.38734, 16.6751 ], [ 8.84898, 2.22206, 22.1888 ], [ 4.12807, 3.52539, 17.2973 ], [ 7.72757, 1.07433, 23.041 ], [ 5.20514, 16.0272, 19.779 ], [ 4.00817, 16.0492, 18.4214 ], [ 6.0146, 14.3228, 19.6577 ], [ 9.47574, 18.7064, 1.2217 ], [ 8.25654, 17.2338, 0.977102 ], [ 11.1741, 17.9891, 1.1784 ], [ 17.1196, 17.2604, 8.47719 ], [ 16.8787, 15.9542, 9.71742 ], [ 15.506, 17.3559, 7.61178 ], [ 17.2383, 19.4265, 14.2875 ], [ 15.8067, 18.5445, 14.9373 ], [ 17.1554, 19.4371, 12.4729 ], [ 2.46748, 17.8551, 10.5817 ], [ 0.866729, 18.82, 10.5055 ], [ 3.36988, 18.7734, 11.9647 ], [ 23.9904, 22.6297, 5.11032 ], [ 23.3316, -0.703101, 6.04292 ], [ 25.3431, 22.0027, 6.13866 ], [ 24.6864, 11.2089, 0.176975 ], [ 23.7279, 11.3649, 23.4132 ], [ 1.14171, 9.94199, 24.5211 ], [ 5.13624, 2.0045, 17.0355 ], [ 4.1222, 0.615212, 17.8424 ], [ 5.13272, 1.80484, 15.1886 ], [ 14.7665, 7.80828, 6.96219 ], [ 13.8811, 6.7282, 5.81674 ], [ 14.6691, 7.0111, 8.67947 ], [ 2.27608, 2.51842, 2.03922 ], [ 2.58428, 4.18181, 1.21991 ], [ 0.495351, 2.37525, 2.3273 ], [ 16.916, 0.830083, 23.7976 ], [ 15.898, 23.4597, 0.063801 ], [ 17.4337, 0.872545, 22.0362 ], [ 1.99056, 0.358104, 12.0826 ], [ 3.06473, 0.775037, 10.5828 ], [ 0.340941, 0.092799, 11.3564 ], [ 13.4758, 6.6867, 1.43 ], [ 14.4854, 8.10016, 0.643832 ], [ 11.9277, 6.73002, 0.493557 ], [ 24.4668, 9.67179, 18.9759 ], [ 0.573275, 8.25541, 18.2459 ], [ 22.7383, 9.15564, 19.0788 ], [ 16.0439, 13.5162, 21.0045 ], [ 16.7883, 13.362, 22.657 ], [ 17.5115, 13.7181, 19.9259 ], [ 18.2327, 13.0007, 12.5254 ], [ 19.7804, 12.1663, 12.1056 ], [ 17.3516, 11.8737, 13.7105 ], [ 15.784, 24.4878, 14.186 ], [ 15.1697, 1.38437, 14.5224 ], [ 15.612, 23.7061, 15.8175 ], [ 7.77155, 20.5357, 8.40243 ], [ 6.65338, 20.0522, 9.73855 ], [ 9.20171, 21.3386, 9.31591 ], [ 2.02304, 8.66087, 5.09489 ], [ 0.47558, 8.17659, 4.28515 ], [ 3.3095, 7.69757, 4.24315 ], [ 8.52715, 14.648, 10.675 ], [ 7.94911, 15.3762, 12.2989 ], [ 8.67979, 16.1156, 9.60401 ], [ 4.70448, 6.58191, 24.3839 ], [ 5.07634, 8.2432, 25.0399 ], [ 6.1411, 5.58154, 24.9082 ], [ 19.2328, 7.87692, 4.40473 ], [ 17.5718, 7.12114, 4.31099 ], [ 19.4405, 7.94509, 6.19957 ], [ 10.1809, 23.4357, 11.9273 ], [ 7.95331, 20.7171, 13.6293 ], [ 11.8275, 23.1629, 12.678 ], [ 2.0242, 23.6122, 21.7149 ], [ 1.81576, 24.2589, 23.419 ], [ 1.09444, 22.0498, 21.7221 ], [ 2.32717, 14.5159, 5.70626 ], [ 2.74235, 12.7374, 5.6569 ], [ 3.41483, 15.2919, 6.96218 ], [ 12.7886, 3.00578, 18.6367 ], [ 11.9571, 2.48292, 20.212 ], [ 13.6047, 4.55182, 19.0876 ], [ 20.4717, 20.4222, 1.52037 ], [ 21.1716, 21.3906, 2.94049 ], [ 20.9802, 18.7322, 1.90411 ], [ 17.1773, 21.9691, 19.343 ], [ 16.637, 20.3388, 19.8675 ], [ 18.8876, 21.704, 18.5902 ], [ 21.6418, 15.7923, 4.42309 ], [ 20.9068, 16.286, 6.01115 ], [ 23.4239, 16.143, 4.44568 ], [ 13.0464, 20.0357, 5.87757 ], [ 11.4268, 19.2955, 5.62805 ], [ 13.3574, 21.0306, 4.33625 ], [ 16.2977, 10.1261, 16.4058 ], [ 17.3562, 8.7295, 16.8331 ], [ 14.5721, 9.52443, 16.1908 ], [ 3.67092, 13.9068, 13.8038 ], [ 2.93517, 15.3483, 12.9614 ], [ 4.54845, 12.9876, 12.7071 ], [ 13.6618, 14.0515, 3.05672 ], [ 13.5938, 13.665, 4.84743 ], [ 15.375, 13.7038, 2.54975 ], [ 16.4499, 0.771318, 9.07398 ], [ 16.24, 24.0806, 7.95939 ], [ 15.2926, 1.01733, 10.4726 ], [ 22.0262, 19.1327, 20.3796 ], [ 21.8145, 17.4851, 19.6282 ], [ 20.5253, 19.4709, 21.3621 ], [ 21.2295, 13.8977, 18.035 ], [ 20.6659, 14.1877, 16.3237 ], [ 22.7825, 12.9546, 17.9002 ], [ 12.5387, 17.2068, 16.7585 ], [ 12.7678, 16.2544, 18.3141 ], [ 12.2838, 18.8915, 17.4005 ], [ 7.74394, 10.8333, 20.1235 ], [ 8.09731, 9.91158, 21.681 ], [ 6.53853, 9.82278, 19.2292 ], [ 19.9639, 3.30059, 16.6849 ], [ 21.3499, 5.47045, 13.5217 ], [ 21.6667, 2.89307, 17.1721 ], [ 23.601, 3.19807, 21.0875 ], [ 24.3368, 1.52917, 21.0781 ], [ 21.9211, 2.95924, 21.7598 ], [ 22.5583, 5.16574, 11.9809 ], [ 21.9517, 4.41106, 10.3802 ], [ 23.8775, 6.39381, 11.7229 ], [ 13.7375, 12.9289, 9.1178 ], [ 13.9472, 13.0526, 10.9165 ], [ 14.8252, 11.5548, 8.63912 ], [ 15.2609, 21.4882, 1.26292 ], [ 16.9256, 20.6332, 1.38618 ], [ 14.1488, 20.4798, 24.9712 ], [ 20.591, 3.06914, 2.24795 ], [ 21.1072, 4.29853, 1.02838 ], [ 19.0304, 2.36399, 1.53896 ], [ 11.8238, 9.19473, 14.2359 ], [ 11.9721, 7.41652, 13.8994 ], [ 10.4091, 9.39347, 15.3507 ], [ 2.48051, 21.0009, 15.6607 ], [ 1.83269, 22.159, 14.3765 ], [ 1.69278, 21.5522, 17.2018 ], [ 17.1428, 5.7646, 12.9038 ], [ 16.2405, 5.32553, 14.4696 ], [ 18.7394, 6.7211, 13.4999 ], [ 5.1952, 0.82553, 6.56214 ], [ 4.40656, 1.16808, 4.94631 ], [ 6.73014, 24.6695, 6.17904 ], [ 22.913, 20.7217, 10.505 ], [ 22.249, 21.2709, 12.1677 ], [ 21.4818, 19.7726, 9.60783 ], [ 8.36163, 24.292, 1.60596 ], [ 10.0646, 23.9782, 1.03031 ], [ 7.39334, 22.7692, 1.4228 ], [ 6.91043, 6.2024, 7.13679 ], [ 8.6997, 6.01417, 6.9424 ], [ 6.30401, 4.50519, 7.4276 ], [ 19.4292, 12.9555, 1.01104 ], [ 20.6791, 11.6363, 1.25651 ], [ 19.9898, 14.1795, 2.22795 ], [ 23.9284, 10.6944, 10.8167 ], [ -0.474105, 12.4402, 10.5077 ], [ 25.5329, 9.93237, 10.258 ], [ 4.04698, 16.1442, 25.1302 ], [ 3.95539, 15.5479, 23.4441 ], [ 3.07545, 15.0168, 1.50243 ], [ 11.823, 2.27809, 5.72309 ], [ 12.0056, 1.17537, 7.04132 ], [ 10.2735, 2.0604, 4.83936 ], [ 3.85096, 20.9119, 1.8115 ], [ 2.82177, 19.4812, 1.34027 ], [ 3.30539, 21.4417, 3.44587 ], [ 5.9418, 8.58054, 11.3774 ], [ 7.26382, 8.85679, 12.6019 ], [ 6.62769, 8.30316, 9.72922 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
2867857342377691109981846889770922325379181572756086031387279207063195993250084200096741650098829434602940914824155355610059336242167860578919399161089487
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.00076134, 0.00496998, 0.00516806 ], [ 0.00848423, 0.00641651, 0.00224564 ], [ -0.00274503, -0.00078527, -0.00203111 ], [ 0.0155681, 0.0188034, 0.00771268 ], [ -0.00206481, 0.00486013, 0.00519681 ], [ -0.00900968, -0.00499851, 0.00327749 ], [ -0.0350014, 0.0415164, 0.0208399 ], [ 0.00171285, 0.00421357, 0.00418768 ], [ 0.0129827, -0.0149196, -0.0381623 ], [ -0.00467894, 0.00059882, 0.0060514 ], [ 0.00311019, 0.00381304, 0.00983269 ], [ 0.00202778, 0.00259943, 0.00443232 ], [ -0.00039961, 0.00005335, 0.00592992 ], [ 0.00419263, 0.00026585, -0.00004258 ], [ -0.00089333, -0.00199421, -0.00717846 ], [ -0.0233521, -0.0957043, -0.0277969 ], [ 0.00645017, 0.0186284, 0.00722654 ], [ 0.003159, 0.092531, 0.00497929 ], [ -0.00247219, 0.00451469, -0.0100316 ], [ 0.0204829, -0.00198526, 0.0177639 ], [ 0.00544927, 0.00577616, -0.00217628 ], [ 0.0154809, -0.0226731, -0.00731813 ], [ -0.00248335, -0.00286298, -0.00193932 ], [ -0.00909637, 0.0216131, 0.00569702 ], [ -0.01773, -0.0352258, 0.023477 ], [ 0.00445967, 0.0138025, -0.0263421 ], [ -0.00549714, -0.00882209, 0.00457768 ], [ 0.00091087, 0.00378371, 0.001716 ], [ 0.0021363, -0.00507304, -0.00369186 ], [ 0.00795197, 0.00451866, 0.00117995 ], [ 0.00233613, -0.00837663, -0.00420108 ], [ -0.00338683, -0.00535745, -0.00073508 ], [ -0.00660743, -0.00264273, -0.00024258 ], [ 0.0137811, 0.0254539, 0.0289581 ], [ 0.0016362, -0.0028681, -0.00083132 ], [ -0.0179548, -0.0169171, -0.0258408 ], [ 0.00032334, 0.00207852, 0.0018359 ], [ -0.00176723, -0.00058215, -0.00088987 ], [ -0.00482344, -0.00077508, 0.0031826 ], [ -0.00036264, -0.00132661, -0.00039518 ], [ 0.00257529, 0.00242455, -0.00193117 ], [ 0.00096929, -0.00086378, 0.00002173 ], [ -0.019436, -0.0196823, -0.00199942 ], [ 0.0165295, 0.0066314, -0.00279712 ], [ 0.00440078, -0.0122611, 0.00202327 ], [ 0.00029496, -0.00975333, 0.0474874 ], [ -0.00775233, -0.00639341, -0.00467076 ], [ 0.0018319, 0.0107375, -0.0388773 ], [ 0.00276521, 0.015629, -0.00597974 ], [ -0.00203657, -0.0210497, 0.00637418 ], [ -0.00304309, 0.00039219, -0.00045949 ], [ -0.0124798, -0.0348844, 0.0314168 ], [ 0.0285381, 0.0548863, -0.036608 ], [ -0.0119817, -0.0144352, 0.0138078 ], [ 0.0186493, 0.0120889, -0.0254851 ], [ -0.0143606, -0.0120457, 0.0206893 ], [ -0.0000857, -0.00086265, 0.00147446 ], [ 0.0286386, 0.0347583, -0.0175243 ], [ -0.0245016, -0.031308, 0.0197537 ], [ -0.00321604, -0.00293704, 0.00034589 ], [ -0.00839424, 0.00430448, 0.00161354 ], [ 0.00117054, 0.00815224, 0.00267246 ], [ -0.00301622, -0.00532307, 0.00251446 ], [ 0.00308053, 0.011628, 0.00053263 ], [ 0.00357533, -0.00425714, 0.00391007 ], [ -0.00661925, -0.00480174, 0.00093969 ], [ 0.00137903, 0.00016115, 0.00742869 ], [ -0.00057939, -0.00269602, -0.00277523 ], [ 0.00637109, 0.00331627, -0.00075621 ], [ -0.00799288, -0.00080601, 0.00274688 ], [ 0.00259361, 0.00207088, 0.00610588 ], [ 0.00401955, -0.00118854, 0.0022397 ], [ 0.0117933, -0.00955372, 0.0014553 ], [ -0.00371441, 0.00263467, -0.00732295 ], [ -0.00706183, 0.00865324, 0.00400111 ], [ -0.0010701, -0.00153577, 0.00192652 ], [ -0.00177166, 0.00421578, -0.00052823 ], [ 0.00202557, 0.00114749, 0.00571181 ], [ -0.0098583, 0.0200722, 0.027784 ], [ 0.00516611, -0.0152371, -0.0276155 ], [ 0.00141364, -0.00322947, -0.00157297 ], [ -0.00336327, 0.00078476, 0.00997131 ], [ 0.0103055, 0.00417735, -0.00180559 ], [ 0.00286529, -0.00176588, -0.0107013 ], [ 0.00239361, -0.00296579, -0.00014038 ], [ 0.00724182, 0.00458474, -0.00347607 ], [ 0.00103095, 0.00365742, -0.00090825 ], [ -0.0167973, -0.026526, 0.0106 ], [ 0.0397939, -0.0135655, 0.00903451 ], [ -0.00761807, 0.00301091, -0.00189914 ], [ -0.00750915, 0.00180582, -0.00428328 ], [ 0.0114553, -0.00176291, -0.00174143 ], [ -0.00038962, -0.00103397, 0.00162062 ], [ 0.00579388, 0.00430512, 0.00648345 ], [ -0.00264744, 0.0009492, -0.00061105 ], [ -0.00624183, -0.004932, -0.00713889 ], [ 0.00007392, 0.00332556, 0.00018172 ], [ -0.00977584, 0.00030764, -0.00580752 ], [ 0.00322492, -0.0015738, 0.00382171 ], [ -0.00829526, 0.0106407, 0.0101142 ], [ -0.0013147, -0.00623179, -0.0147982 ], [ 0.00115709, -0.00745929, 0.00327794 ], [ 0.0303351, 0.00166876, -0.016792 ], [ -0.00371927, -0.00664046, 0.00207143 ], [ -0.030198, 0.00622659, 0.0132776 ], [ -0.00048682, 0.0108821, 0.00299734 ], [ -0.00034427, -0.00004028, -0.00144499 ], [ 0.00185556, -0.00720116, 0.00718945 ], [ 0.00849334, 0.0118784, -0.0160023 ], [ -0.00826133, 0.00077374, 0.00393213 ], [ -0.00029763, -0.011475, 0.0204695 ], [ 0.00209297, 0.00544843, 0.00048744 ], [ -0.00201917, -0.00377357, 0.00558065 ], [ 0.00796892, 0.00249368, -0.00292676 ], [ -0.0473717, 0.0497667, 0.0753987 ], [ 0.00240714, -0.00789198, -0.0083116 ], [ 0.0458749, -0.0481146, -0.0660231 ], [ 0.00383657, 0.0070709, 0.00429701 ], [ -0.00072328, -0.00002168, -0.00989324 ], [ -0.00132745, -0.00342657, 0.00365932 ], [ 0.0164503, 0.00382476, -0.0207576 ], [ -0.0168811, 0.0129313, 0.0273232 ], [ 0.00551725, -0.023024, -0.0150799 ], [ -0.00098907, 0.00179862, 0.00022805 ], [ -0.00138121, -0.00093278, 0.0017078 ], [ 0.010733, -0.00237669, 0.0005516 ], [ -0.00157243, 0.00633717, -0.00540396 ], [ -0.00012958, -0.00182407, 0.00295643 ], [ 0.0009273, -0.0011467, 0.00051819 ], [ -0.00540404, 0.00739197, 0.00058698 ], [ -0.00052581, -0.00097474, -0.0121369 ], [ 0.00885673, 0.00063707, 0.00451798 ], [ 0.00072068, -0.00428657, -0.00798211 ], [ -0.00467219, 0.015551, -0.00090677 ], [ -0.00116032, -0.00412951, 0.00243615 ], [ 0.0159116, 0.0217462, -0.0271984 ], [ 0.00930387, -0.0341225, 0.00264454 ], [ -0.00555141, 0.00186536, 0.00577204 ], [ -0.00051046, -0.00125005, 0.00574739 ], [ -0.00059845, 0.00109411, 0.00285064 ], [ 0.00353156, -0.00022058, -0.00942127 ], [ 0.00120428, -0.00017318, 0.00626635 ], [ -0.00795662, -0.00114909, -0.00181678 ], [ -0.00587386, 0.00589403, -0.0014292 ], [ 0.0019952, 0.00114451, -0.00003592 ], [ -0.00445136, -0.00174113, -0.0047187 ], [ -0.00350062, -0.00178768, -0.00177053 ], [ 0.0019472, -0.00203385, -0.00391106 ], [ -0.00078325, 0.00390781, -0.00005127 ], [ 0.0135909, 0.00180328, -0.00584361 ], [ 0.00180887, -0.00748364, -0.00749242 ], [ -0.0016759, 0.00489612, 0.00525102 ], [ -0.00147541, -0.00599998, -0.0107173 ], [ -0.00441463, -0.00318581, -0.00041844 ], [ -0.00337292, 0.00072449, -0.00030802 ], [ 0.0008976, -0.00128353, 0.00503342 ], [ 0.00564895, 0.0161939, -0.00340461 ], [ 0.00379454, -0.00722017, 0.00764017 ], [ -0.00519838, -0.00724844, -0.00152696 ], [ 0.0220837, 0.0302697, 0.0164046 ], [ 0.0251582, 0.00243953, -0.0148383 ], [ -0.0649862, -0.0287761, -0.00762888 ], [ 0.00194465, 0.00116418, 0.00235474 ], [ 0.00038887, 0.00311459, -0.00191289 ], [ -0.00968286, 0.00003418, 0.00297328 ], [ -0.0259814, -0.0331197, -0.0403171 ], [ -0.00682084, 0.00038207, 0.00351613 ], [ 0.0373153, 0.0305614, 0.0266053 ], [ 0.00578857, -0.00475398, 0.0162865 ], [ -0.0112629, 0.00441659, -0.00226772 ], [ 0.00016535, -0.00315381, -0.00044448 ], [ 0.00302595, -0.00027619, -0.00212902 ], [ 0.00395883, -0.00137771, -0.00514819 ], [ 0.00012875, -0.00170921, -0.00321221 ], [ -0.00156694, -0.0120867, -0.011843 ], [ -0.0123566, 0.00210498, 0.00055477 ], [ 0.00269495, 0.00415177, 0.00439867 ], [ 0.0231417, -0.0150104, -0.00788996 ], [ -0.0023988, 0.00476345, 0.00176242 ], [ -0.0167943, 0.0094643, 0.00295961 ], [ -0.0108388, -0.00872252, 0.0354266 ], [ -0.00238274, -0.00784977, -0.0141758 ], [ 0.0146345, 0.0130985, -0.0211209 ], [ 0.00649181, 0.0473738, -0.035753 ], [ -0.004224, -0.0362666, 0.0375709 ], [ -0.00471871, -0.0101972, -0.00169187 ], [ -0.00077416, 0.00609215, 0.00171501 ], [ 0.0102116, -0.00039797, 0.00100097 ], [ -0.00176695, 0.00230577, -0.00156707 ], [ -0.0158335, 0.00917567, 0.0400598 ], [ 0.00002229, 0.00149513, -0.0173715 ], [ 0.00737513, -0.00967509, -0.0121127 ] ]
null
[]
null
null
null
-1,102.92947
null
0.01705
0.102359
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:32:00
2528399629913011493786294924057290487501807619038505057959193797176742222148621295265259693355541723182854382221603837949803836955297110331454226682223788
PO_2528399629913011493786294
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
486129229361219126854750522770501297873115359325693004485021382188511939914686529985626857499649050546495795978964110594985928173255098424246803637938020
CO_4861292293612191268547505
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.77208, 0, 0 ], [ -0.000001, 24.77208, 0 ], [ -0.000001, -0.000001, 24.77208 ] ]
[ [ 22.8838, -3.39511, -31.5188 ], [ 21.4595, -2.94913, -32.7253 ], [ 23.6034, -5.28895, -31.7978 ], [ 48.4893, 45.4389, -1.62349 ], [ 49.2979, 47.2798, -1.58941 ], [ 48.0335, 45.4286, -3.38047 ], [ 13.4951, 6.94185, 14.4361 ], [ 14.5317, 7.67286, 15.9637 ], [ 13.9086, 5.3803, 14.0444 ], [ -7.22585, -9.98382, -3.38319 ], [ -5.6907, -10.9022, -3.96386 ], [ -7.06686, -9.45381, -1.62742 ], [ 6.06395, 33.4326, 19.5006 ], [ 7.42264, 33.7595, 20.7664 ], [ 6.85318, 34.3868, 18.0172 ], [ -5.07274, 9.00645, 7.83525 ], [ -5.24177, 7.53877, 8.94316 ], [ -5.78033, 8.6881, 6.27983 ], [ 46.086, 26.7077, 12.8925 ], [ 48.0007, 26.4521, 13.0388 ], [ 45.1069, 25.3376, 11.8207 ], [ -3.52338, -32.7896, 6.67608 ], [ -2.59083, -32.3344, 5.12896 ], [ -5.0138, -33.9134, 6.51763 ], [ 31.95, -34.0863, 18.2439 ], [ 30.9339, -34.559, 16.5191 ], [ 31.78, -35.4673, 19.1773 ], [ 8.73651, -27.732, -25.1813 ], [ 10.5251, -28.5799, -25.0958 ], [ 7.96723, -28.8675, -24.0001 ], [ -9.1767, 2.48752, 8.67869 ], [ -9.65466, 2.61863, 6.71968 ], [ -10.5278, 1.50683, 9.38803 ], [ -10.8465, 27.989, 53.2042 ], [ -12.7343, 28.4931, 53.4895 ], [ -10.3311, 27.2099, 51.7518 ], [ 15.0479, -31.5501, -14.681 ], [ 15.8967, -33.1634, -14.9608 ], [ 14.7721, -31.4804, -12.8331 ], [ 28.8043, 14.8713, 38.5177 ], [ 27.2334, 15.5881, 39.0866 ], [ 28.1958, 13.1533, 37.8384 ], [ 1.06112, 0.978955, 0.949295 ], [ 1.39017, 0.715411, 2.7274 ], [ 2.31603, 2.15494, 0.439516 ], [ -30.1246, 23.7372, 33.9193 ], [ -31.6625, 25.0913, 33.666 ], [ -31.1273, 22.0194, 34.4274 ], [ -33.6097, 10.5097, 25.2633 ], [ -34.1907, 10.5935, 23.7811 ], [ -34.8384, 11.5877, 26.2251 ], [ -20.6108, 66.272, -20.1453 ], [ -20.3126, 66.9341, -18.2794 ], [ -20.7647, 64.5719, -20.5932 ], [ 67.1936, 21.4135, 39.5171 ], [ 66.6272, 23.1273, 39.0724 ], [ 66.4368, 21.2089, 41.3293 ], [ 58.0367, -19.9225, 3.96861 ], [ 57.2333, -20.29, 5.53342 ], [ 57.5915, -21.4842, 2.68381 ], [ 30.1075, 18.0445, -15.7497 ], [ 32.1022, 18.4139, -15.4884 ], [ 29.7441, 16.7989, -13.9985 ], [ -16.2015, 8.34779, 63.8821 ], [ -16.1815, 9.12502, 62.345 ], [ -14.5178, 7.30845, 64.2393 ], [ 7.72061, 1.74612, 0.377954 ], [ 6.27931, 2.61424, -0.962278 ], [ 7.97755, -0.213975, -0.190366 ], [ 45.7545, 3.35982, 24.8219 ], [ 45.2499, 4.84718, 25.7814 ], [ 47.3347, 2.95439, 25.8992 ], [ -0.555673, 61.3329, 32.1977 ], [ -1.62702, 59.8066, 32.515 ], [ -1.97016, 62.7979, 32.0835 ], [ 10.7098, 36.8045, 11.7981 ], [ 9.28166, 37.3543, 10.509 ], [ 12.2704, 36.4759, 10.9511 ], [ -18.2847, 20.7109, 19.1096 ], [ -18.3257, 18.9514, 18.8625 ], [ -17.7686, 20.9023, 20.8384 ], [ 32.6348, 34.6051, 52.493 ], [ 32.9381, 32.9589, 53.2539 ], [ 30.6795, 34.744, 52.373 ], [ 13.4078, 34.7871, 19.9898 ], [ 14.4059, 35.3819, 18.4364 ], [ 13.551, 33.0097, 20.1836 ], [ 2.88755, -25.538, 18.0728 ], [ 1.15162, -26.6163, 18.3492 ], [ 4.06552, -26.8734, 18.6757 ], [ -0.903942, 18.9109, 3.08958 ], [ 1.00092, 18.6393, 3.14904 ], [ -0.975245, 19.3436, 1.26204 ], [ 2.29223, 1.32988, 13.287 ], [ 3.03441, 0.072262, 12.5371 ], [ 2.18658, 0.743409, 14.9697 ], [ -34.1644, 53.9522, -30.2674 ], [ -32.2679, 54.1381, -30.8076 ], [ -34.0863, 53.2086, -28.3001 ], [ 7.04839, 52.1386, -16.3085 ], [ 6.47698, 53.4372, -14.9914 ], [ 5.59277, 50.8455, -16.5514 ], [ -37.3478, 39.6978, 2.2304 ], [ -37.7135, 39.1054, 0.481273 ], [ -38.3608, 40.8622, 3.01485 ], [ 18.2924, 35.0817, 16.4292 ], [ 17.704, 35.6022, 14.5368 ], [ 18.8633, 33.3675, 16.5435 ], [ -17.2712, -12.3878, 7.7578 ], [ -16.9034, -13.0728, 5.99305 ], [ -18.5033, -13.4726, 8.58241 ], [ -45.4263, 3.49919, 20.5794 ], [ -44.8779, 2.26076, 19.6563 ], [ -44.4344, 4.64013, 19.7005 ], [ -21.4878, -14.0982, 35.7452 ], [ -21.6408, -16.1569, 36.0798 ], [ -23.0083, -14.0192, 34.6162 ], [ 15.8481, 13.8114, 31.3137 ], [ 15.2911, 11.9859, 31.8697 ], [ 14.5329, 14.2639, 30.1007 ], [ -21.0857, -1.4832, 33.6301 ], [ -20.3474, -3.01873, 33.3932 ], [ -22.4368, -1.39005, 32.3014 ], [ 43.005, 5.55082, 35.9254 ], [ 41.9624, 4.03754, 35.0243 ], [ 44.4696, 4.57899, 36.6464 ], [ -10.1361, -30.9346, -6.38137 ], [ -8.89455, -32.393, -5.35926 ], [ -11.2584, -31.9721, -7.22114 ], [ 54.5441, -19.3456, -12.6036 ], [ 55.8166, -18.6961, -11.3832 ], [ 53.6033, -20.9524, -11.7006 ], [ 11.2552, 0.090349, 10.436 ], [ 10.8071, -0.115127, 12.2239 ], [ 9.8686, 1.30913, 10.0008 ], [ -35.417, -3.66899, 48.0465 ], [ -35.4857, -4.31514, 46.334 ], [ -34.069, -4.62102, 49.1669 ], [ 11.6911, -8.01543, -9.47293 ], [ 10.1054, -7.73644, -8.53133 ], [ 11.6358, -9.58962, -9.91168 ], [ 21.9376, 18.1114, 12.1389 ], [ 20.6389, 19.0946, 12.9999 ], [ 21.4807, 18.0319, 10.617 ], [ 10.6228, 22.632, -9.27278 ], [ 9.34292, 22.4378, -8.08808 ], [ 11.224, 21.006, -9.72908 ], [ 23.9622, 48.2125, 30.7798 ], [ 22.4062, 48.4741, 31.7137 ], [ 23.2134, 46.5244, 30.1421 ], [ -6.6719, 6.65188, 3.06469 ], [ -7.82228, 7.89399, 2.24133 ], [ -8.50387, 6.15484, 3.43097 ], [ 14.6671, -23.4988, 15.0796 ], [ 12.8143, -24.1598, 15.0821 ], [ 14.6906, -22.7186, 16.4729 ], [ -0.979498, 16.2737, 40.8473 ], [ -1.20948, 14.6983, 41.8965 ], [ -1.34322, 15.9046, 38.9784 ], [ 41.5674, 43.0092, 2.11358 ], [ 42.8235, 42.826, 3.73669 ], [ 40.201, 42.0941, 2.23518 ], [ 22.0038, 12.7597, -30.3839 ], [ 23.0925, 11.2169, -29.802 ], [ 20.956, 12.12, -31.7002 ], [ -15.9053, 43.2104, 3.84733 ], [ -17.418, 42.305, 4.0798 ], [ -15.6573, 43.6761, 5.672 ], [ 10.3088, -29.8485, 33.2975 ], [ 11.9276, -30.5716, 33.5838 ], [ 9.92778, -28.4493, 34.2651 ], [ 2.62555, 36.4919, 2.96765 ], [ 1.21306, 36.0695, 3.90588 ], [ 2.24032, 35.7752, 1.44509 ], [ -8.97835, -13.6754, 11.8203 ], [ -9.59574, -15.2091, 12.4438 ], [ -7.31183, -13.4459, 10.7364 ], [ -4.79735, 5.33343, 17.348 ], [ -3.36793, 5.93294, 18.6375 ], [ -3.75605, 4.31763, 15.9065 ], [ 26.0729, -14.9505, -3.4206 ], [ 25.0595, -16.6559, -3.82042 ], [ 27.2891, -14.8415, -4.81332 ], [ 23.7739, 5.19416, 45.5931 ], [ 22.8851, 4.37517, 47.0283 ], [ 25.5261, 4.79044, 45.7635 ], [ 16.3708, 25.7626, 49.4808 ], [ 18.2668, 25.4994, 49.3107 ], [ 16.1456, 23.9649, 48.6356 ], [ -15.3514, 12.0778, 22.7176 ], [ -14.0638, 11.0972, 22.1706 ], [ -15.7092, 11.2573, 24.3367 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10950031194289313347332730037632572396011110161656352239931725345263108606411806342759531077141164952306122969509584454500727135428734726688079626734068205
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.0079178, -0.0459256, -0.0197109 ], [ 0.0330358, -0.0213599, 0.023211 ], [ -0.0398349, 0.058867, -0.0123103 ], [ 0.0386658, 0.0777198, -0.00179124 ], [ -0.0270965, -0.064496, 0.0109662 ], [ -0.0115289, -0.00724551, -0.00635061 ], [ -0.00626052, 0.141035, 0.0688739 ], [ -0.0321945, -0.0421923, -0.0525431 ], [ 0.04329, -0.104339, -0.0176768 ], [ 0.00501408, 0.00034139, -0.00003359 ], [ -0.013556, 0.0153154, 0.0145972 ], [ 0.00713847, -0.00695443, -0.0153491 ], [ 0.0500302, 0.0330618, -0.0211904 ], [ -0.0288144, -0.00365328, -0.0138262 ], [ -0.0200663, -0.0324718, 0.025681 ], [ 0.0298857, 0.0284965, 0.0464159 ], [ -0.0136206, -0.00607695, 0.00022713 ], [ -0.0173048, -0.019005, -0.0439677 ], [ 0.0218218, -0.0243565, -0.00035222 ], [ -0.0501863, -0.00616451, -0.0171468 ], [ 0.0439302, 0.0281127, 0.0211391 ], [ -0.0248177, -0.0188623, 0.0150005 ], [ -0.00801791, -0.0066898, -0.00295964 ], [ 0.0237107, 0.0175891, -0.0113484 ], [ -0.0297937, 0.0629894, -0.123403 ], [ 0.0289196, 0.0175592, 0.0547765 ], [ -0.0044037, -0.0771943, 0.0620888 ], [ 0.0494948, -0.0440436, -0.00672768 ], [ -0.0355631, 0.0396885, -0.0122288 ], [ -0.0128794, 0.00013653, 0.0138761 ], [ -0.00655128, -0.0150555, -0.0681558 ], [ 0.0125064, 0.00175559, 0.0426086 ], [ -0.0164379, -0.0046248, 0.0107761 ], [ -0.0603575, 0.0571298, 0.0944384 ], [ 0.045701, -0.0186782, -0.024069 ], [ 0.00790198, -0.0332802, -0.0554823 ], [ 0.00502142, -0.00765112, 0.0266304 ], [ -0.0123602, 0.0110414, -0.00284148 ], [ 0.00522721, 0.00026525, -0.0235226 ], [ -0.00933783, -0.0305888, -0.0123219 ], [ -0.00333371, 0.00942856, 0.00922369 ], [ 0.0217803, 0.0267378, 0.00535379 ], [ -0.00454505, -0.00077192, 0.0106674 ], [ -0.0057814, -0.00555819, -0.004081 ], [ 0.00853666, 0.004508, -0.0058411 ], [ -0.0874446, -0.0280301, 0.0208306 ], [ 0.0411233, -0.039079, 0.00040014 ], [ 0.0389631, 0.0676881, -0.0217097 ], [ 0.027323, 0.0202597, 0.189576 ], [ -0.0589876, 0.00547052, -0.178692 ], [ 0.0285894, -0.0201085, -0.0123145 ], [ 0.00334546, 0.0647134, 0.0113728 ], [ -0.0057192, -0.0426833, -0.0321012 ], [ -0.00535335, -0.0296691, 0.0119516 ], [ -0.0188195, 0.0133571, 0.0490005 ], [ 0.00346534, -0.0140562, 0.00728638 ], [ 0.0165316, -0.00429933, -0.0569705 ], [ 0.00335452, -0.0284925, -0.0384493 ], [ -0.00342752, -0.013647, 0.0160971 ], [ 0.0108495, 0.0412112, 0.0264574 ], [ 0.0561445, -0.0275877, 0.103747 ], [ -0.0619638, -0.0167648, -0.0167907 ], [ 0.00713024, 0.0466361, -0.071527 ], [ 0.021068, -0.0773018, 0.0824552 ], [ 0.0207615, 0.028981, -0.0475041 ], [ -0.0435986, 0.0466089, -0.0234229 ], [ -0.0668892, -0.00512951, -0.0799304 ], [ 0.0672872, -0.0410013, 0.0555565 ], [ -0.00052561, 0.0505456, 0.0218344 ], [ 0.0635463, 0.00334028, 0.0399693 ], [ -0.0212866, -0.00291169, -0.00632658 ], [ -0.037703, -0.00620862, -0.0350701 ], [ -0.0646423, 0.0231676, 0.0008822 ], [ 0.00423999, 0.0243793, -0.00926673 ], [ 0.0579116, -0.0484171, 0.00539646 ], [ -0.0501218, 0.0255242, -0.0215184 ], [ 0.0563605, -0.0179471, 0.0228853 ], [ -0.00154147, 0.00577451, -0.0075384 ], [ 0.00580207, 0.0252255, 0.00516154 ], [ -0.00190937, -0.0329014, -0.00523644 ], [ 0.00618356, 0.00264836, 0.00742897 ], [ -0.0553472, 0.0155904, -0.00044449 ], [ 0.00039915, -0.00986019, -0.0110752 ], [ 0.0546772, -0.00138363, 0.00637978 ], [ 0.0177146, 0.0301794, -0.032835 ], [ -0.0208057, -0.0200099, 0.048155 ], [ 0.0104841, -0.016206, -0.00986527 ], [ -0.0578955, -0.0584213, 0.019226 ], [ 0.0488514, 0.0466511, -0.0168816 ], [ -0.00147022, 0.0137182, -0.014424 ], [ 0.0516739, -0.00188106, -0.0229136 ], [ -0.0357956, -0.00482308, 0.0163765 ], [ -0.0167479, -0.0013728, 0.0127126 ], [ -0.0597536, 0.104184, 0.046947 ], [ 0.0564928, -0.0997385, -0.0760885 ], [ 0.00110254, -0.00731995, 0.0338676 ], [ 0.0414153, -0.0225774, 0.0761769 ], [ -0.0427508, -0.00610371, 0.0137133 ], [ 0.00103053, 0.0274757, -0.083866 ], [ -0.0352874, -0.00459446, 0.0118276 ], [ -0.00153743, -0.0256744, -0.0198906 ], [ 0.037485, 0.0286161, 0.0155952 ], [ 0.0666634, -0.0653879, -0.0442331 ], [ -0.0128978, 0.0242335, 0.0333447 ], [ -0.0553529, 0.0435143, 0.00831739 ], [ -0.0269104, 0.039528, -0.052884 ], [ 0.0191063, -0.0253562, 0.063399 ], [ 0.0023022, -0.0145047, -0.0117788 ], [ 0.00371411, -0.0128926, -0.025139 ], [ -0.00985206, 0.00936959, 0.0367447 ], [ -0.00079645, 0.00490343, -0.0109476 ], [ -0.0358547, 0.077359, 0.0794412 ], [ 0.016204, -0.131634, -0.0641901 ], [ 0.0189038, 0.0637888, -0.00550226 ], [ -0.0395705, -0.0951728, -0.00543165 ], [ 0.022748, 0.0736666, -0.00074738 ], [ 0.0214634, 0.0210625, 0.00912596 ], [ -0.026345, -0.061255, 0.0116403 ], [ 0.0222965, 0.0635129, -0.0174624 ], [ 0.00750212, -0.00188903, 0.00535748 ], [ -0.0424799, 0.063277, -0.0187626 ], [ 0.0257299, -0.0600477, -0.00358159 ], [ 0.0090024, -0.003803, 0.0258925 ], [ 0.00699227, -0.0488943, -0.00756647 ], [ 0.0248407, 0.05546, 0.0224401 ], [ -0.023467, 0.0146915, -0.00931833 ], [ 0.099268, -0.0223195, 0.0888943 ], [ -0.0454327, 0.0568856, -0.0372736 ], [ -0.028406, -0.025485, -0.0287891 ], [ -0.0206057, -0.0409427, 0.0394455 ], [ -0.00906152, 0.00248308, -0.0104197 ], [ 0.0234815, 0.0480101, -0.0342154 ], [ -0.0320378, 0.0181566, 0.0229302 ], [ 0.0120402, -0.00814806, -0.014182 ], [ 0.0122629, -0.0164096, -0.0149791 ], [ 0.0340266, -0.0183469, 0.0389259 ], [ 0.00891914, -0.0088069, 0.00021306 ], [ -0.0412, 0.0219693, -0.0383539 ], [ -0.029297, 0.133896, 0.0376775 ], [ 0.0163042, -0.0109948, -0.00904107 ], [ -0.00655297, -0.135508, -0.0456384 ], [ 0.0325479, 0.0203038, 0.169553 ], [ 0.00969497, -0.00720608, -0.00058322 ], [ -0.047533, -0.0110887, -0.18219 ], [ 0.0192938, 0.0202699, -0.0266517 ], [ -0.0283495, -0.00906286, 0.0263184 ], [ 0.00570356, -0.01026, 0.00038378 ], [ -0.0424072, -0.0505509, -0.0148517 ], [ 0.0057763, 0.0232069, 0.0148107 ], [ 0.0431574, 0.0324573, -0.00366004 ], [ -0.0794289, 0.0169653, 0.00668957 ], [ 0.0482026, 0.028104, -0.0253787 ], [ 0.039543, -0.0461445, 0.0208627 ], [ -0.0692096, -0.099776, -0.160199 ], [ 0.0604817, 0.00899798, 0.00008905 ], [ 0.0149217, 0.0911053, 0.163388 ], [ 0.0106061, -0.0324203, -0.0231669 ], [ -0.001625, 0.0258438, -0.0129335 ], [ -0.00227589, 0.0174777, 0.0494374 ], [ 0.15847, 0.0663544, 0.0413764 ], [ -0.0601194, 0.00548082, -0.0683084 ], [ -0.099956, -0.0755579, 0.0226687 ], [ 0.0412757, -0.0410788, 0.0249679 ], [ -0.0237596, 0.0492661, -0.00830104 ], [ -0.0177802, -0.0118045, -0.0119936 ], [ 0.0285069, 0.0185828, 0.029438 ], [ -0.0386657, -0.0212096, -0.0100302 ], [ 0.0111429, 0.00503996, -0.0301466 ], [ -0.0267399, -0.035427, -0.0277813 ], [ 0.0205726, -0.00151143, 0.0134911 ], [ 0.00961283, 0.0418966, 0.0225435 ], [ 0.0410666, 0.0179618, 0.0157199 ], [ -0.0327356, -0.0022315, 0.0400806 ], [ -0.00762918, -0.016092, -0.060719 ], [ 0.0627957, 0.0745328, -0.0377934 ], [ 0.00583514, -0.0473195, -0.00474704 ], [ -0.0609281, -0.0383962, 0.0345571 ], [ 0.0848427, -0.00607876, -0.014249 ], [ -0.0405618, -0.0309908, -0.0404091 ], [ -0.0459451, 0.0311685, 0.0525529 ], [ -0.0351594, -0.0468883, -0.030493 ], [ 0.0309282, 0.0517304, 0.019254 ], [ -0.00352125, -0.00339372, 0.0193886 ], [ -0.0112435, 0.00257906, 0.0107995 ], [ -0.00098002, 0.00650335, -0.00629892 ], [ 0.0114513, -0.0140961, -0.00589841 ], [ 0.050554, -0.0811694, -0.0518759 ], [ -0.0331953, 0.035539, 0.0177492 ], [ -0.0288136, 0.0516288, 0.0258115 ], [ -0.0510923, 0.0247125, 0.0462615 ], [ 0.0613646, -0.0326161, -0.0387811 ], [ -0.00981013, 0.00937598, -0.00154017 ] ]
null
[]
null
null
null
-1,103.36333
null
0.060138
0.20102
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:20:35
8332085692957378499846393777918109205068106587026599042765929577554317152525946172756472635801238740238031361281764869499113910566968180510841445680065313
PO_8332085692957378499846393
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
4862637797563726479563088066280693095352440668329773053998614572859955741326150918012129656897466986076840647016754074622819983527360929547141230758911584
CO_4862637797563726479563088
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.98024, 0, 0 ], [ -0.000001, 24.98024, 0 ], [ -0.000001, -0.000001, 24.98024 ] ]
[ [ 11.3975, 6.82775, 4.10375 ], [ 11.3161, 5.57729, 2.74277 ], [ 10.9322, 6.17241, 5.69789 ], [ 4.44255, 20.8123, 1.70471 ], [ 3.59072, 22.1992, 0.389407 ], [ 5.5733, 19.7945, 0.598133 ], [ 14.948, 20.9429, 21.5093 ], [ 15.1968, 22.4862, 22.0147 ], [ 13.8325, 20.3049, 22.6301 ], [ 17.4332, 8.9441, 2.23252 ], [ 17.146, 7.73041, 3.40195 ], [ 16.9943, 8.11781, 0.735604 ], [ 19.6496, 9.88678, 19.2433 ], [ 19.182, 10.9833, 17.968 ], [ 20.9805, 10.757, 19.933 ], [ 24.4703, 10.1333, 22.1373 ], [ 24.5211, 9.30777, 23.4673 ], [ 0.085102, 11.7263, 22.6615 ], [ 1.40976, 13.734, 15.2906 ], [ 1.13933, 15.2688, 16.4773 ], [ 1.98977, 12.5617, 16.3293 ], [ 5.76939, 9.28034, 13.0271 ], [ 5.25488, 7.53873, 13.12 ], [ 4.39149, 9.88538, 12.0043 ], [ 6.98636, 8.39521, 2.77091 ], [ 4.18589, 10.9705, -2.39606 ], [ 8.79473, 8.0021, 3.08396 ], [ 7.59894, 15.974, 6.98656 ], [ 6.51107, 14.8075, 7.77639 ], [ 6.7293, 16.1914, 5.46744 ], [ 8.251, 2.96853, 20.4605 ], [ 8.82003, 1.00379, 19.9226 ], [ 8.33141, 3.61096, 18.9398 ], [ 19.3075, 3.01395, 15.7822 ], [ 19.5754, 3.64581, 17.4777 ], [ 20.3998, 1.61971, 15.8057 ], [ 22.3826, 24.358, 18.8921 ], [ 22.1407, 0.578563, 20.1917 ], [ 22.6308, 22.6558, 19.806 ], [ 21.2659, 14.5301, 18.1161 ], [ 22.1007, 14.4084, 16.5702 ], [ 22.1203, 16.062, 18.84 ], [ 16.5057, 0.667492, 24.8335 ], [ 15.2618, 1.77225, 0.011042 ], [ 16.2707, 24.7271, 1.04982 ], [ 24.9162, 20.8457, 6.45487 ], [ 24.4605, 19.2987, 7.54455 ], [ 0.921734, 20.1347, 4.8643 ], [ 3.57869, 12.3733, 6.56038 ], [ 4.56316, 11.5947, 5.53052 ], [ 2.26894, 13.5648, 5.39002 ], [ 17.029, 19.8237, 12.0807 ], [ 15.5007, 19.1791, 12.5301 ], [ 16.7239, 20.0159, 10.3132 ], [ 4.6556, 4.80211, 24.0516 ], [ 5.78154, 5.88688, 0.287288 ], [ 5.93393, 3.69708, 23.2137 ], [ 16.099, 6.71678, 22.5981 ], [ 17.6729, 7.74306, 22.1276 ], [ 14.7459, 7.68105, 21.7597 ], [ 3.06292, 21.3507, 18.2056 ], [ 3.03488, 20.6142, 16.5504 ], [ 1.04727, 23.4203, 18.302 ], [ 10.8994, 8.2426, 21.1337 ], [ 10.0565, 6.72862, 21.3858 ], [ 10.6998, 9.16191, 22.7278 ], [ 15.699, 23.3984, 15.9904 ], [ 16.4971, 0.01982, 16.2201 ], [ 14.8224, 23.2085, 17.8306 ], [ 8.15182, 1.25508, 9.13437 ], [ 9.56615, 2.34794, 9.19036 ], [ 6.91538, 1.97853, 10.0894 ], [ 6.29372, 11.8044, 17.7055 ], [ 5.76824, 10.6557, 16.3767 ], [ 7.85523, 12.548, 16.9614 ], [ 13.9043, 5.51064, 16.4893 ], [ 11.8853, 5.93414, 16.6627 ], [ 14.7718, 5.59485, 18.0008 ], [ 23.033, 7.81398, 2.75989 ], [ 21.7313, 6.49229, 3.04676 ], [ 21.8275, 8.96238, 1.85757 ], [ 8.06053, 23.5464, 4.63401 ], [ 6.46572, 22.8743, 4.29019 ], [ 8.0317, -1.05174, 6.68839 ], [ 3.51762, 4.22807, 14.653 ], [ 2.96964, 3.88719, 16.3188 ], [ 2.12123, 3.62304, 13.5423 ], [ 14.4411, 14.3831, 16.2622 ], [ 15.8987, 15.4951, 15.3821 ], [ 15.3822, 12.8779, 16.3511 ], [ 7.93021, 22.0379, 20.9927 ], [ 6.18222, 22.6709, 20.6497 ], [ 8.00296, 20.9894, 19.5893 ], [ 23.4979, 10.3809, 11.6189 ], [ 24.1575, 8.88257, 10.6498 ], [ 24.7932, 11.3505, 12.1963 ], [ 10.949, 22.6303, 12.1718 ], [ 10.8533, 22.746, 10.3909 ], [ 12.1277, 23.8935, 12.621 ], [ -0.229056, 15.7052, 3.11877 ], [ 23.6351, 17.0149, 3.60187 ], [ 23.6771, 14.2867, 3.52483 ], [ 20.8826, 3.49252, 5.93598 ], [ 22.6221, 3.79738, 6.30113 ], [ 21.0323, 1.93912, 4.65884 ], [ 11.2083, 2.2528, 0.622183 ], [ 10.7161, 1.5431, 23.8885 ], [ 10.099, 1.42438, 1.78231 ], [ 12.0328, 14.9365, 21.837 ], [ 13.0873, 13.5428, 21.8891 ], [ 13.257, 15.8922, 20.8813 ], [ 22.002, 17.3361, 10.2328 ], [ 20.2006, 17.7727, 10.59 ], [ 22.3294, 14.7008, 10.2089 ], [ 9.96, 17.5443, 15.4712 ], [ 9.89619, 18.7784, 14.1852 ], [ 12.3783, 16.4239, 14.8889 ], [ 14.5097, 15.3666, 7.92892 ], [ 15.3176, 13.7776, 7.9042 ], [ 13.9688, 15.4328, 6.20953 ], [ 22.4742, 11.4972, 6.18179 ], [ 22.5626, 11.6598, 7.66966 ], [ 21.1092, 10.275, 5.69206 ], [ 17.2494, 3.85408, 10.0266 ], [ 18.5022, 4.15409, 11.6071 ], [ 18.1837, 4.23679, 8.50469 ], [ 15.2825, 19.7897, 4.70353 ], [ 15.5502, 21.5786, 6.04395 ], [ 16.0169, 18.5021, 5.76351 ], [ 17.0316, 9.90003, 14.202 ], [ 16.8785, 8.62551, 15.5929 ], [ 18.7473, 10.1097, 13.7274 ], [ 22.9799, 23.7183, 13.4962 ], [ 22.8518, 22.4772, 14.7456 ], [ 21.5109, 23.6349, 12.9036 ], [ 6.92148, 20.3775, 10.43 ], [ 5.79453, 21.358, 9.29387 ], [ 7.24984, 18.7845, 9.24397 ], [ 19.5042, 19.7505, 20.5229 ], [ 17.6576, 20.3181, 20.9136 ], [ 19.7935, 18.6631, 21.9096 ], [ 1.86748, 5.62922, 19.5016 ], [ 0.680627, 6.89718, 19.3294 ], [ 3.11057, 6.15501, 20.6786 ], [ 11.9837, 4.79234, 9.16962 ], [ 11.3154, 6.17041, 10.171 ], [ 14.223, 4.71299, 9.53048 ], [ 9.79041, 2.74668, 15.2755 ], [ 10.2952, 1.34106, 14.2541 ], [ 8.38788, 3.49772, 14.3874 ], [ 6.44452, 12.336, 23.6071 ], [ 7.5582, 11.9807, 20.9617 ], [ 7.03708, 13.763, 24.411 ], [ 2.4617, 15.2241, 21.3143 ], [ 3.36075, 15.8477, 22.9214 ], [ 2.3844, 16.7663, 20.3475 ], [ 16.7497, 10.4116, 8.34761 ], [ 18.2118, 10.0472, 7.56431 ], [ 17.1215, 9.84221, 10.4226 ], [ 22.0118, 2.87066, 24.3709 ], [ 20.6994, 7.32368, 22.8545 ], [ 20.4105, 1.93818, 25.9927 ], [ 2.04494, 1.07331, 6.22255 ], [ 1.61881, 1.01669, 4.55238 ], [ 1.48804, 20.1944, 7.34243 ], [ 19.7977, 17.7585, 1.26926 ], [ 17.8937, 18.0367, 1.17885 ], [ 19.8274, 15.9967, 1.04271 ], [ 10.1179, 18.3144, 2.97003 ], [ 10.4836, 20.0261, 3.06744 ], [ 11.9111, 17.4274, 2.3172 ], [ 16.1468, 24.2778, 8.41415 ], [ 16.3341, 23.4515, 9.99425 ], [ 16.0695, 1.04417, 8.95437 ], [ 21.1365, 23.9907, 3.72638 ], [ 22.5174, 21.589, 3.99007 ], [ 20.004, 24.025, 5.11051 ], [ 24.6992, 4.23669, 10.2248 ], [ 23.1938, 3.71951, 10.3948 ], [ 0.315852, 3.34649, 9.1937 ], [ 17.0576, 13.3923, 24.5565 ], [ 17.8634, 12.1829, 23.6701 ], [ 16.2127, 12.3855, 1.14963 ], [ 2.79182, 19.5669, 13.4813 ], [ 4.23007, 19.219, 12.4784 ], [ 1.3997, 19.7569, 12.4775 ], [ 1.74431, 0.733232, 0.390276 ], [ -0.059775, 0.984435, 24.9978 ], [ 2.65966, 2.35368, -0.248639 ], [ 11.4058, 9.94769, 11.3229 ], [ 12.4738, 9.78312, 12.7074 ], [ 12.6214, 9.96513, 10.05 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
5801061875134617937145988779347593076468764827021048847997561459153331981228828625153312162652862009196739058001878724289553849155075732454042539961795938
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.0263984, 0.00490363, -0.0336688 ], [ -0.00037381, 0.00167573, 0.0221688 ], [ -0.00162788, -0.0181769, 0.0123111 ], [ -0.0267895, 0.0308632, -0.0693322 ], [ 0.0305578, -0.0440247, 0.0567167 ], [ -0.0151749, 0.019688, 0.020881 ], [ 0.00842882, -0.0796771, -0.0767398 ], [ 0.0229961, 0.127998, 0.0421143 ], [ -0.0490508, -0.0340802, 0.0433067 ], [ 0.0210986, 0.0591769, -0.00756466 ], [ -0.016015, -0.0439062, 0.051396 ], [ -0.0119642, -0.0180703, -0.0359306 ], [ -0.0330241, -0.0473305, 0.00541477 ], [ -0.0153661, 0.0243492, -0.0269231 ], [ 0.0450283, 0.0187199, 0.0259128 ], [ -0.00129819, 0.105131, -0.17563 ], [ 0.00339763, -0.131524, 0.182586 ], [ 0.00435032, 0.0285158, -0.00486895 ], [ -0.0529497, 0.11803, -0.0244719 ], [ 0.0151272, -0.0473712, -0.0439377 ], [ 0.0378264, -0.0702986, 0.0639524 ], [ -0.0174185, -0.00303225, -0.00066869 ], [ 0.00383161, -0.00961294, 0.00945197 ], [ 0.00850425, 0.0105948, -0.00214853 ], [ -0.00028902, -0.00372275, -0.014006 ], [ 0.046157, 0.0456119, 0.0360974 ], [ -0.0258575, 0.0117375, -0.00103498 ], [ 0.0106123, 0.015342, 0.0220424 ], [ -0.0094365, -0.022158, 0.0152061 ], [ -0.00190325, 0.00991508, -0.0306222 ], [ 0.0279289, -0.134298, 0.0818798 ], [ -0.0271401, 0.0770526, 0.0289999 ], [ 0.00195678, 0.0498286, -0.110714 ], [ -0.0117225, 0.0213496, 0.0100546 ], [ -0.00523942, 0.00482678, -0.00765599 ], [ 0.0216496, -0.0246393, -0.00442457 ], [ 0.0265976, -0.0618427, 0.00623698 ], [ 0.00090935, 0.0133533, 0.0237013 ], [ -0.0220082, 0.0461065, -0.0208926 ], [ 0.00988781, 0.0424561, 0.0346479 ], [ 0.0151369, -0.00929666, -0.0304504 ], [ -0.02763, -0.0279535, -0.0083569 ], [ 0.102397, 0.0902881, -0.207097 ], [ -0.0744732, 0.0754043, -0.00008755 ], [ -0.0313954, -0.170393, 0.208373 ], [ 0.0702895, -0.0758676, 0.00736651 ], [ -0.0610893, -0.00349441, -0.0161601 ], [ -0.0283034, 0.0205498, 0.00493501 ], [ -0.152756, 0.13308, 0.0537405 ], [ 0.0905127, -0.0803221, -0.103577 ], [ 0.0624979, -0.0597642, 0.0489042 ], [ 0.0547644, 0.0162841, -0.0303038 ], [ -0.0570299, -0.0193293, 0.0286749 ], [ 0.00326326, -0.00269205, -0.0088794 ], [ 0.0555314, 0.0104145, 0.00864274 ], [ -0.0320142, -0.0163396, -0.0131273 ], [ -0.0200782, 0.0197746, 0.00798181 ], [ 0.0175931, 0.0395096, -0.018972 ], [ -0.0276891, -0.0300085, 0.00359252 ], [ 0.00579762, -0.0124009, 0.0110432 ], [ -0.0665382, 0.0691611, 0.0371768 ], [ -0.0069983, 0.00775847, -0.0167779 ], [ 0.0627118, -0.0708345, -0.00925116 ], [ 0.0186362, 0.0489929, 0.0106437 ], [ -0.0192545, -0.0372671, 0.00848932 ], [ -0.0025965, -0.0111711, -0.0130986 ], [ -0.0424345, -0.00876151, 0.079879 ], [ 0.00552209, 0.0103619, -0.00397831 ], [ 0.0328418, 0.0006923, -0.0785283 ], [ 0.025794, -0.0366076, -0.0248774 ], [ 0.0193314, 0.0159774, -0.00262209 ], [ -0.0445019, 0.0201074, 0.0260051 ], [ 0.0418437, 0.018968, 0.0107205 ], [ 0.0032284, -0.0102475, -0.00298184 ], [ -0.0265946, -0.00437624, 0.00847257 ], [ -0.0855685, 0.0246557, -0.0428052 ], [ 0.0942253, -0.0230798, 0.00220416 ], [ 0.0049115, 0.0020516, 0.0442262 ], [ -0.0574864, 0.00772061, -0.0177776 ], [ 0.0306273, 0.00381825, -0.00494898 ], [ 0.0270075, -0.0151978, 0.0126305 ], [ 0.0359685, 0.0171746, 0.0851302 ], [ -0.0272943, -0.00755987, -0.0106305 ], [ -0.00115384, -0.00146526, -0.0845626 ], [ -0.0129054, -0.00967179, -0.0451777 ], [ -0.00565352, 0.00405621, 0.0211353 ], [ 0.0237669, 0.0112337, 0.0154157 ], [ 0.0575295, 0.0756987, -0.035759 ], [ -0.0534046, -0.0365864, 0.0382086 ], [ 0.00293984, -0.0302004, -0.00373017 ], [ -0.0386523, 0.0392681, 0.0155037 ], [ 0.0233822, -0.00717058, 0.0114266 ], [ 0.0142548, -0.0297329, -0.0316262 ], [ -0.0487907, -0.0576198, -0.0434206 ], [ -0.00579876, 0.0305175, 0.0216706 ], [ 0.0518024, 0.0300007, 0.0234782 ], [ 0.00461005, -0.0067359, 0.0147911 ], [ -0.0104282, 0.00059286, -0.0119118 ], [ 0.018062, 0.00350197, 0.00587216 ], [ 0.00394167, -0.00947173, 0.00662986 ], [ -0.0123305, 0.0129415, -0.00637686 ], [ 0.00478547, -0.010266, 0.00205777 ], [ -0.01093, -0.0380411, -0.0366413 ], [ 0.0119966, 0.00080826, -0.00164335 ], [ 0.00575224, 0.0506967, 0.0403047 ], [ -0.00597245, -0.0144782, -0.046633 ], [ 0.0091034, 0.0217309, 0.0435976 ], [ -0.00778656, -0.00797967, 0.00863195 ], [ -0.00278858, 0.0294494, -0.00930494 ], [ 0.015031, -0.045236, 0.0151785 ], [ -0.0148975, 0.0164062, -0.00586916 ], [ 0.00925671, -0.0922295, -0.00613074 ], [ 0.023499, -0.0184592, -0.00100207 ], [ -0.0233445, 0.114726, 0.00434247 ], [ 0.0960651, -0.058473, -0.00789297 ], [ -0.00127506, 0.017401, -0.0164704 ], [ -0.105047, 0.0352789, 0.0295678 ], [ 0.00198111, 0.0147385, -0.00800631 ], [ 0.0123977, -0.0237244, 0.0120382 ], [ -0.0156118, 0.00808859, -0.00129772 ], [ -0.0539347, -0.0422578, -0.320079 ], [ 0.0172242, 0.0250381, 0.308976 ], [ 0.0417676, 0.0249604, 0.00871977 ], [ 0.0402056, 0.0223858, 0.0591651 ], [ -0.0530754, -0.0128643, -0.0560014 ], [ 0.0120616, -0.00304632, -0.00178161 ], [ 0.021543, 0.0840553, 0.0608823 ], [ -0.0159461, -0.0744035, -0.0621097 ], [ -0.00266885, 0.00025685, -0.00041854 ], [ -0.0159026, -0.0142045, 0.0186891 ], [ 0.00487369, 0.0133076, -0.0330677 ], [ 0.0174804, -0.00462446, 0.00802671 ], [ 0.163124, 0.0151678, 0.0495703 ], [ 0.00998738, -0.0155436, 0.0272244 ], [ -0.17555, -0.00234449, -0.0822417 ], [ -0.0218304, -0.0472948, -0.0674818 ], [ 0.022016, -0.00491819, 0.0204766 ], [ -0.00137345, 0.0435383, 0.0331771 ], [ -0.0311533, 0.0159549, -0.00118806 ], [ 0.0487523, -0.0190705, -0.0153177 ], [ 0.00683964, -0.00832361, 0.0146756 ], [ 0.0171865, -0.0356237, -0.0143443 ], [ -0.0242931, 0.0290584, 0.00124482 ], [ 0.00480432, 0.00034498, 0.0174656 ], [ 0.0861163, -0.00655785, 0.0110661 ], [ 0.00874841, 0.00061285, 0.00122238 ], [ -0.0948677, 0.00772717, -0.00605808 ], [ -0.0142635, 0.00864062, -0.00349605 ], [ -0.00373693, -0.00093372, 0.00007442 ], [ -0.0001625, -0.00726254, 0.00128087 ], [ -0.0161574, -0.121609, -0.133157 ], [ -0.0397033, 0.0126053, 0.0569903 ], [ 0.00439379, 0.0536172, 0.0206576 ], [ 0.0195193, 0.0255175, 0.0471223 ], [ -0.0277421, -0.0204202, -0.046787 ], [ 0.00097484, 0.00172211, -0.00096852 ], [ -0.0455723, -0.011214, 0.132352 ], [ 0.0623044, -0.0163308, -0.0330441 ], [ -0.0217115, 0.0248002, -0.0935125 ], [ -0.0714196, -0.0269249, 0.0608708 ], [ 0.00806904, -0.0208116, 0.0107935 ], [ 0.0670406, 0.0430671, -0.0832833 ], [ 0.00281379, -0.00599262, 0.0693894 ], [ -0.0104107, 0.00142596, -0.059052 ], [ 0.0334656, 0.0554753, 0.0134313 ], [ -0.0477917, 0.0266875, 0.00240668 ], [ 0.0492016, 0.00185021, 0.00742701 ], [ 0.00199622, -0.0252849, -0.00639707 ], [ 0.0676771, -0.0845773, -0.0419067 ], [ 0.00865227, 0.0390435, 0.00694743 ], [ -0.083696, 0.045734, 0.0305129 ], [ -0.00113906, -0.00989968, -0.0111433 ], [ -0.00015662, -0.00651295, 0.0128589 ], [ 0.0029094, 0.00085322, -0.0047062 ], [ 0.0585032, -0.0923991, -0.0133287 ], [ -0.0723688, 0.107581, -0.0154046 ], [ -0.0132598, -0.0189259, 0.0202142 ], [ 0.0102842, 0.253866, 0.214612 ], [ -0.158126, -0.0515465, 0.0272537 ], [ 0.155209, -0.201734, -0.241794 ], [ -0.0705964, 0.0193106, 0.097616 ], [ 0.0353206, -0.0540518, -0.0371014 ], [ 0.0383803, 0.0329692, -0.0634252 ], [ 0.014114, -0.0102122, 0.0406993 ], [ 0.0225316, 0.00242498, -0.012349 ], [ -0.0406628, 0.00710816, -0.0278852 ], [ 0.0138301, 0.0185502, -0.0205326 ], [ 0.0111703, 0.00859457, 0.00121672 ], [ -0.0237564, -0.0337436, 0.0220446 ], [ -0.0262908, -0.00478294, -0.00251628 ], [ 0.0141894, -0.00166928, 0.0362515 ], [ 0.0148625, 0.00565892, -0.0346978 ] ]
null
[]
null
null
null
-1,101.85345
null
0.066209
0.351071
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:03:55
12767376734747104797584738050877074326743427541910096098252139196323636243188144756956721014468955132918588563331205059042376443877336747957157167678600620
PO_1276737673474710479758473
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
4912022405034810327188732298937678025037112454067689405857849455511663507423554291795689950825056900357333295549864990775485506946010722855330237913500547
CO_4912022405034810327188732
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.47592, 0, 0 ], [ -0.000001, 24.47592, 0 ], [ -0.000001, -0.000001, 24.47592 ] ]
[ [ 20.4572, 2.61922, -32.0197 ], [ 21.3656, 3.29827, -30.6551 ], [ 18.9532, 1.97331, -31.8703 ], [ 47.3349, 43.9361, 11.6676 ], [ 48.983, 42.5047, 11.6015 ], [ 46.8099, 44.455, 10.0313 ], [ 8.81066, 1.30684, 16.3913 ], [ 9.54017, 0.190782, 15.1081 ], [ 7.11704, 1.43447, 15.6675 ], [ -5.42656, -9.72032, 0.047226 ], [ -5.05064, -8.14317, -0.533914 ], [ -4.46697, -10.4528, 1.46009 ], [ 6.73551, 32.1669, 20.3173 ], [ 7.17224, 33.3063, 19.5012 ], [ 7.75831, 30.6944, 19.9132 ], [ -1.39451, 13.4746, 8.35561 ], [ -1.87803, 13.3217, 6.5682 ], [ 0.272265, 14.3493, 8.71077 ], [ 36.958, 22.8731, 12.8536 ], [ 37.3861, 23.1303, 11.2005 ], [ 36.0994, 21.1751, 13.0658 ], [ -0.348695, -24.3699, 13.0088 ], [ -0.912087, -26.0693, 13.1147 ], [ -1.71979, -23.3336, 13.6951 ], [ 32.2898, -36.4771, 17.476 ], [ 34.0042, -36.4039, 17.7629 ], [ 31.6908, -34.8554, 17.5908 ], [ 6.3632, -27.8288, -26.1115 ], [ 7.89251, -28.9796, -26.433 ], [ 5.1908, -28.678, -25.2963 ], [ -11.3544, 3.17961, 4.52115 ], [ -13.2147, 2.82189, 4.37261 ], [ -10.5373, 2.76728, 2.8676 ], [ -10.3432, 36.4011, 48.3549 ], [ -9.25001, 35.0086, 47.6671 ], [ -11.9123, 36.3823, 49.7577 ], [ 14.5456, -29.9275, -17.2838 ], [ 15.9771, -31.2089, -16.6478 ], [ 13.1768, -30.7658, -18.1011 ], [ 27.0843, 15.3663, 35.074 ], [ 28.6684, 16.6015, 34.4793 ], [ 27.6231, 14.1897, 36.2575 ], [ -0.784967, 2.45134, -1.84638 ], [ 0.869515, 3.43645, -1.71453 ], [ -0.766559, 1.04295, -0.631771 ], [ -27.2753, 22.9668, 31.9797 ], [ -26.8096, 22.1856, 29.9802 ], [ -29.0763, 23.0749, 31.9861 ], [ -29.9759, 10.6001, 21.5166 ], [ -31.3645, 10.1009, 20.4927 ], [ -30.2417, 11.9437, 22.756 ], [ -14.5819, 60.9945, -21.8581 ], [ -14.338, 60.3387, -20.1874 ], [ -15.929, 59.6858, -22.5967 ], [ 65.1723, 23.8239, 41.0135 ], [ 63.961, 23.4957, 39.7482 ], [ 66.7965, 23.0503, 40.2494 ], [ 56.8708, -22.2947, 5.52739 ], [ 56.5557, -21.4794, 7.00356 ], [ 55.7273, -21.7188, 4.26971 ], [ 31.9061, 17.7472, -14.3909 ], [ 32.3332, 16.5424, -15.6397 ], [ 33.1349, 17.6706, -12.6409 ], [ -8.35652, 8.4113, 61.6798 ], [ -9.08466, 6.91733, 60.3888 ], [ -6.69259, 7.51962, 62.2632 ], [ 4.97822, 1.59368, -1.96422 ], [ 5.49272, -0.021385, -2.08882 ], [ 6.53718, 2.42131, -2.229 ], [ 44.1449, 5.4704, 23.6454 ], [ 44.0506, 7.16932, 22.6624 ], [ 45.759, 4.79558, 23.4609 ], [ -2.05044, 61.001, 27.3009 ], [ -2.74481, 59.1503, 27.4443 ], [ -0.300788, 61.1706, 26.842 ], [ 9.31408, 37.4007, 8.12289 ], [ 8.27769, 36.2367, 9.35781 ], [ 10.6521, 37.7744, 9.34717 ], [ -17.6444, 17.8511, 18.1408 ], [ -19.1887, 18.5095, 17.2696 ], [ -17.8476, 18.8859, 19.6905 ], [ 30.4512, 33.6821, 50.1858 ], [ 30.7443, 33.6289, 48.263 ], [ 30.5035, 31.9753, 50.8432 ], [ 14.8835, 33.3057, 18.328 ], [ 15.4463, 33.2785, 16.5219 ], [ 13.9638, 34.5654, 18.3473 ], [ -1.59946, -27.0014, 26.5301 ], [ -2.65937, -28.1287, 25.4186 ], [ 0.070109, -28.0832, 26.2444 ], [ 2.36431, 13.1544, 1.43063 ], [ 3.45938, 11.7807, 1.5901 ], [ 2.43124, 13.2662, -0.465832 ], [ 3.91489, 2.77054, 14.4289 ], [ 2.16254, 2.34173, 13.6748 ], [ 3.3339, 3.72486, 15.9207 ], [ -38.9506, 52.9187, -28.1623 ], [ -39.3769, 51.6494, -29.4147 ], [ -37.4233, 52.6958, -27.3753 ], [ 2.97031, 48.3296, -15.7892 ], [ 3.65103, 48.7258, -17.3921 ], [ 1.01009, 48.5633, -15.5979 ], [ -32.8655, 35.515, 4.87577 ], [ -33.0398, 36.0106, 2.93389 ], [ -32.0418, 33.9783, 4.56259 ], [ 23.7946, 34.4664, 12.5753 ], [ 25.2232, 34.6167, 13.5582 ], [ 23.4674, 35.3385, 11.0353 ], [ -11.0784, -20.2291, 10.0402 ], [ -11.4493, -20.2735, 8.26607 ], [ -10.1606, -21.9135, 10.3091 ], [ -46.8029, 5.15227, 19.2102 ], [ -47.9501, 6.46501, 18.9428 ], [ -45.4317, 6.20974, 20.0618 ], [ -18.9012, -15.7552, 33.9142 ], [ -18.3227, -17.8145, 33.8918 ], [ -19.9443, -15.6964, 32.422 ], [ 17.7069, 15.1301, 32.183 ], [ 19.2754, 14.9792, 32.7375 ], [ 17.3232, 14.0558, 30.7766 ], [ -21.495, -2.4647, 41.8719 ], [ -21.117, -1.45926, 43.3141 ], [ -21.6169, -0.897763, 40.612 ], [ 46.192, 3.92771, 32.4394 ], [ 46.1539, 4.66822, 34.4018 ], [ 46.3746, 2.1222, 32.65 ], [ -9.46451, -33.0342, -8.73343 ], [ -7.96527, -31.882, -8.82723 ], [ -9.42519, -34.3675, -10.0413 ], [ 56.6123, -20.2123, -13.7699 ], [ 58.1528, -20.1213, -13.0869 ], [ 55.7391, -20.0196, -12.2322 ], [ 16.154, -0.570166, 7.78484 ], [ 15.3453, 0.149116, 6.34686 ], [ 15.4476, -2.25216, 7.25098 ], [ -37.7955, -5.8681, 47.5851 ], [ -37.7232, -7.53293, 46.6581 ], [ -37.9775, -6.1445, 49.4304 ], [ 4.35108, -12.8821, -10.9631 ], [ 5.28014, -13.0836, -9.27829 ], [ 4.32312, -14.1783, -12.286 ], [ 18.9444, 19.3993, 15.408 ], [ 20.0726, 19.5365, 13.8833 ], [ 20.2854, 19.1376, 16.3694 ], [ 10.458, 18.2723, -10.314 ], [ 11.9013, 17.5451, -9.60129 ], [ 9.54423, 18.072, -8.55933 ], [ 26.6307, 53.641, 30.7719 ], [ 25.0134, 53.605, 31.5327 ], [ 27.1736, 52.2868, 31.5695 ], [ -4.33642, 7.33888, 4.08496 ], [ -3.62601, 6.2108, 5.40961 ], [ -4.41256, 6.36103, 2.46152 ], [ 15.7637, -26.376, 21.2721 ], [ 14.1752, -27.3415, 21.8523 ], [ 15.4097, -26.1949, 19.5493 ], [ -4.70607, 19.4568, 47.5499 ], [ -3.62808, 19.6368, 46.0621 ], [ -5.95851, 20.6037, 47.3477 ], [ 34.7215, 41.9849, 3.70813 ], [ 33.195, 43.0831, 3.66105 ], [ 34.4033, 40.2302, 3.55256 ], [ 23.0372, 19.078, -30.0556 ], [ 24.0056, 17.4677, -29.2631 ], [ 24.1917, 20.3958, -30.3407 ], [ -21.8545, 42.8975, 1.85799 ], [ -21.9907, 41.2482, 1.68331 ], [ -21.1875, 42.7715, 3.56964 ], [ 6.66187, -28.0219, 30.3819 ], [ 7.10147, -28.6939, 31.787 ], [ 8.09713, -26.8877, 30.347 ], [ 4.84096, 29.0415, 2.08093 ], [ 4.54568, 27.9038, 0.557612 ], [ 3.39621, 28.7276, 3.05662 ], [ -10.4439, -11.5733, 11.4686 ], [ -10.0425, -13.2212, 11.737 ], [ -9.03516, -10.946, 10.1322 ], [ -3.72445, 6.22399, 13.2408 ], [ -2.39445, 7.31157, 13.3192 ], [ -3.95563, 5.48242, 14.8191 ], [ 24.1485, -10.1435, -2.8877 ], [ 24.4748, -10.9297, -4.61912 ], [ 22.5838, -10.3954, -1.87496 ], [ 23.6195, 10.0979, 43.0557 ], [ 21.6239, 9.74545, 43.714 ], [ 22.7735, 10.0938, 41.4593 ], [ 14.7314, 27.3982, 48.0219 ], [ 16.3606, 27.9762, 47.7963 ], [ 14.5948, 25.5002, 47.2304 ], [ -11.6958, 13.6301, 19.3402 ], [ -10.3044, 14.9677, 18.5753 ], [ -10.5443, 12.8025, 20.9809 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6785225571889286379091050838032379847211354059627356422885674144192799929583276966301302874454157523068416649609117666819767664423009231985444689364113829
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.123091, 0.0506393, -0.0531977 ], [ -0.00552878, -0.00687969, 0.0280053 ], [ -0.117473, -0.0443579, 0.0333608 ], [ 0.066292, -0.0593505, 0.0298879 ], [ -0.0713021, 0.058445, -0.00802497 ], [ 0.00677243, 0.00205026, -0.0196961 ], [ -0.0139684, -0.0153835, -0.0247819 ], [ 0.0100559, 0.00920293, 0.0141688 ], [ 0.00309237, 0.00537738, 0.0109585 ], [ -0.0181431, -0.0887125, 0.0228311 ], [ 0.0160839, 0.06318, -0.00842318 ], [ 0.00569137, 0.0176079, -0.00921359 ], [ -0.117843, -0.283403, 0.204186 ], [ 0.107966, 0.288036, -0.207848 ], [ 0.00847035, 0.00819692, 0.0116434 ], [ 0.00274721, 0.00553536, -0.00201203 ], [ 0.019452, -0.0005284, 0.0128836 ], [ -0.0251273, -0.0128302, -0.0118014 ], [ -0.0299036, -0.0288778, 0.0621815 ], [ 0.0123111, 0.00074598, -0.053159 ], [ 0.0173887, 0.0278568, -0.00744862 ], [ -0.0143286, 0.0372243, 0.00789001 ], [ -0.00109194, -0.0210227, -0.00403266 ], [ 0.009006, -0.0123642, -0.00285913 ], [ -0.0389855, -0.0556086, -0.0107107 ], [ 0.0535235, 0.00496217, 0.0104998 ], [ -0.0140557, 0.0507462, 0.00742949 ], [ 0.107247, 0.0296474, -0.0737363 ], [ -0.0237713, 0.0283066, 0.022044 ], [ -0.0760945, -0.0610178, 0.060524 ], [ -0.0155342, -0.017911, -0.0222109 ], [ 0.0312561, 0.00416361, 0.00075389 ], [ -0.0179843, 0.0125138, 0.0203537 ], [ -0.00777673, -0.00506414, 0.0169349 ], [ -0.041415, 0.0108847, 0.038805 ], [ 0.0387555, -0.0217126, -0.0427283 ], [ 0.0471792, -0.0163713, 0.0287694 ], [ -0.0508224, 0.0300474, -0.0307698 ], [ -0.00161376, -0.00927048, -0.00459304 ], [ 0.0237859, 0.0935621, -0.0604981 ], [ -0.0454397, -0.0496045, 0.0358881 ], [ 0.025563, -0.0282871, 0.0323261 ], [ 0.0359022, 0.0117847, 0.0190838 ], [ -0.0406774, -0.0355111, -0.00851597 ], [ 0.00299756, 0.0159989, -0.00996633 ], [ 0.0357077, -0.0383736, -0.0788024 ], [ -0.0196744, 0.0364507, 0.0737167 ], [ -0.0168149, 0.00320238, -0.00230104 ], [ 0.0265991, -0.0210901, 0.00319345 ], [ -0.0221789, 0.00429074, -0.0108767 ], [ -0.00388416, 0.0111908, -0.00774681 ], [ -0.0175582, -0.0327506, -0.0302766 ], [ 0.00467946, 0.00388176, 0.0105901 ], [ 0.0252836, 0.0358477, 0.0195267 ], [ 0.0664615, -0.00468705, -0.0103387 ], [ -0.0230774, -0.00291699, -0.0222752 ], [ -0.0496799, 0.00891748, 0.0258465 ], [ 0.0278877, -0.0431683, -0.042759 ], [ -0.012422, 0.0290814, 0.055317 ], [ -0.010007, 0.0118057, -0.0119062 ], [ 0.0172632, 0.0210669, 0.0635682 ], [ 0.0193063, -0.0212911, -0.0011907 ], [ -0.0366005, -0.00490023, -0.0670773 ], [ 0.0109874, -0.0889364, -0.027875 ], [ 0.020496, 0.05573, 0.0505106 ], [ -0.03816, 0.0300301, -0.0263571 ], [ -0.0291245, 0.0702456, 0.00195636 ], [ 0.0172129, -0.0870029, 0.00318344 ], [ 0.019356, 0.0191276, -0.00552322 ], [ -0.0462571, 0.0652365, -0.0195775 ], [ 0.00523026, -0.0441385, 0.0311597 ], [ 0.0372141, -0.0211155, -0.0121916 ], [ -0.0551899, -0.0447534, 0.0166051 ], [ 0.027149, 0.0468487, 0.00301557 ], [ 0.00815847, -0.00695338, -0.00572996 ], [ -0.0241265, -0.0350549, 0.0625522 ], [ 0.0217858, 0.0306497, -0.0497451 ], [ 0.00416828, 0.00053464, -0.0147133 ], [ -0.038695, 0.0260115, 0.00661227 ], [ 0.0269683, -0.0101743, 0.00426108 ], [ 0.00911777, -0.0142606, -0.0183956 ], [ 0.0164862, 0.0265838, -0.0507564 ], [ -0.00764853, -0.0144748, 0.0465881 ], [ -0.00833143, -0.00962706, -0.00916769 ], [ 0.151501, -0.177258, -0.0367458 ], [ -0.0098419, -0.008097, 0.0245694 ], [ -0.139674, 0.185311, 0.00843197 ], [ 0.045937, -0.0564964, -0.0257238 ], [ -0.00117271, 0.0223256, 0.0165702 ], [ -0.0451494, 0.0357379, 0.0192692 ], [ 0.00328893, 0.0241979, -0.050598 ], [ 0.0300925, -0.032427, 0.0202454 ], [ -0.0183659, 0.00812387, 0.0297833 ], [ -0.0576916, 0.00684429, 0.00443055 ], [ 0.0514359, -0.00265066, 0.00830991 ], [ 0.0113872, -0.00400479, -0.00497673 ], [ -0.0700916, 0.00183621, -0.0237426 ], [ 0.0193689, -0.00101711, -0.00204616 ], [ 0.0519049, -0.00922432, 0.0203438 ], [ -0.0623765, 0.00752121, 0.0334005 ], [ -0.0055518, -0.00481629, -0.0157844 ], [ 0.0677243, -0.00805624, -0.0178562 ], [ -0.0208768, 0.041392, -0.0789999 ], [ -0.00136971, -0.00555045, 0.06545 ], [ 0.0217406, -0.0314209, 0.0115226 ], [ -0.0566244, -0.0349249, 0.00663647 ], [ 0.0450028, 0.0252073, 0.00235784 ], [ 0.0151586, 0.0190502, -0.00839276 ], [ 0.0238861, -0.044507, 0.0167827 ], [ 0.00456402, 0.00148409, -0.00943039 ], [ -0.022451, 0.0460766, -0.00929257 ], [ 0.048019, 0.0117264, 0.024394 ], [ -0.0289367, 0.0241389, -0.0102128 ], [ -0.0168245, -0.0274774, -0.0228753 ], [ 0.0127581, -0.0768341, -0.0134509 ], [ -0.0113814, 0.0801282, 0.0103691 ], [ -0.00082979, 0.00318812, 0.00355577 ], [ -0.101816, 0.0230191, -0.0136419 ], [ 0.0999951, -0.0158946, 0.0293326 ], [ 0.00481481, -0.0150592, -0.00494447 ], [ -0.00766957, 0.0601766, -0.0467152 ], [ 0.00575832, -0.00173726, 0.0172519 ], [ 0.00216325, -0.0595341, 0.0295604 ], [ 0.00715148, 0.0382659, 0.0860848 ], [ -0.00550858, -0.0298696, -0.0773805 ], [ -0.00478552, -0.0052331, -0.00447127 ], [ 0.0183174, 0.0166277, -0.00343052 ], [ -0.0165454, -0.0168638, -0.00843721 ], [ 0.00082858, 0.0133232, 0.00433288 ], [ -0.0659653, -0.00201601, -0.0330478 ], [ 0.100167, 0.0047901, 0.0139856 ], [ -0.0369873, -0.00744718, 0.016123 ], [ -0.0175758, -0.033578, -0.0156273 ], [ 0.0008379, 0.0373309, -0.00795504 ], [ 0.0155861, -0.00410112, 0.0286522 ], [ -0.008536, -0.0205602, -0.0179489 ], [ 0.00397477, 0.0288479, 0.0249386 ], [ 0.00606526, -0.00949966, -0.0144392 ], [ -0.00298275, 0.00700635, 0.0389298 ], [ -0.010737, -0.00834112, -0.0536851 ], [ 0.0226983, -0.00474355, 0.0155262 ], [ -0.0428919, 0.0225259, -0.0926749 ], [ -0.0268005, -0.00591969, 0.00073734 ], [ 0.0771615, -0.0212206, 0.0895569 ], [ -0.0552411, 0.00678722, 0.0593678 ], [ 0.0558716, -0.0251016, -0.00935091 ], [ -0.00300923, 0.0175227, -0.0514346 ], [ -0.0185999, 0.0775224, -0.0459864 ], [ -0.0369051, 0.014786, -0.0006652 ], [ 0.0550778, -0.0904776, 0.0504919 ], [ 0.0111303, -0.0199079, -0.0114849 ], [ -0.012392, 0.0111374, -0.0173356 ], [ -0.00275839, 0.0109075, 0.0236564 ], [ -0.0568109, -0.0311547, 0.0648445 ], [ 0.0437347, 0.0169802, -0.00850436 ], [ 0.00724149, 0.00946394, -0.0444641 ], [ 0.0637369, -0.0397642, 0.00407036 ], [ -0.00223482, -0.00346922, -0.00021844 ], [ -0.057914, 0.0469855, -0.0114835 ], [ -0.00158003, 0.0419873, -0.00519853 ], [ 0.0149454, -0.0271698, 0.010022 ], [ -0.0158501, -0.0175904, -0.00205391 ], [ 0.00664264, -0.0758858, 0.0341523 ], [ -0.0345411, 0.0583696, -0.0234615 ], [ 0.0260252, 0.0150156, -0.00660714 ], [ 0.0224935, 0.0969051, 0.0384088 ], [ -0.0199076, -0.11568, -0.032908 ], [ 0.00078164, 0.0247041, -0.00568789 ], [ -0.0114827, 0.0703172, -0.134302 ], [ 0.0210781, -0.0818772, 0.147216 ], [ -0.0117403, 0.013113, -0.0176087 ], [ 0.0104854, -0.0327929, -0.0453161 ], [ 0.0146747, 0.0166289, 0.0234513 ], [ -0.0267724, 0.00678454, 0.0268502 ], [ 0.0314367, 0.0962136, -0.0576211 ], [ 0.02058, -0.0673515, 0.0111138 ], [ -0.0496865, -0.0219762, 0.0452501 ], [ -0.0515738, -0.0378449, -0.0330872 ], [ 0.0518218, 0.0543726, -0.003092 ], [ -0.00063486, -0.0285808, 0.0302654 ], [ 0.0200025, 0.0137153, -0.0217944 ], [ -0.0349401, -0.0005132, 0.0523536 ], [ 0.0161677, -0.0101408, -0.0339777 ], [ -0.10112, -0.0282947, 0.016435 ], [ 0.0798966, 0.0222832, 0.0146908 ], [ 0.0224983, 0.00885079, -0.0331009 ], [ -0.0665521, -0.0828247, -0.0146573 ], [ 0.0465315, 0.0115848, -0.00905707 ], [ 0.0229469, 0.0693867, 0.0256313 ], [ 0.0912646, 0.0180998, 0.0426554 ], [ -0.054723, -0.0519551, 0.0108738 ], [ -0.0625682, 0.0393248, -0.0461782 ] ]
null
[]
null
null
null
-1,103.38883
null
0.060359
0.371244
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:13:40
1884080940217304375549464957100728802136731562103362961044324392963550085965329775707598863931064066222541209460457188285904414758441782826268826714750239
PO_1884080940217304375549464
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
4966473863367695066009671813061329011188110584118392964335405124071339941760135261955263198138405528283221508749535937219701488300814987029936402456779098
CO_4966473863367695066009671
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.64848, 0, 0 ], [ -0.000001, 24.64848, 0 ], [ -0.000001, -0.000001, 24.64848 ] ]
[ [ 4.06594, 10.6177, 6.69375 ], [ 4.36655, 12.1554, 5.76057 ], [ 2.68762, 11.0563, 7.79009 ], [ 20.1415, 2.76328, 17.4397 ], [ 20.0004, 2.07328, 15.7595 ], [ 18.8012, 3.98177, 17.511 ], [ 9.45955, 19.2618, 8.22053 ], [ 8.87718, 19.4362, 9.92287 ], [ 10.8474, 18.1119, 8.40215 ], [ 16.3963, 22.2447, 10.2442 ], [ 16.6989, 20.4732, 10.1287 ], [ 17.8206, 22.9281, 11.1483 ], [ 6.53706, 15.5711, 23.8261 ], [ 6.09411, 14.7541, 22.2917 ], [ 6.81878, 14.3166, 0.479652 ], [ 22.6589, 11.6106, 17.9287 ], [ 23.2426, 12.7756, 16.6683 ], [ 21.1871, 12.4108, 18.6371 ], [ 5.79107, 5.83334, 17.0272 ], [ 4.29282, 5.1872, 17.8017 ], [ 6.47639, 4.3708, 16.2223 ], [ 4.17952, 15.3658, 12.2425 ], [ 4.43834, 13.776, 13.077 ], [ 2.95063, 14.8659, 10.9794 ], [ 11.1096, 18.098, 22.7463 ], [ 10.5309, 19.7377, 23.2492 ], [ 9.5403, 17.1529, 22.6795 ], [ 1.58911, 19.9428, 3.62149 ], [ 1.62732, 21.6471, 4.21585 ], [ 1.58869, 18.7014, 4.89502 ], [ 20.4493, 16.4458, 12.2293 ], [ 21.4196, 17.2373, 13.5376 ], [ 18.6986, 16.6988, 12.7139 ], [ 9.37575, 0.062391, 5.07846 ], [ 9.25467, 23.1481, 5.98994 ], [ 8.98831, -0.322303, 3.34299 ], [ 23.1031, 18.9318, 0.838033 ], [ 22.9567, 17.3205, 0.006621 ], [ 24.4043, 19.4537, 2.32327 ], [ 22.5737, 8.18097, 10.5838 ], [ 21.0723, 7.92364, 11.5989 ], [ 22.0145, 8.24144, 8.85581 ], [ 1.95483, 19.4858, 20.5017 ], [ 2.97539, 17.9791, 20.4599 ], [ 2.64077, 20.5751, 19.2111 ], [ 10.9037, 10.9952, 6.8981 ], [ 11.8507, 9.47648, 6.69117 ], [ 10.0622, 10.8204, 8.52735 ], [ 21.8408, 1.76959, 0.04103 ], [ 21.912, 1.77171, 1.78897 ], [ 23.4213, 0.918575, -0.561347 ], [ 14.8672, 1.58452, 20.5884 ], [ 16.0384, 0.18438, 20.4485 ], [ 13.2425, 0.990239, 20.0506 ], [ 23.1935, 2.59672, 9.48157 ], [ 23.0091, 4.08374, 10.5104 ], [ 21.7426, 2.35513, 8.43877 ], [ 12.9782, 10.0529, 0.630969 ], [ 13.784, 9.27234, 2.04852 ], [ 13.337, 9.02232, 23.801 ], [ 5.343, 8.9935, 21.766 ], [ 6.25842, 8.8084, 23.3149 ], [ 6.41225, 8.1789, 20.5374 ], [ 4.34151, 14.1982, 19.2288 ], [ 5.73921, 14.0598, 18.0604 ], [ 3.90713, 12.5043, 19.7395 ], [ 22.2024, 19.957, 16.7678 ], [ 21.4816, 20.4673, 18.3775 ], [ 23.6883, 19.0729, 17.3154 ], [ 21.5302, 6.51609, 21.9238 ], [ 21.6909, 6.40305, 20.1212 ], [ 21.5359, 4.79645, 22.5517 ], [ 15.3631, 15.8989, 13.6955 ], [ 13.9518, 15.6201, 12.6002 ], [ 15.3924, 14.4598, 14.8159 ], [ 5.7638, 16.2302, 4.92029 ], [ 5.50033, 17.4529, 3.60725 ], [ 7.22263, 16.7369, 5.87358 ], [ 8.69203, 14.5948, 15.8441 ], [ 8.12204, 16.0566, 14.9627 ], [ 10.2758, 14.8287, 16.7456 ], [ 8.18291, 1.79974, 24.7069 ], [ 6.51608, 2.46775, 25.0397 ], [ 9.28275, 2.98501, 25.5242 ], [ 3.53143, 2.53712, 2.98172 ], [ 4.52733, 3.58021, 4.13258 ], [ 2.00193, 3.48909, 2.80257 ], [ 13.788, 23.169, 15.02 ], [ 14.5902, 22.2949, 16.4024 ], [ 14.5874, 22.61, 13.4716 ], [ 1.31782, 3.09398, 18.0636 ], [ 0.441666, 3.27151, 19.6168 ], [ 24.6538, 3.21077, 16.837 ], [ 3.17472, 24.1288, 7.81686 ], [ 4.29641, 0.456562, 6.78341 ], [ 2.20856, 0.709311, 8.75793 ], [ 9.01058, 23.0184, 20.0722 ], [ 7.36073, 22.3569, 19.7101 ], [ 8.73363, 24.804, 20.0359 ], [ 23.8405, 6.89739, 3.60886 ], [ 22.5386, 6.59397, 2.41891 ], [ 0.103294, 8.24666, 2.83763 ], [ 20.4798, 20.46, 21.9881 ], [ 21.6867, 20.0753, 23.5955 ], [ 20.5449, 22.2208, 22.2673 ], [ 13.4882, 15.5454, 8.0631 ], [ 12.7877, 13.9778, 7.38694 ], [ 15.2505, 15.6529, 7.62425 ], [ 22.395, 18.5199, 7.11894 ], [ 22.0425, 19.0877, 5.43281 ], [ 23.1116, 19.9869, 7.89413 ], [ 13.8484, 7.46295, 13.7134 ], [ 14.555, 6.60489, 12.276 ], [ 12.0889, 7.7586, 13.3512 ], [ 9.29388, 10.204, 11.8029 ], [ 7.5851, 10.3127, 12.403 ], [ 10.1956, 11.1464, 13.0481 ], [ 15.5523, 20.5953, 19.6318 ], [ 14.1969, 19.7958, 20.5181 ], [ 16.9561, 20.352, 20.7711 ], [ 13.2223, 20.9731, 2.82897 ], [ 14.1166, 19.421, 2.52618 ], [ 12.5144, 20.9236, 4.4955 ], [ 17.9037, 14.9873, 19.9271 ], [ 18.0798, 16.6084, 19.1288 ], [ 17.3801, 15.3238, 21.6406 ], [ 23.1009, 11.6945, 24.34 ], [ 24.6131, 12.0343, 23.4097 ], [ 22.2835, 10.4774, 23.2831 ], [ 13.798, 12.5149, 17.6983 ], [ 14.1832, 10.8032, 18.1344 ], [ 15.1093, 13.4256, 18.6036 ], [ 7.74509, 10.374, 2.32899 ], [ 9.45623, 10.1799, 1.73131 ], [ 8.06931, 10.9679, 4.01849 ], [ 19.0987, 8.04204, 14.685 ], [ 19.9697, 9.58833, 15.112 ], [ 17.3244, 8.31049, 14.9303 ], [ 15.0678, 7.26632, 20.95 ], [ 16.8305, 7.57582, 21.2617 ], [ 14.8716, 5.47164, 20.6904 ], [ 19.5981, 10.4041, 5.93372 ], [ 20.6803, 9.99238, 4.54177 ], [ 19.0667, 12.1008, 5.54589 ], [ 11.4343, 3.16589, 8.83354 ], [ 10.5155, 2.75193, 10.3523 ], [ 10.8595, 2.07974, 7.48125 ], [ 15.1932, 15.6088, 0.314827 ], [ 13.6697, 16.2796, 24.1921 ], [ 14.7262, 13.8904, 0.694007 ], [ 19.8559, 24.4692, 5.95329 ], [ 18.924, 24.8978, 4.44834 ], [ 18.6561, 23.485, 6.90709 ], [ 10.4462, 2.75783, 14.4628 ], [ 11.7975, 3.85179, 14.9688 ], [ 11.292, 1.15098, 14.5438 ], [ 2.09944, 20.401, 12.3889 ], [ 3.26645, 21.1019, 11.1937 ], [ 2.6863, 18.675, 12.5292 ], [ 16.4717, 4.07497, 10.6044 ], [ 14.8499, 3.34079, 10.2419 ], [ 17.1094, 3.14959, 12.0272 ], [ 5.89733, 5.40684, 6.82256 ], [ 7.56353, 4.99233, 7.45586 ], [ 5.66027, 7.18303, 6.62176 ], [ 20.8379, 23.6229, 12.9576 ], [ 21.9817, 23.8674, 11.5608 ], [ 21.651, 22.4046, 14.0556 ], [ 14.8539, 7.54802, 4.9784 ], [ 15.1146, 5.80246, 4.55148 ], [ 16.3498, 8.09789, 5.8735 ], [ 9.14397, 19.9636, 14.4173 ], [ 8.22487, 21.1743, 15.4039 ], [ 10.8391, 20.5908, 14.653 ], [ 18.2366, 15.7329, 4.50003 ], [ 19.9678, 16.1141, 4.11965 ], [ 17.3468, 16.3354, 3.02351 ], [ 0.048436, 13.3469, 9.38808 ], [ 23.2747, 14.4275, 9.03951 ], [ 24.0392, 11.9255, 10.3208 ], [ 4.28548, 23.0236, 17.184 ], [ 3.68626, 22.3555, 15.6011 ], [ 3.39059, 24.5989, 17.4632 ], [ 15.3687, 1.72563, 2.34083 ], [ 15.4628, 0.672178, 0.86632 ], [ 14.0027, 0.963155, 3.2521 ], [ 1.41961, 24.0772, 23.1129 ], [ 1.29117, 22.3657, 22.4782 ], [ 3.08184, -0.4173, 23.8449 ], [ 3.78431, 9.43109, 13.0743 ], [ 3.62844, 8.36557, 14.5268 ], [ 3.97019, 8.24208, 11.7073 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
13063682753492240788489942079396870435676478372514519055356363279511249375415274235805054624956078439251827391009413266390263145548659439823192998180402418
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.00241195, 0.00047931, -0.00223289 ], [ 0.00100395, -0.00263684, 0.00217252 ], [ -0.00233828, 0.00238777, -0.0010484 ], [ 0.00010828, -0.00020043, -0.00342727 ], [ 0.00409032, -0.00439752, 0.00171881 ], [ 0.00094605, 0.00147518, 0.0005013 ], [ -0.0028035, 0.00474803, -0.00350291 ], [ -0.00538945, 0.00397678, 0.00614405 ], [ 0.0118865, -0.00745088, -0.00488087 ], [ -0.0086587, 0.00633395, -0.00356386 ], [ 0.0037189, -0.00685288, 0.000637 ], [ 0.0103377, -0.0029927, 0.00527865 ], [ 0.0107862, 0.0129244, 0.0196142 ], [ -0.00954603, -0.0115678, -0.0120552 ], [ -0.00130035, -0.00133499, -0.00742175 ], [ -0.00423223, -0.00005235, -0.00236975 ], [ 0.00200239, -0.00014533, 0.00075641 ], [ 0.00046564, 0.00351308, 0.0022522 ], [ 0.00219935, 0.00366613, -0.00015472 ], [ -0.0105807, -0.00253038, 0.0043273 ], [ 0.0102253, -0.00158063, -0.00511078 ], [ -0.00127233, -0.00338339, -0.00315589 ], [ 0.00196925, 0.00105318, 0.00460547 ], [ -0.00335944, 0.00129198, -0.0021754 ], [ 0.00114089, 0.00047304, -0.00473989 ], [ 0.0043681, 0.00567254, 0.00167479 ], [ -0.00065926, -0.0061155, 0.00432834 ], [ 0.0280191, 0.0176737, -0.00807787 ], [ 0.00470901, 0.00497955, 0.0169436 ], [ 0.00545217, -0.00681993, 0.0284811 ], [ -0.00264749, -0.00118105, 0.00289617 ], [ -0.00163877, 0.00390476, -0.0000373 ], [ 0.00352105, -0.00610521, -0.00048787 ], [ 0.00042563, -0.00452916, 0.00362945 ], [ -0.00192837, -0.00470518, 0.0019963 ], [ -0.00122141, 0.00353812, -0.00250752 ], [ -0.0324866, -0.00314792, -0.00641414 ], [ 0.0149253, -0.0007731, 0.014955 ], [ -0.00531945, -0.0178876, -0.0344892 ], [ 0.00077641, -0.00341424, 0.0007919 ], [ -0.00065425, 0.00345502, -0.0015288 ], [ -0.00227859, 0.00211078, 0.00079603 ], [ -0.00198809, -0.00291452, -0.00213021 ], [ -0.00162267, -0.00106335, 0.00224749 ], [ 0.00552034, 0.00227396, -0.00210475 ], [ -0.00888432, 0.0104864, 0.00302724 ], [ 0.00766932, -0.00813322, -0.00373048 ], [ 0.0024413, -0.00041613, -0.00122657 ], [ 0.00962162, -0.00689206, -0.0465502 ], [ 0.0033969, -0.00051937, 0.0361694 ], [ -0.0139312, 0.00742692, 0.011443 ], [ 0.00481227, 0.00550017, 0.00253377 ], [ -0.0116862, 0.00571234, -0.00422777 ], [ 0.00440524, -0.00731732, -0.00004459 ], [ 0.0147555, -0.010588, 0.0101058 ], [ -0.0042561, 0.00288105, -0.00879847 ], [ -0.00704144, 0.00400557, -0.00533847 ], [ -0.00710675, 0.0080421, -0.0142276 ], [ 0.00651544, -0.00889319, 0.00905386 ], [ 0.0028608, 0.00234992, 0.00603837 ], [ 0.00318994, -0.00296912, -0.0047931 ], [ -0.00219259, 0.0054303, 0.0080348 ], [ -0.00500702, 0.00019868, -0.00287197 ], [ -0.00318617, -0.00062776, 0.003005 ], [ 0.00329869, -0.00143138, -0.00232554 ], [ 0.00326799, 0.0003257, -0.00221273 ], [ -0.0018575, 0.00041146, 0.00172446 ], [ -0.00040105, -0.00318268, 0.00040382 ], [ 0.00333899, 0.00188314, -0.00031077 ], [ -0.00404025, 0.00181278, -0.00183524 ], [ 0.00044761, 0.00051515, 0.00038389 ], [ -0.00166897, 0.00061299, 0.0030775 ], [ 0.00236762, 0.00268111, 0.00315636 ], [ 0.00030835, -0.00135944, -0.00561601 ], [ -0.00494583, 0.00082234, -0.00156873 ], [ -0.00626747, -0.00568129, -0.00204225 ], [ 0.00574852, -0.00155311, 0.00045176 ], [ -0.00101108, 0.00660855, 0.00121281 ], [ 0.00023526, -0.0254995, 0.0102379 ], [ 0.0115474, 0.014697, -0.00010404 ], [ -0.0115543, 0.0062766, -0.0105535 ], [ 0.00034638, 0.00240719, -0.00048132 ], [ -0.00054772, -0.00205147, 0.00400947 ], [ 0.00140339, 0.00177067, -0.00213888 ], [ 0.00665392, 0.00282666, -0.00338369 ], [ -0.00188352, -0.000385, 0.00127614 ], [ -0.00413849, 0.00262039, 0.00084481 ], [ -0.00305023, -0.00158393, -0.00453184 ], [ 0.00156481, -0.00083518, 0.00191713 ], [ 0.00130039, 0.00092803, 0.00061874 ], [ 0.00958984, -0.00079784, -0.00507465 ], [ -0.00289498, -0.00281841, 0.0128689 ], [ -0.00743964, 0.00066547, -0.00642376 ], [ -0.00042854, -0.00625334, 0.0052335 ], [ -0.00145369, 0.00135666, -0.00074208 ], [ -0.00326862, -0.0004595, -0.00640339 ], [ 0.00184352, -0.00193221, 0.00080806 ], [ 0.00020004, -0.00039477, -0.00260021 ], [ -0.00059721, 0.00226218, 0.00410583 ], [ 0.00155926, -0.00413716, 0.00636917 ], [ -0.0096154, -0.0057167, -0.0100554 ], [ 0.00740405, 0.00792834, -0.00086543 ], [ 0.0116603, -0.00202044, 0.0190797 ], [ -0.0174534, -0.00943932, -0.0231208 ], [ -0.0076829, 0.0249668, -0.00621825 ], [ -0.003326, 0.00283764, 0.00305053 ], [ 0.00473025, 0.00098466, 0.00186881 ], [ -0.00360573, -0.00386734, -0.00346406 ], [ 0.00341291, 0.00135383, -0.00551309 ], [ -0.00520161, 0.00161823, 0.00150045 ], [ -0.00007849, 0.00067905, 0.00727983 ], [ -0.00746566, 0.00035985, 0.0110299 ], [ 0.00338882, -0.00257597, -0.005754 ], [ 0.00347418, 0.00152357, -0.00397853 ], [ 0.00207586, -0.00307941, 0.001664 ], [ -0.00816612, -0.00303173, -0.00048379 ], [ 0.00384628, 0.0099255, 0.00329067 ], [ 0.00431833, -0.00117283, 0.00372664 ], [ -0.0132607, -0.00253895, -0.00187963 ], [ 0.0105813, 0.00280309, -0.00131164 ], [ 0.00017721, 0.00547911, -0.00522179 ], [ -0.00520823, 0.00069238, 0.00574606 ], [ 0.00415089, -0.0068992, -0.00037758 ], [ 0.00211303, -0.00256163, -0.00248097 ], [ 0.00047716, 0.00063038, 0.00128364 ], [ 0.00023455, 0.00143346, 0.00317531 ], [ 0.00194503, 0.00384761, 0.00273347 ], [ 0.0038076, 0.00212936, 0.00049598 ], [ -0.00396786, -0.00698555, -0.00160435 ], [ 0.00615729, 0.00324062, 0.00008767 ], [ -0.00579231, -0.00861082, -0.00127424 ], [ -0.00086929, 0.00443091, 0.00158088 ], [ 0.00250662, 0.00392903, -0.00096221 ], [ 0.00459473, -0.00007216, -0.00591909 ], [ -0.00250266, -0.00294349, 0.00235278 ], [ 0.0099735, 0.00131318, 0.00152012 ], [ -0.00371195, -0.00492196, 0.00422525 ], [ -0.00573574, 0.00405916, -0.00390847 ], [ -0.00113022, 0.00601031, -0.0021949 ], [ 0.00045631, -0.00640184, 0.00119526 ], [ 0.00500365, -0.00158695, 0.00264871 ], [ 0.00003514, -0.00116051, -0.00247982 ], [ 0.00384586, -0.00321084, 0.00095473 ], [ -0.00399915, 0.00358396, 0.00229473 ], [ 0.00026035, 0.00366952, 0.00350079 ], [ 0.00033296, -0.00089348, -0.00091666 ], [ -0.00004675, -0.00072899, 0.00248292 ], [ -0.00066544, -0.00134662, -0.00488613 ], [ -0.00345738, 0.00735426, -0.00115229 ], [ 0.00032951, -0.00526786, 0.00115375 ], [ -0.00153639, -0.00337597, -0.00363437 ], [ -0.00287739, 0.00230302, 0.00252338 ], [ -0.0000818, 0.00207894, 0.00202227 ], [ 0.00080023, -0.00105391, -0.00077028 ], [ -0.0001843, 0.00997925, -0.0003853 ], [ -0.00050193, -0.00951953, 0.00275358 ], [ 0.00480071, 0.00206283, 0.00375047 ], [ -0.00163874, 0.00562612, -0.00584002 ], [ -0.00086121, -0.00351552, 0.00414907 ], [ 0.0043805, 0.00124231, 0.00500713 ], [ -0.00579812, -0.00485034, -0.00909219 ], [ 0.00054081, 0.00044475, -0.00276638 ], [ 0.00331189, -0.0241732, 0.00277444 ], [ -0.0065435, 0.0118498, -0.00484284 ], [ 0.00346041, 0.014199, 0.00075073 ], [ 0.00016617, 0.00123739, -0.0018498 ], [ 0.00123853, 0.00655641, 0.00438989 ], [ -0.00249371, -0.00382307, 0.00196515 ], [ -0.00028754, -0.00033851, 0.00100888 ], [ 0.00053909, -0.00015463, 0.00133044 ], [ 0.00113358, 0.00096168, -0.0043265 ], [ 0.00148492, 0.00478402, -0.00205568 ], [ -0.00607476, -0.00068613, 0.00093637 ], [ 0.00385586, -0.00193271, -0.00192507 ], [ 0.0050234, 0.00289432, -0.00056634 ], [ -0.0009148, -0.00087019, 0.00375968 ], [ -0.00452423, -0.007807, -0.00109045 ], [ 0.00265159, -0.00088481, -0.00041003 ], [ 0.0008807, 0.00080735, 0.00282828 ], [ -0.00381096, -0.00038636, 0.0002179 ], [ -0.00277333, 0.00174844, 0.00088855 ], [ -0.00467009, -0.00085088, -0.00545413 ], [ -0.0009502, -0.00314106, -0.0002637 ], [ 0.00087708, -0.00046954, 0.00193555 ], [ 0.00096719, 0.00447165, -0.00296001 ], [ -0.00133634, -0.00271572, 0.0039937 ], [ 0.00563529, 0.00140722, 0.00035907 ], [ 0.0026571, -0.00443368, 0.00115668 ], [ -0.00823955, 0.00017844, 0.00010097 ], [ 0.00363886, 0.00148171, -0.0101021 ], [ 0.00465024, -0.00171763, 0.00653374 ], [ -0.00365429, 0.00429012, 0.0000641 ] ]
null
[]
null
null
null
-1,103.89219
null
0.008364
0.048031
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:16:50
11101414442783277981891439476468039579160248546946479645137308350303674844050870026846845398691804219607283132588032777389718684066616467057422341595591466
PO_1110141444278327798189143
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
5011889806465062527478372404938418472229662161768656696528621260377936299016643635811797418305489446391482533574220738828248830715192433414765589125192557
CO_5011889806465062527478372
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.57317, 0, 0 ], [ -0.000001, 24.57317, 0 ], [ -0.000001, -0.000001, 24.57317 ] ]
[ [ 22.4401, -4.99031, -29.4882 ], [ 21.3762, -4.45389, -30.7246 ], [ 23.1281, -6.62525, -30.5484 ], [ 47.578, 44.8848, 0.192798 ], [ 47.8118, 46.6082, 0.147847 ], [ 47.4875, 44.5301, -1.70461 ], [ 10.5248, 6.04591, 15.163 ], [ 12.0462, 6.15632, 16.3296 ], [ 10.766, 4.74702, 13.5407 ], [ -6.22549, -9.85092, -3.73596 ], [ -4.35077, -9.73194, -4.37212 ], [ -6.33004, -8.78995, -2.28346 ], [ 5.38134, 32.9721, 19.9213 ], [ 6.05891, 34.3796, 20.8199 ], [ 5.81487, 32.8385, 17.9331 ], [ -5.16662, 9.12403, 6.85063 ], [ -5.6684, 8.18189, 8.33049 ], [ -6.43002, 8.74912, 5.676 ], [ 45.983, 26.8631, 11.9087 ], [ 48.072, 26.8572, 12.4484 ], [ 45.8165, 25.0584, 11.4613 ], [ -1.81788, -31.5469, 7.65441 ], [ -1.04329, -32.2438, 6.10963 ], [ -3.36091, -32.3266, 7.92684 ], [ 31.0478, -33.2797, 19.1311 ], [ 29.4956, -33.0082, 18.0582 ], [ 30.6771, -34.44, 20.4066 ], [ 9.16037, -28.1761, -24.7939 ], [ 10.8061, -27.4839, -25.3331 ], [ 9.70004, -29.4246, -23.5754 ], [ -9.69675, 2.05091, 8.08179 ], [ -9.93496, 2.6392, 6.33861 ], [ -11.4012, 2.13854, 8.71706 ], [ -10.7828, 27.1838, 51.822 ], [ -12.5432, 27.3252, 51.6796 ], [ -10.4959, 26.7878, 50.0852 ], [ 16.2342, -31.0803, -14.2761 ], [ 16.7601, -32.4051, -15.5454 ], [ 16.743, -31.716, -12.4621 ], [ 29.8453, 14.163, 36.7482 ], [ 28.4242, 14.858, 37.8024 ], [ 28.8255, 13.109, 35.7535 ], [ -0.611747, 0.504956, 2.42443 ], [ -1.09742, -0.705247, 3.79966 ], [ 1.10564, 0.766383, 1.94491 ], [ -30.8264, 23.0446, 34.1882 ], [ -32.2998, 24.2904, 33.5688 ], [ -31.0488, 21.0766, 34.6593 ], [ -34.1055, 12.0111, 23.7441 ], [ -35.3835, 12.2603, 22.4559 ], [ -32.5196, 12.4602, 22.7907 ], [ -19.2767, 64.1409, -21.3117 ], [ -19.1009, 63.3335, -19.7394 ], [ -19.2789, 63.0824, -22.7192 ], [ 68.2524, 20.619, 40.3821 ], [ 66.9721, 21.9864, 40.6932 ], [ 67.3484, 19.0214, 40.8786 ], [ 57.7173, -21.3725, 3.66549 ], [ 56.4894, -21.6594, 5.41122 ], [ 56.6314, -22.9252, 2.80839 ], [ 31.0311, 19.1676, -14.4601 ], [ 32.714, 19.5068, -15.2504 ], [ 30.9262, 17.2846, -14.8043 ], [ -17.5907, 9.04688, 63.5299 ], [ -17.7369, 10.7487, 62.7296 ], [ -15.8832, 8.20061, 63.9574 ], [ 5.06934, 0.231095, 0.550197 ], [ 4.52674, 1.40621, -1.10545 ], [ 6.31289, -0.895926, 0.3331 ], [ 44.7341, 4.06493, 26.269 ], [ 44.2647, 5.71272, 27.1586 ], [ 46.5505, 3.27825, 26.8905 ], [ -0.44987, 60.7029, 30.3491 ], [ -2.13127, 59.9646, 30.7905 ], [ -0.125942, 62.1741, 29.5108 ], [ 10.5977, 37.5982, 10.5908 ], [ 9.65883, 37.7153, 8.97921 ], [ 12.1844, 36.776, 9.89364 ], [ -17.8114, 21.159, 19.7853 ], [ -18.3387, 19.4846, 19.5721 ], [ -17.0227, 21.3319, 21.5576 ], [ 32.2152, 33.0549, 51.6728 ], [ 32.9309, 31.4947, 51.9647 ], [ 30.6675, 32.9275, 50.8454 ], [ 12.0582, 35.8977, 19.263 ], [ 12.1432, 37.2218, 17.5822 ], [ 12.6468, 34.2078, 18.4984 ], [ 2.2071, -25.1903, 18.7181 ], [ 0.712264, -26.1525, 19.0453 ], [ 3.63956, -25.8734, 19.3662 ], [ 0.207172, 16.1054, 2.84741 ], [ 2.09418, 15.7417, 2.52678 ], [ -0.145273, 17.8828, 1.98891 ], [ 1.95538, 1.71956, 13.7802 ], [ 2.40283, 0.54823, 12.611 ], [ 2.67527, 0.747198, 15.3622 ], [ -34.2313, 55.4988, -30.8966 ], [ -32.9316, 55.7638, -31.8515 ], [ -33.8609, 54.3409, -29.6751 ], [ 6.39117, 51.4496, -15.896 ], [ 5.87436, 52.9397, -15.1533 ], [ 5.30703, 50.0036, -15.3214 ], [ -34.6988, 39.673, 3.85127 ], [ -34.9126, 38.6146, 2.43202 ], [ -36.5757, 40.3528, 4.1551 ], [ 19.6289, 36.0434, 14.9081 ], [ 17.8403, 36.0694, 14.1579 ], [ 19.1686, 34.1192, 15.0156 ], [ -17.6222, -12.612, 6.90382 ], [ -17.1448, -14.2669, 6.08878 ], [ -19.0224, -12.9303, 7.7615 ], [ -46.6026, 3.37505, 21.5031 ], [ -47.007, 1.89175, 20.571 ], [ -45.7244, 4.71898, 20.5226 ], [ -21.9081, -13.9943, 34.0641 ], [ -21.5121, -16.0016, 34.3595 ], [ -23.2494, -13.9033, 32.6259 ], [ 18.4708, 14.4815, 31.713 ], [ 18.9739, 12.5023, 32.1116 ], [ 16.8998, 14.7986, 30.6526 ], [ -21.4714, -1.44873, 34.3927 ], [ -20.5341, -2.83621, 34.4646 ], [ -23.0445, -1.73564, 33.2345 ], [ 42.5183, 5.56546, 35.2112 ], [ 41.2446, 4.50201, 34.2488 ], [ 44.196, 4.53144, 35.338 ], [ -8.484, -32.7295, -8.59837 ], [ -7.46866, -33.6517, -7.54542 ], [ -10.2561, -32.8335, -8.44666 ], [ 53.5577, -18.5271, -13.1118 ], [ 54.5829, -17.6509, -12.0888 ], [ 52.9914, -20.1314, -12.053 ], [ 10.4256, 1.71761, 11.7669 ], [ 10.2538, 0.460059, 13.1258 ], [ 8.73336, 1.34727, 10.7241 ], [ -34.7857, -2.72453, 47.3394 ], [ -35.0541, -3.30254, 45.4193 ], [ -33.7448, -4.10514, 48.2539 ], [ 11.1713, -9.51724, -8.69304 ], [ 9.46346, -9.40037, -7.87871 ], [ 10.686, -9.55754, -10.5102 ], [ 23.4471, 19.573, 12.9157 ], [ 21.9222, 19.6502, 13.8603 ], [ 22.681, 18.4539, 11.5817 ], [ 8.32045, 21.8208, -10.2021 ], [ 6.73566, 21.7686, -8.82212 ], [ 7.72434, 20.759, -11.8968 ], [ 23.2811, 47.2547, 31.714 ], [ 21.5472, 47.7163, 32.4238 ], [ 22.9084, 45.4562, 31.943 ], [ -7.47701, 8.6215, 2.32369 ], [ -8.29586, 9.57498, 1.15332 ], [ -8.06522, 7.06154, 2.24958 ], [ 13.9971, -25.6127, 18.015 ], [ 13.0878, -26.3872, 16.4492 ], [ 13.9589, -23.7751, 17.7842 ], [ 2.22808, 16.3133, 40.5261 ], [ 0.88316, 15.1325, 40.5182 ], [ 1.52548, 17.8918, 39.609 ], [ 42.3556, 42.9177, 0.519972 ], [ 43.9194, 44.3925, 1.16332 ], [ 41.6898, 42.0084, 2.04324 ], [ 22.4974, 13.7476, -30.826 ], [ 23.297, 12.4541, -29.464 ], [ 21.2793, 12.7357, -32.0699 ], [ -14.6269, 42.0687, 4.16856 ], [ -16.2523, 41.3199, 4.26961 ], [ -14.6598, 43.204, 5.68284 ], [ 11.6038, -28.8021, 33.0995 ], [ 13.3556, -29.5396, 33.3713 ], [ 11.9058, -26.9594, 32.8933 ], [ 3.32986, 34.9358, 0.848016 ], [ 1.96126, 34.8924, 2.27277 ], [ 2.71867, 35.0762, -0.981621 ], [ -9.26433, -14.6853, 12.9725 ], [ -10.4316, -15.3303, 14.0234 ], [ -8.30395, -16.1324, 12.2682 ], [ -4.86058, 5.70094, 15.9362 ], [ -3.60977, 5.51907, 17.5173 ], [ -4.55588, 4.38942, 14.8961 ], [ 24.5337, -14.7161, -3.61379 ], [ 23.1904, -16.0571, -3.1745 ], [ 25.9083, -15.4301, -4.87152 ], [ 22.258, 5.24617, 46.1881 ], [ 21.2986, 4.09009, 47.5073 ], [ 23.8843, 4.51695, 46.3341 ], [ 16.3012, 26.8645, 46.3539 ], [ 17.6887, 26.865, 47.6232 ], [ 15.6307, 25.2474, 46.7157 ], [ -16.5587, 11.9319, 23.4295 ], [ -15.165, 12.229, 22.1008 ], [ -15.8697, 10.961, 24.6046 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10395560651217294425217332898185962379208145597701225835075368673382461349855921639337981549946042416139472105067012753785453658870907368860245167447654141
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.0809941, -0.0893035, -0.00686622 ], [ -0.0547255, 0.0366264, -0.0437483 ], [ -0.0188923, 0.0547897, 0.0537455 ], [ -0.0140754, -0.0468191, -0.0445998 ], [ 0.0113547, 0.0524159, 0.013333 ], [ -0.00380323, -0.00558147, 0.0349786 ], [ 0.0385796, -0.0395512, -0.0354634 ], [ -0.0241686, -0.0153277, -0.0272005 ], [ -0.00537794, 0.0407056, 0.0647484 ], [ 0.0406422, -0.00257906, -0.0187906 ], [ -0.0437637, -0.0110414, 0.012323 ], [ 0.00084934, 0.0144946, 0.0075463 ], [ -0.0134994, -0.033575, -0.0735032 ], [ 0.0155965, 0.00727581, -0.00496569 ], [ -0.00430039, 0.0253251, 0.071301 ], [ 0.0235745, 0.0132526, 0.0313759 ], [ 0.00492146, -0.00765884, 0.00903785 ], [ -0.0202781, 0.0031154, -0.0340642 ], [ 0.100606, -0.0266743, 0.0207596 ], [ -0.0832152, 0.00507152, -0.0144876 ], [ -0.0127394, 0.021696, 0.00267295 ], [ 0.0453922, 0.0231898, -0.00833986 ], [ -0.00863223, 0.00246509, 0.00845891 ], [ -0.0381084, -0.0272521, -0.00656054 ], [ -0.0131848, 0.0275875, -0.0429316 ], [ 0.021233, -0.0149389, 0.0179006 ], [ -0.0093977, -0.0176323, 0.0197818 ], [ 0.0212929, 0.01319, -0.00118293 ], [ -0.00865907, -0.00480946, 0.00169809 ], [ -0.00993391, -0.00417668, 0.00263891 ], [ -0.0132402, 0.0132506, -0.017197 ], [ 0.00949026, -0.0113896, 0.00221504 ], [ -0.00117317, -0.00378294, 0.0131158 ], [ 0.0176943, 0.0002534, -0.00811656 ], [ -0.0388046, 0.00674773, 0.0199877 ], [ 0.0212092, -0.00207392, -0.00490548 ], [ 0.0251799, -0.0263875, 0.0341415 ], [ 0.00155643, 0.0118879, 0.0307804 ], [ -0.0222531, 0.0131905, -0.0578616 ], [ -0.0178392, 0.0318738, 0.0320469 ], [ 0.0351768, -0.00227265, -0.00587134 ], [ -0.0125957, -0.0308182, -0.0268361 ], [ -0.0363085, 0.00032625, -0.00032325 ], [ 0.0296892, 0.0201567, -0.0105262 ], [ 0.0124061, -0.0142247, 0.015007 ], [ -0.0128953, -0.0196653, -0.0022612 ], [ 0.036616, -0.0551012, 0.0203145 ], [ -0.0200823, 0.0729381, -0.0236284 ], [ 0.0201701, 0.0116711, -0.0122039 ], [ 0.00362536, -0.00872759, -0.00144906 ], [ -0.024155, -0.00305601, 0.011193 ], [ -0.0104828, 0.0638888, -0.00276431 ], [ 0.00589677, -0.0330605, 0.0113333 ], [ 0.00904561, -0.0351708, -0.015766 ], [ -0.0342734, 0.00283799, 0.0166894 ], [ 0.0256132, -0.02651, -0.00581575 ], [ 0.00085814, 0.0258546, -0.0124081 ], [ -0.0984562, -0.0806936, 0.0443455 ], [ 0.0573057, 0.0202049, -0.0534365 ], [ 0.0403489, 0.0642445, 0.0119879 ], [ 0.0355971, -0.0347228, -0.0310974 ], [ -0.0200834, 0.00213007, 0.0123826 ], [ -0.00791729, 0.0339406, 0.0236051 ], [ -0.00151858, 0.0089532, 0.00608972 ], [ 0.0176394, -0.0260326, 0.016768 ], [ -0.0214415, 0.0235792, -0.0180248 ], [ -0.0894751, 0.102757, -0.032194 ], [ 0.0286904, -0.0432741, 0.0610731 ], [ 0.0593579, -0.0572973, -0.0272078 ], [ 0.0444915, 0.00281465, 0.036864 ], [ 0.0279223, -0.0426138, -0.0250941 ], [ -0.0669165, 0.026297, -0.014711 ], [ -0.00827, -0.0849426, 0.0421053 ], [ 0.0179195, 0.0268417, -0.0228528 ], [ -0.0177959, 0.0532428, -0.0287382 ], [ 0.0390757, -0.0151348, -0.0433531 ], [ -0.00440816, -0.00225775, 0.0231827 ], [ -0.0317686, 0.0197301, 0.028108 ], [ 0.0108771, 0.0514096, 0.0355499 ], [ 0.00180804, -0.0316916, 0.00694299 ], [ -0.0184044, -0.018289, -0.0422296 ], [ 0.0273223, 0.0481487, 0.0222175 ], [ 0.0103893, -0.0476823, 0.00314182 ], [ -0.0343357, -0.0034114, -0.0156022 ], [ 0.0194381, 0.00189671, -0.0840342 ], [ -0.00981997, -0.045356, 0.0614037 ], [ -0.0139661, 0.0467077, 0.0310625 ], [ -0.0596753, 0.0411162, -0.0368388 ], [ 0.0027329, -0.0138332, 0.00154078 ], [ 0.059601, -0.0458314, 0.0291273 ], [ 0.030936, 0.0432292, -0.0293921 ], [ -0.0413303, 0.0140628, 0.0146375 ], [ 0.00814977, -0.0550693, 0.0224393 ], [ 0.01565, 0.0163405, 0.0944121 ], [ 0.015121, -0.0516758, -0.0649559 ], [ -0.033941, 0.0368286, -0.0342979 ], [ -0.134578, 0.0231673, 0.0303876 ], [ 0.116074, 0.0139094, -0.0752164 ], [ 0.0173134, -0.0405569, 0.0435691 ], [ 0.0195055, -0.0704545, -0.0241205 ], [ -0.0215153, 0.046372, 0.0263797 ], [ -0.00307774, 0.0199106, -0.014413 ], [ -0.0526014, 0.0313909, 0.0275324 ], [ 0.00622903, -0.0178658, -0.0207595 ], [ 0.0530166, -0.0122853, -0.00731454 ], [ -0.0633563, -0.0717211, -0.0197945 ], [ 0.0260417, 0.0317814, 0.0103547 ], [ 0.0479095, 0.0412771, 0.013028 ], [ 0.100458, -0.00913838, -0.0687978 ], [ -0.0112997, 0.0355976, 0.0057507 ], [ -0.09131, -0.0271116, 0.0618528 ], [ 0.0203654, 0.0393995, 0.0208402 ], [ 0.00148354, -0.00877003, -0.0282944 ], [ -0.0100511, -0.024187, 0.0130465 ], [ -0.0115358, -0.074254, -0.0211294 ], [ -0.0156044, 0.0727781, -0.00312093 ], [ 0.0300613, 0.00415106, 0.0295221 ], [ 0.00075762, -0.041749, 0.0111328 ], [ -0.0354405, 0.0693045, -0.0270974 ], [ 0.027086, -0.0302245, 0.00798631 ], [ -0.0831604, 0.0839056, -0.0283716 ], [ 0.0501425, -0.089026, 0.00224046 ], [ 0.0321342, 0.00823488, 0.0286189 ], [ 0.00576203, -0.0207689, -0.0208325 ], [ 0.0311637, 0.0142635, 0.0205666 ], [ -0.043748, 0.0151438, -0.00085796 ], [ 0.0152624, 0.0490911, -0.0562955 ], [ 0.0113733, -0.0382312, 0.0435088 ], [ -0.0207124, -0.0124102, 0.0142275 ], [ -0.0766895, -0.110234, -0.0323647 ], [ 0.058774, 0.0562008, 0.0616051 ], [ 0.00780894, 0.0530581, -0.0299164 ], [ -0.0444572, -0.0234175, -0.0138072 ], [ 0.00084669, 0.00802982, -0.0110186 ], [ 0.0493761, 0.0259987, 0.0233304 ], [ 0.00712617, -0.0479469, -0.0386169 ], [ 0.0141696, 0.0241764, 0.0724962 ], [ -0.0195371, 0.0271404, -0.0235034 ], [ -0.04362, 0.00289186, -0.0158004 ], [ 0.0259873, 0.00319471, -0.00274788 ], [ 0.0129566, -0.00750154, 0.0173751 ], [ -0.0181959, -0.0357507, -0.0317383 ], [ -0.0111343, 0.0191674, 0.022756 ], [ 0.0360515, 0.0198481, 0.0118456 ], [ -0.0801638, -0.0310927, -0.00553667 ], [ 0.0742686, -0.00148923, -0.0612662 ], [ 0.0125836, 0.033539, 0.0716883 ], [ -0.0491316, -0.0012177, 0.0142338 ], [ 0.0280379, 0.0101627, -0.0102343 ], [ 0.0165576, -0.0132171, -0.00841576 ], [ 0.0682884, 0.0431344, 0.0601907 ], [ -0.0358413, 0.0418814, -0.0485006 ], [ -0.044368, -0.093215, -0.0103295 ], [ -0.0245128, -0.0113454, -0.0645438 ], [ 0.0230719, 0.0282012, 0.0501304 ], [ -0.0005906, -0.0203707, 0.00179336 ], [ -0.00151761, 0.0584247, -0.0278698 ], [ -0.0190155, -0.0128792, 0.00850135 ], [ 0.0121265, -0.0422727, 0.0193654 ], [ 0.0480734, 0.0556293, 0.0468648 ], [ -0.0639833, -0.0761189, -0.0284548 ], [ 0.012025, 0.0183942, -0.0215858 ], [ -0.000342, -0.0424994, 0.00994934 ], [ -0.0237315, 0.0257895, -0.0471448 ], [ 0.0313718, 0.0201423, 0.0329072 ], [ 0.00913798, 0.0320785, 0.0318521 ], [ -0.0199275, -0.0171484, -0.0145089 ], [ 0.015655, -0.013467, -0.0246657 ], [ 0.0336125, 0.0212838, -0.00426473 ], [ -0.0338755, 0.0100063, 0.00379522 ], [ -0.00479239, -0.031059, 0.00378753 ], [ -0.039617, 0.00367527, 0.00781132 ], [ 0.0325171, 0.00188417, -0.0615988 ], [ -0.00749224, -0.0080525, 0.0571982 ], [ 0.0606849, 0.0133744, -0.0581845 ], [ -0.0554601, -0.0289656, 0.0440761 ], [ -0.0124367, 0.00812801, 0.00465234 ], [ 0.0305484, 0.0617969, 0.11043 ], [ -0.0480234, 0.00364403, -0.0568407 ], [ 0.0160157, -0.0608715, -0.0483094 ], [ 0.0153271, -0.0310987, -0.0291182 ], [ 0.0372692, 0.0194246, -0.0131631 ], [ -0.0470089, 0.0160893, 0.045289 ], [ -0.0505634, -0.0372185, 0.0316044 ], [ 0.0210709, 0.0523206, -0.0332471 ], [ 0.0278896, -0.00311092, -0.00272153 ], [ 0.0319798, 0.0152995, 0.0292364 ], [ -0.01878, 0.0124723, -0.0204772 ], [ -0.0156793, -0.028426, -0.00577277 ], [ -0.00006149, 0.078583, -0.12305 ], [ -0.0357084, -0.0121418, 0.0353172 ], [ 0.0377815, -0.0637907, 0.074304 ] ]
null
[]
null
null
null
-1,103.44772
null
0.056016
0.146002
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:43:19
4625277307378765718785824935345968430099915108320176516519382512617787632699784709848754553928725084370330781535442380656541190721900248965608486383541179
PO_4625277307378765718785824
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
502230411691347732115782583827219617183928433981773914879254380856104100685544059167751576295637317653939629779047988883516516068623369856431474403941277
CO_5022304116913477321157825
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.76753, 0, 0 ], [ -0.000001, 24.76753, 0 ], [ -0.000001, -0.000001, 24.76753 ] ]
[ [ 8.54277, 11.7164, 0.49356 ], [ 10.5331, 12.3438, 1.35183 ], [ 7.32094, 12.921, 0.974765 ], [ 21.4936, 22.2746, 14.7164 ], [ 20.4136, 23.664, 14.6941 ], [ 20.4696, 20.8083, 15.2476 ], [ 7.95614, 19.1583, 14.4246 ], [ 9.52505, 18.3235, 14.6892 ], [ 7.11506, 19.2503, 16.0239 ], [ 21.2768, 2.50705, 7.20168 ], [ 20.93, 2.32234, 5.46945 ], [ 19.8661, 1.87436, 7.93612 ], [ 13.0884, 17.8594, 21.9848 ], [ 13.9755, 16.367, 21.5532 ], [ 11.7038, 18.0582, 23.0664 ], [ 3.30729, 7.08794, 16.79 ], [ 3.76892, 8.03904, 15.3654 ], [ 3.9635, 5.49877, 16.9219 ], [ 8.5149, 2.58158, 21.8901 ], [ 7.17379, 2.43947, 20.1105 ], [ 8.31229, 1.15674, 22.8842 ], [ 5.0512, 15.9473, 19.5854 ], [ 3.80834, 15.7409, 18.3738 ], [ 5.66348, 14.4462, 19.3548 ], [ 9.31068, 18.6146, 1.16276 ], [ 7.91526, 17.4721, 1.21183 ], [ 9.9641, 17.7316, 2.5933 ], [ 17.3493, 17.0507, 8.51457 ], [ 16.6207, 15.4241, 8.98788 ], [ 15.8234, 18.0003, 7.89438 ], [ 17.3547, 19.013, 14.3784 ], [ 16.1612, 17.8205, 15.0439 ], [ 17.2811, 17.9184, 13.076 ], [ 2.50918, 17.8173, 10.6193 ], [ 0.871561, 18.3471, 10.3465 ], [ 3.37481, 18.8236, 12.1483 ], [ 23.9892, 22.8327, 5.09668 ], [ 23.658, -0.298092, 5.39921 ], [ 24.6357, 22.4875, 6.83156 ], [ 24.5959, 11.3674, 0.112994 ], [ 23.0928, 11.5285, 24.0117 ], [ 0.85735, 10.7198, 23.4305 ], [ 5.37402, 1.6442, 16.9931 ], [ 4.53493, 0.330956, 17.6355 ], [ 6.11663, 0.99771, 15.5591 ], [ 14.8078, 7.70185, 6.97953 ], [ 14.4397, 6.69054, 5.55093 ], [ 14.6851, 6.57246, 8.55398 ], [ 2.12912, 2.455, 2.10998 ], [ 2.66927, 4.1512, 1.61596 ], [ 0.134906, 2.30479, 2.0933 ], [ 16.9849, 0.996071, 24.0039 ], [ 15.6334, 24.1613, -0.289262 ], [ 17.1592, 0.60405, 21.939 ], [ 1.9038, 0.305329, 11.8864 ], [ 3.2878, 0.601841, 10.5464 ], [ 0.781101, 1.60861, 11.975 ], [ 13.5326, 6.49814, 1.58314 ], [ 14.1295, 8.05753, 0.432115 ], [ 12.2428, 5.39567, 1.55779 ], [ 24.3459, 9.40666, 19.3004 ], [ 0.289988, 7.99149, 18.4085 ], [ 22.6627, 8.7608, 19.5779 ], [ 15.8745, 13.2652, 21.0795 ], [ 16.8705, 12.854, 22.4535 ], [ 17.3226, 12.6409, 20.0968 ], [ 18.2115, 13.1942, 12.4497 ], [ 19.4394, 12.557, 11.4686 ], [ 17.6675, 12.1133, 13.9292 ], [ 15.3746, 24.4415, 14.2082 ], [ 15.0637, 1.26562, 14.8434 ], [ 16.0225, 23.7918, 15.6893 ], [ 7.67287, 21.1694, 8.07025 ], [ 6.86877, 19.8404, 8.8389 ], [ 9.02368, 22.1274, 8.91606 ], [ 1.94104, 8.86864, 5.33633 ], [ 0.877615, 9.54285, 4.03264 ], [ 3.35965, 7.84718, 5.79625 ], [ 8.46772, 14.703, 10.5429 ], [ 8.68057, 15.6491, 11.8989 ], [ 10.3223, 14.7097, 10.0161 ], [ 4.99644, 7.01443, 23.9733 ], [ 5.93033, 8.40157, 24.6472 ], [ 6.38044, 5.89367, 24.0872 ], [ 19.2723, 8.06813, 4.36437 ], [ 17.6537, 7.60591, 5.02809 ], [ 20.2792, 8.20081, 5.71923 ], [ 10.2299, 23.7436, 12.1505 ], [ 8.80722, 22.7558, 13.4957 ], [ 11.7501, 23.4622, 13.0921 ], [ 2.07497, 23.0536, 21.8586 ], [ 1.95687, 23.5086, 23.5792 ], [ 0.686393, 22.0483, 21.5431 ], [ 2.35396, 14.4627, 5.73596 ], [ 2.32893, 12.6724, 6.17973 ], [ 3.06544, 15.5905, 6.71517 ], [ 13.1722, 2.88161, 18.9898 ], [ 11.6374, 2.6303, 19.8598 ], [ 14.3406, 3.80905, 20.0099 ], [ 20.6273, 20.1535, 1.1118 ], [ 21.0902, 21.5359, 2.3236 ], [ 20.5315, 18.7083, 1.97387 ], [ 17.1871, 22.0612, 19.3102 ], [ 16.3287, 20.8232, 20.058 ], [ 18.6608, 21.0483, 18.9568 ], [ 21.751, 15.8337, 4.73359 ], [ 21.15, 15.8415, 6.31144 ], [ 23.3621, 15.2652, 5.34573 ], [ 13.1204, 20.3056, 5.97342 ], [ 11.4441, 19.9429, 5.79234 ], [ 13.9754, 21.1689, 4.55573 ], [ 16.4889, 9.98752, 16.4713 ], [ 17.444, 8.52074, 16.198 ], [ 15.0083, 8.95722, 15.7005 ], [ 2.96259, 13.9757, 14.2478 ], [ 2.80913, 15.4149, 13.1403 ], [ 4.69978, 13.1985, 13.637 ], [ 13.6839, 13.8601, 2.96534 ], [ 13.7719, 14.0025, 4.63882 ], [ 15.4308, 13.5388, 1.84439 ], [ 16.6889, 0.784642, 8.78706 ], [ 16.1955, 23.8349, 9.10437 ], [ 15.5521, 1.46497, 10.4771 ], [ 22.0528, 19.2295, 20.2304 ], [ 22.0784, 17.6227, 19.4386 ], [ 21.1158, 19.3283, 21.8371 ], [ 21.4641, 14.0479, 18.1564 ], [ 20.4863, 14.1781, 16.6379 ], [ 22.4737, 12.5594, 18.2045 ], [ 12.2847, 17.057, 16.8328 ], [ 12.5255, 15.4696, 17.5944 ], [ 12.6796, 17.7803, 18.3891 ], [ 7.80896, 10.8175, 19.6705 ], [ 8.57545, 10.1084, 21.145 ], [ 6.30349, 9.92965, 19.733 ], [ 19.9394, 3.06304, 16.697 ], [ 21.2203, 4.19999, 15.1306 ], [ 21.106, 2.59038, 18.0721 ], [ 23.7855, 3.07229, 21.1298 ], [ 24.1654, 1.41209, 21.5514 ], [ 22.89, 2.93689, 22.6623 ], [ 22.5197, 5.36575, 11.8476 ], [ 22.0767, 4.66876, 10.1451 ], [ 23.168, 6.96452, 11.3905 ], [ 13.4921, 12.9019, 9.02049 ], [ 14.3879, 12.6986, 10.5059 ], [ 14.1493, 11.4872, 8.1416 ], [ 15.1141, 21.2253, 1.29483 ], [ 16.7485, 20.5102, 1.0663 ], [ 14.423, 20.3871, 24.6502 ], [ 20.9596, 3.02025, 2.10198 ], [ 20.6569, 4.70232, 1.08401 ], [ 19.432, 2.25308, 1.64386 ], [ 11.4294, 9.56444, 14.3435 ], [ 11.322, 7.87895, 14.0533 ], [ 10.2878, 9.43903, 15.7549 ], [ 2.42848, 20.9722, 15.835 ], [ 2.62515, 21.9653, 14.5949 ], [ 1.11279, 21.2296, 16.9191 ], [ 16.8535, 5.36142, 12.583 ], [ 16.6338, 4.82633, 14.2011 ], [ 18.8327, 6.10454, 12.5691 ], [ 5.1783, 0.92375, 6.80458 ], [ 4.12699, 1.02589, 5.41061 ], [ 6.54671, 24.5188, 6.64532 ], [ 22.6629, 20.5627, 9.94917 ], [ 22.1062, 21.3746, 11.6872 ], [ 20.6739, 20.0126, 9.60869 ], [ 8.71185, 24.2693, 1.34907 ], [ 9.61238, 22.6626, 1.32867 ], [ 7.00523, 23.7589, 1.29835 ], [ 6.67925, 6.15251, 7.07894 ], [ 8.41821, 6.37699, 6.96927 ], [ 6.38248, 4.40263, 7.38916 ], [ 19.151, 12.818, 1.29418 ], [ 19.5201, 10.8758, 1.8101 ], [ 19.7249, 13.9863, 2.5725 ], [ 23.6486, 10.6937, 10.974 ], [ -0.0177, 12.0746, 11.1062 ], [ 24.5563, 10.0703, 9.27133 ], [ 4.06464, 15.8904, 24.7472 ], [ 4.38204, 15.518, 22.9754 ], [ 2.63099, 14.4819, 0.578105 ], [ 11.6782, 2.61975, 5.62356 ], [ 12.583, 1.09054, 6.26383 ], [ 10.3436, 1.85364, 4.81796 ], [ 3.82801, 20.9029, 2.15323 ], [ 3.46532, 19.1268, 1.72159 ], [ 2.99431, 21.2924, 3.62025 ], [ 5.8896, 8.80785, 11.9258 ], [ 7.18507, 9.97829, 12.0963 ], [ 6.59628, 7.73368, 10.1564 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
12161420077018269386363558909853797622168513409614169499331076005880699107159629385714698497860735897843672416873600818211352179909545852334668390836081044
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.105011, 0.00405443, 0.0299305 ], [ -0.0919225, -0.0219809, -0.032625 ], [ -0.00909394, 0.0188082, 0.0072159 ], [ 0.0146524, -0.0421829, 0.00494471 ], [ -0.0223372, 0.0272306, 0.00248754 ], [ 0.00801011, 0.0201539, -0.00908479 ], [ -0.0153729, 0.013187, -0.0105625 ], [ 0.0109174, -0.00236592, 0.0132119 ], [ -0.00187651, -0.0062892, 0.00464534 ], [ 0.0621288, 0.0291627, -0.00004751 ], [ -0.00009402, 0.0135022, -0.0270499 ], [ -0.0601236, -0.0297232, 0.0373006 ], [ 0.035619, 0.0486455, -0.0341663 ], [ -0.00493743, -0.0265681, 0.0209374 ], [ -0.0266058, -0.0247249, 0.0210752 ], [ -0.0374844, 0.0455141, 0.0297832 ], [ 0.0134548, -0.00255371, -0.0239946 ], [ 0.0263064, -0.0488633, -0.00931702 ], [ -0.0489263, 0.0420634, -0.111922 ], [ 0.0584853, -0.00053069, 0.0813414 ], [ -0.00742549, -0.0371503, 0.0230821 ], [ -0.0282937, 0.104943, 0.0318882 ], [ -0.0436491, 0.0172831, -0.0324078 ], [ 0.075686, -0.125393, -0.0051642 ], [ 0.00540448, -0.0167818, 0.0109135 ], [ -0.0329731, 0.00762567, -0.0275982 ], [ 0.0325547, 0.00967047, 0.0109525 ], [ -0.0356538, 0.00686424, -0.00722289 ], [ 0.00648916, 0.0134274, -0.00308954 ], [ 0.027976, -0.0141751, 0.00666636 ], [ -0.0149542, 0.0133861, 0.0504832 ], [ -0.0186409, 0.015705, 0.0473388 ], [ 0.0328102, -0.0313217, -0.0984018 ], [ 0.0933775, 0.00965621, 0.0577798 ], [ -0.0480499, 0.0294138, 0.00250478 ], [ -0.0437747, -0.0323747, -0.0605147 ], [ 0.0327272, -0.0690703, 0.0205221 ], [ -0.0206176, 0.0802096, 0.00460501 ], [ -0.0161998, -0.0127221, -0.0240612 ], [ 0.0575043, -0.0195277, -0.0170163 ], [ -0.0445831, 0.0134091, -0.0107282 ], [ -0.00927941, 0.00490567, 0.0287638 ], [ 0.0288786, 0.0790772, 0.00734363 ], [ -0.0521926, -0.0684934, 0.0389336 ], [ 0.0213458, -0.00895063, -0.0392264 ], [ 0.00318769, -0.0163054, 0.0637223 ], [ -0.0174267, -0.0149255, -0.01508 ], [ 0.00531078, 0.0277329, -0.0476785 ], [ -0.0575663, -0.005178, 0.00121446 ], [ -0.0141136, -0.0116693, 0.00006624 ], [ 0.07182, 0.0165173, -0.00113491 ], [ -0.0513034, -0.077595, -0.0746419 ], [ 0.0605491, 0.0654837, -0.0108124 ], [ -0.00471434, 0.0143007, 0.0891255 ], [ 0.0814789, -0.0481204, -0.0326674 ], [ -0.0474046, -0.00045157, 0.0326738 ], [ -0.030647, 0.0469697, -0.00389806 ], [ 0.118381, 0.112092, -0.00391993 ], [ -0.0528591, -0.0779221, 0.0376228 ], [ -0.0639027, -0.0341201, -0.0291062 ], [ -0.0285981, -0.00143802, 0.00595002 ], [ 0.0226715, 0.00073097, -0.00639528 ], [ 0.0031896, 0.00392367, 0.00558058 ], [ 0.0173433, -0.0100144, -0.0362112 ], [ 0.00703659, 0.00349587, 0.0693618 ], [ -0.0246853, 0.0126412, -0.0301116 ], [ -0.078978, 0.0280764, 0.0708468 ], [ 0.0596205, -0.0395451, -0.033438 ], [ 0.0163907, 0.00817637, -0.0324803 ], [ -0.0106144, -0.0116414, -0.0406858 ], [ -0.0161846, 0.0457289, 0.00945598 ], [ 0.0199529, -0.0379514, 0.0373381 ], [ 0.0368539, 0.0534824, -0.0470187 ], [ -0.0103436, -0.0302908, 0.0360586 ], [ -0.0196978, -0.0278663, 0.0153025 ], [ -0.0315708, 0.032744, 0.0493588 ], [ 0.025498, -0.022883, -0.0182634 ], [ 0.00445259, -0.0031887, -0.0302951 ], [ 0.048204, -0.0499308, -0.0894822 ], [ -0.0063962, 0.0620678, 0.0897803 ], [ -0.0459343, -0.015726, -0.0013898 ], [ 0.00105501, 0.00967041, 0.00511472 ], [ -0.00699946, 0.0228953, 0.00664613 ], [ 0.00831365, -0.0328677, -0.0113679 ], [ -0.0344511, 0.00096646, -0.0727028 ], [ -0.00434941, 0.00250518, 0.00502436 ], [ 0.0489299, 0.00409932, 0.0608467 ], [ -0.0723071, -0.0384064, 0.0601437 ], [ 0.0656733, 0.0338878, -0.0657236 ], [ 0.0114725, 0.00152294, 0.0016032 ], [ 0.0252447, 0.0291648, -0.0133407 ], [ 0.00667364, -0.00046415, 0.021308 ], [ -0.0323471, -0.0328951, -0.00716582 ], [ -0.0700326, -0.0840072, -0.0865183 ], [ 0.0161702, 0.0193146, 0.00817636 ], [ 0.0536523, 0.061336, 0.0811792 ], [ 0.028436, 0.00313169, -0.0295549 ], [ -0.0195802, 0.00127165, 0.0219247 ], [ -0.00743813, -0.00275878, 0.00657157 ], [ -0.00311768, 0.102048, -0.0322465 ], [ -0.00213375, -0.0334833, -0.0197823 ], [ 0.00647523, -0.0730022, 0.0529257 ], [ 0.0514723, 0.0475306, -0.0385423 ], [ -0.0665436, -0.0577854, 0.0446285 ], [ 0.0150013, 0.0136276, -0.00563236 ], [ 0.0322827, -0.00725483, -0.0525819 ], [ -0.0640488, 0.0156839, 0.0782458 ], [ 0.0300085, -0.00265078, -0.028052 ], [ 0.0756187, 0.0194139, 0.0158983 ], [ -0.0517671, -0.00115142, -0.0145458 ], [ -0.0262259, -0.0191877, 0.00694042 ], [ -0.0513561, -0.0336368, -0.0279295 ], [ 0.0452862, -0.0149541, 0.00769494 ], [ 0.010706, 0.0544575, 0.0200598 ], [ 0.0648923, -0.0340227, -0.0160178 ], [ -0.00295534, 0.00157822, -0.00504476 ], [ -0.0647559, 0.0265855, 0.0208352 ], [ 0.0350721, -0.0210961, -0.154767 ], [ 0.02489, 0.00471926, 0.0860482 ], [ -0.0608625, 0.0130019, 0.0681185 ], [ -0.069061, 0.0236661, 0.0824185 ], [ 0.00822129, -0.00968764, -0.00887706 ], [ 0.0602142, -0.0183924, -0.0746796 ], [ -0.00964394, 0.0367319, 0.0141083 ], [ -0.005144, -0.0209684, 0.00645212 ], [ 0.0168864, -0.0142182, -0.018245 ], [ -0.0166742, 0.0168644, 0.0126592 ], [ 0.00760606, -0.0071959, -0.0040025 ], [ 0.0102681, -0.0092478, -0.010358 ], [ 0.00639546, -0.00943695, -0.0233197 ], [ -0.0067603, -0.0433541, -0.014499 ], [ -0.00047588, 0.0516085, 0.0307164 ], [ 0.0284565, 0.00938641, -0.00313616 ], [ 0.010987, 0.00967737, 0.00731604 ], [ -0.0426184, -0.0217494, -0.00987461 ], [ 0.059327, 0.0482893, -0.0585438 ], [ -0.0495047, -0.0566147, 0.071457 ], [ -0.00485753, 0.0114928, -0.0163783 ], [ -0.0160543, 0.0135717, -0.00279768 ], [ 0.0456512, -0.0550487, -0.0289829 ], [ -0.0317923, 0.0406398, 0.0280037 ], [ -0.0212636, -0.0254781, -0.0269474 ], [ 0.00490228, -0.00205579, 0.0230645 ], [ 0.0122636, 0.0234517, 0.00880889 ], [ -0.0106628, 0.0124653, -0.0258212 ], [ 0.0180897, 0.00232492, 0.0461119 ], [ -0.00473, -0.0195529, -0.0194699 ], [ 0.00126534, 0.0108454, -0.00256892 ], [ 0.0310509, 0.0046533, 0.0134455 ], [ -0.029658, -0.0119998, -0.017446 ], [ 0.0173639, 0.0727125, -0.0422207 ], [ 0.0162288, -0.0501946, 0.0463813 ], [ -0.0315267, -0.0285902, -0.0139683 ], [ -0.00545284, 0.0398293, 0.0251293 ], [ 0.00648442, -0.0697979, -0.0344491 ], [ -0.00409813, 0.0259035, 0.0123022 ], [ 0.0440909, -0.131379, 0.103931 ], [ -0.00218624, 0.117717, -0.124356 ], [ -0.0432487, 0.0180411, 0.0190946 ], [ 0.0803764, 0.0606734, -0.057302 ], [ -0.00220572, -0.0233976, 0.0581199 ], [ -0.0797145, -0.0384024, -0.00338853 ], [ 0.0203966, 0.0185016, 0.0492034 ], [ -0.0190169, -0.00302069, -0.0402096 ], [ -0.0100916, -0.0111351, -0.00774443 ], [ -0.115342, -0.00602311, 0.0364323 ], [ 0.0336113, -0.0141957, -0.0347552 ], [ 0.0863467, 0.0135297, -0.00062842 ], [ 0.0278872, -0.00605746, 0.00122782 ], [ -0.0099274, 0.0101663, 0.0006169 ], [ -0.0238384, -0.0105752, 0.00401644 ], [ -0.0304529, 0.0179386, 0.0114691 ], [ 0.0343633, 0.00084349, -0.00890279 ], [ -0.0029833, -0.0205657, -0.00232797 ], [ -0.00895438, -0.0737079, -0.00771804 ], [ -0.0137882, 0.0776037, 0.00021209 ], [ 0.0133464, -0.00938822, 0.00854636 ], [ 0.0240565, -0.0405991, -0.0838543 ], [ 0.01633, 0.0287926, 0.02599 ], [ -0.0369442, 0.010407, 0.0537742 ], [ -0.0539672, -0.0679303, 0.0316003 ], [ -0.00570896, 0.00899665, -0.0008507 ], [ 0.059645, 0.061346, -0.0250234 ], [ 0.049059, -0.0154052, 0.0362033 ], [ -0.00730977, 0.0332896, -0.00753917 ], [ -0.042624, -0.016648, -0.0303798 ], [ 0.0257665, -0.0253949, -0.0447397 ], [ 0.00474084, 0.0200245, 0.00177584 ], [ -0.0284842, 0.0094113, 0.0392898 ], [ 0.00753834, -0.0682288, -0.0782535 ], [ 0.0285783, 0.0280881, 0.00378879 ], [ -0.04005, 0.0423112, 0.0704072 ] ]
null
[]
null
null
null
-1,103.1581
null
0.058707
0.173223
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:23:18
2128138560138600065981588690207430251119783079283830921832072053178772548056815937973859451664692924920562438170365767517468855872463460942131333615102002
PO_2128138560138600065981588
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
5069770031729321266834154663573132127294416048713720592647270017333863594245570823390786107089668248205621195634115452627525192711139003564246574326207891
CO_5069770031729321266834154
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.44144, 0, 0 ], [ -0.000001, 24.44144, 0 ], [ -0.000001, -0.000001, 24.44144 ] ]
[ [ 25.3359, -0.704526, -35.7977 ], [ 24.2601, -1.55368, -35.116 ], [ 26.3044, -1.76378, -36.7672 ], [ 52.1146, 47.8931, -1.51762 ], [ 52.2498, 47.9048, -3.43073 ], [ 51.3402, 46.2399, -1.06045 ], [ 13.5435, 0.707273, 17.3499 ], [ 13.4355, 1.94382, 18.6275 ], [ 14.1154, -0.80735, 17.8466 ], [ -5.05892, -12.7898, -0.343379 ], [ -3.39086, -13.8495, -0.48985 ], [ -4.73834, -11.2284, -1.47733 ], [ 5.65395, 36.0493, 17.1765 ], [ 5.44147, 35.7362, 18.8642 ], [ 6.30337, 34.3897, 16.4614 ], [ -6.44412, 11.5626, 6.90371 ], [ -7.36582, 13.2877, 6.51558 ], [ -6.53088, 10.6128, 5.4533 ], [ 44.1439, 31.1953, 13.7962 ], [ 45.2685, 30.5339, 12.9523 ], [ 42.8632, 29.6015, 14.1094 ], [ 2.5316, -35.6004, 8.83198 ], [ 3.21751, -37.1816, 7.93923 ], [ 2.82522, -35.8942, 10.6409 ], [ 33.4175, -33.7667, 16.7745 ], [ 32.4599, -35.3175, 17.26 ], [ 34.6675, -34.7469, 16.296 ], [ 11.0271, -30.3439, -24.0948 ], [ 12.8463, -30.9337, -24.0582 ], [ 9.84028, -31.6028, -23.0801 ], [ -12.0789, 5.78338, 8.48193 ], [ -10.7475, 6.56513, 9.31817 ], [ -13.7845, 5.91616, 9.17201 ], [ -9.69635, 27.1404, 50.1088 ], [ -11.1335, 26.2964, 50.7984 ], [ -8.25441, 26.1566, 50.1606 ], [ 10.7841, -31.4666, -15.636 ], [ 9.69847, -32.5531, -16.1526 ], [ 10.6777, -30.749, -14.0333 ], [ 26.7684, 14.0842, 38.2624 ], [ 24.9487, 13.457, 38.139 ], [ 27.6634, 12.7286, 39.1254 ], [ 2.75397, 0.015197, 4.01456 ], [ 3.95595, 0.41346, 5.39456 ], [ 3.35431, 0.432089, 2.24088 ], [ -34.6568, 25.8753, 33.7265 ], [ -33.2535, 26.2655, 32.6712 ], [ -35.5429, 27.4026, 33.2822 ], [ -34.024, 10.4805, 23.6667 ], [ -34.3665, 9.80905, 21.7098 ], [ -32.4175, 10.921, 23.2821 ], [ -21.6174, 64.3089, -20.7604 ], [ -22.6124, 64.7014, -19.204 ], [ -22.2422, 62.5646, -21.4367 ], [ 69.0884, 22.0145, 37.8315 ], [ 67.6851, 23.0156, 38.2895 ], [ 68.3201, 20.7629, 38.9906 ], [ 58.7258, -11.5923, -0.571665 ], [ 57.1553, -12.7477, -0.548854 ], [ 60.1412, -12.6444, -0.464339 ], [ 28.1043, 20.4557, -13.6312 ], [ 29.4123, 19.5795, -12.3964 ], [ 26.8674, 18.9768, -13.7551 ], [ -16.5267, 7.2515, 64.9664 ], [ -15.7935, 7.00724, 66.4606 ], [ -18.1173, 6.54142, 64.9691 ], [ 10.6789, -0.104407, 2.11064 ], [ 10.7852, -0.943892, 3.69679 ], [ 10.3984, -1.80411, 1.42736 ], [ 43.6964, 1.78873, 31.7484 ], [ 45.493, 2.43363, 31.0772 ], [ 43.9934, 0.447337, 32.7501 ], [ -2.28327, 62.7497, 32.6268 ], [ -3.22837, 61.3278, 32.4224 ], [ -0.354741, 62.4035, 32.5722 ], [ 7.71703, 35.7066, 11.8904 ], [ 7.36791, 35.4028, 9.93634 ], [ 7.12374, 37.5054, 11.8886 ], [ -13.7879, 18.5703, 19.6863 ], [ -14.1643, 16.9761, 18.5087 ], [ -13.7891, 18.0749, 21.3164 ], [ 26.2807, 34.9863, 51.4662 ], [ 27.1288, 34.1223, 52.8837 ], [ 24.6777, 34.3292, 50.9172 ], [ 7.48949, 29.754, 21.5704 ], [ 9.10375, 28.838, 21.8014 ], [ 6.21682, 28.5801, 22.2495 ], [ 4.23969, -24.5131, 17.1464 ], [ 3.03074, -24.9976, 15.5822 ], [ 6.01585, -25.3222, 16.8878 ], [ 0.076536, 19.2052, 0.138243 ], [ 1.76428, 18.4315, 1.19171 ], [ -1.00466, 19.7927, 1.6414 ], [ -0.095128, 4.49416, 11.2526 ], [ -0.31595, 4.32129, 9.32977 ], [ 0.095352, 2.81466, 11.6886 ], [ -36.1396, 53.2407, -27.3668 ], [ -35.6253, 54.8834, -28.0252 ], [ -35.164, 52.3046, -26.0933 ], [ 11.0631, 57.2098, -20.8992 ], [ 10.92, 55.9958, -19.2733 ], [ 12.6031, 57.2809, -21.651 ], [ -40.6869, 39.7524, 3.43582 ], [ -40.6156, 38.6894, 2.00295 ], [ -42.4674, 40.2997, 3.64753 ], [ 14.557, 33.2665, 18.3729 ], [ 16.3134, 33.5971, 18.6503 ], [ 13.644, 34.2954, 16.917 ], [ -15.4878, -13.0103, 6.67705 ], [ -16.0882, -11.4811, 5.88865 ], [ -14.2513, -13.988, 5.82908 ], [ -45.4821, 5.06767, 15.8886 ], [ -45.4556, 3.42257, 16.6998 ], [ -46.2345, 5.10615, 14.3079 ], [ -19.8143, -15.9095, 31.2296 ], [ -18.5587, -14.7574, 31.1626 ], [ -19.3599, -17.1797, 32.4038 ], [ 15.2196, 15.9699, 26.0565 ], [ 15.1363, 16.1103, 27.9642 ], [ 14.53, 14.5229, 25.115 ], [ -18.6797, 0.432751, 32.9199 ], [ -17.2395, -0.371546, 32.1226 ], [ -19.6868, -0.872068, 33.5707 ], [ 39.9095, 9.3259, 35.2774 ], [ 41.4083, 8.70605, 36.1114 ], [ 40.7272, 10.3042, 33.6978 ], [ -4.72338, -31.5539, -7.79843 ], [ -4.20341, -32.2707, -6.05914 ], [ -4.23252, -32.9623, -8.86411 ], [ 56.2805, -18.998, -14.3656 ], [ 56.0161, -18.3453, -12.6792 ], [ 55.4067, -20.7607, -14.6628 ], [ 8.96948, -2.14822, 16.5818 ], [ 10.3804, -0.978769, 16.5495 ], [ 9.21257, -3.46802, 17.8748 ], [ -31.3388, -4.99608, 46.8677 ], [ -32.5751, -3.97549, 45.7108 ], [ -32.8046, -5.6096, 47.7204 ], [ 12.2894, -12.8934, -10.1117 ], [ 10.6228, -13.4311, -10.7565 ], [ 13.6202, -13.6682, -11.1514 ], [ 20.4781, 18.9594, 8.6847 ], [ 20.5385, 19.4319, 10.4734 ], [ 21.2108, 17.3202, 8.89776 ], [ 14.9184, 20.4347, -6.40388 ], [ 13.3642, 19.6354, -6.81861 ], [ 16.1037, 19.718, -7.73766 ], [ 22.2027, 46.2106, 28.935 ], [ 21.5816, 46.0935, 30.7818 ], [ 23.6723, 47.1721, 28.827 ], [ -7.81405, 7.41373, 3.0832 ], [ -8.03702, 8.2108, 1.66869 ], [ -8.46682, 5.60153, 2.60055 ], [ 17.1617, -22.8686, 13.4728 ], [ 16.2683, -23.009, 11.7232 ], [ 15.9968, -22.8072, 14.5823 ], [ -3.08098, 13.2699, 37.9783 ], [ -4.71498, 12.0886, 38.315 ], [ -3.13508, 13.6376, 35.9047 ], [ 45.3497, 40.4146, -2.6558 ], [ 46.806, 40.9141, -1.84506 ], [ 44.1229, 42.1141, -2.56115 ], [ 23.0238, 7.35694, -28.3007 ], [ 23.9454, 6.6816, -30.0116 ], [ 22.5273, 5.39867, -27.4892 ], [ -14.0312, 47.1892, 7.46328 ], [ -12.7238, 48.0304, 8.53008 ], [ -14.2066, 45.5551, 7.79242 ], [ 7.7664, -30.0038, 37.4415 ], [ 8.37404, -31.2696, 38.6143 ], [ 8.57811, -28.3625, 38.698 ], [ -0.508485, 28.0546, 5.86983 ], [ 0.309133, 26.6795, 5.09947 ], [ -0.639419, 29.4285, 4.31445 ], [ -8.39224, -8.08455, 6.91264 ], [ -9.97081, -7.47, 7.15743 ], [ -7.05047, -6.9307, 7.64838 ], [ -5.20284, 10.1741, 17.671 ], [ -4.06948, 10.2543, 18.9742 ], [ -4.91739, 8.74731, 16.5933 ], [ 22.0569, -17.3176, 2.02002 ], [ 22.397, -19.0642, 1.12531 ], [ 20.3859, -17.7379, 2.69695 ], [ 22.7541, 2.91166, 48.0535 ], [ 21.2818, 1.58046, 48.6249 ], [ 24.2039, 1.93602, 47.6898 ], [ 19.539, 23.7077, 49.5877 ], [ 20.7246, 23.2082, 50.8946 ], [ 19.1544, 22.275, 48.5922 ], [ -18.9775, 10.1137, 22.8787 ], [ -18.4855, 8.26304, 22.9375 ], [ -19.7721, 10.1045, 24.5747 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7156138089571933540573830691809829947824474327867603522696069886888367045551683640174367115703436536549512882825545480304503919138175624433272355775657522
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.151499, 0.18875, -0.0744816 ], [ -0.195722, -0.142018, 0.114991 ], [ 0.0367937, -0.0401982, -0.0347402 ], [ -0.00892512, -0.0147785, -0.0307909 ], [ -0.00080229, -0.0001146, 0.037152 ], [ 0.00478639, 0.0229271, -0.00933521 ], [ -0.0379153, 0.0673278, -0.0578182 ], [ -0.0026022, 0.0127532, 0.0235791 ], [ 0.0337815, -0.0724531, 0.0338649 ], [ 0.0732303, -0.00239615, -0.0308473 ], [ -0.0593737, 0.0322232, 0.00245924 ], [ 0.00167362, -0.0260348, 0.029415 ], [ 0.0163414, -0.0170056, -0.060599 ], [ -0.0141166, -0.0112176, 0.0572723 ], [ -0.00168033, 0.0253156, 0.0114639 ], [ -0.0320257, 0.0677205, 0.0332097 ], [ 0.0274931, -0.0433622, 0.0138245 ], [ -0.00487369, -0.0308858, -0.0433139 ], [ -0.229824, 0.0349915, 0.137145 ], [ 0.178536, -0.0972105, -0.128176 ], [ 0.0494367, 0.0558631, -0.0147079 ], [ 0.0281782, -0.0446997, -0.0266016 ], [ -0.0205333, 0.0357368, 0.0246617 ], [ -0.00625254, 0.00990636, -0.00153873 ], [ -0.0690426, 0.0344251, 0.0284547 ], [ -0.0335157, 0.0195139, 0.00447191 ], [ 0.111767, -0.0517441, -0.0483838 ], [ -0.0102222, -0.0223254, 0.0190092 ], [ -0.0437814, -0.00167518, 0.0179744 ], [ 0.0485403, 0.0358631, -0.0248018 ], [ -0.039753, -0.0298199, -0.0419653 ], [ 0.0176192, 0.0355958, 0.0282888 ], [ 0.0101193, 0.00399052, 0.0124385 ], [ -0.00585981, 0.044287, -0.00656579 ], [ -0.0124367, -0.0185951, 0.00449209 ], [ 0.0310613, -0.0339767, 0.00575757 ], [ 0.128517, 0.0976399, -0.004404 ], [ -0.102739, -0.0946575, -0.0285164 ], [ -0.0241458, -0.0038736, 0.0289807 ], [ -0.0351761, -0.0250621, -0.0104122 ], [ 0.0357013, 0.0150836, 0.0103687 ], [ -0.00197827, 0.0104659, 0.00757222 ], [ 0.00513314, 0.00812048, -0.0272984 ], [ -0.00375345, -0.00057499, -0.021186 ], [ -0.00364405, -0.0112023, 0.0445457 ], [ 0.00851738, -0.0193565, 0.00110021 ], [ 0.0237429, -0.0125561, -0.014403 ], [ -0.0259839, 0.0208747, 0.00869783 ], [ -0.097802, -0.0497164, -0.0761315 ], [ -0.0062537, 0.021885, 0.065866 ], [ 0.0841049, 0.0265249, 0.00427037 ], [ -0.0276733, -0.0165311, 0.00772204 ], [ 0.0198066, -0.0125273, -0.0316399 ], [ 0.011864, 0.0363506, 0.0206915 ], [ -0.0147412, -0.0474194, 0.0272402 ], [ -0.0123269, 0.0573254, -0.0183732 ], [ 0.0395498, -0.0179959, -0.0105064 ], [ -0.0622977, -0.00488877, -0.00085014 ], [ 0.037572, 0.0191026, -0.014099 ], [ 0.0229303, -0.0190823, 0.00342449 ], [ -0.0106453, -0.0724541, 0.0249344 ], [ -0.0137954, 0.0256225, -0.028726 ], [ 0.0288988, 0.0403098, -0.00326552 ], [ 0.0141874, 0.0439039, -0.0859833 ], [ 0.0355031, -0.018644, 0.0798359 ], [ -0.0499435, -0.0348857, 0.00679592 ], [ -0.00920095, -0.0361555, -0.00511426 ], [ 0.00426136, 0.0184437, 0.0419596 ], [ 0.00192374, 0.0123834, -0.0325515 ], [ 0.0328827, 0.0749688, -0.0627873 ], [ -0.051851, -0.0157557, 0.021368 ], [ 0.0169631, -0.0563032, 0.0449559 ], [ 0.0684203, 0.0589897, 0.0193981 ], [ -0.035058, -0.0518029, -0.0190191 ], [ -0.036089, -0.00024564, 0.0104375 ], [ -0.0412149, 0.0295051, -0.0709066 ], [ 0.0294208, 0.00301755, 0.0624839 ], [ 0.0135882, -0.0315347, 0.0120794 ], [ -0.00945004, -0.00924097, -0.119479 ], [ -0.0040569, 0.0348972, 0.0396007 ], [ -0.00319757, -0.0189531, 0.0802283 ], [ 0.0223604, 0.011903, 0.00555025 ], [ -0.0232904, -0.00471382, -0.011977 ], [ 0.00192829, -0.0141475, 0.01211 ], [ -0.00795817, -0.0277253, 0.0134298 ], [ -0.00803306, 0.0149387, -0.00102962 ], [ 0.0158928, 0.0122873, -0.0121846 ], [ -0.00281945, -0.0318432, -0.0416171 ], [ 0.0425615, 0.0148684, 0.0477743 ], [ -0.0476636, 0.0217735, 0.00179879 ], [ 0.0512136, -0.014986, 0.0801168 ], [ -0.0763203, 0.0231994, -0.0415019 ], [ 0.0268492, -0.0176116, -0.0354589 ], [ -0.00929214, 0.0352657, -0.0630065 ], [ 0.00788402, 0.0117658, 0.0444225 ], [ 0.00378326, -0.046451, 0.0195449 ], [ -0.0181785, -0.00909065, -0.0243118 ], [ 0.0108036, -0.0157666, 0.0117193 ], [ 0.00370764, 0.0277912, -0.00094542 ], [ -0.0837488, -0.0381479, 0.0824144 ], [ 0.0292216, 0.0385964, -0.0681491 ], [ 0.0622373, -0.00914987, -0.0136081 ], [ -0.0280106, 0.035093, 0.0305041 ], [ 0.00770437, -0.0193043, -0.0217277 ], [ 0.0140808, -0.00925466, -0.00568072 ], [ -0.0586476, 0.00525928, -0.0134803 ], [ 0.0144121, 0.0157028, -0.0215876 ], [ 0.0329563, -0.0207567, 0.0411469 ], [ -0.0384245, 0.0108614, 0.0487223 ], [ 0.0181092, -0.00426798, -0.0188233 ], [ 0.0117777, 0.00140871, -0.0293891 ], [ 0.0146377, 0.0147392, 0.0430669 ], [ 0.00170371, -0.00445094, -0.0143289 ], [ -0.0216058, -0.0109446, -0.0317309 ], [ -0.0776124, -0.0259968, -0.0161142 ], [ 0.0723859, 0.0413299, -0.00669332 ], [ 0.00968299, -0.013067, 0.0133412 ], [ 0.00052399, 0.00916036, 0.00373881 ], [ 0.0005657, -0.019842, -0.0424829 ], [ 0.00743819, 0.00612655, 0.0326202 ], [ 0.00450522, 0.0286028, -0.0204646 ], [ 0.00909372, -0.00115281, 0.00806357 ], [ -0.0114717, -0.024198, 0.0145331 ], [ 0.0283298, 0.0240345, -0.0393784 ], [ 0.00114326, -0.00503312, 0.00261453 ], [ -0.0221372, -0.0249638, 0.038261 ], [ 0.00982117, -0.0205963, 0.0406449 ], [ -0.011586, 0.0225056, -0.0378045 ], [ 0.00061562, 0.00236781, -0.00667127 ], [ -0.0253503, -0.0407437, -0.0137629 ], [ -0.00075316, -0.0111227, -0.00263159 ], [ 0.0267162, 0.0463065, 0.0174851 ], [ -0.00743505, -0.0111815, -0.0123202 ], [ 0.00494513, 0.00142389, 0.00743123 ], [ 0.00891727, 0.00660638, 0.00763801 ], [ -0.0566967, 0.0561843, -0.0305914 ], [ 0.0505839, -0.0235306, 0.00101998 ], [ 0.0100279, -0.0277271, 0.02882 ], [ -0.0012249, -0.00912579, 0.00910625 ], [ 0.0189572, 0.0008133, -0.00428448 ], [ -0.0144437, 0.00635077, -0.00748361 ], [ -0.00361619, 0.00493172, 0.0324549 ], [ -0.00947628, 0.017383, -0.0108102 ], [ 0.00781988, -0.0200437, -0.0210153 ], [ 0.0474731, -0.01019, -0.0466174 ], [ -0.0165844, -0.00824414, 0.0151609 ], [ -0.0185523, 0.0133832, 0.0397065 ], [ -0.0393697, -0.0189092, 0.0407599 ], [ 0.0203624, -0.00464387, -0.0527616 ], [ 0.0360069, 0.0178896, 0.00986959 ], [ 0.00550869, -0.126164, 0.100198 ], [ -0.0168835, 0.0742278, -0.117757 ], [ 0.014284, 0.0479787, 0.0187754 ], [ 0.103612, -0.00147095, -0.148685 ], [ 0.0120033, 0.00809939, 0.0466284 ], [ -0.125886, 0.0041599, 0.114115 ], [ -0.0680471, -0.0272425, -0.0669613 ], [ 0.0690405, 0.0440113, -0.00985882 ], [ 0.00511966, -0.014787, 0.0717122 ], [ -0.0773224, 0.0388804, -0.0293081 ], [ 0.0431366, 0.0149246, 0.0226189 ], [ 0.032397, -0.0607255, 0.00214524 ], [ 0.0168169, -0.113514, -0.039446 ], [ -0.0340455, 0.0323786, 0.0671858 ], [ 0.0208694, 0.0829509, -0.0275701 ], [ 0.0159119, 0.109873, -0.01444 ], [ -0.0130581, -0.0150685, -0.0164923 ], [ -0.00214708, -0.0967824, 0.0229488 ], [ 0.0466668, 0.0576676, 0.0516959 ], [ -0.0144609, -0.0146984, -0.00245091 ], [ -0.0352711, -0.0403083, -0.039987 ], [ -0.0279595, 0.0709632, -0.0456817 ], [ 0.0241092, -0.0241238, -0.0121133 ], [ -0.00151722, -0.0411808, 0.060939 ], [ 0.0857888, -0.00805686, -0.00851054 ], [ -0.0649976, 0.0267594, 0.0230062 ], [ -0.0257669, -0.0174195, -0.0150495 ], [ -0.0468246, 0.014837, -0.0329524 ], [ 0.0406302, -0.00767062, 0.0344927 ], [ 0.0140904, -0.00769326, -0.00080196 ], [ 0.00210869, -0.0672881, -0.00694582 ], [ 0.00054357, 0.0491024, 0.00709711 ], [ 0.00174869, 0.019811, -0.00001937 ], [ -0.0595665, -0.0214541, 0.0219766 ], [ 0.0395651, 0.02656, -0.0226994 ], [ 0.0176347, -0.0142529, -0.00289 ], [ 0.0043064, 0.0369391, 0.00443566 ], [ -0.0103143, -0.0103908, 0.00975418 ], [ -0.00457384, -0.0199418, -0.0115343 ], [ 0.00361203, -0.0451247, 0.0403429 ], [ 0.00304029, 0.0332811, -0.0195618 ], [ -0.00592217, 0.0148088, -0.022697 ] ]
null
[]
null
null
null
-1,103.4313
null
0.05903
0.269912
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:19:57
7858773923942686449519480006664475477495156885058981777583839572231113010466598922617358300850125351418995766174161128140902179091802470620786253748618346
PO_7858773923942686449519480
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
5110517908254422672408363724785133278070291763953557789551488540272158956218230044362763085424613540786713903334337356537558615341111904575567325095477639
CO_5110517908254422672408363
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 22.44552, 0, 0 ], [ -0.000001, 22.44552, 0 ], [ -0.000001, -0.000001, 22.44552 ] ]
[ [ 21.7412, 19.2418, 10.2518 ], [ 20.745, 17.7203, 10.0009 ], [ 23.174, 18.4724, 11.362 ], [ 12.6466, 6.23537, 11.1162 ], [ 13.2751, 6.3916, 12.7092 ], [ 12.8642, 7.66906, 10.3878 ], [ 9.52382, 5.58077, 20.712 ], [ 9.15255, 6.05582, 18.8931 ], [ 8.76448, 6.96704, 21.6175 ], [ 10.3985, 16.2601, 19.1999 ], [ 10.5717, 16.9292, 21.1891 ], [ 11.888, 16.1177, 18.1786 ], [ 1.7234, 15.5751, 17.3571 ], [ 3.92624, 15.7756, 18.1434 ], [ 1.69319, 14.6708, 15.6667 ], [ 2.22089, 19.8574, 15.1579 ], [ 3.27734, 19.3657, 13.7805 ], [ 2.17573, 18.1614, 16.1471 ], [ 9.20043, 12.9231, 3.53026 ], [ 9.25391, 11.5243, 4.44124 ], [ 10.3617, 14.4733, 4.28323 ], [ 22.1367, 21.4931, 1.13867 ], [ 22.5152, 19.726, 0.915168 ], [ 21.697, 21.502, 2.88984 ], [ 12.1036, 11.5508, -0.726654 ], [ 12.5458, 9.97326, 0.844729 ], [ 10.9826, 12.4971, 0.383723 ], [ 0.739445, 2.12298, 11.1067 ], [ 1.28369, 3.54182, 12.2856 ], [ -1.06658, 2.11846, 11.2718 ], [ 20.236, 6.41506, 5.56776 ], [ 21.3826, 4.9116, 5.19643 ], [ 18.7719, 6.34967, 4.46385 ], [ 3.20787, 9.0198, 0.604461 ], [ 2.25193, 8.58832, -0.988847 ], [ 1.10293, 9.96535, 2.62781 ], [ 1.80946, 4.59564, 17.7308 ], [ 2.1385, 3.1539, 18.7486 ], [ -0.718191, 4.16533, 16.3469 ], [ 10.4535, 14.2704, 12.3211 ], [ 10.7002, 12.9619, 10.7021 ], [ 12.1483, 14.5129, 13.0005 ], [ 16.1587, 2.41976, 17.6592 ], [ 17.5824, 1.16748, 17.279 ], [ 14.5497, 1.33938, 17.9851 ], [ 18.003, 16.1941, 1.5651 ], [ 19.7443, 15.8412, 0.871666 ], [ 17.1365, 14.4779, 1.87201 ], [ 2.30085, 3.68108, 6.06662 ], [ 3.14732, 4.84269, 4.82811 ], [ 3.62246, 3.04598, 7.33002 ], [ 5.68257, 15.8325, 19.5888 ], [ 7.50698, 15.8979, 19.179 ], [ 4.79538, 15.8872, 22.656 ], [ 10.5803, 9.40525, 17.6825 ], [ 10.6348, 10.5112, 19.2869 ], [ 9.27968, 10.151, 16.6383 ], [ 13.263, 17.7764, 5.54104 ], [ 13.2187, 17.9894, 7.44195 ], [ 14.7952, 18.5865, 5.01412 ], [ 3.48178, 12.4989, 13.293 ], [ 3.02222, 10.9903, 12.3766 ], [ 3.59861, 13.5954, 11.8363 ], [ 0.415446, 9.54837, 18.0435 ], [ 1.3196, 7.8578, 17.7777 ], [ 1.8852, 10.6339, 18.1655 ], [ 12.5687, 10.6972, 9.32026 ], [ 13.706, 11.818, 8.19894 ], [ 11.0497, 10.0274, 8.45105 ], [ 8.22117, 0.791894, 20.8854 ], [ 6.67081, 0.373117, 19.9406 ], [ 7.97141, 2.56705, 21.4796 ], [ 17.1438, 10.5817, 16.5313 ], [ 17.4441, 8.9565, 17.3013 ], [ 17.8675, 10.5419, 14.7628 ], [ 10.5734, 20.9299, 14.1693 ], [ 8.16579, 21.8722, 14.5803 ], [ 11.4299, 20.9169, 15.781 ], [ 19.0055, 9.34657, 21.3218 ], [ 20.5473, 9.83475, 20.4701 ], [ 7.36724, 1.50984, 17.7703 ], [ 4.84317, 14.8521, 2.49415 ], [ 3.40248, 15.0227, 3.63612 ], [ 6.73605, 14.616, 3.05694 ], [ 14.8055, 3.22239, 4.43038 ], [ 14.9437, 1.50654, 3.71759 ], [ 14.218, 2.90743, 6.11265 ], [ 14.476, 14.3196, 17.9073 ], [ 16.0886, 13.8812, 17.0159 ], [ 14.3794, 12.8247, 19.0124 ], [ 3.09766, 23.2853, 19.556 ], [ 2.63742, 22.9818, 17.7772 ], [ 1.88124, 22.4818, 20.6433 ], [ 6.96272, 2.12868, 8.17834 ], [ 7.37195, 2.70275, 6.36692 ], [ 7.6467, 3.38962, 9.39667 ], [ 18.2662, 1.16998, 11.3198 ], [ 16.4116, 1.16328, 10.9474 ], [ 18.6961, 1.35798, 9.53358 ], [ 8.01374, 5.76107, 11.4982 ], [ 9.6735, 6.35138, 11.7988 ], [ 6.87872, 5.80591, 12.988 ], [ 17.609, 11.0032, 11.5143 ], [ 16.6389, 11.3835, 9.98121 ], [ 18.9251, 9.61555, 11.1838 ], [ 14.0506, 2.03828, 8.82742 ], [ 13.0724, 0.548998, 9.38033 ], [ 13.2501, 3.49885, 9.78483 ], [ 9.55548, 3.76995, 4.20293 ], [ 10.8002, 2.45144, 3.93583 ], [ 8.94004, 4.63182, 2.64746 ], [ 5.00775, 7.3413, 15.3651 ], [ 4.04948, 6.03964, 16.3552 ], [ 6.55165, 9.31451, 17.8624 ], [ 20.3091, 15.4665, 13.2022 ], [ 21.129, 16.044, 14.7143 ], [ 20.8995, 13.7017, 13.3448 ], [ 13.6659, 7.30091, 1.72142 ], [ 12.2858, 6.69143, 0.713009 ], [ 14.6222, 5.84278, 2.20658 ], [ 15.6725, 13.4578, 6.91858 ], [ 14.4317, 14.5595, 5.97483 ], [ 15.2508, 10.9893, 5.46182 ], [ 19.8904, 4.89381, 15.7215 ], [ 19.8299, 5.60167, 13.9486 ], [ 18.1407, 4.51193, 16.4819 ], [ 14.313, 6.55693, 15.5664 ], [ 13.644, 7.84653, 16.7413 ], [ 14.5014, 4.9935, 16.4723 ], [ 13.5332, 18.4875, 0.559706 ], [ 13.6385, 18.8265, 2.72637 ], [ 14.9006, 16.9566, 0.37984 ], [ 10.0433, 19.0827, 9.98005 ], [ 10.2931, 19.5686, 11.6709 ], [ 10.6297, 17.3334, 9.90867 ], [ 12.3729, 22.2365, 19.1933 ], [ 16.4421, 19.8328, 22.6277 ], [ 10.8653, 22.3839, 19.8312 ], [ 21.1686, 22.365, 5.86961 ], [ 21.1974, 21.3179, 7.53364 ], [ 22.2955, 23.5193, 6.10062 ], [ 17.0356, 11.0029, 2.49913 ], [ 18.5223, 12.1488, 1.88625 ], [ 16.266, 9.75209, 1.83335 ], [ 5.73345, 11.0551, 19.0005 ], [ 5.17753, 10.4805, 20.7951 ], [ 6.54501, 12.9547, 19.0583 ], [ 4.41671, 21.0472, 10.628 ], [ 5.50468, 21.3807, 9.13873 ], [ 3.39539, 22.5996, 10.727 ], [ 22.3942, 10.8, 4.44493 ], [ 21.9524, 12.2619, 5.04438 ], [ 21.1869, 9.7489, 5.31666 ], [ 0.742087, 16.002, 22.2607 ], [ 0.740232, 15.8806, 20.4783 ], [ 1.66578, 14.4078, 22.6711 ], [ 2.98683, 7.23856, 11.1484 ], [ 4.43485, 6.49451, 10.2912 ], [ 3.74948, 7.50338, 12.9399 ], [ 5.46148, 16.338, 11.4118 ], [ 7.10804, 15.6434, 12.139 ], [ 5.13252, 18.4506, 11.3032 ], [ 20.7687, 6.7683, 10.3593 ], [ 22.5962, 7.04729, 10.6966 ], [ 20.4133, 7.20184, 8.51329 ], [ 20.4836, 14.5276, 8.40296 ], [ 20.0586, 13.0335, 9.33246 ], [ 19.031, 14.6315, 7.79607 ], [ 4.34291, 8.77631, 6.37573 ], [ 3.77363, 10.5595, 6.196 ], [ 2.65261, 8.0979, 6.57056 ], [ 15.5109, 17.7276, 13.0188 ], [ 17.186, 17.2762, 13.6445 ], [ 14.5369, 18.3693, 14.3622 ], [ 20.3814, 22.0743, 16.0169 ], [ 20.1248, 21.237, 14.3609 ], [ 22.198, 21.9692, 16.2613 ], [ 2.83876, 14.1719, 7.01184 ], [ 1.91574, 15.6767, 7.65185 ], [ 4.29121, 14.5377, 8.20281 ], [ 9.46868, 9.06999, 5.91719 ], [ 10.5934, 7.41502, 5.58819 ], [ 7.63658, 8.65225, 6.70494 ], [ 17.1226, 21.204, 3.75248 ], [ 17.8359, 19.4994, 3.49988 ], [ 18.4312, 21.8445, 4.92048 ], [ 22.3038, 3.93328, 22.5997 ], [ 21.5483, 2.45034, 22.2896 ], [ 22.7263, 4.3863, 20.9543 ], [ 5.02422, 4.60181, 1.97288 ], [ 4.17664, 2.98132, 1.72884 ], [ 4.29776, 5.42108, 0.534545 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10238796682051640724979028561046675644756570853989179251749643266465232299503470693102454384662856772600478237070945489763560546936044879228352082185757599
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.0379344, -0.0294756, 0.0178632 ], [ 0.00168226, 0.00509552, 0.00443333 ], [ -0.0460318, 0.0345902, -0.0360597 ], [ -0.040049, -0.144249, -0.0121338 ], [ 0.0335751, 0.00402532, 0.0795102 ], [ 0.0274831, 0.134242, -0.0683503 ], [ -0.0166974, 0.0129868, -0.0165539 ], [ 0.0169981, -0.00627435, 0.0344573 ], [ -0.00426542, -0.00074853, -0.00600842 ], [ -0.0429097, 0.0276491, 0.0952719 ], [ 0.0131958, -0.023457, -0.103812 ], [ 0.0225407, -0.00250884, 0.0123319 ], [ 0.0117753, -0.00572857, -0.0343072 ], [ -0.0143749, -0.00800634, 0.00008037 ], [ 0.0138683, 0.00498192, 0.0436425 ], [ 0.0118607, -0.0264754, 0.0160003 ], [ 0.00511597, 0.0122253, 0.00112633 ], [ -0.00911669, 0.0218407, -0.0035428 ], [ 0.0388297, 0.210049, -0.056305 ], [ 0.0102629, -0.101191, 0.0731629 ], [ -0.0455383, -0.0746156, -0.0234497 ], [ 0.0051639, -0.0294822, -0.020397 ], [ 0.00261723, -0.00004514, -0.00902345 ], [ 0.00178864, 0.0137159, 0.0137817 ], [ 0.00396636, -0.0568987, 0.0933416 ], [ -0.00377907, 0.0603306, -0.072877 ], [ 0.00254194, 0.0019313, -0.0123894 ], [ 0.0292378, 0.0352408, 0.0362455 ], [ -0.00975521, -0.0336377, -0.0341838 ], [ -0.00090393, -0.00368342, 0.00639314 ], [ 0.00605689, -0.022087, -0.0218801 ], [ -0.0225659, 0.036018, 0.008429 ], [ 0.0126687, -0.00695914, 0.00263202 ], [ -0.0416251, 0.022473, -0.0145424 ], [ 0.00493887, 0.00973712, 0.0381153 ], [ 0.0254613, -0.00488186, -0.0242565 ], [ -0.0439163, 0.0231107, -0.0371428 ], [ 0.00753559, 0.0139169, 0.00529359 ], [ 0.00241867, 0.0223321, 0.0169242 ], [ 0.00803239, -0.0393869, -0.0574073 ], [ 0.00622167, 0.0421722, 0.0723733 ], [ -0.00984598, -0.005207, -0.00523911 ], [ 0.0202204, -0.0432438, -0.00370744 ], [ -0.0308789, 0.0240545, 0.0051433 ], [ 0.0106414, 0.0129379, 0.0111623 ], [ 0.00540393, -0.0416523, 0.00420964 ], [ -0.0211506, 0.00688257, 0.00196817 ], [ 0.014567, 0.0431094, -0.00702322 ], [ 0.0226664, 0.00598291, 0.00883127 ], [ -0.00348868, -0.0290285, 0.0152708 ], [ -0.0234128, 0.0193643, -0.0291944 ], [ -0.00867183, -0.0147098, 0.0386415 ], [ 0.00229978, 0.0208383, -0.00450341 ], [ 0.0172216, -0.0265228, 0.0156992 ], [ -0.0214351, 0.0263806, 0.0186072 ], [ 0.0103938, -0.0226188, -0.031003 ], [ 0.0190626, -0.0012609, -0.00819768 ], [ -0.00724809, -0.00840726, 0.0356558 ], [ -0.00628516, 0.00958956, -0.032605 ], [ 0.0189323, 0.00694405, 0.0222991 ], [ -0.0179255, -0.0113303, -0.0218465 ], [ 0.00105729, -0.0115133, 0.0159489 ], [ 0.0084819, 0.0152972, 0.0162019 ], [ 0.0422126, -0.0209393, -0.00624595 ], [ -0.0288782, 0.0223127, 0.00451824 ], [ -0.0114272, 0.00332326, -0.00999706 ], [ -0.00625351, 0.014555, -0.0113403 ], [ -0.0268094, -0.0150652, 0.0195419 ], [ 0.0194196, 0.0107307, -0.00943584 ], [ -0.0496166, 0.020814, -0.00470708 ], [ -0.0102736, -0.00828621, 0.026537 ], [ 0.0064346, -0.0145641, -0.0107601 ], [ 0.0267973, 0.00002565, -0.0360983 ], [ 0.00779276, 0.0112559, 0.00062796 ], [ -0.0259307, -0.00265086, 0.042539 ], [ -0.099431, 0.0433353, 0.0127909 ], [ 0.10525, -0.0387536, -0.00921745 ], [ -0.00787522, 0.0109949, 0.0222425 ], [ 0.00423507, 0.00566117, 0.00323873 ], [ -0.0039446, -0.00846732, -0.00630828 ], [ 0.0217895, 0.00181379, 0.00297411 ], [ 0.0307867, 0.0287463, -0.0706723 ], [ 0.0231452, 0.00220606, 0.0139022 ], [ -0.0417765, -0.0155292, 0.0030218 ], [ 0.0105104, -0.0180496, -0.0499034 ], [ 0.00591276, 0.0260192, 0.00569111 ], [ -0.0004331, -0.00183969, 0.0208304 ], [ 0.042922, -0.0122387, -0.00039146 ], [ -0.0314186, 0.00512829, 0.011896 ], [ -0.00629831, 0.0192424, -0.0121426 ], [ 0.0136903, -0.0449793, -0.00379402 ], [ 0.010853, -0.0147661, 0.0178283 ], [ 0.0002558, -0.00530389, 0.00241152 ], [ -0.0025438, 0.0134052, -0.0386846 ], [ 0.00181098, -0.00862336, 0.0475585 ], [ -0.0045194, -0.0052293, -0.00883645 ], [ -0.027697, -0.00280939, -0.0362308 ], [ 0.0247664, 0.00574557, 0.0178942 ], [ 0.00366111, 0.0000698, 0.0143302 ], [ -0.047027, -0.0179519, -0.0089804 ], [ 0.017714, 0.00155502, 0.00901099 ], [ 0.0164154, 0.0125198, 0.004676 ], [ 0.0333505, -0.017865, -0.0287896 ], [ 0.0119989, -0.0105559, 0.023197 ], [ -0.0319785, 0.0156228, -0.00204177 ], [ -0.0355116, -0.0144686, 0.0394338 ], [ 0.00320828, 0.0152802, -0.00993604 ], [ 0.0118849, -0.00831922, -0.00860642 ], [ -0.00721211, 0.0145141, -0.0141172 ], [ -0.00672626, 0.0180124, -0.011301 ], [ 0.00912164, -0.0302678, 0.0248268 ], [ 0.0258114, -0.00479117, 0.0237898 ], [ 0.00677154, 0.0119097, -0.0105523 ], [ -0.0480843, 0.0402819, 0.0100553 ], [ 0.0200523, -0.0305682, 0.0262697 ], [ -0.0019984, 0.0153707, 0.0060138 ], [ -0.0180736, 0.0174513, -0.0097192 ], [ -0.0152616, 0.0197738, -0.0015959 ], [ 0.00602009, -0.0116152, -0.00895425 ], [ 0.0019206, -0.0151097, 0.0103001 ], [ -0.0405351, -0.0522455, -0.0555436 ], [ 0.0287123, -0.0178461, 0.0174672 ], [ 0.0363679, 0.0825098, 0.0128428 ], [ -0.0111578, 0.0206628, -0.0317428 ], [ -0.00202675, -0.0167869, 0.0310522 ], [ 0.0269549, -0.00763413, -0.0101394 ], [ -0.00482508, 0.0130849, 0.0153927 ], [ 0.00255978, -0.0155707, -0.0198405 ], [ 0.0000584, -0.0044138, 0.00284039 ], [ 0.107308, -0.0130744, 0.0716283 ], [ -0.0254501, -0.0136677, -0.0992658 ], [ -0.0495187, 0.044059, 0.00061465 ], [ 0.0123236, -0.0265617, -0.0689516 ], [ 0.00663534, 0.00777036, 0.0338875 ], [ -0.0148015, 0.0137823, 0.0133707 ], [ 0.136865, -0.0223823, -0.0731678 ], [ -0.0554228, -0.00691369, 0.0044048 ], [ -0.097082, 0.0126189, 0.0438606 ], [ -0.103446, -0.135036, 0.0406711 ], [ 0.0109329, 0.0166837, -0.0316211 ], [ 0.106417, 0.112931, 0.0181835 ], [ 0.0801008, 0.179145, 0.136129 ], [ -0.0436081, -0.085632, -0.00606562 ], [ -0.0481324, -0.117543, -0.106727 ], [ 0.035324, -0.02302, 0.00342109 ], [ -0.00208982, 0.00390437, -0.0126122 ], [ -0.0348457, -0.0355144, 0.00275344 ], [ 0.018212, 0.0108181, -0.0291505 ], [ -0.00406493, 0.00003648, 0.0240936 ], [ -0.00958738, -0.0147364, 0.00908027 ], [ 0.0230615, -0.116333, -0.0490533 ], [ -0.0146431, 0.137466, 0.037283 ], [ 0.00014774, -0.0344134, -0.0152366 ], [ 0.00492287, -0.0323542, 0.0454284 ], [ -0.00368556, 0.00058924, -0.0455952 ], [ -0.0226937, 0.0223781, -0.00793093 ], [ 0.0168103, 0.00114358, 0.00324575 ], [ -0.014089, 0.00936259, 0.00002021 ], [ -0.00178323, -0.00400053, 0.00948624 ], [ 0.00828837, 0.0424492, -0.00457248 ], [ -0.0317636, 0.0311185, -0.0146369 ], [ 0.0273891, -0.0681864, -0.00061852 ], [ -0.0199961, 0.0331285, -0.0153008 ], [ -0.00132625, -0.00385311, -0.00923005 ], [ 0.00963471, -0.0263602, 0.0413694 ], [ 0.16457, -0.0306974, 0.0527127 ], [ 0.0158148, -0.00582444, 0.0227974 ], [ -0.190229, 0.0342968, -0.09156 ], [ -0.0237027, 0.0389777, -0.0061025 ], [ 0.0216408, -0.0233406, 0.00308093 ], [ 0.0177683, -0.0137342, 0.0078446 ], [ 0.0138844, -0.0101385, -0.0153174 ], [ -0.0149455, -0.0006287, -0.00474324 ], [ -0.00391389, 0.00599325, 0.0144333 ], [ -0.00436509, -0.0149708, -0.0117251 ], [ 0.00540165, 0.0171257, 0.021302 ], [ -0.0164232, -0.00675239, -0.0110191 ], [ 0.0219113, 0.0484197, 0.0391425 ], [ -0.00602234, -0.0247596, -0.0136138 ], [ -0.00952757, -0.0111356, -0.01939 ], [ -0.0133218, -0.0763405, 0.0247443 ], [ -0.053835, 0.0500459, 0.0105741 ], [ 0.0523908, -0.00261469, -0.0317542 ], [ 0.00153502, -0.0476294, -0.002391 ], [ -0.00526469, 0.0128832, -0.00403803 ], [ -0.0006803, 0.017847, -0.00761377 ], [ 0.0208752, 0.0520399, 0.0451821 ], [ -0.039964, -0.0710319, -0.00101626 ], [ 0.0093541, 0.0317916, -0.0367271 ], [ 0.00101725, -0.0337149, -0.0162842 ], [ 0.00849919, 0.00591085, 0.0102513 ], [ -0.00435153, 0.0252379, 0.00290391 ] ]
null
[]
null
null
null
-1,102.23321
null
0.048128
0.238831
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:11:56
98538905888923394060420094458471779450006999058452061835337222970726416903893231936504033086193279153166196939861053075901863213204176585049781695071302
PO_9853890588892339406042009
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
5174579377884160178611905162219284192471075375172728083062191271027734016209916897387481632371407644712182327141888993644267572776839810414294394884880656
CO_5174579377884160178611905
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.59389, 0, 0 ], [ -0.000001, 24.59389, 0 ], [ -0.000001, -0.000001, 24.59389 ] ]
[ [ 23.4519, -3.35501, -30.7399 ], [ 21.7967, -2.7664, -30.9829 ], [ 23.7209, -5.25815, -31.5903 ], [ 47.4959, 46.5998, -0.856174 ], [ 48.6953, 47.9639, -0.380076 ], [ 48.0396, 46.2746, -2.58945 ], [ 12.7476, 2.4581, 15.0989 ], [ 13.688, 3.21433, 16.6372 ], [ 12.3995, 0.57754, 15.3996 ], [ -6.41997, -9.7518, -1.9547 ], [ -4.86997, -9.63848, -2.30437 ], [ -5.95503, -8.41495, -0.77992 ], [ 5.42768, 32.0829, 18.0078 ], [ 6.28643, 32.6144, 19.9596 ], [ 6.95993, 32.3074, 17.1797 ], [ -5.54274, 9.7267, 6.69506 ], [ -6.1391, 8.70603, 8.34249 ], [ -6.37164, 8.84007, 5.05701 ], [ 45.8639, 28.2757, 14.1067 ], [ 47.4382, 27.7256, 13.5928 ], [ 44.6648, 27.2964, 13.3405 ], [ -2.79113, -32.4232, 7.2085 ], [ -1.89129, -31.5541, 5.61878 ], [ -4.3384, -33.0359, 6.68377 ], [ 31.894, -34.1978, 17.6692 ], [ 30.7433, -34.327, 16.0167 ], [ 31.0852, -35.7021, 18.5758 ], [ 9.27673, -27.7863, -24.9358 ], [ 11.2615, -27.7471, -25.0578 ], [ 8.92961, -29.4042, -24.041 ], [ -9.97963, -0.115025, 7.48973 ], [ -10.4038, 1.0858, 6.00913 ], [ -11.3408, 0.08507, 8.55995 ], [ -10.8952, 28.1023, 52.5129 ], [ -13.097, 28.0413, 52.851 ], [ -10.5002, 27.063, 51.2408 ], [ 12.4962, -33.4732, -15.6779 ], [ 13.778, -33.7875, -17.1523 ], [ 10.9095, -34.6989, -16.436 ], [ 29.1169, 15.4193, 38.0425 ], [ 27.5315, 15.8086, 38.6261 ], [ 28.8463, 14.0146, 37.0084 ], [ 1.0163, 1.45796, 1.04201 ], [ 0.733782, 1.91572, 2.89246 ], [ 2.94005, 1.44932, 0.73991 ], [ -30.7387, 21.5535, 30.5725 ], [ -32.4296, 22.3112, 31.0474 ], [ -30.6974, 19.6133, 31.1852 ], [ -34.0137, 11.3969, 24.3727 ], [ -35.445, 10.8428, 23.0121 ], [ -32.9052, 12.8522, 23.6905 ], [ -21.1612, 64.9001, -20.0821 ], [ -21.1992, 65.1278, -18.1657 ], [ -21.5692, 63.0425, -20.4661 ], [ 68.0592, 21.8516, 39.8828 ], [ 67.2275, 23.4682, 39.4798 ], [ 67.1544, 20.61, 40.7926 ], [ 57.7268, -19.8612, 3.53239 ], [ 57.2708, -20.7038, 5.19671 ], [ 56.862, -21.1058, 2.5429 ], [ 28.7292, 18.2107, -15.7635 ], [ 30.4911, 18.4886, -16.0824 ], [ 28.5634, 17.4367, -14.1994 ], [ -14.9506, 6.82623, 63.5469 ], [ -13.8802, 8.52931, 63.5619 ], [ -13.4514, 5.6497, 63.5701 ], [ 6.29799, 1.7032, -0.02264 ], [ 5.81758, 2.3133, -1.58503 ], [ 6.93818, 0.107052, -0.371793 ], [ 45.2448, 3.29006, 25.8855 ], [ 44.3587, 4.47605, 26.7989 ], [ 46.1066, 2.36893, 27.3807 ], [ -1.02544, 60.6637, 31.7969 ], [ -2.28065, 59.6432, 31.4949 ], [ -1.13602, 62.4086, 31.6137 ], [ 12.8196, 35.7171, 13.3063 ], [ 12.1848, 35.8092, 11.5781 ], [ 14.7015, 36.225, 13.2658 ], [ -16.8919, 20.6038, 19.5223 ], [ -17.0076, 18.6445, 19.1978 ], [ -16.6426, 20.7253, 21.144 ], [ 32.1864, 34.3707, 52.3064 ], [ 32.5279, 32.6223, 52.6695 ], [ 30.2831, 34.5981, 52.3181 ], [ 11.556, 34.7822, 19.2383 ], [ 12.4971, 35.1744, 17.6346 ], [ 12.3703, 33.2693, 19.1733 ], [ 3.42551, -26.0148, 17.4638 ], [ 2.04843, -26.5779, 18.1752 ], [ 4.67718, -26.9975, 18.0644 ], [ -0.52757, 19.2203, 3.00299 ], [ 1.09325, 18.2171, 2.89017 ], [ -0.880753, 19.7788, 1.35041 ], [ 1.62551, 1.55769, 12.938 ], [ 1.55474, 0.736175, 11.3479 ], [ 2.63761, 0.848479, 14.3006 ], [ -34.9541, 54.3294, -30.093 ], [ -32.9955, 54.7243, -30.5583 ], [ -34.7161, 53.1147, -28.5678 ], [ 6.23054, 51.5976, -16.8759 ], [ 5.90439, 53.103, -15.8647 ], [ 4.60692, 50.8221, -16.7093 ], [ -36.4756, 39.5815, 2.7765 ], [ -36.2882, 38.0573, 1.7579 ], [ -38.3458, 40.1513, 2.90538 ], [ 19.7174, 35.1488, 18.689 ], [ 19.053, 35.7899, 16.9984 ], [ 19.1767, 33.1498, 18.6141 ], [ -15.724, -12.6629, 7.75724 ], [ -16.0052, -13.4185, 6.36152 ], [ -17.5689, -12.6586, 8.93407 ], [ -45.5826, 3.02758, 20.2866 ], [ -45.8701, 1.6289, 19.0766 ], [ -45.1556, 4.42034, 18.9835 ], [ -20.7476, -13.91, 35.109 ], [ -20.4902, -15.7602, 35.6321 ], [ -22.0625, -13.8947, 34.1243 ], [ 17.6805, 14.812, 29.9923 ], [ 17.3199, 13.103, 30.5589 ], [ 16.4678, 14.4481, 28.628 ], [ -22.6339, -1.14976, 32.9811 ], [ -22.0364, -2.7495, 33.3332 ], [ -23.96, -1.25288, 31.5935 ], [ 42.9637, 7.79353, 36.5282 ], [ 41.4632, 7.00378, 37.089 ], [ 44.4069, 6.27218, 36.7785 ], [ -8.66327, -30.8108, -5.65836 ], [ -7.75989, -32.2086, -4.4485 ], [ -9.89624, -31.913, -6.26805 ], [ 54.1924, -19.1123, -12.9856 ], [ 55.6503, -18.5477, -12.3855 ], [ 53.1942, -20.7427, -12.3478 ], [ 9.67922, -0.424516, 10.5603 ], [ 9.59957, -0.915844, 12.5761 ], [ 8.47693, 1.02758, 10.5083 ], [ -34.6931, -2.86552, 46.9365 ], [ -34.3241, -4.13252, 45.5564 ], [ -33.4954, -3.66629, 48.0801 ], [ 12.229, -7.67632, -8.57439 ], [ 10.5749, -8.42153, -7.70145 ], [ 12.2858, -8.44818, -10.1944 ], [ 20.5746, 17.3759, 12.6794 ], [ 19.6245, 18.5337, 13.469 ], [ 21.0886, 17.2337, 11.0021 ], [ 10.6916, 22.021, -9.29811 ], [ 9.8431, 22.1835, -7.88288 ], [ 11.4796, 20.4891, -9.77493 ], [ 22.5546, 48.9376, 29.4907 ], [ 21.1992, 48.2827, 30.5652 ], [ 22.8164, 47.3649, 28.8552 ], [ -7.2457, 7.34744, 2.45449 ], [ -8.37589, 8.95429, 1.70221 ], [ -8.74279, 6.26991, 2.86997 ], [ 17.04, -23.3805, 12.4671 ], [ 16.3142, -23.3797, 10.5823 ], [ 15.3381, -22.8909, 13.128 ], [ -0.306387, 16.412, 40.6751 ], [ -0.924254, 15.4519, 42.2126 ], [ -1.54497, 16.4645, 39.3458 ], [ 42.9085, 44.539, 0.656641 ], [ 44.063, 45.6146, 0.189788 ], [ 42.8864, 44.7675, 2.62515 ], [ 23.1094, 13.792, -28.9616 ], [ 24.5159, 13.1547, -28.2916 ], [ 22.1001, 12.3849, -29.7537 ], [ -16.3171, 42.4431, 3.1459 ], [ -18.0472, 41.7488, 3.28043 ], [ -16.2796, 43.6098, 4.80928 ], [ 8.81709, -29.5263, 32.6392 ], [ 10.2313, -30.7274, 32.6081 ], [ 9.29511, -27.7917, 33.8129 ], [ 2.54704, 34.947, 3.22123 ], [ 1.11555, 35.2761, 4.28187 ], [ 1.58241, 34.8246, 1.6271 ], [ -6.78249, -11.6306, 13.7416 ], [ -5.69112, -13.0128, 12.7529 ], [ -5.81684, -10.0653, 13.2858 ], [ -5.25037, 5.54967, 18.339 ], [ -4.30925, 4.90176, 19.8192 ], [ -4.54595, 5.20146, 16.9045 ], [ 26.3244, -14.564, -1.78805 ], [ 25.6085, -16.1675, -2.43366 ], [ 27.9743, -14.1817, -2.43607 ], [ 23.413, 4.60462, 46.4486 ], [ 22.5735, 3.64481, 48.0533 ], [ 25.2196, 3.81162, 46.1182 ], [ 16.3154, 26.5113, 47.9659 ], [ 17.9864, 26.1737, 48.2627 ], [ 15.8133, 24.695, 47.4451 ], [ -17.5139, 10.4021, 22.1865 ], [ -15.5419, 10.7188, 21.7503 ], [ -17.5231, 10.3856, 23.7383 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3735475316638677505787475119006157923986483366440809743648253039519579330179715158378243582585679010894328457741491451481980351446599717490172054710434150
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.0398386, -0.0721222, -0.00776922 ], [ -0.0225624, 0.00180977, -0.0158486 ], [ -0.0145589, 0.0649691, 0.0215701 ], [ 0.0234568, 0.0159769, -0.0139738 ], [ -0.0166168, -0.00422351, 0.00769687 ], [ -0.0105011, -0.00614935, -0.0016245 ], [ 0.0194572, -0.0296606, 0.0194049 ], [ -0.0268183, -0.0152866, -0.0193535 ], [ 0.00512297, 0.0435362, -0.00224879 ], [ -0.144415, 0.0352314, 0.0555476 ], [ 0.194475, -0.0365962, -0.0827331 ], [ -0.0443996, 0.0163307, 0.0262049 ], [ 0.010411, 0.0192699, 0.10977 ], [ -0.0449128, -0.0173536, -0.0745667 ], [ 0.0319472, -0.00420993, -0.0342964 ], [ -0.0518926, -0.0569724, 0.0154598 ], [ 0.019446, 0.034919, -0.058959 ], [ 0.0240335, 0.011946, 0.043848 ], [ -0.00054961, 0.0570917, 0.0249963 ], [ 0.0463118, -0.0169647, -0.00938044 ], [ -0.0448626, -0.040993, -0.0245477 ], [ 0.080585, 0.0474223, -0.0192872 ], [ -0.0329472, -0.0254913, 0.045809 ], [ -0.0374724, -0.0207167, -0.0242114 ], [ -0.058292, -0.0475048, -0.0191303 ], [ 0.0355782, 0.0167015, 0.0350783 ], [ 0.0310941, 0.0386261, -0.0124454 ], [ 0.0566139, -0.0121882, 0.00407275 ], [ -0.0593151, 0.00078958, -0.00536454 ], [ 0.00160979, 0.0201359, 0.00128571 ], [ 0.0232985, 0.0335891, -0.0588077 ], [ 0.0143989, -0.0210503, 0.0285037 ], [ -0.0435778, -0.00475499, 0.0297556 ], [ -0.100534, 0.0416301, 0.0994893 ], [ 0.0803631, 0.0157362, -0.0272039 ], [ 0.0185734, -0.0517944, -0.0739185 ], [ -0.0235871, -0.0545644, -0.0800678 ], [ -0.0383653, 0.0142944, 0.0468403 ], [ 0.0556678, 0.0366932, 0.031765 ], [ 0.047673, 0.0134567, -0.00599061 ], [ -0.0548221, 0.015776, 0.0301449 ], [ -0.00020824, -0.0366802, -0.0182061 ], [ 0.0430222, 0.00610567, 0.0371429 ], [ 0.0136139, -0.0150972, -0.0513745 ], [ -0.0423203, 0.0031051, 0.0127589 ], [ -0.0209422, -0.0719911, 0.0205651 ], [ 0.0252377, -0.0151166, -0.0009501 ], [ -0.00373377, 0.0785553, -0.0166272 ], [ -0.049489, -0.00537293, -0.0487561 ], [ 0.0660476, 0.0275102, 0.0474281 ], [ -0.0212825, -0.0374202, 0.00394619 ], [ -0.0140866, -0.041043, 0.0198878 ], [ 0.00274416, 0.00337648, -0.0396891 ], [ 0.0143722, 0.044166, 0.00773042 ], [ 0.0219624, 0.0166304, -0.0111884 ], [ -0.00250414, -0.0299571, 0.0029032 ], [ -0.0261264, 0.00442581, 0.0150261 ], [ 0.00858928, -0.0351506, 0.0540484 ], [ 0.00220059, 0.0232836, -0.0187231 ], [ -0.00751701, -0.00161821, -0.0304055 ], [ -0.0291156, 0.0112127, -0.0321358 ], [ 0.0204356, 0.00648081, 0.00348435 ], [ 0.00425139, -0.0123139, 0.0356953 ], [ 0.0711118, 0.041955, -0.00042362 ], [ -0.0396924, -0.048665, -0.00603115 ], [ -0.0392621, 0.00709483, 0.00177015 ], [ -0.00495604, 0.00934732, 0.0496571 ], [ -0.016483, 0.0254473, -0.0481956 ], [ 0.0221271, -0.0407626, -0.00032301 ], [ 0.0502229, -0.0617519, 0.039935 ], [ -0.0319031, 0.0456894, 0.00877103 ], [ -0.0217105, 0.0107444, -0.0478574 ], [ 0.15075, 0.0355236, 0.0307189 ], [ -0.115792, -0.0575145, -0.0253044 ], [ -0.0270158, 0.0287539, -0.00480722 ], [ 0.0354734, 0.00632227, -0.00898909 ], [ 0.00790064, 0.00425016, 0.0115187 ], [ -0.0426908, -0.00377133, -0.00199472 ], [ -0.0335067, -0.0802366, -0.148343 ], [ 0.00137522, 0.0618291, 0.00599837 ], [ 0.0274345, 0.0162382, 0.133443 ], [ -0.0284468, 0.0165475, -0.00230789 ], [ -0.00393946, -0.00602294, -0.00517455 ], [ 0.0348002, -0.00926604, 0.00541519 ], [ 0.0126374, 0.0525087, -0.0431158 ], [ -0.0301089, 0.0289582, 0.0214609 ], [ 0.018865, -0.0838926, 0.0284836 ], [ 0.0497081, 0.0896059, -0.0780463 ], [ -0.115772, -0.0428345, 0.0440529 ], [ 0.0688107, -0.0429937, 0.0263334 ], [ 0.0419431, -0.0357491, 0.0351256 ], [ -0.0294686, 0.0167388, 0.00959355 ], [ -0.0105348, 0.0131017, -0.0304733 ], [ 0.00677321, 0.0430076, 0.0276817 ], [ 0.00827246, -0.0296061, -0.0120675 ], [ -0.0101349, -0.0169497, -0.0155887 ], [ 0.0662757, -0.0188698, 0.0225045 ], [ -0.0554409, -0.01664, 0.0203478 ], [ -0.00171339, 0.0347444, -0.0368201 ], [ 0.00183406, 0.0150073, 0.00632793 ], [ 0.00515529, 0.00419382, 0.00147063 ], [ -0.00608913, -0.0195546, -0.0090878 ], [ -0.0377277, 0.00612887, 0.00296578 ], [ -0.00751454, 0.0106143, 0.00548014 ], [ 0.0474413, -0.0145061, -0.00468335 ], [ -0.0403514, -0.0435371, -0.0504041 ], [ 0.0140168, -0.00963061, 0.0387712 ], [ 0.0308849, 0.0608542, 0.00549844 ], [ -0.0427084, 0.0864171, 0.211819 ], [ -0.0369013, -0.0758614, -0.148066 ], [ 0.0777581, -0.00841948, -0.0585117 ], [ 0.0047206, 0.0200847, -0.0538788 ], [ 0.00550256, 0.00107495, 0.0184521 ], [ -0.00201793, -0.0182016, 0.0375107 ], [ 0.115407, -0.0356001, 0.0876805 ], [ -0.0076517, 0.0385712, -0.0107741 ], [ -0.107465, 0.00152699, -0.0800648 ], [ -0.0438306, -0.033201, -0.0236927 ], [ 0.0287107, -0.00505839, 0.0281767 ], [ 0.00714524, 0.0372467, -0.00472441 ], [ -0.0431742, 0.0494952, -0.033852 ], [ 0.0162963, -0.0483877, 0.00470204 ], [ 0.0285586, 0.00406577, 0.0317384 ], [ 0.0696959, -0.0535728, -0.00274266 ], [ -0.0136027, -0.00641478, 0.0045019 ], [ -0.0536377, 0.0586372, -0.0018694 ], [ 0.0680701, -0.0440516, 0.0654138 ], [ -0.0222293, 0.0538484, -0.0364473 ], [ -0.0357668, -0.011952, -0.0298919 ], [ -0.125939, -0.0608173, -0.0471485 ], [ 0.0900922, 0.0132066, 0.0576761 ], [ 0.0328635, 0.0525432, -0.00319402 ], [ -0.0187793, 0.00186569, 0.0811038 ], [ 0.0126328, 0.00885667, -0.0672299 ], [ 0.0160188, -0.0264711, -0.0144374 ], [ 0.0106666, -0.0219349, -0.00826521 ], [ -0.0143625, 0.0205971, 0.00020312 ], [ -0.00064354, 0.00715124, 0.0163693 ], [ -0.0581116, -0.0171306, 0.0349201 ], [ 0.0486569, 0.0189004, -0.032879 ], [ 0.00095701, -0.0121804, -0.00972648 ], [ 0.0439303, -0.0942683, 0.0165843 ], [ -0.0403611, 0.0747163, 0.00870579 ], [ -0.00250301, 0.0230107, -0.038999 ], [ 0.0538326, 0.0443428, -0.119126 ], [ -0.0555549, -0.0167996, 0.102642 ], [ -0.0015036, -0.0222954, 0.0198097 ], [ -0.0191826, 0.0379334, 0.0454694 ], [ -0.00934578, 0.0188778, 0.0045534 ], [ 0.0276196, -0.0597919, -0.0491947 ], [ -0.0739965, 0.054387, -0.00888446 ], [ 0.0503747, -0.0482635, 0.0102227 ], [ 0.0211957, 0.00121447, -0.00275682 ], [ -0.0576867, 0.0158275, -0.0711118 ], [ 0.0426421, -0.010556, 0.0510337 ], [ 0.0170116, 0.0007772, 0.0171774 ], [ 0.00880166, 0.00252976, 0.0256975 ], [ 0.00745153, 0.00426701, -0.020016 ], [ -0.0114698, -0.0000975, 0.00006037 ], [ -0.0893311, -0.0810551, 0.0971038 ], [ 0.0963289, 0.0824795, -0.0410517 ], [ -0.0033129, -0.00360597, -0.0544875 ], [ -0.0838249, 0.0333172, -0.0485127 ], [ 0.0717069, -0.0414129, 0.0376499 ], [ 0.00758091, 0.00535952, 0.0167389 ], [ -0.0227753, 0.0272405, 0.0521577 ], [ 0.0145693, -0.00056508, -0.00075809 ], [ 0.00533194, -0.0335525, -0.0480081 ], [ 0.0222678, 0.0495298, 0.0300716 ], [ -0.00080133, 0.0093378, 0.0120498 ], [ -0.0170175, -0.0538379, -0.0449489 ], [ -0.0284385, 0.00714513, -0.0185477 ], [ -0.001592, -0.00246862, 0.0289579 ], [ 0.0257597, -0.0035157, -0.00462263 ], [ 0.0574504, -0.0363926, -0.042013 ], [ -0.0433707, 0.0419628, 0.0349193 ], [ -0.0165546, -0.01365, 0.0077809 ], [ -0.0762019, 0.0339241, 0.139886 ], [ 0.00731906, 0.00504452, -0.0178795 ], [ 0.0704689, -0.0384017, -0.116981 ], [ -0.0203867, -0.0083427, -0.00259773 ], [ 0.0143091, 0.0180703, 0.00374343 ], [ -0.00061369, -0.0123149, -0.00569495 ], [ 0.0166064, -0.0460802, 0.0300591 ], [ 0.0342635, 0.0395837, -0.0492537 ], [ -0.0565609, 0.0204668, 0.0101807 ], [ -0.0635334, -0.0475339, -0.0275772 ], [ 0.058305, 0.00851608, 0.0168965 ], [ -0.00587584, 0.0387586, 0.00513293 ], [ 0.0821842, 0.0179465, -0.251363 ], [ -0.0757108, -0.0120607, 0.00479786 ], [ -0.00295524, -0.00787134, 0.24501 ] ]
null
[]
null
null
null
-1,103.38884
null
0.065077
0.265065
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:05:28
8599885940382203166111169010582372058111922193142735031135603556218657997667451434679799992269360995235877372970108022971983457779324471735975717298851592
PO_8599885940382203166111169
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
5189495307955019239601411707504441089571242115105920813503851701932448778960291228106511727158029266239213777231870152887179302931171992013794720118122699
CO_5189495307955019239601411
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 25.05901, 0, 0 ], [ -0.000001, 25.05901, 0 ], [ -0.000001, -0.000001, 25.05901 ] ]
[ [ 8.27625, 4.14501, 24.1126 ], [ 7.50772, 2.82104, 24.8317 ], [ 7.3496, 5.40174, 24.8635 ], [ 16.379, 2.31173, 3.50023 ], [ 16.2573, 1.14424, 4.71949 ], [ 17.9787, 2.21803, 2.93811 ], [ 20.1096, 21.0057, 2.67541 ], [ 21.3626, 21.2298, 1.53305 ], [ 18.7699, 21.4451, 1.71866 ], [ 2.91238, 8.05302, 3.36219 ], [ 4.31905, 7.91598, 4.35461 ], [ 1.83772, 9.00833, 4.20555 ], [ 1.50347, 4.95029, 19.8786 ], [ 2.93701, 4.26071, 19.3558 ], [ 0.459876, 4.39536, 21.0867 ], [ 24.1968, 14.3735, 4.81974 ], [ 25.5418, 15.148, 4.23915 ], [ 23.3101, 13.7883, 3.5346 ], [ 2.52711, 15.7932, 10.9553 ], [ 1.00338, 15.6995, 11.8515 ], [ 2.68792, 16.9425, 12.2185 ], [ 6.48134, 9.0843, 15.4914 ], [ 5.45215, 10.0953, 16.3197 ], [ 7.84018, 8.83175, 16.512 ], [ 4.33946, 16.1274, 0.32696 ], [ 4.54638, 14.3442, 0.014027 ], [ 5.01692, 15.6873, 1.82192 ], [ 20.5328, 12.6496, 8.81059 ], [ 21.8888, 13.3025, 7.84277 ], [ 18.8554, 12.7463, 8.15564 ], [ 14.4439, 13.3441, 22.5552 ], [ 14.6723, 13.0466, 20.771 ], [ 12.603, 12.9948, 22.8405 ], [ 9.45279, 12.1006, 24.1108 ], [ 9.87361, 12.5211, 25.7085 ], [ 8.07589, 10.9122, 23.7668 ], [ 13.6779, 6.55197, 2.87868 ], [ 14.8367, 5.51507, 3.56738 ], [ 14.7424, 7.20928, 1.55767 ], [ 5.02316, 9.73437, 23.4647 ], [ 3.96222, 9.76889, 22.036 ], [ 4.41546, 9.05064, 24.9167 ], [ 11.6011, 8.75426, 17.3217 ], [ 12.3609, 7.96039, 18.5247 ], [ 12.1919, 8.48952, 15.7335 ], [ 12.026, 18.45, 12.3485 ], [ 12.8364, 18.1105, 13.7856 ], [ 11.9683, 17.0409, 11.4277 ], [ 4.01169, 4.68629, 12.5108 ], [ 3.0055, 6.0665, 12.1742 ], [ 5.38253, 5.39837, 13.4075 ], [ 12.8856, 19.6167, 18.1063 ], [ 11.1651, 19.6048, 18.763 ], [ 13.2263, 17.9485, 17.7911 ], [ 23.5269, 8.03402, 16.7555 ], [ 22.5148, 6.91189, 15.9408 ], [ 24.0939, 6.65219, 17.7059 ], [ 4.90093, 22.8792, 24.194 ], [ 3.96837, 20.7372, 23.4255 ], [ 5.13138, 22.2504, 25.7634 ], [ 10.1422, 4.09581, 11.8581 ], [ 9.51599, 2.48879, 12.4613 ], [ 9.31482, 4.23609, 10.2876 ], [ 3.15737, 20.1155, 14.4378 ], [ 3.74628, 21.6803, 14.7806 ], [ 3.06483, 19.6867, 16.185 ], [ 14.4398, 13.7854, 17.0939 ], [ 13.2301, 12.9957, 16.3407 ], [ 15.5383, 14.2652, 15.8057 ], [ 21.9528, 2.43406, 1.90484 ], [ 22.9115, 1.81601, 0.645301 ], [ 22.4264, 2.19639, 3.62307 ], [ 12.0259, 24.0199, 0.9576 ], [ 12.9388, 25.2047, 1.70056 ], [ 10.7801, 23.6032, 2.68636 ], [ 18.0367, 16.5872, 13.6947 ], [ 17.4439, 16.9405, 11.993 ], [ 19.4278, 16.2663, 14.5828 ], [ 0.200258, 25.5394, 23.5041 ], [ 1.69221, 24.693, 23.9598 ], [ -0.262058, 25.128, 21.7752 ], [ 9.70163, 4.19275, 6.29005 ], [ 10.9559, 4.9028, 5.43952 ], [ 8.91857, 5.6497, 6.86841 ], [ 23.5548, 22.6179, 11.5345 ], [ 24.9498, 21.7224, 11.3051 ], [ 22.4297, 21.555, 10.7388 ], [ 21.7003, 19.2997, 7.78661 ], [ 21.8038, 20.4429, 6.23678 ], [ 21.8043, 17.6172, 7.56757 ], [ 20.456, 21.3841, 17.442 ], [ 19.8605, 21.338, 15.8564 ], [ 20.2335, 23.0427, 17.4173 ], [ 12.6211, 7.1933, 22.6907 ], [ 12.0494, 8.86063, 22.3174 ], [ 11.1807, 6.33241, 22.9471 ], [ 19.8646, 11.5924, 18.8056 ], [ 21.0396, 10.5125, 18.0596 ], [ 18.8756, 12.3924, 17.6967 ], [ 18.4747, 2.15916, 17.2059 ], [ 16.7096, 1.88433, 17.3356 ], [ 18.1593, 3.50656, 18.2168 ], [ 23.3151, 12.7333, 13.5214 ], [ 24.1013, 11.1843, 13.7982 ], [ 22.6079, 12.3637, 11.9418 ], [ 7.50803, 2.80426, 18.1172 ], [ 9.22299, 3.06254, 17.8611 ], [ 7.37689, 3.14975, 19.8995 ], [ 15.7867, 2.82119, 10.3599 ], [ 14.1343, 2.60151, 10.0696 ], [ 16.1925, 1.388, 11.5223 ], [ 13.504, 16.4956, 2.33727 ], [ 14.3118, 17.9463, 2.77997 ], [ 13.9771, 15.5244, 0.851213 ], [ 14.2555, 7.44402, 12.7176 ], [ 15.5335, 6.38172, 12.4647 ], [ 13.1327, 6.31134, 11.9901 ], [ 24.6353, 7.61318, 10.7423 ], [ 23.5055, 8.22893, 9.58648 ], [ 23.9474, 5.95406, 10.7629 ], [ 9.68348, 22.8895, 20.733 ], [ 7.92637, 22.8869, 21.3177 ], [ 10.0187, 23.3443, 22.4608 ], [ 4.62941, 16.6455, 5.83129 ], [ 3.63868, 16.3805, 7.17535 ], [ 3.89171, 18.3468, 5.29257 ], [ 9.7529, 22.195, 6.66038 ], [ 10.3627, 20.7179, 7.10461 ], [ 10.3111, 22.8335, 8.11939 ], [ 23.5084, 12.0396, 24.7825 ], [ 23.1671, 10.7551, 26.1609 ], [ 22.836, 12.1615, 23.2639 ], [ 23.2602, 1.17566, 7.02014 ], [ 23.0414, -0.487381, 8.00019 ], [ 24.9188, 1.67872, 7.14289 ], [ 15.4872, 21.2453, 7.83354 ], [ 14.0619, 20.7001, 10.1329 ], [ 17.1238, 20.5045, 7.67425 ], [ 21.6983, 3.45899, 13.0729 ], [ 20.5178, 3.15869, 14.7612 ], [ 21.6041, 1.79167, 12.5027 ], [ 4.57067, 0.024007, 15.0497 ], [ 5.40182, 0.903442, 16.2813 ], [ 4.61103, 1.23392, 13.6978 ], [ 22.5786, 16.6676, 19.8274 ], [ 21.8527, 17.8959, 19.0256 ], [ 21.8285, 15.0527, 19.91 ], [ 20.946, 7.85833, 2.0459 ], [ 21.0706, 6.18049, 1.17271 ], [ 20.2703, 7.40773, 3.50023 ], [ 7.05797, 12.0135, 11.1964 ], [ 5.92547, 13.2519, 10.4739 ], [ 6.61487, 11.0974, 12.7209 ], [ 1.50257, 19.4652, 22.5081 ], [ 0.480124, 18.2583, 21.915 ], [ 2.24422, 18.1712, 23.3651 ], [ 19.6979, 5.56412, 7.11517 ], [ 20.9098, 4.17567, 7.25462 ], [ 18.714, 5.26381, 8.49059 ], [ 17.8165, 6.60357, 20.8579 ], [ 16.1339, 7.17798, 21.3677 ], [ 19.0211, 8.3233, 21.1776 ], [ 4.42414, 22.1408, 4.85322 ], [ 3.80948, 23.6797, 4.68437 ], [ 6.07524, 22.8108, 5.56297 ], [ 9.65276, 13.4793, 4.27454 ], [ 8.19825, 14.3882, 5.19231 ], [ 11.2023, 14.5198, 4.23973 ], [ 6.98627, 9.1284, 6.66672 ], [ 7.05057, 10.1518, 8.16264 ], [ 7.90293, 10.2392, 5.64414 ], [ 2.39542, 11.5474, 18.4559 ], [ 1.62163, 12.9999, 18.5104 ], [ 1.3584, 10.2797, 18.1176 ], [ 15.9805, 11.9428, 5.35722 ], [ 16.3059, 12.8631, 3.85262 ], [ 14.8867, 10.8043, 4.8375 ], [ 13.6802, 25.1689, 17.329 ], [ 12.2693, 25.7454, 18.2009 ], [ 14.0398, 23.3561, 16.7559 ], [ 16.635, 21.629, 23.9947 ], [ 14.9538, 21.7658, 24.3207 ], [ 16.6039, 20.5905, 22.5797 ], [ 9.73684, 23.6274, 12.4807 ], [ 8.14266, 23.2494, 13.2202 ], [ 10.0776, 21.9948, 12.8615 ], [ 13.149, 13.0565, 10.3878 ], [ 12.0252, 11.7155, 10.7587 ], [ 14.228, 12.6434, 9.1765 ], [ 3.45914, 2.43545, 7.30485 ], [ 5.11861, 2.0593, 7.93615 ], [ 3.70473, 4.31046, 8.07273 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
8670823325186618542682044498705320605879877575869885969243564095849914649071491681134532123678211465470691136502498845174459925936828500809382325338578241
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.0427384, 0.0282285, -0.0505232 ], [ -0.0261826, -0.0796965, 0.030132 ], [ -0.021806, 0.0500146, 0.0154777 ], [ -0.0680213, 0.0454553, -0.0291339 ], [ -0.00628192, -0.0535714, 0.0616664 ], [ 0.0769276, -0.00188515, -0.0312242 ], [ 0.0197174, -0.0248034, 0.0827948 ], [ 0.0569738, 0.00691922, -0.0392213 ], [ -0.0708476, 0.0173843, -0.0391094 ], [ 0.02222, -0.0543085, -0.088134 ], [ 0.0452289, -0.00198217, 0.0368808 ], [ -0.0671826, 0.0583227, 0.0494107 ], [ -0.0452529, 0.0985231, -0.0468085 ], [ 0.0691105, -0.0533732, -0.0128925 ], [ -0.0251312, -0.0458075, 0.0611811 ], [ -0.0395442, -0.0189708, 0.123357 ], [ 0.0902618, 0.0504227, -0.0405261 ], [ -0.0516759, -0.0313139, -0.08368 ], [ -0.00423409, -0.0247336, -0.0335357 ], [ -0.0633669, -0.0525905, -0.0129139 ], [ 0.0696456, 0.0777906, 0.0429317 ], [ 0.0118321, -0.0534483, -0.0904759 ], [ -0.0727198, 0.0649224, 0.0565393 ], [ 0.0575447, -0.0106593, 0.0350312 ], [ -0.0167491, -0.0171169, -0.0538348 ], [ -0.0145811, -0.00879747, -0.0466365 ], [ 0.0331672, 0.0243832, 0.0964432 ], [ 0.00338196, -0.00949826, 0.0342946 ], [ -0.00346495, 0.00577259, -0.0230943 ], [ 0.00641873, 0.00117884, -0.0170367 ], [ -0.0312832, -0.00935896, 0.0086142 ], [ 0.00216996, 0.00600349, 0.0014496 ], [ 0.0252229, 0.00397322, -0.0067335 ], [ -0.00081407, -0.0143355, -0.093357 ], [ -0.00304064, 0.00641521, 0.0745257 ], [ 0.00281871, 0.0125037, 0.017812 ], [ -0.0351902, 0.0584142, -0.027866 ], [ 0.0482974, -0.0596799, 0.0411109 ], [ -0.0155184, 0.00494822, -0.0082364 ], [ 0.0554068, 0.0277969, -0.037956 ], [ -0.0194446, -0.00296266, -0.00641795 ], [ -0.0426987, -0.0261229, 0.0482461 ], [ -0.106738, 0.0886737, -0.038205 ], [ 0.0721296, -0.0718062, 0.0908962 ], [ 0.0362653, -0.0207425, -0.053626 ], [ -0.0329253, 0.103304, -0.0340718 ], [ 0.0427221, -0.0159958, 0.076317 ], [ -0.00338635, -0.0825184, -0.0504033 ], [ 0.0254326, -0.0369879, -0.00343178 ], [ -0.0342543, 0.0343432, -0.00905974 ], [ 0.0147356, 0.00883711, 0.010813 ], [ -0.0220061, 0.0414231, 0.00441454 ], [ 0.0143057, 0.010395, 0.00019777 ], [ 0.0163294, -0.0537845, -0.00456099 ], [ 0.0131845, 0.0324302, 0.0204077 ], [ -0.0533411, -0.0209433, -0.0628946 ], [ 0.042205, -0.0115735, 0.0409047 ], [ -0.0408902, -0.0646124, -0.0950919 ], [ 0.028422, 0.0979897, 0.0144022 ], [ 0.0159645, -0.0172775, 0.0755635 ], [ -0.00389234, -0.00915049, 0.0172357 ], [ 0.0109798, 0.00281564, 0.00279456 ], [ -0.00297064, 0.00374828, -0.0191615 ], [ -0.0178678, -0.066615, 0.00293939 ], [ 0.0266614, 0.0862062, -0.00960689 ], [ -0.0106423, -0.022634, 0.00684589 ], [ 0.0801231, 0.0650629, 0.0792822 ], [ -0.105924, -0.074811, -0.059082 ], [ 0.0247626, 0.0141894, -0.0266773 ], [ -0.0753525, 0.0491725, 0.044826 ], [ 0.0556078, -0.0369807, -0.0428939 ], [ 0.0160578, -0.0132183, 0.00017155 ], [ -0.123193, -0.0934852, 0.0461267 ], [ 0.0673804, 0.0811358, 0.0355807 ], [ 0.0549797, 0.0107499, -0.0803198 ], [ -0.124835, 0.0212583, -0.0256463 ], [ 0.0403761, -0.0103046, 0.0166181 ], [ 0.0861889, -0.013246, 0.00893527 ], [ -0.036844, 0.0212733, -0.0215364 ], [ 0.0277992, -0.0195433, -0.00029396 ], [ 0.00917709, -0.00486316, 0.0164887 ], [ -0.056577, -0.0615428, 0.0422877 ], [ 0.0817575, 0.032032, -0.0596592 ], [ -0.0300891, 0.0352053, 0.0107815 ], [ -0.0548622, 0.0737827, 0.0223055 ], [ 0.0925767, -0.0444567, -0.00274847 ], [ -0.0405488, -0.0295417, -0.021779 ], [ -0.00757559, 0.116915, -0.00319176 ], [ -0.00742906, -0.0494919, 0.0271576 ], [ 0.008117, -0.0665046, -0.0291615 ], [ 0.0253609, -0.0739209, 0.051448 ], [ -0.0253783, -0.0406543, -0.0861375 ], [ -0.00118029, 0.113467, 0.0376109 ], [ 0.0641488, 0.0421768, -0.026751 ], [ 0.00045689, 0.0110415, 0.00593497 ], [ -0.061612, -0.0496005, 0.0184934 ], [ 0.033577, -0.0107173, 0.0868741 ], [ 0.0198099, -0.017578, -0.0263505 ], [ -0.0453142, 0.0291606, -0.0584079 ], [ 0.0161176, -0.0315471, -0.0296933 ], [ -0.0356082, -0.0431154, -0.0224532 ], [ 0.0259608, 0.0761415, 0.0542128 ], [ -0.00141156, 0.0275426, 0.0135188 ], [ 0.0205495, -0.0291217, 0.0166732 ], [ -0.0238829, 0.00533463, -0.0279411 ], [ -0.0277339, 0.00453512, 0.0196766 ], [ 0.0320504, 0.00550216, -0.0149521 ], [ -0.00396437, -0.00188865, 0.00296572 ], [ 0.0889033, -0.0237874, 0.0392181 ], [ -0.0840448, -0.00829889, -0.0173404 ], [ -0.00448158, 0.0306932, -0.0230339 ], [ -0.0438849, -0.0691167, -0.00495624 ], [ 0.037464, 0.0440646, -0.00215686 ], [ 0.0113298, 0.0255575, 0.00316746 ], [ -0.0451569, 0.0648993, 0.0197142 ], [ 0.0933514, -0.0458422, -0.00341525 ], [ -0.0507744, -0.0153948, -0.0117877 ], [ 0.0302629, -0.0168934, 0.020791 ], [ -0.0319933, 0.0368163, -0.0395766 ], [ 0.00033127, -0.0200291, 0.0176943 ], [ -0.0363743, 0.00659503, 0.0275333 ], [ -0.00864238, -0.00821878, -0.0295576 ], [ 0.0410773, 0.00286288, 0.00679066 ], [ 0.0194551, 0.0596646, -0.0788759 ], [ -0.045448, -0.0245127, 0.0778129 ], [ 0.0299341, -0.0340904, 0.006418 ], [ -0.0541881, 0.0546787, -0.0779334 ], [ 0.0337634, -0.123172, -0.00215137 ], [ 0.0186956, 0.072625, 0.0751635 ], [ 0.0672309, -0.00155753, 0.134113 ], [ -0.0148289, 0.0123976, -0.0590552 ], [ -0.0565921, -0.0162284, -0.0783804 ], [ -0.0624172, -0.053459, 0.0140111 ], [ 0.0136483, 0.0515198, -0.0218208 ], [ 0.0518292, 0.00718419, 0.0101962 ], [ -0.0759927, 0.00040358, 0.0712037 ], [ 0.0649631, 0.00450432, -0.080905 ], [ 0.00795435, -0.0126976, 0.0179223 ], [ -0.0495388, 0.0110658, 0.0768536 ], [ 0.0368099, 0.0150057, -0.0588669 ], [ 0.00993411, -0.0283691, -0.0180176 ], [ -0.0207067, -0.031107, -0.045977 ], [ 0.0311729, 0.0239982, 0.0490889 ], [ -0.0144787, -0.0000317, -0.00546334 ], [ 0.0948386, -0.0833678, 0.0761263 ], [ -0.0709878, 0.0898127, -0.0660037 ], [ -0.020574, -0.0055474, -0.0105128 ], [ 0.0426583, -0.00228169, -0.109181 ], [ 0.00383251, 0.0285371, 0.0153079 ], [ -0.0429947, -0.0239807, 0.100403 ], [ 0.0207765, 0.00004547, -0.0249817 ], [ -0.00677515, -0.00886969, 0.0256645 ], [ -0.0113666, 0.00817369, -0.00287753 ], [ 0.027755, 0.0769317, 0.00524205 ], [ -0.0879871, -0.0451987, -0.0663668 ], [ 0.0547431, -0.0440239, 0.0623327 ], [ 0.0512098, -0.00214831, -0.0400988 ], [ -0.00670207, 0.00874692, -0.00585849 ], [ -0.0425731, -0.0071687, 0.0472882 ], [ 0.04515, 0.0764156, 0.0160065 ], [ 0.013493, -0.00706587, -0.0003537 ], [ -0.0600773, -0.0758067, -0.0173199 ], [ 0.0865025, -0.0584915, 0.0277148 ], [ -0.0664042, 0.0949542, -0.0183347 ], [ -0.0203614, -0.0393009, -0.00918523 ], [ -0.0320204, 0.0191148, 0.0259883 ], [ 0.0481636, -0.0141941, -0.0276587 ], [ -0.0198264, -0.00039374, 0.00313428 ], [ -0.00825496, -0.0123347, 0.0104463 ], [ -0.00769531, -0.00396439, 0.025131 ], [ 0.0222723, 0.0124996, -0.0321224 ], [ 0.129477, -0.0358687, 0.0197625 ], [ -0.0613745, 0.102197, 0.00168885 ], [ -0.0674074, -0.0680469, -0.0226247 ], [ 0.0667447, 0.0699027, 0.0349324 ], [ 0.00586586, 0.0117641, -0.0045132 ], [ -0.0726122, -0.084163, -0.0273503 ], [ 0.0679851, -0.0230514, -0.0470119 ], [ -0.0283819, -0.0269057, 0.0154983 ], [ -0.0382159, 0.0466903, 0.0354176 ], [ 0.0485783, 0.00697936, 0.00643841 ], [ -0.0640636, 0.0162635, 0.0208854 ], [ 0.0104675, -0.0207524, -0.0306766 ], [ -0.0223836, 0.0390963, -0.0083554 ], [ -0.0374474, 0.0339418, 0.00462915 ], [ 0.0575856, -0.0749822, 0.00318723 ], [ -0.0558346, 0.0478832, 0.0749871 ], [ -0.00385398, -0.00972733, -0.00290791 ], [ 0.0571007, -0.0308006, -0.0711889 ], [ 0.0274733, 0.0846217, 0.0346052 ], [ 0.00260983, -0.0236375, -0.00445251 ], [ -0.0293389, -0.0621435, -0.0324909 ] ]
null
[]
null
null
null
-1,103.02127
null
0.070555
0.161381
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:03:17
13308538596771108228881343975488953170931524229570288978181951461372995227188313496362604937036396639278411180012657112794255843026451564180038238332997064
PO_1330853859677110822888134
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
5213148375226031670414023789731801257509364022414137885357533314028205192814724878887586811468030832192132865355600334556517281330839931034717680096354912
CO_5213148375226031670414023
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.50486, 0, 0 ], [ -0.000001, 24.50486, 0 ], [ -0.000001, -0.000001, 24.50486 ] ]
[ [ 23.8674, -5.13772, -30.1121 ], [ 22.683, -5.11541, -31.7316 ], [ 25.304, -6.36914, -30.5092 ], [ 48.5033, 45.6092, -0.19643 ], [ 48.2479, 47.4008, 0.150993 ], [ 48.3723, 45.525, -1.91986 ], [ 10.2187, 2.33266, 15.6722 ], [ 11.4662, 3.22634, 16.6019 ], [ 9.94046, 0.518973, 16.1215 ], [ -5.78013, -10.2598, -4.33514 ], [ -4.62765, -10.3578, -5.78337 ], [ -5.34178, -8.94324, -3.22114 ], [ 4.75067, 31.2265, 21.7466 ], [ 5.67608, 31.961, 23.5865 ], [ 5.59341, 30.5694, 20.5518 ], [ -6.21198, 10.7961, 6.86978 ], [ -6.5148, 10.1637, 8.57074 ], [ -7.13924, 9.85409, 5.87221 ], [ 45.3495, 25.5758, 13.4349 ], [ 47.4706, 25.7499, 13.3849 ], [ 44.5625, 25.0446, 11.9974 ], [ -1.05865, -29.5839, 7.10669 ], [ -0.150527, -30.5707, 5.53804 ], [ -1.88779, -27.7641, 6.59453 ], [ 32.9579, -35.6443, 21.1023 ], [ 34.2014, -34.4757, 21.7987 ], [ 32.8251, -36.7476, 22.6029 ], [ 10.8617, -27.987, -26.7369 ], [ 12.6221, -28.1139, -27.6359 ], [ 11.0219, -28.7013, -25.0725 ], [ -9.65753, 3.81614, 7.42248 ], [ -10.358, 3.89696, 5.68276 ], [ -11.0138, 3.24662, 8.73449 ], [ -11.9332, 28.8159, 51.1792 ], [ -13.582, 28.4096, 52.0306 ], [ -11.5713, 27.7263, 49.9219 ], [ 15.2892, -28.5781, -14.8502 ], [ 15.9631, -30.1016, -15.3643 ], [ 14.8942, -28.8045, -13.217 ], [ 30.3326, 14.4549, 38.6645 ], [ 29.5768, 13.3601, 37.4436 ], [ 31.3486, 13.6954, 39.9589 ], [ -1.93646, 1.56532, 1.66072 ], [ -1.2642, 1.97354, 3.16286 ], [ -0.753039, 2.06856, 0.456138 ], [ -30.1268, 24.5566, 32.8954 ], [ -31.6158, 25.8557, 32.9524 ], [ -30.985, 22.7215, 33.1756 ], [ -33.4716, 11.7574, 23.3135 ], [ -34.8811, 10.9489, 22.4631 ], [ -32.2353, 12.4536, 21.9436 ], [ -18.5291, 63.9689, -21.0449 ], [ -17.8149, 63.0586, -19.5958 ], [ -19.507, 62.5229, -21.9964 ], [ 68.8572, 21.1364, 40.1034 ], [ 69.1263, 22.7523, 39.4346 ], [ 67.0633, 20.7293, 39.8939 ], [ 55.8045, -21.4793, 3.44811 ], [ 55.3904, -22.9078, 4.68302 ], [ 56.1786, -22.4683, 1.83592 ], [ 31.1208, 18.9578, -13.0479 ], [ 32.7619, 18.9477, -14.0483 ], [ 30.9123, 17.0552, -12.4207 ], [ -17.4552, 6.66782, 66.1438 ], [ -17.1325, 8.35099, 65.7691 ], [ -16.4282, 5.35324, 65.484 ], [ 9.02181, 1.24097, -1.30363 ], [ 9.65989, 2.74314, -1.68302 ], [ 9.70645, -0.412066, -1.75389 ], [ 43.3921, 4.52474, 24.613 ], [ 42.6318, 5.50331, 25.9832 ], [ 44.9737, 3.50582, 25.4262 ], [ -1.56106, 61.3926, 28.7436 ], [ -2.91073, 60.9599, 29.7592 ], [ -1.61916, 63.1115, 28.7879 ], [ 10.9486, 39.7091, 9.88902 ], [ 9.61665, 38.549, 9.2493 ], [ 12.3123, 39.9461, 8.6836 ], [ -18.2744, 20.8121, 19.6735 ], [ -18.9762, 19.1995, 19.6964 ], [ -17.3187, 20.8592, 21.3068 ], [ 30.4949, 32.7287, 54.0037 ], [ 30.3562, 30.9871, 54.081 ], [ 29.2119, 33.3383, 52.7224 ], [ 12.3358, 33.321, 20.8074 ], [ 11.0078, 33.9175, 19.7499 ], [ 13.4341, 32.057, 19.7537 ], [ 1.85433, -25.0799, 18.4225 ], [ 0.864987, -26.7923, 18.5127 ], [ 3.73114, -25.6815, 18.4394 ], [ 0.891563, 17.1632, 2.80166 ], [ 2.5498, 16.4588, 3.31401 ], [ 1.23752, 18.8083, 1.91247 ], [ 1.77285, 0.713122, 13.2287 ], [ 2.00523, -0.760623, 12.2132 ], [ 1.17707, 0.431458, 14.9305 ], [ -34.5284, 54.0295, -30.8121 ], [ -33.0969, 54.5862, -31.8464 ], [ -34.0105, 52.7413, -29.4206 ], [ 7.57927, 49.3893, -16.3697 ], [ 8.96526, 49.7847, -15.0034 ], [ 5.93643, 48.3067, -15.5857 ], [ -33.6706, 40.6701, 2.05649 ], [ -33.891, 38.8351, 1.55031 ], [ -35.2713, 41.3195, 2.22432 ], [ 22.0282, 37.044, 12.3305 ], [ 22.1088, 38.828, 12.0607 ], [ 20.9068, 36.6001, 11.0442 ], [ -17.6816, -12.1123, 8.30235 ], [ -17.3941, -13.6339, 7.17618 ], [ -19.4672, -12.587, 9.14404 ], [ -48.3395, 3.47228, 22.2089 ], [ -47.6467, 2.2631, 20.869 ], [ -46.8863, 4.85914, 22.4526 ], [ -21.612, -13.3275, 36.145 ], [ -21.4654, -15.2421, 36.7451 ], [ -23.3738, -13.0429, 36.2571 ], [ 15.6849, 15.5228, 31.8864 ], [ 16.3882, 13.5676, 31.8958 ], [ 15.7031, 15.4924, 29.722 ], [ -21.4491, -2.6825, 34.3529 ], [ -20.0523, -4.19306, 34.6294 ], [ -23.2264, -3.17623, 33.8263 ], [ 41.0379, 8.68119, 36.3522 ], [ 40.3954, 7.76778, 35.1643 ], [ 42.1479, 7.51008, 37.5261 ], [ -10.5919, -33.4549, -6.23577 ], [ -9.0186, -33.6729, -5.45931 ], [ -10.6536, -34.2317, -7.96966 ], [ 53.1918, -18.3904, -12.0979 ], [ 53.8344, -18.2283, -10.0576 ], [ 51.8285, -19.6848, -11.6056 ], [ 11.9396, 1.14326, 10.8702 ], [ 11.6362, 1.83878, 12.649 ], [ 12.5555, -0.622587, 10.9893 ], [ -33.1108, -2.79254, 45.03 ], [ -32.9987, -3.58786, 43.3106 ], [ -32.0717, -3.6448, 45.9464 ], [ 9.17117, -13.3593, -7.92446 ], [ 8.94183, -12.2986, -6.37856 ], [ 11.0122, -13.0879, -8.77422 ], [ 22.194, 17.5466, 11.5409 ], [ 21.3964, 18.8245, 12.4571 ], [ 22.4335, 17.5088, 9.60473 ], [ 8.84708, 21.847, -8.93239 ], [ 8.1281, 21.2435, -7.21539 ], [ 8.08963, 21.1257, -10.1849 ], [ 23.3747, 50.2711, 30.9944 ], [ 24.201, 51.4871, 31.9235 ], [ 21.9269, 49.6622, 31.7831 ], [ -8.42948, 8.48087, 2.8592 ], [ -8.60199, 10.3028, 2.18695 ], [ -9.80929, 7.46858, 2.18256 ], [ 14.1625, -28.758, 15.0603 ], [ 12.5098, -28.1244, 14.8288 ], [ 14.2291, -30.3122, 15.6957 ], [ 3.8781, 16.4247, 43.1395 ], [ 3.6794, 14.7199, 44.1077 ], [ 4.13268, 15.3181, 41.4778 ], [ 43.487, 42.9749, -1.14083 ], [ 44.8241, 43.7447, -0.282775 ], [ 41.9166, 42.1725, 0.133397 ], [ 22.3697, 11.0117, -31.5974 ], [ 21.6251, 9.66288, -30.974 ], [ 22.0215, 11.4806, -33.2243 ], [ -13.8597, 42.4536, 2.63462 ], [ -15.2221, 41.4894, 2.84975 ], [ -13.945, 43.4832, 4.12842 ], [ 10.4529, -28.2551, 31.8448 ], [ 12.2615, -28.3999, 32.6145 ], [ 9.39665, -26.6498, 31.811 ], [ 3.07526, 35.2706, 1.82002 ], [ 1.45849, 36.1079, 2.95454 ], [ 2.39253, 35.7459, 0.141694 ], [ -11.3186, -11.9997, 13.5893 ], [ -10.0169, -13.1636, 12.9785 ], [ -12.3792, -10.9614, 12.1336 ], [ -5.42187, 5.57997, 15.4888 ], [ -4.45685, 5.96887, 17.0594 ], [ -4.64499, 3.84917, 14.7835 ], [ 26.8833, -12.9291, -3.86759 ], [ 25.6697, -13.3645, -5.36889 ], [ 27.8434, -14.256, -3.5427 ], [ 21.2138, 6.15063, 44.4153 ], [ 19.8452, 5.94012, 45.6713 ], [ 22.5858, 5.60675, 45.1679 ], [ 14.8285, 26.3385, 47.0335 ], [ 16.0414, 27.4317, 47.9178 ], [ 15.1461, 24.6033, 46.5034 ], [ -15.7503, 9.34834, 24.4701 ], [ -14.1739, 8.66546, 23.8912 ], [ -15.6528, 8.81576, 26.1268 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
885045598537123997676017088236655057079632724647994243592947707225138454375919106463203541215759005339099667078344825077715325825666527586305860081680221
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.0106526, -0.0205046, -0.0657973 ], [ 0.0360039, 0.00150071, 0.0575747 ], [ -0.0247241, 0.0208003, 0.00987792 ], [ -0.00078632, 0.0202555, 0.0505707 ], [ -0.00068967, -0.0124752, 0.00787365 ], [ -0.00000668, -0.0121557, -0.0578764 ], [ -0.0151593, -0.014008, -0.0172165 ], [ 0.0177443, -0.00427963, 0.0164704 ], [ 0.00362061, 0.0235413, -0.00234818 ], [ -0.00653491, -0.0211124, -0.0325236 ], [ -0.00626114, -0.00182694, 0.0238298 ], [ 0.0174326, 0.0279158, 0.0140909 ], [ -0.0933377, 0.108637, 0.220679 ], [ -0.019875, -0.0392052, -0.0980344 ], [ 0.112417, -0.0625238, -0.119346 ], [ 0.0612497, 0.0730278, 0.0897148 ], [ 0.00392008, -0.00017689, -0.00546269 ], [ -0.0654253, -0.0762675, -0.07897 ], [ 0.0926882, 0.0342876, 0.0758665 ], [ -0.0710932, -0.0140337, -0.0211992 ], [ -0.0126462, -0.0129469, -0.0667373 ], [ -0.00957664, 0.0382652, -0.0538302 ], [ -0.030957, 0.0415567, 0.0314219 ], [ 0.0394485, -0.0826075, 0.00769581 ], [ 0.0125001, 0.00490197, 0.0378271 ], [ -0.00680094, -0.00088274, -0.0190028 ], [ -0.00626771, -0.00082808, -0.0187598 ], [ 0.0407716, -0.00104033, -0.0222856 ], [ -0.0461959, 0.00481242, 0.0294984 ], [ 0.00399485, -0.00507398, 0.00087739 ], [ -0.0311226, -0.00935616, 0.0210442 ], [ 0.00572445, -0.00383926, 0.0268886 ], [ 0.0317776, 0.00984584, -0.0447572 ], [ -0.0425658, 0.0554656, 0.0822512 ], [ 0.0272, 0.00161755, -0.0245751 ], [ 0.0078938, -0.0575546, -0.0553849 ], [ 0.00277003, 0.0512122, -0.0645535 ], [ 0.0169677, -0.0489061, -0.0218456 ], [ -0.0159889, -0.0100844, 0.0868291 ], [ -0.00483504, 0.0427475, 0.00441522 ], [ -0.00447787, -0.0251596, 0.00721232 ], [ 0.010873, -0.0198297, -0.016049 ], [ -0.054479, -0.0260852, -0.056149 ], [ 0.0279202, 0.0114028, 0.0841854 ], [ 0.0292474, 0.0187812, -0.0382308 ], [ -0.0677525, -0.0391677, 0.022334 ], [ 0.0360149, -0.0342126, -0.012999 ], [ 0.0227994, 0.0726596, -0.00989706 ], [ 0.0311849, 0.0285251, -0.0151419 ], [ 0.00299816, -0.00299219, -0.00827692 ], [ -0.0317745, -0.020634, 0.0344657 ], [ -0.0198718, -0.0440846, -0.0199103 ], [ -0.0130691, 0.0098399, -0.00327856 ], [ 0.0311076, 0.0341107, 0.0250895 ], [ -0.0223806, -0.0534459, 0.00950627 ], [ 0.00530173, 0.0376409, -0.0103895 ], [ 0.0191541, 0.00909353, -0.00089738 ], [ -0.00075932, -0.0642051, -0.00878839 ], [ 0.0158614, 0.0404717, -0.0218265 ], [ -0.00722085, 0.0244729, 0.0277572 ], [ 0.0354906, -0.0550415, -0.00640633 ], [ -0.0353909, -0.00284754, 0.0141795 ], [ 0.00706505, 0.0564635, -0.00936181 ], [ -0.0495088, -0.0483658, 0.0203914 ], [ 0.0320331, 0.0359165, -0.016097 ], [ 0.015595, 0.00107089, -0.011604 ], [ -0.0709794, -0.0813069, 0.0417434 ], [ 0.0509158, 0.0646502, -0.0335412 ], [ 0.0179143, 0.0197113, -0.00771975 ], [ 0.025901, -0.0148689, 0.0273409 ], [ 0.0121768, -0.00155316, -0.0118155 ], [ -0.0459212, 0.0194688, -0.0217343 ], [ 0.0355057, -0.0358758, -0.0221131 ], [ -0.0354268, -0.0274617, 0.0265122 ], [ 0.00501379, 0.0638231, -0.00795618 ], [ -0.0100098, -0.0100819, 0.0074986 ], [ 0.00979703, 0.0127149, 0.0005741 ], [ -0.00113816, -0.00576747, -0.00217274 ], [ 0.0334759, 0.0369865, 0.0395039 ], [ -0.0213422, -0.0432477, -0.0100316 ], [ -0.0108622, 0.00471993, -0.0339319 ], [ -0.0131158, 0.0532865, -0.0244045 ], [ -0.00052488, -0.0419974, 0.00032978 ], [ 0.0239941, -0.0123037, 0.0242999 ], [ 0.0299507, -0.0293671, -0.0112188 ], [ -0.00442494, 0.00080846, -0.0109548 ], [ -0.0312333, 0.021805, 0.0207326 ], [ 0.0289889, -0.0485803, -0.00139 ], [ 0.0225305, 0.0372192, 0.00258172 ], [ -0.0561264, 0.0155128, 0.00337386 ], [ 0.0258377, 0.0177184, 0.00691263 ], [ -0.0122847, 0.0111852, -0.00768826 ], [ -0.0111205, -0.0286417, 0.00763399 ], [ -0.0313235, 0.0461575, 0.0134587 ], [ 0.0105671, -0.0231172, -0.00702557 ], [ 0.0203298, -0.0173588, 0.00742444 ], [ 0.00613179, -0.0190596, 0.0260159 ], [ 0.00112173, -0.0169326, 0.00687782 ], [ -0.00854517, 0.0291126, -0.0322307 ], [ -0.030605, -0.0401722, 0.0532188 ], [ -0.0437704, -0.0101194, -0.031501 ], [ 0.0625958, 0.0472639, -0.0227873 ], [ 0.0632956, -0.063208, -0.00574883 ], [ 0.00543899, 0.0356883, -0.00882387 ], [ -0.0633722, 0.0246794, 0.00368424 ], [ 0.0130921, -0.012177, 0.0123176 ], [ 0.00568337, 0.0293214, 0.00846678 ], [ -0.0189653, -0.0181112, -0.0162677 ], [ -0.0449474, -0.0427499, -0.00338493 ], [ -0.00945248, 0.0213838, 0.0240067 ], [ 0.0559485, 0.0137416, -0.0214722 ], [ 0.0552024, 0.0155648, -0.0201954 ], [ -0.0152148, 0.0232253, 0.0290408 ], [ -0.0353199, -0.0432884, -0.0133566 ], [ 0.0183126, -0.0590131, 0.0128925 ], [ 0.00773006, 0.0434898, -0.0234361 ], [ -0.0217895, 0.0112657, -0.00056187 ], [ 0.0236875, -0.0803697, -0.0892575 ], [ -0.0179904, 0.069573, 0.0108042 ], [ -0.00296244, 0.0211323, 0.0786732 ], [ 0.00219799, -0.0275071, -0.0027801 ], [ -0.0475525, 0.0311286, 0.00166115 ], [ 0.0501263, -0.00702123, 0.00083474 ], [ 0.0903724, 0.0526719, 0.125592 ], [ -0.0580503, -0.0870671, -0.0980244 ], [ -0.0286003, 0.0291465, -0.0270456 ], [ -0.0419768, 0.00771197, -0.0449811 ], [ 0.0305726, -0.0129376, 0.00344654 ], [ 0.00867248, 0.00211918, 0.0342636 ], [ -0.0250925, -0.0213395, 0.110096 ], [ -0.00847479, -0.00107612, -0.0772029 ], [ 0.0332728, 0.0255449, -0.0270601 ], [ 0.0037813, -0.01177, 0.0276225 ], [ -0.00101758, -0.0182228, -0.0229515 ], [ -0.00920837, 0.033034, 0.0010524 ], [ -0.0991259, 0.0551321, -0.122034 ], [ -0.00513954, 0.0234306, 0.0340741 ], [ 0.102522, -0.0817492, 0.0898155 ], [ 0.0426739, 0.019406, -0.0070399 ], [ 0.014607, -0.0115549, -0.0130725 ], [ -0.0555769, 0.00083088, 0.0196684 ], [ 0.0262902, -0.0587609, -0.039533 ], [ -0.0157131, 0.0286714, -0.00280235 ], [ -0.0133909, 0.036579, 0.0496168 ], [ 0.0728177, 0.0559581, 0.1375 ], [ 0.00465665, 0.00792512, -0.0360156 ], [ -0.0739883, -0.0642525, -0.10398 ], [ 0.0259876, -0.0158755, -0.0454326 ], [ 0.0157423, 0.0245186, 0.0303405 ], [ -0.0374903, 0.00002386, 0.0227143 ], [ -0.00920205, 0.0429704, -0.00524445 ], [ 0.00380057, -0.0607661, -0.00080053 ], [ 0.00255086, 0.00974439, 0.00520887 ], [ 0.037201, 0.0881284, -0.0437398 ], [ -0.0275266, -0.00163086, 0.0124367 ], [ -0.0144937, -0.0890464, 0.0386575 ], [ -0.00684372, -0.0985318, -0.0288881 ], [ 0.00037521, 0.0475196, -0.00092088 ], [ -0.0031437, 0.0553007, 0.0292326 ], [ -0.0940433, -0.0466225, 0.0176946 ], [ 0.0206633, 0.00902581, 0.0241626 ], [ 0.0681839, 0.0326997, -0.0365731 ], [ 0.0746767, 0.0872521, 0.0250347 ], [ -0.0523567, -0.0882343, 0.0314863 ], [ -0.0157948, 0.0011317, -0.0562525 ], [ 0.0699113, 0.0538277, -0.0114539 ], [ -0.0804079, -0.0611689, 0.00087089 ], [ 0.00607783, 0.0146951, 0.0140427 ], [ 0.0265804, -0.0131114, 0.00586551 ], [ -0.0538365, 0.022462, -0.0213448 ], [ 0.0281036, -0.0119379, 0.010898 ], [ -0.0810083, 0.0561779, 0.0194363 ], [ 0.0539744, -0.0413585, -0.0353599 ], [ 0.0113108, -0.0115203, 0.0118019 ], [ -0.0248036, 0.0266313, -0.019143 ], [ -0.0126534, 0.00787862, -0.00454298 ], [ 0.0370245, -0.0296285, 0.0287362 ], [ 0.0220719, -0.0392366, -0.018353 ], [ -0.0047983, -0.00913025, -0.0135456 ], [ -0.0256025, 0.0477696, 0.0194122 ], [ -0.0919393, 0.0793996, -0.0628102 ], [ 0.0296545, 0.0104523, 0.048005 ], [ 0.0599107, -0.0902933, 0.0104413 ], [ -0.120211, 0.0472687, -0.037903 ], [ 0.0188346, 0.00091329, -0.00781353 ], [ 0.101897, -0.0454195, 0.0534467 ], [ -0.0235835, 0.0229034, -0.00861363 ], [ 0.0190536, -0.0291606, -0.00733607 ], [ 0.0185904, 0.0134693, 0.00892391 ], [ -0.0000081, 0.00398553, -0.0209948 ], [ 0.00623656, -0.00122864, -0.0240104 ], [ -0.0130378, -0.00620174, 0.0538843 ] ]
null
[]
null
null
null
-1,103.48744
null
0.058354
0.263084
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:43:22
12529612416430956119618592986025346229866370186640060710860822467468224774306117275710344971322615751304324578064898858777895132540681578636791118842945599
PO_1252961241643095611961859
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
5236587773897301012645573724029036662080124499360942854171015201738021373631138488061470604131316961631891272521726381692678185404456247909352456171511560
CO_5236587773897301012645573
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.53278, 0, 0 ], [ -0.000001, 24.53278, 0 ], [ -0.000001, -0.000001, 24.53278 ] ]
[ [ 25.448, -1.51202, -36.037 ], [ 23.611, -2.00368, -36.007 ], [ 25.8343, -2.55268, -37.503 ], [ 49.2472, 46.6212, -2.64068 ], [ 50.4447, 48.0068, -1.89558 ], [ 50.2574, 45.6977, -3.71098 ], [ 15.3174, 1.32201, 16.3206 ], [ 15.1605, 2.11695, 18.1892 ], [ 14.2521, -0.335682, 16.7341 ], [ -3.705, -12.2869, -1.91462 ], [ -3.55918, -12.6554, -3.55598 ], [ -4.1318, -10.44, -1.69211 ], [ 5.76644, 34.0796, 17.3438 ], [ 6.85017, 34.3425, 18.7984 ], [ 6.39819, 32.5657, 16.2755 ], [ -6.35716, 12.0273, 7.73619 ], [ -6.50196, 13.8121, 7.54976 ], [ -7.581, 10.7829, 6.42783 ], [ 45.0267, 30.646, 15.1927 ], [ 46.6528, 30.3372, 15.162 ], [ 44.2018, 29.1932, 14.0469 ], [ 2.63345, -35.6218, 7.43692 ], [ 3.81475, -36.9709, 7.7825 ], [ 2.83231, -34.638, 8.8808 ], [ 31.8598, -33.385, 18.8735 ], [ 30.3564, -33.9061, 18.2236 ], [ 32.4183, -34.7748, 19.9728 ], [ 8.89342, -27.4034, -24.6522 ], [ 10.4441, -28.1901, -24.8711 ], [ 8.47589, -27.2188, -22.8903 ], [ -13.8672, 2.584, 8.36008 ], [ -12.8854, 2.67539, 6.74445 ], [ -12.9305, 3.64734, 9.40888 ], [ -12.3093, 29.1929, 52.3629 ], [ -13.6475, 27.9561, 51.6392 ], [ -11.1386, 27.9776, 51.8711 ], [ 11.9993, -33.0379, -14.9875 ], [ 11.5911, -34.5994, -16.0802 ], [ 11.9893, -33.4711, -13.2779 ], [ 27.5785, 14.0158, 40.6637 ], [ 25.926, 13.424, 41.4704 ], [ 28.7376, 12.7041, 40.9068 ], [ 2.9741, 0.617822, 0.311882 ], [ 2.64022, 0.591718, 2.06207 ], [ 2.51167, 2.30595, -0.402254 ], [ -32.7242, 28.9164, 32.3472 ], [ -31.4069, 28.1681, 31.3424 ], [ -32.0038, 30.4989, 32.8745 ], [ -33.1128, 11.102, 24.3967 ], [ -33.5943, 10.0602, 23.1027 ], [ -31.3672, 11.098, 23.8021 ], [ -21.012, 64.8867, -21.9205 ], [ -21.9226, 63.7576, -20.5783 ], [ -20.9752, 63.5535, -22.519 ], [ 69.5327, 21.7165, 38.0414 ], [ 68.5906, 23.1898, 37.4014 ], [ 68.7893, 20.9069, 39.3925 ], [ 56.7141, -16.4854, 4.05489 ], [ 55.961, -17.6859, 5.17991 ], [ 58.1865, -16.9102, 3.44915 ], [ 27.487, 16.7468, -12.8638 ], [ 29.0573, 17.6767, -13.0208 ], [ 27.9182, 15.584, -11.2972 ], [ -12.654, 4.57653, 63.1448 ], [ -12.3661, 6.23394, 64.2531 ], [ -11.539, 3.49521, 63.7897 ], [ 8.33802, 2.54261, -0.223756 ], [ 6.83329, 2.35883, 0.582796 ], [ 8.76581, 0.985035, -0.295305 ], [ 44.1176, 2.38616, 28.5523 ], [ 45.0889, 3.64248, 28.0233 ], [ 45.3487, 1.13885, 28.7478 ], [ -1.66415, 58.7461, 31.491 ], [ -3.04393, 59.4879, 31.9973 ], [ -0.346205, 59.7971, 32.0475 ], [ 10.8878, 39.2293, 14.5605 ], [ 9.56246, 38.3005, 13.7573 ], [ 9.83908, 40.2112, 15.7505 ], [ -16.5251, 20.6802, 19.1878 ], [ -16.69, 18.9404, 19.2248 ], [ -16.6265, 20.7539, 21.102 ], [ 29.7623, 35.5457, 49.4238 ], [ 30.5749, 34.5142, 50.6572 ], [ 28.416, 34.7379, 48.6026 ], [ 13.3342, 33.18, 20.5879 ], [ 13.8134, 33.8401, 18.7476 ], [ 14.0197, 31.6171, 20.9763 ], [ 3.27161, -27.0035, 17.2996 ], [ 2.70927, -27.0371, 15.4682 ], [ 5.19148, -27.2734, 17.6388 ], [ -0.028392, 19.4045, 1.46267 ], [ 1.2546, 17.9561, 1.48938 ], [ 0.278024, 20.2583, -0.136022 ], [ 1.17924, 4.16538, 13.3462 ], [ 1.21096, 5.59578, 11.8897 ], [ 1.12093, 2.44826, 12.551 ], [ -33.4296, 52.6305, -28.1346 ], [ -31.8142, 53.795, -28.5179 ], [ -33.7113, 51.938, -26.4787 ], [ 5.80201, 53.2557, -17.4339 ], [ 7.3598, 52.7557, -17.0652 ], [ 4.84029, 51.8293, -18.2742 ], [ -38.4634, 36.1079, 7.00761 ], [ -36.8842, 35.207, 6.27058 ], [ -40.0374, 35.6174, 6.09426 ], [ 13.6966, 34.5009, 15.6106 ], [ 14.965, 34.4026, 14.2436 ], [ 12.1837, 35.3551, 14.8453 ], [ -16.669, -13.0453, 11.6675 ], [ -15.7362, -12.9526, 9.93865 ], [ -16.7599, -14.9362, 12.0716 ], [ -47.2956, 2.3031, 18.0057 ], [ -46.3877, 0.704298, 18.0668 ], [ -47.8156, 2.5638, 16.45 ], [ -22.2561, -17.4353, 34.1104 ], [ -20.726, -18.2219, 33.0866 ], [ -23.7173, -17.0526, 33.0558 ], [ 15.4971, 16.1491, 25.7292 ], [ 15.9533, 16.2973, 27.3916 ], [ 15.3229, 14.294, 25.6103 ], [ -21.3472, -0.247072, 29.6423 ], [ -20.633, -1.84603, 29.1268 ], [ -23.1128, -0.25978, 29.6423 ], [ 42.4799, 10.3862, 37.7058 ], [ 43.4378, 8.99352, 38.0941 ], [ 42.9207, 10.8735, 35.8156 ], [ -6.6772, -29.687, -6.72683 ], [ -5.45762, -30.215, -5.22106 ], [ -6.71289, -31.4546, -7.6447 ], [ 56.3941, -17.9312, -11.4191 ], [ 57.2227, -19.5201, -11.3375 ], [ 54.8463, -18.6928, -11.9425 ], [ 9.20561, -0.911893, 12.9135 ], [ 10.024, -0.112985, 11.4649 ], [ 10.7506, -1.7839, 13.3841 ], [ -35.0426, -3.62957, 48.0949 ], [ -34.9535, -3.16318, 46.0833 ], [ -34.2661, -5.37541, 48.1171 ], [ 17.4572, -8.8809, -10.2781 ], [ 15.5177, -9.03149, -9.88633 ], [ 18.0558, -10.5107, -10.6023 ], [ 22.0155, 19.1038, 8.93577 ], [ 22.2571, 19.7773, 10.4896 ], [ 23.2863, 17.9157, 8.5568 ], [ 12.538, 21.3826, -7.54006 ], [ 10.9762, 20.9548, -6.67163 ], [ 13.9419, 20.3577, -6.96328 ], [ 22.7225, 47.2525, 29.515 ], [ 22.4271, 46.2427, 30.8136 ], [ 23.1701, 45.764, 28.309 ], [ -9.8294, 9.09688, 4.65623 ], [ -9.6624, 9.71799, 2.57299 ], [ -10.368, 7.46557, 4.51534 ], [ 17.9756, -22.4746, 12.193 ], [ 16.8713, -21.8201, 10.8247 ], [ 16.5096, -22.7649, 13.6089 ], [ -1.43371, 11.6919, 41.9527 ], [ -0.588804, 10.2701, 42.272 ], [ -3.08993, 11.2921, 41.1175 ], [ 44.5312, 41.799, -1.43403 ], [ 45.6353, 42.3763, -0.295783 ], [ 42.9903, 41.8611, -0.390436 ], [ 25.7546, 7.71875, -31.1577 ], [ 27.6062, 8.1333, -31.501 ], [ 25.9491, 5.70294, -30.3717 ], [ -18.4949, 44.5987, 4.33806 ], [ -19.6729, 43.0075, 3.81749 ], [ -17.8687, 43.3872, 5.93031 ], [ 7.19601, -29.6422, 34.66 ], [ 8.74952, -30.915, 34.5007 ], [ 7.41488, -28.3085, 35.6334 ], [ -1.90244, 30.5493, 2.60805 ], [ -1.54553, 31.5812, 4.03985 ], [ -1.62556, 31.4768, 0.883977 ], [ -8.00552, -7.77001, 6.90119 ], [ -9.27712, -7.52945, 8.25786 ], [ -6.66123, -6.32437, 7.05973 ], [ -5.15095, 6.75507, 20.6029 ], [ -3.91278, 5.52825, 21.3201 ], [ -4.91291, 6.85485, 18.7875 ], [ 24.8166, -15.7985, -1.32301 ], [ 24.6218, -16.1058, -3.37 ], [ 23.7113, -14.468, -0.9253 ], [ 22.9959, 2.66534, 46.4777 ], [ 22.1742, 1.23817, 46.4521 ], [ 23.9714, 2.62678, 44.8892 ], [ 15.465, 25.75, 50.4235 ], [ 17.1872, 26.1281, 51.2884 ], [ 15.0784, 23.7678, 50.096 ], [ -16.005, 10.9388, 21.2299 ], [ -14.4791, 10.1971, 21.4755 ], [ -17.2033, 10.8189, 22.6899 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
12425930166263511133067091982562057218585709402328055067040328377251894707391152158390778357087200724415314592383238487031853137174986888307084228705284957
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.0277609, -0.0227255, -0.03208 ], [ 0.0129945, 0.0134695, 0.0228737 ], [ 0.0161497, 0.00924631, 0.00666674 ], [ 0.00316593, 0.0520816, 0.0485738 ], [ -0.0302471, -0.0372062, -0.0120908 ], [ 0.0269914, -0.0202357, -0.0412281 ], [ -0.0491703, -0.0360978, 0.0720757 ], [ 0.0156676, -0.00950968, -0.0449944 ], [ 0.0283351, 0.04441, -0.0231608 ], [ -0.0211364, 0.0340237, 0.0962125 ], [ 0.00962672, -0.0121044, -0.0845828 ], [ 0.0124096, -0.0221216, -0.0106786 ], [ 0.00568916, -0.0429596, -0.0406131 ], [ 0.0103251, -0.00265994, 0.00594425 ], [ -0.00599782, 0.0448166, 0.0251486 ], [ -0.028875, -0.0885749, -0.0284778 ], [ -0.017752, 0.0144222, -0.0131028 ], [ 0.0422318, 0.05962, 0.0476602 ], [ -0.144516, -0.0196218, -0.0337374 ], [ 0.120544, -0.0220746, -0.0049877 ], [ 0.0228328, 0.0387258, 0.035053 ], [ 0.00347791, -0.0406691, -0.0346642 ], [ -0.00394149, 0.00114131, -0.0040554 ], [ -0.00002957, 0.0379222, 0.0415215 ], [ 0.0649189, 0.00465532, 0.0345975 ], [ -0.0617331, -0.012491, -0.0260145 ], [ 0.00054164, 0.00764003, -0.0088158 ], [ -0.0419155, 0.0238341, -0.00341911 ], [ 0.0409882, -0.0139862, 0.00662328 ], [ 0.0000456, -0.0152338, -0.00255928 ], [ 0.00245527, -0.0185355, -0.045437 ], [ -0.0166089, 0.00063862, 0.0262964 ], [ 0.0158143, 0.0202804, 0.0237885 ], [ -0.0749215, -0.0280498, -0.00753439 ], [ 0.00779117, 0.0508514, 0.0120671 ], [ 0.0618947, -0.0222945, -0.0112229 ], [ -0.00834848, -0.0139921, -0.0627866 ], [ 0.00721321, 0.0329296, 0.0299135 ], [ -0.00248312, -0.0137618, 0.033458 ], [ -0.0454912, 0.0160262, 0.0195494 ], [ 0.0317291, 0.0141292, -0.0257391 ], [ 0.0164091, -0.0348696, -0.00123068 ], [ 0.00405641, 0.0391784, -0.0589717 ], [ -0.0027629, 0.00338423, 0.0249317 ], [ 0.00221944, -0.0315807, 0.0192665 ], [ -0.00236426, 0.00954464, 0.00656611 ], [ 0.00340945, -0.00672895, -0.00954876 ], [ -0.00392357, -0.00104338, -0.00136189 ], [ 0.0281944, 0.0182953, 0.0400548 ], [ -0.0512229, -0.0364341, -0.0498329 ], [ 0.0170339, 0.0143621, 0.0182213 ], [ -0.0627839, 0.271331, 0.206534 ], [ 0.0124403, 0.0599167, 0.0160121 ], [ 0.0527891, -0.339058, -0.219694 ], [ 0.0269111, 0.0353519, -0.0574732 ], [ 0.00103301, -0.014329, 0.0151674 ], [ -0.0275543, -0.0146008, 0.0396125 ], [ -0.112013, 0.0620839, 0.0322248 ], [ 0.00364814, -0.0160554, 0.00053589 ], [ 0.107137, -0.0451448, -0.0374184 ], [ 0.0174321, -0.03807, 0.0423861 ], [ -0.00060446, 0.00465029, -0.00994355 ], [ -0.0263374, 0.0311756, -0.0398226 ], [ -0.0522056, 0.124816, -0.00218071 ], [ -0.00897285, -0.0567655, -0.0429405 ], [ 0.0616896, -0.0669149, 0.040301 ], [ 0.0120136, 0.147299, -0.00401121 ], [ -0.0626869, 0.00436967, 0.0260212 ], [ 0.0529081, -0.154416, -0.0222545 ], [ -0.0767946, -0.0578138, 0.0345685 ], [ 0.056511, 0.0969121, -0.0424368 ], [ 0.0171617, -0.0429858, 0.010028 ], [ 0.0988296, -0.0730673, -0.0417421 ], [ -0.116177, 0.0576068, 0.0342697 ], [ 0.0197541, 0.0202645, 0.00280021 ], [ -0.0100839, 0.0254782, 0.0205179 ], [ -0.00969279, -0.0180554, -0.0151246 ], [ 0.0182574, -0.00856839, -0.00487286 ], [ 0.00391152, 0.0384506, 0.0530487 ], [ -0.00979382, -0.061152, -0.0224353 ], [ 0.00225286, 0.025733, -0.0290641 ], [ 0.0166506, 0.0342779, -0.00092426 ], [ -0.00338597, -0.0178363, 0.0124423 ], [ -0.0265507, -0.0234259, -0.00470535 ], [ -0.00486835, 0.0687442, -0.0474848 ], [ -0.0135405, -0.0294736, 0.0513402 ], [ 0.0149166, -0.0436272, -0.00530161 ], [ 0.0408602, -0.00568045, -0.00315957 ], [ 0.0161533, 0.00151955, 0.0322759 ], [ -0.0521572, 0.00271169, -0.0182399 ], [ 0.0213416, -0.0474129, 0.00919428 ], [ -0.0298402, 0.0326971, 0.00622986 ], [ -0.00585503, 0.0133525, -0.00834665 ], [ -0.00475221, 0.0072068, -0.0447018 ], [ 0.00799159, -0.0508666, 0.0357254 ], [ 0.00040197, 0.0334627, 0.00761544 ], [ 0.0163606, 0.0261201, -0.037531 ], [ -0.0371163, -0.0283013, 0.0325736 ], [ 0.0149658, 0.00081695, 0.00921767 ], [ -0.117843, 0.0169165, -0.0426656 ], [ 0.0969045, -0.0381517, 0.0275107 ], [ 0.0194279, 0.018357, 0.0175736 ], [ 0.00959495, -0.0130476, -0.018866 ], [ -0.0403165, 0.0136338, 0.00785391 ], [ 0.0354291, -0.00035905, 0.00525381 ], [ -0.0327608, 0.00717513, -0.0253231 ], [ -0.00354097, 0.00470824, 0.0137148 ], [ 0.0310818, -0.0124788, 0.0202663 ], [ 0.0214588, -0.0293369, -0.0414293 ], [ -0.0211985, -0.00727305, 0.0511079 ], [ 0.00306223, 0.041058, -0.00909941 ], [ 0.0279169, -0.00101372, 0.117975 ], [ -0.00230978, -0.00954841, -0.00384927 ], [ -0.0296997, 0.0189659, -0.108507 ], [ 0.0330545, -0.0051552, -0.0295295 ], [ -0.0512416, 0.0137675, 0.0247981 ], [ 0.0124514, -0.0056075, -0.00059192 ], [ -0.0107548, -0.0279944, -0.0435817 ], [ 0.0104403, 0.0173381, 0.060727 ], [ 0.00025145, 0.0164569, -0.0162411 ], [ 0.0339344, 0.028029, 0.0063629 ], [ 0.00175162, -0.0102538, 0.00775318 ], [ -0.0363113, -0.016097, 0.00711063 ], [ -0.00971878, 0.0643365, -0.0767011 ], [ 0.0356919, -0.0490302, 0.0146841 ], [ -0.0182676, -0.0143984, 0.0495163 ], [ 0.0424442, -0.0741309, 0.0341568 ], [ -0.0426915, 0.0259206, -0.0458756 ], [ 0.00077951, 0.0495, 0.0141409 ], [ -0.0204889, -0.0116948, -0.00079162 ], [ 0.0392122, -0.00722583, 0.0103916 ], [ -0.0273013, 0.0144154, -0.00404179 ], [ 0.0327602, -0.00232164, -0.022146 ], [ -0.0222179, 0.00794955, -0.00037872 ], [ -0.0129044, -0.00562282, 0.0197605 ], [ 0.0206395, -0.0158203, -0.0891951 ], [ -0.00203074, -0.0147969, 0.0837921 ], [ -0.0183687, 0.0332331, 0.00681184 ], [ -0.0747456, 0.0330414, 0.0238538 ], [ 0.0643007, -0.00393763, -0.0180879 ], [ 0.00367341, -0.0324172, -0.00179797 ], [ -0.0237924, -0.0146151, -0.0704767 ], [ 0.00490559, 0.0187429, 0.0649812 ], [ 0.0140442, -0.010342, 0.00592296 ], [ 0.0183106, 0.0000454, -0.00348332 ], [ -0.00371379, 0.00252393, 0.00501906 ], [ -0.00551749, -0.00166278, -0.0039099 ], [ 0.0276642, 0.013255, -0.108073 ], [ -0.0250239, -0.0497816, 0.0995468 ], [ -0.00071931, 0.04239, 0.00577844 ], [ 0.022187, 0.0932477, -0.0697713 ], [ 0.00536823, -0.0170046, 0.0732502 ], [ -0.0180083, -0.0634108, -0.0006016 ], [ -0.0623235, 0.00257815, 0.0302528 ], [ 0.0229394, -0.00596116, 0.00492587 ], [ 0.0544706, 0.0044715, -0.0261503 ], [ -0.0947977, 0.090397, -0.0271784 ], [ 0.0418928, -0.0905762, 0.010656 ], [ 0.0413605, 0.00583829, 0.0134876 ], [ -0.0760403, -0.0267168, -0.0393621 ], [ 0.0763338, 0.0353627, 0.052855 ], [ 0.0015506, -0.00918212, -0.015918 ], [ 0.027688, -0.0935981, 0.0419156 ], [ -0.027545, 0.00390489, 0.0112045 ], [ -0.00443778, 0.0785894, -0.0421243 ], [ -0.0195796, -0.123943, 0.0551588 ], [ 0.0385842, 0.0609322, -0.00318618 ], [ -0.0150783, 0.0704521, -0.0525948 ], [ 0.0196617, -0.142932, -0.0807144 ], [ -0.0442418, 0.055209, 0.0147572 ], [ 0.0339615, 0.0854625, 0.0646548 ], [ 0.00187857, 0.0086099, -0.0483746 ], [ 0.00139978, 0.0168242, -0.0027707 ], [ 0.00336503, -0.0235541, 0.0548011 ], [ 0.0386358, 0.0529485, 0.00983845 ], [ 0.00992646, -0.00177697, -0.015012 ], [ -0.0457472, -0.0474944, 0.00259255 ], [ 0.00819469, -0.0115231, 0.00651437 ], [ -0.00699707, 0.0126055, -0.0147931 ], [ 0.00902517, -0.00677629, 0.00062078 ], [ 0.01275, -0.0331492, -0.0749023 ], [ 0.0133387, 0.0137041, 0.0729799 ], [ -0.0196065, 0.026024, -0.0023053 ], [ 0.0580746, 0.115582, -0.0124503 ], [ -0.0612148, -0.108018, 0.00188094 ], [ -0.00172431, -0.00469384, 0.00998255 ], [ 0.00827365, -0.0554806, -0.00019006 ], [ -0.032645, -0.0200875, -0.0154298 ], [ 0.0235935, 0.0727315, 0.0117404 ], [ -0.0744822, 0.0386029, -0.00612709 ], [ 0.0619364, -0.0341454, 0.0125867 ], [ 0.0187178, 0.00197719, -0.00769459 ] ]
null
[]
null
null
null
-1,103.44685
null
0.062026
0.407446
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:19:26
8483419509084907899226767286486262586778619652867918219125768684486414405998567541287199537129227565836012527874185411229544144590771089552548508258778189
PO_8483419509084907899226767
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
5280417849701100474668105730135567500927974063756662880637176989468831603204426025855510385984815326972209922812270057054601343646207983277579150008543139
CO_5280417849701100474668105
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.39485, 0, 0 ], [ -0.000001, 24.39485, 0 ], [ -0.000001, -0.000001, 24.39485 ] ]
[ [ 23.9133, -4.14356, -28.7378 ], [ 22.7264, -4.33441, -30.3923 ], [ 24.9479, -5.85842, -29.2069 ], [ 49.9547, 46.2538, 1.02666 ], [ 48.7196, 47.3958, 0.997149 ], [ 49.4242, 45.4375, -0.388092 ], [ 10.0053, 2.36289, 14.8869 ], [ 11.5485, 3.10662, 15.5418 ], [ 9.7426, 0.876526, 16.0527 ], [ -5.91573, -10.5101, -4.2194 ], [ -4.60992, -11.3599, -4.71803 ], [ -5.31177, -9.19637, -3.33558 ], [ 4.94746, 32.5759, 19.3055 ], [ 6.22745, 32.5287, 20.4505 ], [ 5.46367, 31.7865, 17.5571 ], [ -3.91666, 8.74739, 6.06287 ], [ -4.57616, 7.81929, 7.60589 ], [ -5.19839, 8.41943, 4.81362 ], [ 44.971, 24.9764, 13.0151 ], [ 46.5413, 25.4102, 12.6553 ], [ 44.4076, 24.3501, 11.333 ], [ -0.294573, -28.6565, 8.36429 ], [ 0.055716, -29.7241, 6.64274 ], [ -1.30798, -27.1008, 8.01575 ], [ 34.0935, -34.0031, 17.7062 ], [ 35.7041, -34.4229, 18.4615 ], [ 32.737, -34.8055, 18.6384 ], [ 9.94057, -26.9352, -24.7327 ], [ 11.4078, -27.3925, -25.7327 ], [ 9.7875, -27.886, -23.2491 ], [ -8.07442, 3.40359, 7.55595 ], [ -8.78401, 3.61068, 5.81194 ], [ -9.29451, 2.70464, 8.54614 ], [ -11.741, 28.259, 51.7367 ], [ -13.6619, 28.0594, 52.0029 ], [ -11.0073, 27.1203, 50.2857 ], [ 14.7979, -28.4654, -13.7018 ], [ 15.5183, -30.1922, -14.6168 ], [ 14.4259, -28.9731, -11.7705 ], [ 29.0333, 14.9673, 38.7248 ], [ 28.0838, 13.8521, 38.2828 ], [ 30.681, 13.9334, 38.1403 ], [ -0.780978, 2.65898, 1.94466 ], [ -0.453299, 3.68904, 3.6706 ], [ 0.597525, 3.28314, 1.12873 ], [ -29.681, 23.5342, 32.4016 ], [ -30.5952, 25.0777, 32.0312 ], [ -31.1241, 22.5811, 33.4285 ], [ -33.5048, 11.4962, 23.474 ], [ -34.6231, 11.1926, 22.1243 ], [ -31.9756, 12.0925, 22.7342 ], [ -18.739, 63.228, -20.5777 ], [ -18.3905, 62.165, -19.1125 ], [ -19.5346, 62.4648, -22.1062 ], [ 68.1783, 20.5075, 40.9133 ], [ 68.5809, 21.8582, 39.8171 ], [ 66.3776, 20.8634, 41.4134 ], [ 56.5163, -20.5963, 4.43386 ], [ 56.5701, -22.017, 5.83558 ], [ 55.891, -21.7785, 2.69856 ], [ 30.8869, 19.6351, -12.0778 ], [ 31.9951, 19.3187, -13.675 ], [ 30.0648, 18.2264, -11.4919 ], [ -17.2782, 6.69182, 63.1739 ], [ -16.7013, 8.31752, 62.5502 ], [ -15.8225, 5.77033, 62.9385 ], [ 5.97485, 0.917207, 0.234336 ], [ 4.82635, -0.547647, 0.775854 ], [ 7.66603, 0.362128, -0.192495 ], [ 44.0088, 4.55056, 24.194 ], [ 43.2445, 6.02173, 25.161 ], [ 45.521, 3.98913, 25.2707 ], [ -2.38954, 62.2131, 27.9326 ], [ -2.60047, 61.0676, 29.2579 ], [ -0.871702, 62.9388, 28.5795 ], [ 10.9929, 37.1011, 8.66268 ], [ 9.39289, 37.048, 7.71699 ], [ 11.9414, 37.313, 7.03385 ], [ -18.1625, 20.3846, 20.5427 ], [ -19.3989, 19.0084, 20.5235 ], [ -17.0347, 20.1497, 22.2133 ], [ 30.471, 33.1053, 52.1352 ], [ 30.8487, 31.5088, 52.7472 ], [ 29.3706, 33.0467, 50.8814 ], [ 12.146, 33.7575, 19.8701 ], [ 13.1059, 34.9025, 18.6261 ], [ 12.8468, 32.2046, 19.4521 ], [ 2.74063, -24.1921, 18.7512 ], [ 2.03231, -25.4976, 19.373 ], [ 4.53488, -24.5218, 19.1861 ], [ 1.23692, 17.5574, 4.3149 ], [ 3.09109, 16.7038, 4.6124 ], [ 1.64169, 19.3151, 2.99232 ], [ 1.5083, 2.14068, 13.9338 ], [ 2.53287, 1.01973, 12.9975 ], [ 1.66644, 1.54769, 15.7917 ], [ -34.6943, 53.234, -30.8074 ], [ -33.1286, 53.4589, -31.6009 ], [ -34.2048, 52.6505, -29.3179 ], [ 8.06924, 48.5824, -16.3198 ], [ 9.40694, 48.9795, -14.9861 ], [ 6.55199, 48.3348, -15.0758 ], [ -34.2711, 39.8022, 3.35543 ], [ -33.9599, 38.4557, 1.99462 ], [ -36.094, 40.4715, 2.91578 ], [ 20.5027, 36.3883, 12.9461 ], [ 20.3322, 38.3669, 13.2212 ], [ 18.8802, 35.3048, 12.0464 ], [ -18.9445, -13.0337, 7.67887 ], [ -18.8821, -14.3748, 6.16678 ], [ -20.1103, -13.3019, 9.15294 ], [ -47.3256, 4.35696, 21.5352 ], [ -47.0509, 2.78666, 20.8103 ], [ -46.2794, 5.76207, 21.1691 ], [ -22.7916, -13.1604, 35.7847 ], [ -22.0843, -15.2106, 36.2108 ], [ -24.773, -13.0752, 36.1882 ], [ 16.4097, 16.2916, 32.7336 ], [ 18.3121, 16.6865, 33.3492 ], [ 16.5786, 15.8475, 31.1046 ], [ -20.6869, -1.12304, 35.0569 ], [ -19.9492, -2.44706, 36.2867 ], [ -22.3831, -1.74734, 34.1378 ], [ 42.8405, 7.32404, 35.0042 ], [ 42.162, 5.88606, 33.4995 ], [ 42.9971, 6.65506, 36.7016 ], [ -9.81101, -35.6951, -7.48165 ], [ -8.4006, -35.4161, -6.32487 ], [ -9.72406, -37.0972, -8.72012 ], [ 51.7667, -17.7262, -12.7543 ], [ 53.1834, -17.9968, -11.6549 ], [ 50.5026, -19.0585, -12.053 ], [ 13.1331, 0.984037, 10.153 ], [ 13.1299, 1.74174, 12.0674 ], [ 13.3307, -1.03143, 10.6578 ], [ -34.1927, -3.85734, 45.8473 ], [ -34.6173, -4.08312, 43.8903 ], [ -32.8805, -5.08206, 46.0337 ], [ 9.06002, -12.0341, -10.8535 ], [ 9.81064, -11.3779, -9.49263 ], [ 9.76451, -11.4409, -12.416 ], [ 20.3407, 17.2718, 12.1749 ], [ 19.6278, 18.3556, 13.8668 ], [ 22.31, 17.898, 11.5989 ], [ 9.49475, 21.6571, -8.3982 ], [ 8.6792, 21.0766, -6.8245 ], [ 7.98341, 21.0217, -9.81239 ], [ 24.3177, 53.8315, 31.1552 ], [ 25.0256, 53.8019, 32.6726 ], [ 23.3628, 55.3605, 31.0628 ], [ -8.38537, 7.96048, 2.63242 ], [ -8.74908, 9.10036, 1.21005 ], [ -9.67092, 6.67622, 2.44439 ], [ 13.8321, -29.7814, 16.1483 ], [ 12.0581, -29.1603, 16.0234 ], [ 14.085, -31.5547, 16.5874 ], [ 3.12819, 16.2525, 44.0177 ], [ 2.20584, 14.5599, 44.3371 ], [ 3.58, 15.5192, 42.174 ], [ 43.5093, 41.7218, -0.57409 ], [ 45.5468, 41.9327, -0.189194 ], [ 42.688, 40.7374, 1.03038 ], [ 21.5153, 10.3015, -31.1046 ], [ 21.214, 8.62863, -30.6301 ], [ 20.9464, 10.8432, -32.9415 ], [ -14.6987, 42.4204, 3.69221 ], [ -16.1992, 40.9648, 3.11875 ], [ -14.7338, 43.1741, 5.42183 ], [ 9.60456, -29.2031, 33.0382 ], [ 11.1139, -28.7698, 33.5964 ], [ 9.13921, -27.2994, 32.4737 ], [ 2.52332, 35.6644, 0.625954 ], [ 1.11368, 35.9491, 1.39942 ], [ 2.27075, 35.2839, -1.45112 ], [ -10.3304, -13.9551, 12.3538 ], [ -8.81391, -14.9736, 11.7286 ], [ -11.6906, -13.7662, 11.4094 ], [ -5.91658, 4.80968, 14.9774 ], [ -4.41436, 5.08017, 16.3859 ], [ -5.68877, 2.97521, 14.5619 ], [ 25.437, -13.1986, -4.23865 ], [ 24.3441, -13.6377, -5.5185 ], [ 26.8743, -14.3333, -4.88209 ], [ 21.3888, 5.36202, 43.5824 ], [ 20.2607, 5.48452, 44.8294 ], [ 22.7425, 4.8586, 44.484 ], [ 15.2344, 26.3711, 46.7063 ], [ 16.9804, 27.0448, 47.5092 ], [ 15.6324, 24.6337, 46.0073 ], [ -16.7, 10.5095, 22.8793 ], [ -14.9393, 10.4574, 22.7987 ], [ -17.2743, 10.2779, 24.4856 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1939335000156585840343286007602250159095883182441873927586631943614105025200989965963645667311173193091282978430727235353514864270901351562387447004265502
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.00910998, -0.0756672, -0.0884065 ], [ 0.0313764, 0.019765, 0.0688403 ], [ -0.0184984, 0.0554101, 0.0270013 ], [ 0.0737581, -0.0364955, 0.0348059 ], [ -0.0649228, 0.0809126, 0.025037 ], [ -0.00423484, -0.0462797, -0.062893 ], [ 0.00936351, -0.0200843, 0.0195266 ], [ -0.00483182, 0.00065192, 0.0082363 ], [ 0.00277386, 0.0206185, -0.0289957 ], [ -0.128118, 0.00482359, -0.00622658 ], [ 0.109064, -0.081898, -0.0495149 ], [ 0.02155, 0.0733285, 0.0522296 ], [ -0.0483068, -0.0329116, -0.102992 ], [ 0.0560306, 0.0055945, 0.0381883 ], [ -0.00453028, 0.0229505, 0.0566651 ], [ -0.00950449, -0.024818, 0.0265525 ], [ 0.0178454, 0.0330254, -0.0259996 ], [ -0.00349225, 0.00204442, -0.0035264 ], [ -0.104897, -0.0485704, -0.004536 ], [ 0.106345, 0.0339619, -0.00778401 ], [ -0.00113763, 0.00605779, 0.013159 ], [ -0.00771557, 0.00832363, -0.0293119 ], [ -0.00284031, 0.0299983, 0.0406459 ], [ 0.00876956, -0.0364871, -0.00389507 ], [ -0.00187947, 0.00280053, 0.0103028 ], [ -0.0112132, -0.00390474, -0.00101803 ], [ 0.0114584, 0.00431189, 0.00113366 ], [ -0.00660506, 0.0228598, -0.036218 ], [ 0.00175336, -0.00423455, 0.0143868 ], [ 0.0103462, -0.0261921, 0.0276867 ], [ 0.0587143, 0.049915, -0.0777418 ], [ 0.00409294, -0.00106662, 0.0307908 ], [ -0.0565838, -0.0311725, 0.0382863 ], [ 0.00718273, -0.0360239, -0.0392548 ], [ 0.0368639, 0.00329818, -0.00323986 ], [ -0.0357596, 0.033038, 0.0430143 ], [ -0.00115141, -0.0480743, 0.0503494 ], [ -0.0270962, 0.0405283, 0.0136788 ], [ 0.0180638, 0.0117242, -0.0651071 ], [ 0.214989, 0.151617, 0.0612474 ], [ -0.192496, -0.187708, -0.0826925 ], [ -0.0264234, 0.035624, 0.0259511 ], [ -0.0282846, 0.0217119, 0.0971419 ], [ -0.0165844, -0.0426519, -0.0394914 ], [ 0.050194, 0.0188084, -0.0491945 ], [ -0.049167, -0.0367128, 0.0490562 ], [ 0.00437761, 0.00764706, -0.00645373 ], [ 0.0479763, 0.0217903, -0.0374668 ], [ 0.00689734, 0.00651644, 0.0310572 ], [ -0.0176569, -0.0113557, -0.0174843 ], [ 0.00970372, 0.00604611, -0.00948318 ], [ 0.00212669, 0.0321298, -0.0339063 ], [ -0.0177002, -0.00944941, -0.00489925 ], [ 0.00888126, -0.00786387, 0.0313663 ], [ -0.0394466, -0.00983976, 0.0152454 ], [ 0.0083484, 0.0238437, -0.014638 ], [ 0.0357897, -0.0121459, -0.0102617 ], [ -0.0148054, -0.0892479, -0.030847 ], [ -0.00267482, 0.042815, -0.0379423 ], [ 0.00956093, 0.0412129, 0.0615695 ], [ 0.0381562, 0.0492122, -0.0220659 ], [ -0.0119032, 0.00086884, 0.0256065 ], [ -0.0244291, -0.0546309, 0.0155507 ], [ -0.027221, 0.047559, 0.00068423 ], [ -0.00798713, 0.00650068, 0.00537449 ], [ 0.0335169, -0.0459831, 0.00170563 ], [ -0.0254502, -0.0140284, 0.0223539 ], [ 0.0372581, 0.0345065, -0.0182106 ], [ -0.00781843, -0.0190531, -0.0010851 ], [ -0.0054139, 0.0279205, 0.032635 ], [ 0.0103139, -0.0314618, -0.0189715 ], [ -0.01939, 0.00131979, -0.0223089 ], [ 0.00979665, 0.0116069, -0.0119055 ], [ -0.0223069, -0.0334896, 0.0198358 ], [ 0.00896215, 0.0231232, -0.00937566 ], [ -0.0070283, 0.00434929, -0.0698403 ], [ -0.00407811, -0.0065476, 0.0299171 ], [ 0.00902016, 0.00109012, 0.0398932 ], [ 0.0289603, -0.0111507, 0.055022 ], [ 0.0133557, 0.00505546, -0.0007552 ], [ -0.0375488, 0.0143734, -0.0605845 ], [ 0.066529, 0.0435926, 0.0697097 ], [ 0.0122614, -0.0486889, 0.00848335 ], [ -0.0796383, -0.00519647, -0.0676717 ], [ 0.0132635, 0.0649842, -0.0225407 ], [ -0.0294445, -0.0187008, 0.0275421 ], [ 0.0106342, -0.0445787, -0.00682479 ], [ 0.104005, 0.121198, -0.0508788 ], [ -0.0839313, -0.139718, 0.0595465 ], [ -0.0228783, 0.00780903, -0.0081304 ], [ 0.0781384, 0.0461496, -0.0428371 ], [ -0.0608541, 0.0267385, -0.0133991 ], [ -0.0204678, -0.0700276, 0.0550316 ], [ -0.0207565, 0.00731174, 0.061673 ], [ 0.0160036, -0.0171093, -0.0183579 ], [ -0.00040489, 0.0155931, -0.0479007 ], [ -0.0490778, 0.040402, -0.0791402 ], [ 0.0279793, 0.00887459, -0.0301601 ], [ 0.0177869, -0.0465656, 0.102985 ], [ 0.0039711, 0.00323677, 0.0701948 ], [ -0.0175449, 0.00702748, -0.0354449 ], [ 0.0115567, 0.00445311, -0.0381729 ], [ -0.0438785, -0.0216953, -0.0537516 ], [ -0.0112259, 0.0302966, 0.0348193 ], [ 0.0528949, -0.0108019, 0.0203848 ], [ -0.0558337, -0.00738217, -0.0127028 ], [ -0.0102138, -0.052904, -0.0266621 ], [ 0.072832, 0.0624884, 0.0333093 ], [ 0.00769735, -0.0310621, -0.0208948 ], [ -0.0153539, 0.0324553, 0.0522818 ], [ 0.0065919, 0.00081936, -0.0359254 ], [ -0.0449422, 0.0327759, 0.0455444 ], [ 0.0294157, -0.0262712, -0.0271104 ], [ 0.0180951, -0.00446111, -0.0165532 ], [ -0.0404687, -0.0422538, 0.0317335 ], [ -0.0361557, 0.0530111, -0.0157231 ], [ 0.0706701, -0.00606007, -0.0156308 ], [ 0.0755876, 0.0365779, 0.109575 ], [ -0.0661895, -0.0194038, -0.0156471 ], [ -0.00295898, -0.0168747, -0.0840949 ], [ -0.0365822, -0.0197361, -0.00164817 ], [ -0.0220939, 0.0128532, -0.0387473 ], [ 0.0644435, 0.00082169, 0.0316894 ], [ -0.0285046, -0.0238607, -0.0653482 ], [ 0.0106289, 0.0374857, 0.0709988 ], [ 0.00067446, -0.0254777, -0.0013948 ], [ -0.0103746, -0.00482075, 0.00337626 ], [ 0.00687291, -0.0115232, -0.0121044 ], [ 0.00986397, 0.0214185, 0.00187219 ], [ -0.0474987, -0.0418725, 0.0127144 ], [ 0.0178396, -0.00483414, 0.00427176 ], [ 0.0338663, 0.0320342, -0.0122367 ], [ -0.00477703, -0.049989, 0.109786 ], [ -0.00827595, -0.0276875, -0.0764795 ], [ 0.00608144, 0.0656597, -0.02715 ], [ -0.0183795, -0.00063691, -0.0764513 ], [ 0.00979827, 0.00579179, 0.0609552 ], [ 0.0080472, -0.00374469, 0.012391 ], [ -0.0612931, -0.0479777, -0.0836411 ], [ 0.0439865, 0.0427758, 0.0720307 ], [ 0.00678802, 0.00307972, 0.00009014 ], [ 0.0509038, 0.0525882, 0.0377006 ], [ 0.0383488, -0.0345449, -0.0647075 ], [ -0.0890015, -0.0182611, 0.0267771 ], [ -0.0629665, -0.0289927, -0.0242156 ], [ 0.00450805, 0.00458678, -0.00861999 ], [ 0.0553031, 0.0132152, 0.0367209 ], [ -0.0386583, -0.00512136, -0.0870829 ], [ 0.0469289, -0.00340546, 0.0820978 ], [ -0.00815967, 0.0107212, -0.00418823 ], [ 0.00428993, 0.00111097, -0.0148536 ], [ 0.0053058, 0.00072942, 0.0104937 ], [ -0.00467492, -0.00532555, 0.0091424 ], [ 0.011149, 0.0056316, 0.00316539 ], [ 0.00298951, -0.0116356, 0.00362433 ], [ -0.0162958, 0.0102732, -0.0110413 ], [ -0.0206383, -0.0807716, -0.0684244 ], [ 0.0146585, 0.0339379, 0.0154974 ], [ 0.00144156, 0.0420353, 0.045485 ], [ 0.052472, -0.0244314, 0.070941 ], [ -0.0920151, -0.012438, -0.00886057 ], [ 0.0398337, 0.0417546, -0.0582796 ], [ -0.0122024, 0.0573535, -0.0484741 ], [ -0.0065363, -0.0318348, -0.00210768 ], [ 0.0131789, -0.0220375, 0.0356373 ], [ -0.0397538, -0.0385976, -0.0336353 ], [ 0.0478097, 0.0584538, 0.0486965 ], [ -0.012482, -0.0292614, -0.0177145 ], [ -0.100412, 0.0306875, -0.0569372 ], [ 0.111556, 0.00496331, 0.0448748 ], [ -0.0120787, -0.0393918, 0.00642149 ], [ 0.131371, -0.0404295, -0.134226 ], [ -0.126302, 0.0209534, 0.0531293 ], [ -0.0119338, 0.0235658, 0.0856286 ], [ 0.131282, -0.0322572, 0.0807275 ], [ -0.051918, 0.0179769, -0.00544453 ], [ -0.0705717, 0.00343371, -0.0736553 ], [ 0.0499961, -0.0138661, 0.0537554 ], [ -0.0509493, -0.0125409, -0.0453654 ], [ 0.00426798, 0.029135, -0.00224927 ], [ 0.0866694, -0.00783706, 0.0202918 ], [ -0.0630939, -0.00484487, -0.0356247 ], [ -0.00749801, 0.0229596, 0.0197914 ], [ -0.015833, 0.0179612, -0.0995352 ], [ -0.0705317, 0.00477292, 0.0679955 ], [ 0.0832909, -0.0236513, 0.0349803 ], [ 0.0646751, -0.0141872, 0.0110369 ], [ -0.0486935, -0.0202183, -0.0237914 ], [ -0.00948685, 0.0350464, 0.0222959 ], [ -0.0125024, 0.0120993, -0.0596962 ], [ 0.0263641, -0.00557103, 0.00275676 ], [ -0.0061138, -0.00511837, 0.0557342 ] ]
null
[]
null
null
null
-1,103.29585
null
0.063687
0.281295
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:21:22
13092745740224893691713954579226093964614741918376722247125455964328492609983162728978186981548662247138798156707429317848751164056428806910057887652732845
PO_1309274574022489369171395
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
5280632716645721389088511738322720857799524879048259446930913046887015719222788402778209791009301632272968454440599174370854367559432601650330452169839338
CO_5280632716645721389088511
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 22.50333, 0, 0 ], [ -0.000001, 22.50333, 0 ], [ -0.000001, -0.000001, 22.50333 ] ]
[ [ 11.306, 2.41018, 5.75838 ], [ 10.3768, 3.90059, 6.10262 ], [ 10.5403, 1.0802, 4.60145 ], [ 3.98746, 21.6564, 0.251997 ], [ 2.99367, 20.2685, 0.900897 ], [ 4.16069, 21.8415, 20.9162 ], [ 8.19604, 19.3233, 16.8631 ], [ 7.1542, 17.9688, 17.5317 ], [ 7.65442, 20.9097, 17.8655 ], [ 14.8106, 14.3994, 5.23599 ], [ 16.2384, 14.2992, 6.41145 ], [ 13.8421, 16.1096, 5.66716 ], [ 18.6288, 9.24051, 18.4023 ], [ 17.9859, 7.58437, 17.4055 ], [ 17.9255, 8.59829, 20.0984 ], [ 0.925346, 13.0158, 1.93703 ], [ 0.34581, 11.4236, 2.71776 ], [ 2.72613, 12.9418, 2.23987 ], [ 21.3205, 14.2326, 13.5484 ], [ 20.3251, 15.1158, 15.6258 ], [ 21.1389, 12.4514, 14.1561 ], [ 4.51018, 10.9859, 6.77224 ], [ 5.67862, 10.117, 7.95014 ], [ 5.45311, 11.5806, 5.22835 ], [ 12.5851, 7.30272, 4.51395 ], [ 15.4838, 9.12842, 2.20126 ], [ 12.7747, 5.59677, 3.72002 ], [ 11.8422, 11.0915, 7.85472 ], [ 12.7449, 11.9613, 7.05009 ], [ 10.9991, 10.1306, 6.51811 ], [ 4.94968, 1.47115, 18.1242 ], [ 4.20798, 3.41258, 19.867 ], [ 3.15288, 1.14723, 17.4065 ], [ 17.3624, 7.71458, 12.7172 ], [ 17.9006, 6.14686, 13.8785 ], [ 16.7226, 6.8542, 11.0191 ], [ 19.5395, 4.38854, 16.1214 ], [ 18.9507, 4.04143, 17.9366 ], [ 22.7096, 5.60172, 16.6614 ], [ 1.35593, 17.0372, 18.4488 ], [ 1.28165, 15.4303, 17.2043 ], [ 2.13075, 18.5501, 17.5971 ], [ 9.59354, 21.439, 2.84707 ], [ 8.58447, 21.5723, 1.40558 ], [ 9.06454, 20.0329, 3.94055 ], [ 4.05287, 2.5213, 7.68548 ], [ 3.52488, 2.02965, 5.969 ], [ 2.61077, 3.24969, 8.56388 ], [ 2.44672, 7.63829, 2.97226 ], [ 2.73639, 8.85738, 4.42892 ], [ 3.94378, 7.77829, 1.70942 ], [ 13.5332, 18.6103, 11.3893 ], [ 17.8488, 19.6814, 12.7134 ], [ 13.5337, 16.6851, 11.762 ], [ 6.17129, 8.94291, 21.6178 ], [ 4.67149, 7.81557, 21.3767 ], [ 7.56006, 8.26292, 22.2952 ], [ 14.7096, 3.18168, 0.39069 ], [ 16.7281, 3.62558, 1.54334 ], [ 14.9607, 1.51997, 21.9735 ], [ 0.435466, 19.3203, 12.5659 ], [ 21.7901, 20.6882, 11.8436 ], [ 22.3655, 17.5376, 12.8672 ], [ 8.52648, 3.54004, 14.6555 ], [ 10.3786, 3.25309, 15.1264 ], [ 7.22247, 4.48399, 15.7284 ], [ 15.6343, 0.041975, 18.5591 ], [ 14.1447, 1.1801, 18.2967 ], [ 14.8233, 20.8439, 18.8858 ], [ 8.33956, 5.80103, 6.61786 ], [ 9.30826, 6.92462, 7.77397 ], [ 6.73122, 5.11571, 7.38759 ], [ 21.8128, 9.22221, 14.8632 ], [ 20.8256, 9.35117, 16.4319 ], [ 20.6306, 8.70706, 13.998 ], [ 16.0865, 2.12434, 12.9159 ], [ 14.8998, 2.6985, 15.1097 ], [ 14.9309, 2.62293, 11.6753 ], [ 18.6262, 11.1992, 7.31815 ], [ 17.3326, 10.4205, 8.47991 ], [ 18.9801, 12.6874, 7.7681 ], [ 4.90243, 20.2293, 9.83231 ], [ 4.43769, 21.8319, 9.11614 ], [ 6.60897, 21.1203, 10.8524 ], [ 2.99554, 5.97622, 15.06 ], [ 1.99798, 7.49521, 14.7858 ], [ 2.25411, 4.33938, 14.3122 ], [ 14.0695, 5.72541, 18.2251 ], [ 14.2868, 5.15706, 19.7699 ], [ 13.0231, 7.36585, 18.2908 ], [ 10.4403, 2.67976, 19.6617 ], [ 8.62941, 3.15974, 19.3477 ], [ 10.8432, 2.64964, 21.5493 ], [ 12.5514, 9.27189, 13.0953 ], [ 14.3863, 8.5335, 13.0134 ], [ 11.7632, 10.0378, 11.4714 ], [ 10.0036, 21.464, 8.82065 ], [ 11.4177, 20.7095, 10.0504 ], [ 10.8417, 0.813034, 8.23347 ], [ 5.67746, 14.2936, 2.63748 ], [ 7.25853, 14.4386, 2.42778 ], [ 5.0894, 15.179, 4.1846 ], [ 19.7973, 6.82104, 2.60382 ], [ 21.8808, 6.98321, 2.50385 ], [ 19.5011, 6.54973, 4.68206 ], [ 4.32608, 16.2683, 6.72953 ], [ 4.92201, 14.7103, 7.60192 ], [ 4.39216, 18.1278, 7.95392 ], [ 11.8953, 9.42724, 21.7734 ], [ 13.7846, 8.88463, 22.2657 ], [ 11.8873, 10.5954, 20.3402 ], [ -0.065298, 20.8081, 7.05031 ], [ 0.162107, 22.2995, 6.01376 ], [ 1.49747, 21.5555, 8.93169 ], [ 10.1706, 10.5398, 17.4648 ], [ 10.7951, 10.5291, 15.7019 ], [ 8.80396, 8.42293, 17.8502 ], [ 13.6244, 14.5009, 14.9528 ], [ 12.5309, 12.8669, 14.5479 ], [ 15.3659, 13.8219, 14.3523 ], [ 16.9845, 16.4896, 22.07 ], [ 17.1049, 14.8106, 0.518994 ], [ 15.0623, 17.5284, 22.3307 ], [ 19.5473, 20.8924, 2.06816 ], [ 21.1428, 19.8391, 1.74116 ], [ 18.4158, 20.0649, 0.612372 ], [ 16.5097, 10.7483, 1.82046 ], [ 18.0593, 9.68794, 1.77851 ], [ 16.2833, 11.313, 3.7017 ], [ 22.5964, 8.40078, 9.03179 ], [ 21.672, 9.95337, 10.2112 ], [ 1.1772, 9.4155, 7.96086 ], [ 19.443, 22.3704, 11.2436 ], [ 17.752, -0.022736, 12.0323 ], [ 19.1114, 22.1176, 9.40489 ], [ 5.51332, 16.7946, 13.6938 ], [ 6.41239, 18.4978, 14.4366 ], [ 4.41797, 16.84, 12.1564 ], [ -0.099228, 0.306366, 16.2716 ], [ 20.7083, 1.21702, 16.138 ], [ -0.556699, 21.3389, 14.9502 ], [ 4.44106, 11.6116, 16.1425 ], [ 4.30195, 12.9732, 14.9013 ], [ 6.01206, 12.1509, 16.9544 ], [ 6.82267, 9.06251, 10.8143 ], [ 7.96321, 10.9153, 11.0223 ], [ 6.44577, 8.23184, 12.574 ], [ 3.27758, 5.53284, 20.2388 ], [ 3.21932, 5.88885, 18.3158 ], [ 1.56596, 4.98167, 20.7444 ], [ 11.5102, 4.48714, 11.3408 ], [ 8.7229, 3.73922, 13.0328 ], [ 11.1894, 5.9158, 12.3933 ], [ 6.13521, 15.73, 19.7336 ], [ 4.27304, 15.86, 19.2437 ], [ 6.03066, 15.421, 21.7899 ], [ 16.2207, 22.2791, 5.57914 ], [ 17.158, 21.6557, 4.07732 ], [ 14.552, 0.667953, 5.02646 ], [ 16.2933, 6.21984, 8.29494 ], [ 15.058, 4.51449, 8.01133 ], [ 15.08, 7.03185, 7.44661 ], [ 21.0668, 3.58179, 20.689 ], [ 20.7537, 1.85911, 21.4192 ], [ 20.5722, 4.59657, -0.266036 ], [ 13.0963, 18.0413, 18.8284 ], [ 12.4053, 17.1214, 16.9375 ], [ 11.1921, 18.9571, 19.2514 ], [ 10.1471, 14.5395, 0.869529 ], [ 11.697, 13.3692, 1.53727 ], [ 9.35348, 13.9239, 21.7522 ], [ 9.87861, 17.3691, 6.31545 ], [ 10.2283, 19.0108, 7.42027 ], [ 8.49111, 16.4079, 6.94208 ], [ 1.81869, 18.3676, 2.35369 ], [ 3.42789, 17.722, 3.01342 ], [ 0.634041, 17.1257, 1.99522 ], [ 0.722673, 3.87992, 11.1119 ], [ 21.4504, 3.45031, 10.4368 ], [ 0.976573, 5.26718, 10.614 ], [ 18.0938, 14.4088, 17.9884 ], [ 18.043, 15.5234, 19.5379 ], [ 17.7865, 12.0828, 17.7917 ], [ 19.501, 16.0661, 8.39278 ], [ 20.9474, 16.5351, 7.90383 ], [ 19.6527, 15.7207, 10.2923 ], [ 1.40282, 2.21757, 3.21938 ], [ 2.11428, 1.3712, 1.68595 ], [ 2.05876, 3.98922, 3.16414 ], [ 8.92624, 12.8842, 11.6829 ], [ 10.7437, 13.0078, 10.8175 ], [ 6.94444, 15.9001, 12.8433 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
8239074302083028312603576775848641846293210871573996916719285773470325186066686885370826168423946173959481299009136408776109214726866226755979165756429221
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.0482237, -0.0698862, -0.0114534 ], [ -0.0315342, 0.0243872, -0.00177213 ], [ 0.00106484, 0.0336708, 0.0155713 ], [ 0.0279271, 0.0436395, -0.0261429 ], [ -0.00961491, -0.0118588, -0.0146199 ], [ -0.00417017, -0.00583065, 0.0154858 ], [ -0.0270325, 0.0449388, -0.00029198 ], [ 0.00893766, -0.00525888, 0.0290799 ], [ 0.0054307, -0.0359092, -0.0317918 ], [ -0.0151112, 0.0514588, 0.0199565 ], [ -0.0154852, 0.0148467, -0.0114179 ], [ 0.0275317, -0.0591752, -0.012861 ], [ -0.058714, -0.0756529, 0.0295156 ], [ 0.0169124, 0.045434, 0.0167543 ], [ 0.0238708, 0.0270564, -0.0434746 ], [ -0.0180537, -0.0307392, 0.0147137 ], [ 0.00400091, 0.0276612, -0.0135338 ], [ 0.00097004, 0.00512613, -0.00892937 ], [ -0.0376241, 0.0189313, 0.0808137 ], [ 0.00835797, -0.036304, -0.0532789 ], [ 0.0138578, 0.0236436, -0.0164434 ], [ 0.0125793, 0.00859356, -0.0345857 ], [ -0.00694812, -0.00340307, 0.00283807 ], [ -0.012283, -0.0148966, 0.031236 ], [ 0.0474984, -0.0112553, -0.0341249 ], [ -0.0339407, 0.00054048, 0.011821 ], [ -0.00821005, 0.0357186, 0.016895 ], [ -0.203443, -0.198043, 0.154452 ], [ 0.203072, 0.200176, -0.170932 ], [ 0.00832413, -0.00743254, 0.0132839 ], [ -0.0564435, 0.0293866, 0.0232033 ], [ 0.0149094, -0.0328067, -0.0396376 ], [ 0.0441305, 0.00496019, 0.0133187 ], [ 0.0043494, -0.0556762, 0.0112198 ], [ -0.0179103, 0.0387961, -0.0346904 ], [ 0.0173614, 0.0151776, 0.0279599 ], [ 0.0325479, 0.0279017, 0.0472581 ], [ 0.0205267, 0.00643992, -0.0456474 ], [ -0.0544268, -0.0269417, -0.0251864 ], [ 0.0151578, -0.0326382, -0.0501799 ], [ 0.00337509, 0.0678465, 0.0379759 ], [ -0.0237549, -0.0356602, 0.00631073 ], [ 0.0162544, -0.0104693, 0.0214688 ], [ -0.0238937, -0.00347555, -0.0155769 ], [ 0.00420222, 0.00109872, -0.0112815 ], [ 0.00474332, -0.00988405, -0.010774 ], [ 0.0000127, 0.00780581, 0.0130544 ], [ 0.00464138, -0.00772492, -0.00421759 ], [ 0.0274116, 0.0118348, -0.00891285 ], [ 0.011106, -0.0250008, -0.0242142 ], [ -0.0361454, 0.0104316, 0.0457652 ], [ 0.0326191, -0.0404684, 0.0151737 ], [ -0.0251736, -0.00274583, -0.0221929 ], [ -0.00112321, 0.0594007, -0.00418946 ], [ -0.0900991, 0.0422707, -0.0332381 ], [ 0.0454152, 0.0139269, -0.00240441 ], [ 0.0691713, -0.0418361, 0.0371958 ], [ 0.091003, -0.00271853, 0.0333221 ], [ -0.0933972, -0.0275857, -0.050107 ], [ 0.0102074, 0.032299, 0.0183258 ], [ 0.00091251, -0.013756, 0.0130603 ], [ 0.0036221, -0.0447405, 0.00573819 ], [ -0.0060159, 0.0373243, -0.0143353 ], [ -0.02067, -0.0282873, 0.184613 ], [ -0.0276476, 0.014039, 0.00079996 ], [ 0.0282155, -0.0262518, -0.0264597 ], [ -0.0360102, 0.00498363, 0.0122735 ], [ 0.0248003, -0.025015, 0.00531991 ], [ 0.00770738, 0.0155615, -0.0187609 ], [ -0.0338102, 0.0190853, 0.0179301 ], [ -0.0274415, -0.0265907, -0.00670944 ], [ 0.0411822, 0.0182586, -0.00433115 ], [ 0.162258, 0.0872157, 0.141126 ], [ 0.0253259, 0.00483114, 0.0060017 ], [ -0.174398, -0.0889093, -0.154983 ], [ -0.0325652, 0.0169518, 0.123762 ], [ 0.0520506, -0.0222045, -0.10493 ], [ -0.0424108, 0.0167867, -0.013627 ], [ -0.0791145, -0.195562, -0.0419417 ], [ 0.0330633, 0.0206978, -0.0240366 ], [ 0.0409619, 0.173962, 0.056794 ], [ 0.0700717, 0.0365757, 0.0531751 ], [ -0.00121466, 0.0157026, -0.0178085 ], [ -0.0519096, -0.0467803, -0.0559585 ], [ -0.0130547, -0.0501602, 0.0349479 ], [ -0.00909254, 0.0101991, -0.0195611 ], [ 0.00704734, 0.0395624, -0.00078304 ], [ -0.0200171, 0.0895492, -0.120333 ], [ 0.00540448, -0.037226, 0.109734 ], [ 0.0261039, -0.0496317, 0.00090151 ], [ -0.0304721, -0.00176182, 0.0340476 ], [ 0.0373485, -0.0185266, 0.0216064 ], [ -0.0187009, 0.00783055, -0.0467161 ], [ 0.00791276, 0.0197804, -0.0218256 ], [ -0.0388487, 0.0211662, -0.00863305 ], [ 0.0354575, -0.0349778, 0.038833 ], [ 0.0634993, 0.0258462, 0.0471871 ], [ -0.0351893, 0.0181663, -0.0298098 ], [ -0.0263602, -0.0489855, -0.00047318 ], [ -0.183354, -0.019444, 0.0192539 ], [ 0.184412, 0.0150863, -0.0156009 ], [ 0.0115683, 0.0053185, -0.00181167 ], [ 0.0490031, -0.00057059, 0.0710451 ], [ -0.0607269, 0.00160684, 0.00991005 ], [ 0.00841227, 0.0105396, -0.0833005 ], [ 0.00452797, 0.0389998, 0.0532446 ], [ -0.0146068, 0.0254039, -0.00138966 ], [ 0.0109398, -0.0640883, -0.0348496 ], [ 0.071703, -0.0188335, 0.0241282 ], [ -0.0916778, 0.0232059, -0.0286592 ], [ 0.00644321, -0.0104741, 0.00249674 ], [ 0.069129, 0.0442659, 0.0878038 ], [ -0.00330354, -0.00694398, -0.00548555 ], [ -0.0761869, -0.037651, -0.082941 ], [ -0.0599137, -0.0816882, 0.0118971 ], [ -0.0109226, -0.0208331, 0.00555294 ], [ 0.0625802, 0.101163, -0.0214825 ], [ 0.0131274, -0.0856096, -0.0419828 ], [ 0.0355576, 0.0586256, 0.00777822 ], [ -0.0508655, 0.0286031, 0.0272394 ], [ -0.06459, 0.0179878, 0.0460405 ], [ -0.0185543, 0.0552822, -0.0171981 ], [ 0.0813765, -0.0670052, -0.0147178 ], [ 0.00366786, -0.0557588, -0.0865671 ], [ -0.0401409, 0.0368317, 0.0208292 ], [ 0.0386966, 0.0259481, 0.0534742 ], [ -0.00409736, -0.0307296, 0.0487243 ], [ 0.0226649, 0.00671064, 0.0106524 ], [ 0.0103895, 0.00925106, -0.028375 ], [ -0.0348616, 0.0727844, 0.0504396 ], [ 0.0423064, -0.0760776, -0.0597717 ], [ 0.00130181, -0.00184765, 0.00891604 ], [ -0.00086672, -0.03353, -0.0343298 ], [ -0.0117799, 0.031758, 0.00832848 ], [ 0.00387282, -0.00653201, 0.0159778 ], [ 0.0185647, 0.00804567, -0.0278174 ], [ -0.0146626, -0.0209102, -0.00762478 ], [ -0.00129625, 0.0283584, 0.0242735 ], [ -0.0585705, -0.0377219, -0.0447281 ], [ 0.0417548, -0.00132761, 0.00812129 ], [ 0.0366005, 0.0403623, 0.0480484 ], [ 0.01139, 0.0274844, -0.00432756 ], [ -0.00432858, -0.0234695, 0.00740905 ], [ -0.00910105, -0.0118247, 0.00160686 ], [ -0.0151157, -0.0410416, 0.0464831 ], [ -0.00706084, -0.00398397, 0.0195861 ], [ 0.0133505, 0.0391217, -0.066227 ], [ -0.0124474, -0.0221521, -0.0300856 ], [ -0.00047327, -0.00150554, 0.0236 ], [ -0.00715455, -0.00480662, -0.00580746 ], [ -0.0104901, -0.0256533, 0.00832306 ], [ 0.0204405, 0.0347927, -0.174621 ], [ 0.0143774, 0.0137537, -0.0109502 ], [ -0.0337473, -0.011974, 0.0671769 ], [ 0.0312582, -0.00326749, 0.0188777 ], [ -0.00441637, 0.0149042, -0.0805384 ], [ -0.0398478, 0.0223739, -0.0265466 ], [ -0.0130143, 0.0110709, 0.0253965 ], [ 0.0507274, -0.0256749, 0.0161479 ], [ 0.00950327, -0.132523, 0.021047 ], [ 0.0535748, 0.0555921, 0.0206459 ], [ -0.0744824, 0.0720119, -0.0592296 ], [ -0.0139532, -0.00523464, 0.068993 ], [ 0.0104021, 0.0213582, -0.0168517 ], [ 0.00477969, -0.0169818, -0.0269898 ], [ -0.125255, 0.0140979, -0.051705 ], [ 0.047505, 0.0320545, 0.078127 ], [ 0.0867285, -0.043187, -0.0175663 ], [ 0.045495, -0.0413263, 0.00102382 ], [ -0.0721397, 0.0402997, -0.038765 ], [ 0.0347397, 0.00092183, 0.0323465 ], [ 0.0227434, 0.0278615, 0.00030704 ], [ -0.0204694, -0.0300478, -0.0182703 ], [ 0.00154477, 0.0053076, 0.00747876 ], [ 0.0262457, 0.0177055, 0.0196444 ], [ -0.031783, -0.00370553, -0.00348218 ], [ -0.00773612, -0.043326, -0.00260928 ], [ -0.107222, -0.314038, 0.0826273 ], [ 0.048119, 0.00840271, 0.0296599 ], [ 0.0506029, 0.31027, -0.103756 ], [ 0.0225816, -0.065316, -0.0481668 ], [ -0.0139509, -0.0300126, -0.0113674 ], [ 0.0140017, 0.0916877, 0.0325872 ], [ -0.159035, -0.0673592, 0.107126 ], [ 0.161188, 0.0588929, -0.0557922 ], [ -0.0007716, 0.00890497, -0.0472445 ], [ 0.0132536, 0.0330914, -0.0156471 ], [ 0.00225122, -0.00038644, 0.0189115 ], [ -0.0110645, -0.0283759, 0.00282477 ], [ 0.0622685, 0.039011, -0.0200978 ], [ -0.0794289, 0.0052322, 0.0255173 ], [ 0.0211179, -0.0244257, 0.00782216 ] ]
null
[]
null
null
null
-1,101.93402
null
0.068075
0.34197
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:22:02
9051359412479017682117664928568320589194073864337350406854400564767721887111534623551331183905228625013546870690433909474970978191466755701457368943777621
PO_9051359412479017682117664
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
5300935958410645089551008792679654929782643033953888486070444611795117707390815131583300697357277519217380789491809615448050027667278844540392226217191954
CO_5300935958410645089551008
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 25.1993, 0, 0 ], [ -0.000001, 25.1993, 0 ], [ -0.000001, -0.000001, 25.1993 ] ]
[ [ 13.9957, 22.2179, 17.5034 ], [ 12.6204, 22.1162, 15.8069 ], [ 13.0639, 21.8471, 19.0137 ], [ 23.9167, 24.2509, 13.5392 ], [ 24.7273, 24.7525, 14.9725 ], [ 22.1788, 23.9338, 14.0761 ], [ 1.76335, 22.2744, 18.5917 ], [ 3.1955, 21.7572, 19.61 ], [ 0.490868, 22.2095, 19.7824 ], [ 1.08694, 10.8565, 6.89378 ], [ 0.475694, 11.3366, 8.42739 ], [ 2.26686, 9.58491, 7.30108 ], [ 7.25368, 3.10284, 8.22313 ], [ 8.99892, 3.18048, 8.38045 ], [ 6.42461, 2.32515, 9.74685 ], [ 15.933, 11.6215, 18.4234 ], [ 14.5349, 13.0597, 18.4418 ], [ 17.1739, 12.3671, 19.3353 ], [ 6.3958, 1.85401, 23.3848 ], [ 6.88397, 3.10511, 24.5876 ], [ 6.39673, 2.47011, 21.7352 ], [ 9.22998, 21.1387, 1.68259 ], [ 10.7773, 21.5991, 2.12617 ], [ 9.27795, 19.5437, 1.20518 ], [ 16.0255, 14.9312, 8.56991 ], [ 14.689, 14.2713, 9.9687 ], [ 15.0479, 14.925, 7.07529 ], [ 12.9916, 3.23623, 14.8768 ], [ 14.5189, 3.18146, 16.4177 ], [ 12.5071, 4.96151, 15.0211 ], [ 14.9095, 6.77127, 8.42013 ], [ 16.5611, 7.39675, 8.94534 ], [ 13.8974, 7.1862, 10.5856 ], [ 18.0003, 4.66081, 1.9871 ], [ 19.122, 4.91147, 3.18731 ], [ 17.185, 3.15122, 2.20869 ], [ 5.21423, 21.7325, 22.5542 ], [ 5.79998, 20.2026, 23.1099 ], [ 6.64979, 22.6468, 21.9865 ], [ 10.0987, 20.1498, 10.4823 ], [ 11.4307, 19.0485, 10.4251 ], [ 8.71577, 19.7708, 9.36409 ], [ 21.3534, 2.05967, 24.2697 ], [ 20.7713, 0.947582, 23.0576 ], [ 19.7653, 3.18179, 24.9273 ], [ 2.79379, 20.7436, 1.6883 ], [ 4.00969, 19.1217, 1.15085 ], [ 3.41581, 22.115, 0.829867 ], [ 21.191, 6.95145, 19.988 ], [ 21.0578, 8.64838, 20.7975 ], [ 22.9968, 6.37714, 20.2788 ], [ 19.6062, 14.602, 12.2811 ], [ 17.949, 13.9204, 12.4064 ], [ 19.333, 16.4103, 11.3501 ], [ 12.4578, 6.72047, 4.04419 ], [ 12.608, 6.57425, 5.86379 ], [ 10.6541, 5.44231, 3.29488 ], [ 7.65966, 22.7285, 15.0547 ], [ 9.01033, 21.6543, 15.6328 ], [ 6.695, 21.726, 14.2595 ], [ 8.44659, 11.9677, 9.9338 ], [ 8.18138, 10.4639, 9.02772 ], [ 6.75051, 13.4067, 9.80895 ], [ 24.3669, 3.30045, 8.1277 ], [ 24.3408, 2.5694, 9.6868 ], [ 25.8575, 2.65308, 7.13686 ], [ 3.545, 16.5179, 24.2607 ], [ 3.99661, 15.2413, 25.2397 ], [ 1.88383, 16.4126, 24.0922 ], [ 25.4782, 13.5413, 11.9001 ], [ 26.6989, 14.1722, 12.6562 ], [ 24.0635, 14.0768, 12.8449 ], [ 17.9147, 10.3919, 4.72404 ], [ 18.158, 11.9896, 4.84806 ], [ 19.4004, 9.67765, 4.1368 ], [ 11.7091, 0.395356, 9.72445 ], [ 9.87949, 0.166977, 10.3955 ], [ 12.7913, 0.982465, 11.5363 ], [ 19.4544, 8.80229, 11.8117 ], [ 20.6852, 8.14001, 10.7484 ], [ 20.4158, 12.9612, 10.7816 ], [ 7.65332, 2.6187, 16.631 ], [ 6.90671, 1.12929, 16.0494 ], [ 9.55033, 2.18121, 17.1261 ], [ 12.9136, 18.8234, 21.7872 ], [ 11.8744, 17.6494, 22.9151 ], [ 13.1469, 20.1065, 22.7788 ], [ 0.667473, 4.76177, 15.2015 ], [ -0.984175, 5.46949, 14.9263 ], [ 0.33202, 3.85128, 16.7179 ], [ 1.0146, 20.7411, 10.1813 ], [ 1.27398, 20.0463, 11.7362 ], [ 0.077206, 22.1691, 10.401 ], [ 3.97196, 9.88586, 17.5617 ], [ 3.31687, 9.86426, 15.6983 ], [ 5.40223, 8.80454, 17.8376 ], [ 13.0566, 11.4609, 1.07726 ], [ 13.1004, 9.93222, 2.42692 ], [ 15.0651, 12.0701, 1.02131 ], [ 22.3856, 19.9056, 21.2505 ], [ 21.3981, 21.1198, 22.6426 ], [ 21.0888, 19.0944, 20.1963 ], [ 8.14179, 7.06971, 19.8443 ], [ 7.96115, 5.46543, 18.7781 ], [ 9.94603, 7.41285, 20.3325 ], [ 21.9599, 14.9543, 2.5719 ], [ 22.451, 16.3337, 3.63385 ], [ 22.6579, 13.7444, 3.07391 ], [ 7.32378, 14.5256, 3.88878 ], [ 5.64043, 13.5946, 4.17141 ], [ 6.98557, 15.954, 4.97869 ], [ 8.51521, 2.37519, 3.10927 ], [ 7.23136, 2.76605, 4.23439 ], [ 8.63539, 0.399073, 2.21136 ], [ 11.76, 16.3962, 0.522127 ], [ 10.3897, 15.9706, 1.65122 ], [ 12.6149, 14.6618, 0.206487 ], [ 2.89372, 18.9267, 15.1148 ], [ 2.20842, 19.046, 16.7586 ], [ 4.50728, 18.3866, 15.524 ], [ 1.24124, 11.6307, 21.7876 ], [ 1.38878, 11.1705, 23.3188 ], [ 0.910305, 8.84093, 20.4882 ], [ 20.3597, 4.44486, 15.4415 ], [ 19.7355, 5.05151, 13.3971 ], [ 19.3709, 5.47361, 16.4874 ], [ 18.7096, 19.4075, 3.3313 ], [ 18.3499, 18.198, 4.29035 ], [ 20.005, 20.2468, 4.11053 ], [ 12.8571, 8.94858, 14.1398 ], [ 11.9827, 9.50254, 15.6383 ], [ 14.4814, 9.18519, 14.3763 ], [ 11.6408, 15.2352, 18.7518 ], [ 10.3857, 14.6198, 19.8315 ], [ 11.8505, 16.9569, 19.2806 ], [ 20.829, 11.5227, 23.2868 ], [ 21.0141, 12.8274, 21.8715 ], [ 20.9867, 12.5623, 24.8769 ], [ 15.7246, 24.0601, 22.6668 ], [ 14.9588, 25.6424, 22.6665 ], [ 15.6325, 23.5065, 24.5352 ], [ 24.2665, 19.2698, 5.46677 ], [ 25.2408, 19.8918, 4.09754 ], [ 25.2278, 19.3473, 6.79768 ], [ 3.82205, 7.0027, 9.04637 ], [ 2.87816, 5.64587, 9.42633 ], [ 5.78389, 6.10287, 9.10453 ], [ 14.1057, 23.0981, 2.46034 ], [ 15.0034, 21.4688, 3.04884 ], [ 14.82, 24.3097, 3.59201 ], [ 5.48658, 18.7257, 8.32663 ], [ 14.4284, 29.7845, 12.0647 ], [ 3.78803, 19.9527, 8.89775 ], [ 12.6932, 14.8452, 12.4541 ], [ 12.3233, 14.5537, 14.5974 ], [ 11.1344, 13.8537, 11.7607 ], [ 16.3295, 3.79975, 19.7055 ], [ 15.0435, 4.65054, 20.4683 ], [ 17.8876, 4.24518, 20.5669 ], [ 15.6524, 1.48596, 6.4019 ], [ 14.1763, 2.13769, 6.93069 ], [ 16.931, 2.75708, 6.92004 ], [ 13.2383, 8.06751, 21.1356 ], [ 14.2843, 8.4319, 19.7623 ], [ 13.5556, 9.24949, 22.4117 ], [ 3.86142, 6.98274, 1.63089 ], [ 3.85935, 5.75754, 0.436738 ], [ 2.62216, 6.39699, 2.80671 ], [ 5.84122, 15.219, 18.5398 ], [ 5.8775, 15.8935, 20.1939 ], [ 3.26804, 13.6198, 19.0019 ], [ 19.1081, 18.6433, 16.0194 ], [ 17.9674, 19.6012, 16.9192 ], [ 20.0656, 19.751, 15.3453 ], [ 4.48665, 1.54483, 11.9885 ], [ 4.61118, -0.23605, 11.9455 ], [ 2.98462, 2.09644, 13.0049 ], [ 22.2176, 7.5318, 6.22861 ], [ 22.7273, 9.09698, 5.35922 ], [ 23.7046, 6.4326, 6.3029 ], [ 3.06304, 12.5589, 2.83292 ], [ 3.76168, 10.8372, 2.21434 ], [ 1.6256, 12.3441, 4.354 ], [ 0.968187, 3.97265, 21.114 ], [ 2.06777, 2.88137, 22.0405 ], [ -0.715959, 3.40697, 21.8316 ], [ 1.08225, 1.56233, 2.25551 ], [ 0.714418, -0.120923, 2.14464 ], [ -0.359523, 2.32904, 1.90175 ], [ 19.3686, 24.0062, 14.974 ], [ 19.06, 25.0158, 16.2327 ], [ 18.07, 23.9651, 14.3121 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1083829258737346435353193296016967897711572718218122463469043587272078292623349214847185549182134740043796154951412853476951467651353440319069689691005984
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.0550711, 0.00114314, -0.0934767 ], [ 0.0654955, 0.00265565, 0.0861065 ], [ -0.0039472, -0.00366288, -0.00148837 ], [ -0.0211966, -0.0168064, -0.0503447 ], [ 0.0312246, 0.0132504, 0.0464303 ], [ 0.00974961, 0.00740097, -0.00764874 ], [ 0.0297387, 0.00503422, -0.0173164 ], [ 0.00176186, 0.00604904, -0.00030669 ], [ -0.0378399, -0.00328784, 0.0265126 ], [ -0.00410616, 0.00378764, -0.0524643 ], [ -0.0236001, 0.0244123, 0.0565403 ], [ 0.023018, -0.0239587, 0.0047676 ], [ -0.0475349, 0.00491211, 0.00959128 ], [ 0.0355135, -0.0061889, 0.00687435 ], [ 0.0123913, 0.0151785, -0.0184621 ], [ -0.0917429, 0.0233923, -0.0371785 ], [ 0.0364257, -0.0438928, 0.00140075 ], [ 0.0516906, 0.0233888, 0.0346509 ], [ -0.00967993, -0.0234089, 0.0182439 ], [ 0.00698187, 0.00591501, -0.00147855 ], [ 0.00552679, 0.0202045, -0.023791 ], [ -0.0968558, 0.072514, -0.00169244 ], [ 0.0917264, 0.0268493, 0.0271507 ], [ 0.00295193, -0.0929012, -0.0263322 ], [ -0.0318438, -0.0220211, 0.0504481 ], [ 0.0406879, 0.0279924, -0.0408912 ], [ -0.00865778, -0.00038001, -0.0123377 ], [ 0.0817369, -0.00854397, 0.0507 ], [ -0.0522488, -0.00103436, -0.0594726 ], [ -0.0129388, 0.0214731, -0.00154715 ], [ -0.0400814, 0.00973158, 0.108592 ], [ 0.00648797, 0.00640087, -0.00154203 ], [ 0.0363148, -0.0190704, -0.0831092 ], [ -0.0426924, 0.0248085, -0.10211 ], [ 0.0702503, 0.0148094, 0.0831404 ], [ -0.0280189, -0.0398401, 0.0201452 ], [ -0.0178047, 0.0370899, -0.0272567 ], [ 0.0156135, -0.0459027, 0.0142899 ], [ 0.0073308, 0.00841967, 0.00422484 ], [ -0.0248805, 0.0460876, 0.0218997 ], [ 0.0285453, -0.0370663, -0.00916327 ], [ -0.0112389, -0.0141722, -0.00725283 ], [ -0.0276751, 0.0596757, 0.0432478 ], [ -0.020267, -0.025374, -0.025941 ], [ 0.0532765, -0.0333851, -0.018502 ], [ 0.0176676, -0.0942491, 0.019401 ], [ -0.0589325, 0.0661153, 0.0192779 ], [ 0.0236511, 0.0340803, -0.0264599 ], [ 0.0392106, 0.0116736, 0.0211744 ], [ 0.00597854, -0.0311561, -0.00637826 ], [ -0.0469299, 0.01817, -0.00766882 ], [ 0.0396676, 0.0174751, -0.0804557 ], [ -0.0235938, -0.00921505, 0.00860596 ], [ 0.00752026, -0.0674336, 0.0282128 ], [ -0.0820719, -0.0488515, -0.0438738 ], [ -0.00269931, -0.00155562, -0.0105537 ], [ 0.0815229, 0.0504105, 0.041952 ], [ 0.107081, 0.097512, 0.0919073 ], [ -0.00666097, 0.00513764, -0.00421127 ], [ -0.104949, -0.105582, -0.0881179 ], [ -0.0622047, 0.0940047, 0.0219959 ], [ -0.0161981, -0.00870036, -0.0150539 ], [ 0.0801052, -0.0772917, -0.0046264 ], [ 0.0351036, 0.0143781, -0.0786944 ], [ 0.00320325, -0.0285878, 0.0532292 ], [ -0.0333079, 0.00536841, 0.0254883 ], [ 0.078793, 0.0783611, -0.0504606 ], [ 0.0285972, -0.0822666, 0.062199 ], [ -0.0969285, -0.00205814, -0.0121609 ], [ -0.160616, -0.0862863, -0.102947 ], [ 0.171976, 0.0868562, 0.0969778 ], [ -0.0113504, 0.00063948, 0.00793676 ], [ -0.0513027, -0.125176, -0.00602459 ], [ 0.0224984, 0.14583, 0.0144875 ], [ 0.0231748, -0.0179075, -0.0108538 ], [ -0.00023237, 0.030314, 0.104372 ], [ 0.0614176, -0.00239126, -0.0158573 ], [ -0.0569066, -0.0292732, -0.0848977 ], [ -0.0293131, 0.0252551, 0.0129662 ], [ 0.0254582, -0.0103568, -0.0249132 ], [ -0.0316196, 0.0322182, 0.0514527 ], [ 0.0837507, 0.0260936, 0.0411977 ], [ -0.00649486, -0.0300328, -0.0106402 ], [ -0.0741666, 0.00664241, -0.0254984 ], [ -0.0431874, -0.112872, -0.0633169 ], [ 0.0247769, 0.0222997, -0.0112999 ], [ 0.0238358, 0.107011, 0.0763374 ], [ 0.00150404, -0.00094196, -0.00659725 ], [ -0.00442545, 0.00090548, -0.00680724 ], [ 0.00777432, -0.00401602, 0.0106571 ], [ 0.0159149, -0.0228589, -0.063086 ], [ 0.0112001, -0.0229375, 0.0596724 ], [ -0.0301054, 0.0496089, 0.0140466 ], [ -0.0435272, 0.00971957, -0.0591553 ], [ 0.0318003, -0.0104325, 0.0638335 ], [ 0.00502125, -0.00128299, -0.00519619 ], [ 0.0958152, -0.0191967, 0.029219 ], [ -0.00349996, 0.0424781, -0.0399339 ], [ -0.0837359, -0.0366855, 0.00822621 ], [ -0.0488478, 0.04629, 0.0519683 ], [ 0.0375066, -0.0604851, -0.0649825 ], [ 0.0102439, 0.0140677, 0.014352 ], [ 0.0158833, -0.0295623, -0.0197861 ], [ 0.0102902, 0.0393008, 0.0262829 ], [ -0.0292133, -0.0115795, -0.0107818 ], [ -0.161908, 0.259014, -0.110871 ], [ 0.00524219, 0.00987319, 0.00065288 ], [ 0.16341, -0.271554, 0.113832 ], [ -0.0261085, -0.00283567, 0.0183586 ], [ 0.0337895, 0.0152554, -0.0210547 ], [ 0.00649787, 0.00393031, 0.00136176 ], [ 0.0570643, -0.0717371, -0.0805685 ], [ -0.0337485, -0.0163909, 0.0254207 ], [ -0.0208013, 0.0911529, 0.0545669 ], [ 0.0183256, -0.0426906, -0.00429093 ], [ -0.00219553, -0.0105287, 0.00148809 ], [ -0.0322702, 0.0407574, 0.0175654 ], [ -0.0215135, -0.00146767, -0.0258889 ], [ -0.0167736, 0.0119446, 0.011946 ], [ 0.0378815, -0.0223375, 0.00196181 ], [ -0.032383, -0.0292953, -0.209456 ], [ 0.0185768, -0.0498235, 0.16406 ], [ 0.0219555, 0.091212, 0.0375908 ], [ -0.0162909, -0.00372418, -0.109389 ], [ 0.0266415, -0.0126752, 0.0956007 ], [ -0.0100109, 0.0215619, 0.0122588 ], [ 0.00044663, 0.122037, -0.130024 ], [ -0.044463, -0.147644, 0.110671 ], [ 0.0424546, 0.027642, 0.0215353 ], [ -0.112247, -0.0268755, -0.0118669 ], [ 0.00143731, 0.00113267, -0.00621602 ], [ 0.113825, 0.0220401, 0.0194172 ], [ 0.0213634, -0.00526592, -0.0246131 ], [ -0.0257702, -0.0159917, 0.00879059 ], [ 0.00930519, 0.00684867, -0.00109747 ], [ -0.00213363, 0.0544432, -0.00787816 ], [ 0.00236688, -0.0324763, 0.0438883 ], [ -0.00273554, -0.0165015, -0.0375602 ], [ 0.0171415, -0.0452109, 0.046976 ], [ -0.0127529, 0.0282373, -0.00302861 ], [ -0.0039146, 0.0157285, -0.043703 ], [ -0.0936867, -0.012301, -0.0996662 ], [ 0.0163999, 0.0051018, -0.015074 ], [ 0.0742931, 0.00509809, 0.106429 ], [ 0.126682, 0.0306081, -0.0137773 ], [ -0.0482458, -0.060511, 0.0196401 ], [ -0.0820042, 0.0305987, -0.0106418 ], [ 0.0294259, -0.0564572, 0.00761912 ], [ -0.0211004, 0.0429477, -0.0172851 ], [ -0.00078592, 0.0121107, 0.012787 ], [ -0.0616533, 0.0486753, 0.0230081 ], [ -0.00266272, -0.00026435, 0.00574052 ], [ 0.0774842, -0.0551925, -0.0276221 ], [ -0.0623482, -0.0439174, 0.0813785 ], [ 0.0180509, 0.0169361, -0.0963311 ], [ 0.0391308, 0.0238815, 0.0142478 ], [ 0.0422357, -0.0341519, -0.0315973 ], [ -0.0417257, 0.0350134, 0.034569 ], [ -0.00636419, 0.00336619, -0.00839486 ], [ 0.0976079, -0.00958944, -0.0190919 ], [ -0.0696593, 0.0267492, 0.0253487 ], [ -0.024175, -0.0211168, -0.00998761 ], [ -0.0292733, -0.038204, 0.00080106 ], [ 0.0209429, 0.0195745, -0.0176187 ], [ 0.00482636, 0.0197111, 0.0222951 ], [ -0.0053358, 0.045677, 0.0467827 ], [ 0.00229941, -0.0450285, -0.0506792 ], [ 0.00119527, -0.0001502, 0.00473729 ], [ -0.0771287, -0.0475109, -0.00293389 ], [ -0.00488594, 0.00649506, 0.0190472 ], [ 0.0855609, 0.0352115, -0.00607024 ], [ -0.0624004, -0.128579, 0.0455303 ], [ -0.0383404, 0.0222862, 0.0228944 ], [ 0.0990368, 0.107416, -0.0662421 ], [ -0.0235112, 0.0203103, 0.0156439 ], [ -0.00931519, -0.0152303, 0.00481023 ], [ 0.0258448, -0.00899417, -0.0164978 ], [ 0.00670264, 0.0078528, -0.0221039 ], [ 0.00438782, -0.0256098, 0.0193256 ], [ -0.0158065, 0.0127917, 0.00489971 ], [ -0.0354803, -0.044467, 0.0172856 ], [ -0.0295068, 0.042208, 0.0242278 ], [ 0.0640487, -0.00975764, -0.0492284 ], [ -0.0477661, -0.0114069, 0.0135997 ], [ 0.0121297, -0.0025697, 0.00252023 ], [ 0.0322866, 0.0117479, -0.0114992 ], [ 0.0920764, 0.00981069, 0.0275303 ], [ -0.00666192, -0.0541809, -0.0016004 ], [ -0.0880126, 0.0460271, -0.02461 ], [ 0.325411, -0.0591089, 0.0934634 ], [ -0.00591836, 0.0828167, 0.103955 ], [ -0.338591, -0.0235063, -0.190245 ] ]
null
[]
null
null
null
-1,102.19839
null
0.073127
0.389088
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:46:17
9007552252266778214131830826217090731654859022924974779421444259680816240240647385180520809498384371830965540999928312507596419831281789489824020755378933
PO_9007552252266778214131830
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
5321300400149835337278983302329926974487122267534239890148511198567330262678898658482581275937716068410432346068691156534611773019214008922264300714404802
CO_5321300400149835337278983
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.49594, 0, 0 ], [ -0.000001, 24.49594, 0 ], [ -0.000001, -0.000001, 24.49594 ] ]
[ [ 25.0069, -1.26647, -35.6858 ], [ 23.0759, -1.81517, -35.3481 ], [ 25.9268, -2.87706, -36.0735 ], [ 51.8863, 48.3447, -1.10115 ], [ 50.8436, 49.7808, -1.06784 ], [ 51.8191, 47.8736, -2.64805 ], [ 12.6628, 1.17852, 18.0103 ], [ 12.9754, 2.84314, 18.8311 ], [ 13.4384, -0.156679, 19.0957 ], [ -2.35856, -13.5888, -1.53397 ], [ -1.23826, -14.1307, -2.74935 ], [ -2.19914, -11.8522, -1.37137 ], [ 6.40729, 36.2921, 17.351 ], [ 6.60898, 36.1814, 19.2889 ], [ 6.57623, 34.6799, 16.7705 ], [ -6.84998, 12.1433, 6.66287 ], [ -7.6513, 13.5537, 6.6491 ], [ -7.02302, 11.5094, 4.93548 ], [ 44.226, 29.7053, 13.1242 ], [ 45.9505, 29.0395, 13.0907 ], [ 43.4843, 28.4928, 13.7461 ], [ 2.06822, -37.0188, 9.01783 ], [ 2.66709, -38.7397, 8.48388 ], [ 2.55398, -37.1685, 10.9782 ], [ 34.7767, -33.7596, 16.1988 ], [ 33.7097, -35.0642, 15.9255 ], [ 36.5339, -34.6125, 15.9319 ], [ 10.5474, -28.0209, -25.2576 ], [ 12.4149, -28.1777, -25.2451 ], [ 9.85701, -29.0564, -24.0172 ], [ -12.7042, 6.12415, 8.47966 ], [ -11.6741, 7.564, 9.00277 ], [ -14.6321, 6.0095, 9.17253 ], [ -10.0216, 28.3975, 50.1257 ], [ -11.5304, 27.147, 50.1773 ], [ -8.69775, 27.2906, 50.0019 ], [ 11.0193, -30.7637, -18.0587 ], [ 9.88618, -31.163, -19.7277 ], [ 9.76169, -30.9323, -16.7425 ], [ 27.2776, 13.6879, 38.1327 ], [ 25.3704, 13.5847, 38.3453 ], [ 28.2891, 12.768, 39.4391 ], [ 2.81778, -1.01206, 4.33001 ], [ 4.07503, -0.32804, 5.6008 ], [ 3.828, -0.716306, 2.80348 ], [ -34.6565, 26.0806, 33.3864 ], [ -32.8425, 26.1939, 32.5657 ], [ -35.2441, 27.7588, 33.6171 ], [ -31.8051, 11.2114, 23.0055 ], [ -32.6014, 10.5684, 21.2809 ], [ -30.1709, 10.8466, 22.6735 ], [ -21.3399, 64.2016, -19.9273 ], [ -21.5505, 63.3756, -18.2593 ], [ -21.4456, 62.7919, -21.2663 ], [ 68.6707, 21.6787, 38.3363 ], [ 67.5241, 23.251, 38.4486 ], [ 68.6263, 21.1268, 40.096 ], [ 59.3873, -11.4037, 0.839963 ], [ 58.1976, -12.4179, -0.526559 ], [ 60.6449, -12.2301, 1.39352 ], [ 28.1515, 18.8861, -12.2905 ], [ 29.6992, 19.4189, -12.6562 ], [ 27.9618, 17.1711, -11.9292 ], [ -17.7524, 6.37554, 64.9536 ], [ -15.9731, 6.27128, 64.4518 ], [ -17.8033, 5.04329, 66.4495 ], [ 10.1464, 1.39122, 1.65112 ], [ 10.166, 0.407882, 3.13355 ], [ 9.94301, 0.140506, 0.465787 ], [ 43.521, 0.837915, 34.1036 ], [ 44.9267, 1.97785, 34.4468 ], [ 44.7948, -0.110058, 32.7854 ], [ -2.65842, 63.1188, 34.3377 ], [ -3.48218, 62.328, 33.1302 ], [ -0.670155, 62.3221, 34.1769 ], [ 8.19483, 36.7892, 11.6366 ], [ 8.25377, 36.2995, 9.99942 ], [ 7.57326, 38.6303, 11.5231 ], [ -14.3997, 19.2623, 18.703 ], [ -14.6787, 17.4047, 18.2411 ], [ -14.8547, 19.6767, 20.4776 ], [ 28.0765, 34.73, 51.0576 ], [ 28.8692, 33.7127, 52.2624 ], [ 26.4633, 34.1024, 50.5151 ], [ 6.91605, 28.8246, 20.8657 ], [ 8.67023, 28.7273, 21.1907 ], [ 6.17996, 27.1398, 21.2799 ], [ 3.59116, -24.4573, 17.447 ], [ 2.45479, -25.5759, 16.3706 ], [ 5.29723, -25.0941, 16.9672 ], [ 1.1439, 18.7101, 0.729518 ], [ 1.6157, 18.116, 2.30382 ], [ 1.89413, 20.1938, 0.431128 ], [ -0.441623, 3.33892, 11.0112 ], [ -0.178436, 3.60404, 9.30795 ], [ 0.189327, 1.69113, 11.1351 ], [ -36.3944, 54.188, -27.8457 ], [ -35.3725, 55.5767, -28.5942 ], [ -35.1138, 53.7224, -26.6328 ], [ 9.17564, 55.1153, -20.225 ], [ 10.0542, 55.7314, -18.8711 ], [ 9.6019, 54.0836, -21.5342 ], [ -40.9372, 41.3969, 2.79554 ], [ -40.3405, 40.1858, 1.72754 ], [ -42.8336, 40.9187, 3.45833 ], [ 14.8549, 33.6185, 18.1565 ], [ 16.6387, 33.9114, 17.768 ], [ 13.9224, 34.1364, 16.7713 ], [ -16.7054, -13.3521, 6.46808 ], [ -16.3356, -12.1078, 5.10914 ], [ -15.2195, -14.4122, 6.04902 ], [ -48.996, 4.14858, 17.4051 ], [ -47.5628, 2.78593, 17.3066 ], [ -49.7408, 4.32984, 15.8203 ], [ -20.815, -17.0265, 31.2123 ], [ -19.3149, -17.951, 32.0781 ], [ -22.1293, -18.1794, 31.2002 ], [ 17.5507, 15.5631, 25.0504 ], [ 16.872, 15.7553, 26.8199 ], [ 17.0688, 14.0956, 24.342 ], [ -18.5166, -0.624455, 33.6675 ], [ -16.5242, -0.874905, 32.6359 ], [ -18.4271, -2.30631, 35.0897 ], [ 40.2852, 9.01288, 34.8397 ], [ 41.8687, 7.94131, 35.5203 ], [ 41.3511, 10.0174, 33.5817 ], [ -4.53323, -31.4317, -6.24719 ], [ -3.65024, -32.2066, -4.96465 ], [ -4.1336, -32.2871, -7.52801 ], [ 55.5387, -19.9441, -14.0729 ], [ 54.6541, -19.586, -12.823 ], [ 55.1214, -21.6137, -14.3905 ], [ 8.46694, -1.51705, 15.6648 ], [ 9.99203, -0.221147, 15.9047 ], [ 8.90116, -2.93034, 16.8023 ], [ -33.237, -3.94194, 48.2493 ], [ -33.5389, -3.43328, 46.4357 ], [ -32.8427, -5.74207, 48.2084 ], [ 12.5348, -13.5397, -10.8065 ], [ 10.9051, -13.3709, -11.3581 ], [ 13.798, -13.8758, -12.3788 ], [ 19.8384, 18.7788, 9.31791 ], [ 19.3873, 19.6247, 10.8232 ], [ 20.9755, 17.5786, 9.69188 ], [ 14.9855, 20.5829, -5.37608 ], [ 13.2899, 19.6683, -5.39805 ], [ 16.1596, 19.5432, -6.12474 ], [ 21.489, 46.9682, 30.2984 ], [ 20.7569, 45.5709, 31.1971 ], [ 23.3192, 46.6737, 29.9378 ], [ -10.0573, 9.62432, 2.54569 ], [ -9.081, 9.45786, 1.14638 ], [ -10.6708, 7.82998, 2.85484 ], [ 15.7811, -23.0899, 14.0052 ], [ 14.5934, -23.2564, 12.535 ], [ 14.502, -23.0558, 15.5047 ], [ -2.25963, 13.5801, 39.1618 ], [ -2.62293, 11.7178, 39.6684 ], [ -2.6956, 14.0996, 37.3514 ], [ 46.492, 40.8077, -1.73672 ], [ 47.3342, 41.8597, -0.63322 ], [ 45.1256, 40.6636, -0.663165 ], [ 25.1827, 8.52449, -30.377 ], [ 26.7106, 9.54473, -30.0997 ], [ 25.3466, 6.66994, -30.9065 ], [ -13.6891, 48.2462, 6.48612 ], [ -12.0044, 48.9848, 7.5743 ], [ -13.461, 46.5666, 5.79946 ], [ 8.68696, -29.6419, 36.7154 ], [ 9.47594, -31.0367, 38.0545 ], [ 8.99424, -28.2396, 37.4728 ], [ 0.095777, 28.1519, 5.95057 ], [ 0.539222, 26.6055, 5.39114 ], [ -0.322585, 29.0143, 4.62113 ], [ -8.1343, -7.47484, 5.78316 ], [ -9.92201, -7.03722, 6.38741 ], [ -7.48933, -7.04851, 7.29834 ], [ -4.85089, 8.98665, 17.1795 ], [ -3.45801, 9.22991, 18.2724 ], [ -4.23833, 7.70655, 16.0142 ], [ 23.803, -17.7807, 1.63066 ], [ 23.3384, -18.9168, 0.192815 ], [ 22.6652, -16.4251, 1.51904 ], [ 22.3159, 2.55754, 47.7357 ], [ 21.0221, 1.49597, 48.3773 ], [ 21.9599, 2.66864, 46.0087 ], [ 18.5348, 24.3933, 50.4339 ], [ 19.5724, 23.7021, 51.7099 ], [ 17.2605, 23.3669, 49.8175 ], [ -16.9946, 9.9509, 22.203 ], [ -16.5306, 8.26388, 21.771 ], [ -18.5393, 10.0136, 23.2594 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
935491400547244813855648419889612594910865987837032926946639423496308663381860222389105128679641462756664946914689544743181856246972261047818624285390122
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.0516313, -0.0419475, 0.0112551 ], [ 0.0616457, 0.0140755, -0.0156559 ], [ -0.0143328, 0.0183954, 0.00022398 ], [ 0.0203911, 0.0333029, 0.1378 ], [ -0.0189341, 0.0182388, 0.00750423 ], [ -0.00066794, -0.0489562, -0.150083 ], [ 0.0143123, -0.0098344, 0.0195182 ], [ -0.00984846, -0.0153244, 0.00339778 ], [ -0.0118904, 0.0225874, -0.0226947 ], [ -0.0299453, -0.030893, 0.0304678 ], [ 0.0332874, -0.0166477, -0.0343591 ], [ 0.0080621, 0.0487109, 0.00044585 ], [ -0.00710398, 0.061881, 0.0624192 ], [ -0.00130398, -0.00378945, -0.0510233 ], [ 0.00742708, -0.065171, -0.0180994 ], [ 0.0816126, -0.143217, -0.0155322 ], [ -0.074581, 0.137815, -0.00103806 ], [ -0.00212283, -0.00085416, 0.0170456 ], [ 0.13758, 0.176982, -0.073041 ], [ -0.00695478, 0.0125113, -0.0221738 ], [ -0.136973, -0.182384, 0.09114 ], [ 0.0183897, -0.0310141, 0.0578814 ], [ -0.0109184, 0.0182066, -0.0119909 ], [ -0.00807753, 0.0249256, -0.0534522 ], [ 0.104574, 0.0283653, -0.00570602 ], [ -0.0551883, -0.0576572, -0.00559715 ], [ -0.052106, 0.0251222, 0.00452345 ], [ 0.0186267, 0.0264752, -0.0328069 ], [ -0.0104682, -0.00558027, 0.0114053 ], [ -0.0108518, -0.023751, 0.0260621 ], [ -0.0640149, -0.00139497, 0.0182495 ], [ -0.012387, -0.00750583, 0.00983083 ], [ 0.0759962, 0.00856794, -0.0124481 ], [ -0.0653251, -0.00056628, -0.00342439 ], [ 0.0219613, 0.032882, 0.00677175 ], [ 0.0527669, -0.0296006, 0.00582161 ], [ -0.0308673, -0.00726128, -0.0375043 ], [ 0.0276446, 0.00054289, 0.0424251 ], [ 0.0106863, 0.00393349, 0.00069407 ], [ -0.00262566, -0.014953, 0.00650921 ], [ 0.0285998, -0.00158694, 0.0213257 ], [ -0.0247288, 0.0178756, -0.0127848 ], [ 0.0470839, 0.0279941, 0.0131761 ], [ -0.0298455, -0.0226021, -0.011169 ], [ -0.0197644, -0.00728362, 0.005898 ], [ 0.0447559, -0.0212362, -0.0272615 ], [ -0.0464506, -0.0064564, 0.037019 ], [ -0.0126803, 0.0221965, -0.00794979 ], [ -0.103856, -0.0234119, -0.0629633 ], [ 0.0109913, 0.0263717, 0.0584665 ], [ 0.0821632, -0.0135966, -0.00422959 ], [ 0.00135947, -0.0307788, -0.0248062 ], [ 0.0034182, 0.00334102, -0.0196892 ], [ 0.00251407, 0.0248233, 0.0414539 ], [ -0.0247421, 0.0391503, 0.0310665 ], [ 0.0197313, -0.0326116, -0.0151256 ], [ 0.00323738, -0.00594925, -0.012024 ], [ -0.185751, 0.0674142, -0.108961 ], [ 0.0585672, 0.0207351, 0.0523608 ], [ 0.130981, -0.100288, 0.0510563 ], [ -0.111549, 0.0196957, 0.0112469 ], [ 0.090653, 0.00404349, -0.0118528 ], [ 0.00774115, -0.0334368, 0.00811301 ], [ 0.0209073, -0.0415737, 0.0380822 ], [ -0.0183562, 0.00191476, 0.00115004 ], [ -0.00196329, 0.0450757, -0.0400056 ], [ 0.00136814, 0.0394349, 0.00337364 ], [ 0.00459074, -0.0036483, 0.0410745 ], [ -0.00724769, -0.0364959, -0.0452194 ], [ 0.0822865, -0.025764, -0.0586563 ], [ -0.0179611, 0.0100983, 0.0133181 ], [ -0.0541665, 0.0155126, 0.0328286 ], [ 0.134373, 0.0278798, 0.0720624 ], [ -0.0612659, -0.0528921, -0.0799376 ], [ -0.0641117, 0.0201191, -0.00657206 ], [ -0.0267879, 0.0790276, 0.0661614 ], [ -0.0018788, -0.0209088, -0.0756768 ], [ 0.0172208, -0.0566475, 0.0051349 ], [ -0.00754245, -0.0158731, 0.0186759 ], [ 0.0052563, 0.0309708, 0.00855515 ], [ 0.00500186, -0.0100671, -0.0166987 ], [ -0.00415434, 0.0418809, -0.0426258 ], [ 0.00335464, -0.0254517, 0.0273413 ], [ 0.00449601, -0.01483, 0.0092226 ], [ -0.0307196, -0.0281334, -0.00044794 ], [ 0.0212204, -0.00621759, 0.00514042 ], [ 0.0140348, 0.029595, -0.00490495 ], [ -0.00884805, -0.0341679, -0.0179918 ], [ 0.0183833, 0.0287701, 0.016809 ], [ -0.0127954, 0.0149507, 0.00202102 ], [ -0.046323, -0.0586916, -0.0208978 ], [ 0.0135649, -0.0124928, 0.0378498 ], [ 0.0353887, 0.0758517, -0.011303 ], [ -0.0114031, 0.0135449, 0.0396833 ], [ 0.00075452, 0.0240331, -0.0511934 ], [ 0.0122039, -0.0359535, 0.0224128 ], [ 0.0260775, 0.0244974, -0.0224913 ], [ -0.0247294, -0.00335536, -0.00916097 ], [ -0.00979255, -0.0119375, 0.0246763 ], [ -0.0887427, 0.0351691, -0.00943174 ], [ 0.0528155, -0.0119716, 0.0244667 ], [ 0.0354719, -0.0329953, -0.0239591 ], [ -0.0953559, 0.0517752, 0.0612892 ], [ 0.0256926, -0.0559311, -0.0354475 ], [ 0.0606409, 0.0119245, -0.0199358 ], [ 0.0265798, -0.0111694, 0.0484107 ], [ -0.00681344, -0.00918627, -0.00615175 ], [ -0.0263104, 0.0162123, -0.0397964 ], [ 0.0449673, 0.00792962, -0.0357557 ], [ -0.0159072, -0.00809235, 0.0209907 ], [ -0.0253005, 0.0067356, 0.0108131 ], [ 0.0435763, -0.0514188, 0.0288839 ], [ -0.0338386, 0.0312545, -0.00428837 ], [ -0.00387028, -0.00456651, -0.0289845 ], [ 0.0716954, 0.0118495, 0.0299521 ], [ -0.0452926, 0.0241749, -0.0244309 ], [ -0.0271584, -0.0331544, -0.00099375 ], [ 0.00658635, 0.0902437, 0.0737876 ], [ 0.0148222, -0.00438198, -0.034313 ], [ -0.0274834, -0.0739632, -0.0310138 ], [ 0.0767279, -0.0838928, 0.0262375 ], [ -0.060345, 0.0113263, 0.0346174 ], [ -0.0030796, 0.0890623, -0.0734661 ], [ 0.0978112, -0.0208506, -0.00421787 ], [ -0.0654809, 0.0273063, -0.0108501 ], [ -0.0332738, -0.00512446, 0.0109156 ], [ -0.0716056, 0.114833, 0.0986418 ], [ 0.0237538, -0.0112829, 0.0502761 ], [ 0.0430108, -0.098266, -0.154915 ], [ 0.120484, -0.00421523, -0.154855 ], [ -0.110837, 0.0587968, 0.169744 ], [ -0.00164568, -0.0532006, -0.016397 ], [ 0.0490804, 0.0454893, 0.0116535 ], [ -0.0542729, -0.0461107, -0.00102621 ], [ 0.00291892, 0.007913, -0.00328908 ], [ -0.0149692, 0.00823348, -0.00678527 ], [ 0.0154232, -0.0190255, 0.0173974 ], [ 0.00398586, 0.00741322, 0.00324591 ], [ 0.101051, -0.0161385, -0.0143442 ], [ -0.0516789, 0.0092012, -0.0266408 ], [ -0.0402755, 0.00477509, 0.0540954 ], [ -0.0564736, 0.0549224, -0.038731 ], [ -0.00121213, 0.0132166, 0.0194503 ], [ 0.0543073, -0.0624693, 0.0172689 ], [ -0.0644556, 0.01851, 0.00595944 ], [ 0.0219833, 0.0171235, -0.00829055 ], [ 0.0379732, -0.0302807, -0.0175294 ], [ 0.0295766, 0.0138729, -0.015515 ], [ 0.00595915, -0.0151917, 0.00507907 ], [ -0.0331597, -0.00057644, 0.00997916 ], [ -0.0535041, -0.0412786, 0.0667511 ], [ 0.039816, -0.00075361, -0.0584479 ], [ 0.0141738, 0.042191, -0.00552883 ], [ -0.0538272, -0.00196727, 0.0158258 ], [ 0.0340674, 0.00114892, 0.0166209 ], [ 0.0360273, -0.00478821, -0.0310344 ], [ -0.00202261, -0.0311273, 0.00454347 ], [ 0.00158215, 0.0609906, -0.0283806 ], [ -0.00541377, -0.0317457, 0.0265561 ], [ 0.00763225, -0.0282916, -0.0380777 ], [ 0.0550204, 0.0370786, 0.0159351 ], [ -0.0625523, -0.0159032, 0.018317 ], [ 0.00604006, 0.0213583, 0.00828339 ], [ -0.0156696, -0.0260467, -0.011719 ], [ 0.00850958, 0.026038, 0.0110584 ], [ 0.016267, 0.0159465, 0.0192491 ], [ -0.0386542, -0.0131796, -0.0292971 ], [ 0.00897276, -0.00234925, 0.0163543 ], [ 0.0132038, -0.195829, -0.0252406 ], [ -0.0337548, 0.0527154, -0.0533825 ], [ 0.0296276, 0.135637, 0.0724574 ], [ 0.0136181, -0.00882679, 0.126774 ], [ 0.0234633, -0.0706223, -0.0234858 ], [ -0.038888, 0.0772426, -0.11126 ], [ -0.0903811, -0.00630646, -0.0343458 ], [ 0.0185123, -0.0120015, -0.0356931 ], [ 0.0635342, 0.0217059, 0.0657391 ], [ 0.0110236, -0.00495826, -0.0145118 ], [ 0.01474, 0.0034712, 0.0149777 ], [ -0.0137642, 0.00033991, -0.00131551 ], [ 0.00884555, -0.0323856, -0.0172913 ], [ 0.00457013, 0.0121577, 0.0235533 ], [ -0.0167925, 0.017601, -0.00383785 ], [ 0.020579, 0.00961506, 0.00738169 ], [ -0.0179057, -0.0130181, 0.0175214 ], [ -0.00000528, 0.00458892, -0.0289732 ], [ 0.0238039, 0.0612157, -0.00900358 ], [ 0.00164237, -0.019201, 0.0169069 ], [ -0.0193461, -0.0452861, -0.00626058 ], [ -0.0203183, 0.0291125, 0.00970566 ], [ -0.00591769, -0.00762709, 0.00553263 ], [ 0.0169872, -0.0149872, -0.00569073 ] ]
null
[]
null
null
null
-1,103.42731
null
0.062453
0.245626
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:32:19
11486410858470619221866977077792034237131723319122794977911798716730539204414193777547336708086971803634892050495694771626970269780292832581522735153383815
PO_1148641085847061922186697
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
5352850748715236019290553030843395524983001573083215665834780652102411318868866224593864561689244902490380022269159690163821146751159309956986750522318318
CO_5352850748715236019290553
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.54376, 0, 0 ], [ -0.000001, 24.54376, 0 ], [ -0.000001, -0.000001, 24.54376 ] ]
[ [ 16.3229, 13.5624, 19.7095 ], [ 16.2971, 15.3786, 19.5989 ], [ 15.4604, 12.9341, 21.4072 ], [ 0.794197, 12.7728, 12.3574 ], [ -0.015601, 13.4215, 13.8522 ], [ 1.04185, 14.0482, 11.3531 ], [ 17.1099, 1.0839, 6.05235 ], [ 17.7154, 2.47465, 5.2651 ], [ 15.4982, 1.12466, 5.31879 ], [ 7.04564, 12.7497, 3.9216 ], [ 6.15066, 13.071, 5.44606 ], [ 7.06388, 11.053, 4.31969 ], [ 1.41215, 18.9329, 24.0207 ], [ 1.82785, 17.1543, 23.3977 ], [ 2.83182, 19.9673, 24.8296 ], [ 3.65887, 8.08918, 13.6372 ], [ 2.72337, 9.52867, 12.6779 ], [ 3.8044, 8.52832, 15.5629 ], [ 1.13846, 7.30559, 4.24184 ], [ 2.88788, 8.23855, 4.34425 ], [ 0.825449, 5.95411, 5.6399 ], [ 4.79486, 15.0462, 8.09586 ], [ 5.46823, 15.2278, 9.75846 ], [ 4.68985, 16.5736, 7.02923 ], [ 21.6001, 21.4237, 1.94401 ], [ 21.9378, 20.2225, 3.89237 ], [ 22.8135, 20.4708, 0.58134 ], [ 3.63369, 19.8338, 5.5242 ], [ 5.26069, 20.0877, 4.99059 ], [ 2.66522, 21.3348, 6.09708 ], [ 6.79075, 2.87935, 2.42315 ], [ 5.4256, 1.57196, 2.97837 ], [ 7.0729, 2.18218, 0.896564 ], [ 21.4328, 9.61221, 6.23567 ], [ 22.3488, 9.55613, 7.95122 ], [ 22.712, 8.60184, 4.88723 ], [ 16.8758, 21.6462, 0.243905 ], [ 16.162, 23.4053, 0.220314 ], [ 19.0554, 21.987, 0.874662 ], [ 8.79811, 0.422106, 18.4944 ], [ 7.56925, 1.59583, 18.0237 ], [ 10.3435, 0.531291, 17.2375 ], [ 14.1018, 19.0978, 3.89861 ], [ 15.3198, 20.1051, 2.77592 ], [ 14.5524, 19.3976, 5.4922 ], [ 11.8915, 1.91276, 4.23562 ], [ 10.2904, 2.17627, 4.60847 ], [ 12.3604, 2.58183, 2.44423 ], [ 16.8764, 20.9636, 8.19217 ], [ 17.5635, 22.5643, 7.14364 ], [ 18.307, 20.5303, 9.55941 ], [ 2.39033, 0.724947, 5.64317 ], [ 0.526991, 1.18269, 4.9075 ], [ 2.62364, 1.62932, 6.78418 ], [ 11.9676, 14.1898, 3.53942 ], [ 12.2701, 15.9839, 3.86145 ], [ 9.82007, 13.8892, 3.40068 ], [ 5.18007, 14.4713, -0.538467 ], [ 6.48953, 14.3717, 1.39583 ], [ 3.40767, 13.8091, -0.010701 ], [ 14.6886, 13.1508, 7.54706 ], [ 13.0261, 12.5592, 8.6725 ], [ 13.8372, 13.379, 5.74766 ], [ 23.0792, 18.6802, 6.21434 ], [ 22.3654, 16.9148, 6.58355 ], [ 25.0214, 18.4551, 6.22202 ], [ 1.16605, 23.5306, 17.6447 ], [ 1.15504, 25.0802, 18.6445 ], [ 0.305197, 24.1269, 16.2351 ], [ 9.00281, 20.9018, 3.37415 ], [ 8.70329, 21.5368, 1.59411 ], [ 10.704, 20.5695, 3.55898 ], [ 6.54033, 7.57187, 4.27256 ], [ 6.43827, 5.91251, 3.38283 ], [ 7.01054, 7.3229, 5.86436 ], [ 15.993, 7.43915, 8.45843 ], [ 14.6928, 9.31164, 8.37344 ], [ 17.7573, 7.86073, 8.31339 ], [ 24.6968, 13.3986, 0.373583 ], [ 24.6717, 11.4459, 0.157103 ], [ 23.1532, 14.5848, 0.75563 ], [ 10.4591, 7.80313, 23.1353 ], [ 9.3537, 7.49793, 21.5906 ], [ 9.53143, 8.83257, 24.5405 ], [ 3.35533, 18.591, 16.3341 ], [ 3.96056, 18.1155, 17.8596 ], [ 2.35752, 20.2343, 16.593 ], [ 14.0154, 1.53296, 23.8472 ], [ 14.6513, 2.82182, 22.2338 ], [ 12.5048, 0.54242, 23.4602 ], [ 8.01298, 6.5302, 18.7342 ], [ 6.21263, 7.64107, 18.9386 ], [ 8.61232, 7.04884, 17.0205 ], [ 24.2998, 5.41948, 16.1183 ], [ 23.4944, 3.93271, 15.3625 ], [ 25.7994, 5.91744, 14.9052 ], [ 15.5003, 19.0495, 20.3526 ], [ 16.3464, 20.2217, 19.4899 ], [ 16.1991, 19.811, 21.9867 ], [ 14.2152, 5.43624, 20.2172 ], [ 12.8829, 6.28392, 21.6246 ], [ 14.4128, 6.82219, 19.0767 ], [ 12.5463, 24.1423, 9.25929 ], [ 11.4728, 24.0559, 7.86709 ], [ 14.2027, 23.2887, 8.46905 ], [ 10.4026, 12.0432, 10.567 ], [ 9.45677, 13.2477, 11.1965 ], [ 10.5561, 10.7359, 11.8479 ], [ 14.9649, 8.94673, 16.8173 ], [ 15.4635, 10.2064, 17.7282 ], [ 16.6039, 8.42329, 16.0111 ], [ 14.0912, 11.8236, 23.7832 ], [ 13.0556, 10.1878, 23.23 ], [ 12.872, 12.4751, 24.7483 ], [ 15.5131, 3.36783, 15.5339 ], [ 14.4446, 1.9779, 15.3044 ], [ 15.1346, 4.09651, 16.8339 ], [ 10.9287, 17.2599, 19.7466 ], [ 10.6604, 15.4341, 20.1018 ], [ 12.6877, 17.9692, 20.1276 ], [ 22.3752, 12.6356, 17.4156 ], [ 20.3159, 12.5946, 17.5179 ], [ 22.6376, 14.1148, 18.4607 ], [ 1.15245, 4.20028, 8.80956 ], [ 2.85582, 4.53379, 8.89564 ], [ -0.084817, 5.72077, 9.40299 ], [ 22.7281, 8.55178, 11.2385 ], [ 23.6883, 10.2314, 11.7238 ], [ 21.5023, 8.27291, 12.6151 ], [ 4.94948, 10.6779, 19.5538 ], [ 5.54822, 12.1141, 21.0688 ], [ 3.34109, 9.97323, 19.8579 ], [ 6.22111, 5.18966, 9.36603 ], [ 8.01034, 4.50847, 9.63143 ], [ 5.67543, 5.71972, 10.9214 ], [ -0.514111, 5.34163, 24.1835 ], [ 0.145259, 6.41761, 25.3954 ], [ 0.725005, 5.8282, 22.6876 ], [ 11.711, 4.63152, 9.55006 ], [ 11.9909, 2.93665, 9.38137 ], [ 13.1536, 5.39583, 9.35467 ], [ 7.01778, 16.7753, 12.5909 ], [ 5.72977, 17.5106, 13.6259 ], [ 8.85607, 17.3635, 12.9099 ], [ 6.28564, 18.2789, 21.0801 ], [ 6.08913, 16.8967, 22.2929 ], [ 8.18592, 18.235, 20.2959 ], [ 24.9137, 8.63593, 19.9985 ], [ 23.7531, 9.7898, 19.5152 ], [ 24.7986, 7.31447, 18.6783 ], [ 19.3461, 7.21353, 15.216 ], [ 21.1441, 7.06035, 15.2342 ], [ 18.577, 6.02711, 14.1375 ], [ 11.8766, 18.316, 14.5048 ], [ 13.5733, 17.7209, 13.9585 ], [ 11.7351, 17.5168, 16.0223 ], [ 12.2952, 23.6462, 14.3908 ], [ 12.6058, 23.6501, 12.5576 ], [ 12.1111, 21.8842, 14.9565 ], [ 10.736, 6.91101, 14.353 ], [ 10.9324, 5.92764, 13.0111 ], [ 12.5649, 7.8967, 15.2309 ], [ 22.7432, 20.097, 20.168 ], [ 23.7498, 19.5831, 21.5611 ], [ 23.7674, 21.8425, 19.2503 ], [ 17.1491, 18.128, 13.2168 ], [ 18.3441, 18.8763, 13.8207 ], [ 17.6213, 16.566, 14.1387 ], [ 19.9302, 14.7476, 1.3708 ], [ 19.7026, 15.3744, 3.06622 ], [ 18.4142, 13.6691, 0.497691 ], [ 23.4045, 23.1427, 9.25945 ], [ 23.1939, 21.8716, 8.13533 ], [ 23.901, 24.5357, 8.42654 ], [ 18.7638, 3.522, 11.6532 ], [ 18.4881, 3.01673, 9.7916 ], [ 17.208, 3.28697, 12.8306 ], [ 7.56985, 22.9407, 23.3928 ], [ 8.07547, 24.114, 21.5649 ], [ 7.12918, 21.1157, 22.5803 ], [ 22.5589, 2.37633, 3.17234 ], [ 22.4723, 3.22, 1.85917 ], [ 21.9514, 0.393748, 2.85454 ], [ 19.8964, 14.1452, 6.44905 ], [ 18.3786, 14.0834, 7.70463 ], [ 20.3197, 12.3223, 6.35335 ], [ 22.6694, 0.802598, 13.7713 ], [ 20.8056, 1.33918, 13.4355 ], [ 23.2731, 0.015224, 12.3819 ], [ 20.4173, 20.6748, 15.4145 ], [ 20.9115, 20.147, 17.4507 ], [ 21.1195, 22.3979, 14.7035 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6699538677396843444320059955282762219729622984082883917308501210863978993565566313294766991897793151541140159414510180590454288155961844949771828725201471
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.00899261, -0.0235437, 0.0239971 ], [ -0.00343107, -0.00159992, 0.00988889 ], [ 0.0181234, 0.0259111, -0.039245 ], [ -0.0214525, -0.0957185, 0.0820933 ], [ 0.00093024, -0.00150223, 0.00524017 ], [ 0.0232639, 0.0979318, -0.0836878 ], [ -0.0029072, -0.0408515, 0.0293323 ], [ 0.0448101, 0.0564203, -0.0281255 ], [ -0.0419891, -0.00764684, -0.00421081 ], [ 0.00268578, 0.0357689, -0.00699811 ], [ -0.0146552, 0.0453388, 0.0275298 ], [ 0.0153703, -0.0707891, -0.0225559 ], [ 0.0204493, -0.00640326, 0.00706721 ], [ 0.00744041, 0.0515484, 0.025919 ], [ -0.0307193, -0.0439346, -0.0279267 ], [ -0.02199, 0.0356759, 0.0327604 ], [ 0.0306217, -0.0354689, 0.0420197 ], [ -0.00238346, 0.00216318, -0.0704146 ], [ 0.0242014, -0.00025926, 0.0241794 ], [ -0.0500664, -0.0423134, 0.00841138 ], [ 0.0271002, 0.0354449, -0.0361159 ], [ -0.0198767, -0.0129106, -0.0394193 ], [ 0.0124399, 0.0232126, 0.00723052 ], [ 0.0037964, -0.00916393, 0.0326878 ], [ 0.0481929, -0.057562, 0.0170777 ], [ -0.00426422, 0.0287718, -0.0629696 ], [ -0.0410506, 0.0331664, 0.0547475 ], [ -0.0782291, -0.0119047, 0.0261961 ], [ 0.0525792, 0.0267571, -0.015098 ], [ 0.0375565, -0.00672741, -0.0140361 ], [ -0.0636316, -0.0212493, 0.0766867 ], [ 0.033177, 0.0439838, -0.00024285 ], [ 0.0247429, -0.0248882, -0.0742243 ], [ 0.0633774, -0.051119, -0.00866976 ], [ -0.0255761, -0.00613105, -0.044606 ], [ -0.0397475, 0.045735, 0.0564545 ], [ 0.0566564, 0.0410629, 0.020478 ], [ 0.00653722, -0.0270239, -0.00601137 ], [ -0.0607333, -0.0293055, -0.0135781 ], [ 0.064145, -0.0227403, -0.0180937 ], [ -0.0115735, 0.0245188, -0.0133505 ], [ -0.0552745, -0.00235053, 0.0350616 ], [ -0.0094407, 0.00586183, -0.102023 ], [ -0.0221013, -0.0205763, 0.0137831 ], [ 0.0306197, 0.0132341, 0.0873292 ], [ 0.129072, -0.00103714, -0.068222 ], [ -0.100559, 0.0217958, 0.00976218 ], [ -0.0208223, -0.0216278, 0.0519031 ], [ 0.0735211, 0.0411061, 0.0119996 ], [ -0.0144121, -0.0542533, 0.0376611 ], [ -0.0589923, 0.0173629, -0.0535697 ], [ -0.113644, -0.217782, -0.306664 ], [ 0.0677792, -0.00171408, 0.0140718 ], [ 0.0540933, 0.214414, 0.269537 ], [ -0.0836778, -0.00396605, -0.0174237 ], [ -0.00149998, -0.00398256, -0.00982812 ], [ 0.0876359, 0.0115217, 0.0220996 ], [ 0.0212237, -0.0249104, 0.0767532 ], [ -0.0683162, -0.00978671, -0.0755558 ], [ 0.035807, 0.0196512, -0.00440115 ], [ -0.0803217, -0.0308999, 0.00640372 ], [ 0.0593146, 0.0333142, -0.038721 ], [ 0.0191113, -0.00824036, 0.0488657 ], [ 0.0319985, -0.0381364, 0.00541483 ], [ 0.00309898, 0.0321649, -0.00913695 ], [ -0.0483234, 0.0033234, -0.00847181 ], [ 0.0103181, 0.0134552, 0.0461902 ], [ 0.00939452, -0.0136811, 0.00049246 ], [ -0.0260122, 0.00796367, -0.0422172 ], [ -0.062334, 0.0148794, -0.0294741 ], [ 0.010248, -0.00483597, 0.0324647 ], [ 0.0473969, -0.0106364, 0.00149598 ], [ -0.0300878, 0.0173027, -0.099056 ], [ 0.0048647, 0.0111143, 0.0111451 ], [ 0.0256866, -0.0248958, 0.0911951 ], [ -0.0664377, 0.0666918, 0.00321293 ], [ 0.0793275, -0.0729732, -0.00549449 ], [ -0.00679017, 0.0142778, -0.00326297 ], [ 0.0126684, -0.0199039, -0.00767998 ], [ -0.0275356, 0.0709629, 0.0116426 ], [ 0.0156912, -0.0621162, -0.00881216 ], [ -0.0331407, 0.0324034, 0.0272457 ], [ 0.00635936, 0.00689389, 0.0159235 ], [ 0.0236607, -0.040737, -0.0493662 ], [ -0.0570304, 0.0587415, -0.0682388 ], [ 0.0278543, -0.0131292, 0.0685109 ], [ 0.0344456, -0.0495516, -0.0023017 ], [ 0.0209137, 0.0428034, -0.049786 ], [ -0.0382334, -0.0526081, 0.0580433 ], [ 0.0138336, 0.0137721, -0.0104784 ], [ -0.0729643, 0.0441375, -0.00468803 ], [ 0.0811123, -0.0315198, -0.0031004 ], [ 0.00075662, -0.0118834, 0.0180634 ], [ 0.036196, 0.00410553, -0.0384551 ], [ 0.0117412, 0.00506131, 0.00226801 ], [ -0.0437493, -0.01187, 0.0258345 ], [ -0.0105258, -0.0322608, 0.0802356 ], [ 0.0368846, 0.058151, -0.0769303 ], [ -0.0216484, -0.0216957, 0.00341993 ], [ -0.0582171, 0.0173263, 0.0797416 ], [ 0.0514676, -0.0376447, -0.0535813 ], [ 0.0063793, 0.00968413, -0.0100399 ], [ 0.0748415, -0.0304412, -0.0108382 ], [ -0.0257694, -0.00495513, -0.0241366 ], [ -0.0507273, 0.0216045, 0.03977 ], [ 0.0667025, -0.0962194, -0.0362735 ], [ -0.0663542, 0.0854743, 0.0438724 ], [ -0.00359219, 0.00430196, -0.00586395 ], [ -0.0157184, -0.109281, -0.0958953 ], [ 0.0305566, 0.123256, 0.0810485 ], [ -0.0179265, 0.0024064, 0.00931088 ], [ 0.0210706, -0.102558, -0.0729455 ], [ 0.0390307, 0.0434226, 0.0109283 ], [ -0.0536773, 0.0560108, 0.0648152 ], [ 0.0815075, -0.102349, -0.216952 ], [ -0.0227807, -0.0278136, -0.00209782 ], [ -0.0621599, 0.116979, 0.213911 ], [ 0.0103959, -0.0206023, -0.00168327 ], [ 0.0194479, 0.0344901, -0.00262396 ], [ -0.0244898, -0.0171435, -0.00015126 ], [ -0.0895765, 0.00949707, 0.00777752 ], [ 0.0789063, -0.00243099, -0.00349829 ], [ 0.00635112, -0.00275042, -0.00296357 ], [ -0.115361, 0.0418871, 0.0123641 ], [ 0.0494729, 0.0239644, 0.0108317 ], [ 0.056736, -0.0514934, -0.00968601 ], [ 0.0201518, 0.0385046, 0.0232885 ], [ -0.0276862, -0.0418202, -0.0138742 ], [ 0.0098995, 0.00738813, -0.0281832 ], [ 0.0641734, 0.06354, 0.0453208 ], [ -0.0368945, -0.0629945, -0.0579487 ], [ -0.0329494, 0.00334297, 0.0184076 ], [ 0.0560409, -0.0359564, -0.0411124 ], [ -0.0400088, 0.0222174, -0.00772883 ], [ -0.010768, 0.0215632, 0.0520088 ], [ 0.0392542, -0.00101348, -0.0940471 ], [ 0.0132465, 0.0209665, 0.0424087 ], [ -0.0545671, -0.018585, 0.0483121 ], [ -0.13242, -0.00263394, 0.0286716 ], [ 0.0169362, -0.0587632, -0.00538501 ], [ 0.115147, 0.0622817, -0.0203669 ], [ 0.049167, -0.00844001, -0.015049 ], [ 0.00616385, 0.0115344, 0.0150395 ], [ -0.0552596, -0.00464081, 0.00382551 ], [ 0.0515134, 0.0160576, -0.0247674 ], [ 0.00237836, 0.003031, -0.00616358 ], [ -0.0559403, -0.00650349, 0.0288733 ], [ 0.0542386, -0.0633678, 0.00660022 ], [ -0.0506574, 0.0543555, -0.0199538 ], [ -0.00464776, 0.0089366, 0.0129644 ], [ -0.00773345, 0.0318502, 0.0141304 ], [ 0.00868585, -0.0141927, 0.0133814 ], [ 0.00532992, -0.0181598, -0.0191352 ], [ 0.0328242, 0.0102452, -0.0602559 ], [ -0.0187093, 0.0194487, -0.00374132 ], [ -0.0166856, -0.0249059, 0.0621905 ], [ 0.00445897, -0.00242909, 0.00743478 ], [ -0.0106143, -0.00565427, 0.0127813 ], [ 0.00375239, 0.0116706, -0.0152804 ], [ 0.0416571, 0.113903, 0.123932 ], [ 0.0288622, -0.0554146, -0.0791194 ], [ -0.0682173, -0.0460035, -0.0431339 ], [ 0.0117486, 0.0748542, -0.0570703 ], [ 0.0147133, -0.00079633, 0.0078511 ], [ -0.0288616, -0.0729026, 0.037231 ], [ -0.191032, -0.183905, -0.0804796 ], [ 0.202544, 0.164848, 0.0982572 ], [ -0.0211198, 0.00659847, -0.0236802 ], [ -0.0371236, -0.0319303, -0.0587602 ], [ -0.0219047, -0.0176113, 0.00385785 ], [ 0.059396, 0.0499846, 0.0529966 ], [ -0.016792, -0.00965575, 0.0829333 ], [ -0.0102535, -0.0540341, -0.0414217 ], [ 0.0239286, 0.0614769, -0.0370693 ], [ -0.0288966, -0.0255619, -0.0162939 ], [ -0.00660319, 0.0133729, 0.0588407 ], [ 0.0279914, 0.001885, -0.0395653 ], [ 0.00770272, -0.00235009, -0.0951679 ], [ -0.0148556, -0.0546503, 0.0658589 ], [ 0.00689941, 0.0525537, 0.0167313 ], [ -0.0193406, -0.210397, 0.202133 ], [ -0.00576206, 0.110386, -0.192422 ], [ 0.0224955, 0.0782357, -0.00063701 ], [ -0.0395146, 0.00636908, 0.0527363 ], [ 0.0366335, 0.00857976, -0.0430927 ], [ 0.00619228, 0.00857172, -0.0113609 ], [ -0.0717287, 0.0434645, 0.0732345 ], [ 0.04907, -0.00514304, -0.00755932 ], [ 0.0210846, -0.0316544, -0.0706168 ], [ 0.0355308, 0.0237031, 0.0539639 ], [ -0.00555409, 0.0332626, -0.0803316 ], [ -0.0141081, -0.056244, 0.041481 ] ]
null
[]
null
null
null
-1,102.97956
null
0.073531
0.392921
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:04:15
5644437216335059473252140188591255513353164465138672640242640864286522363286629822994805072626599816636180538020729022427223556809468967649209268460387845
PO_5644437216335059473252140
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
5529544190587779008697263103603844056883343561758637225523577862620640557648755734420202524606941657286790285014208323811370261638180193201864121788403627
CO_5529544190587779008697263
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 22.41016, 0, 0 ], [ -0.000001, 22.41016, 0 ], [ -0.000001, -0.000001, 22.41016 ] ]
[ [ 2.49487, -0.344445, 13.2372 ], [ 3.35634, 0.291429, 14.7364 ], [ 2.46801, 0.948773, 11.9716 ], [ 13.7068, 15.187, 2.8657 ], [ 13.9688, 17.0282, 2.81493 ], [ 14.3789, 14.613, 1.24197 ], [ 14.5434, 19.8301, 3.92963 ], [ 13.7151, 20.006, 5.53149 ], [ 13.7524, 21.0802, 2.74758 ], [ 9.53718, 18.5438, 13.8226 ], [ 8.86241, 17.5798, 15.2424 ], [ 10.968, 17.5489, 13.1864 ], [ 18.8846, 6.13254, 0.816712 ], [ 20.222, 7.44977, 0.722348 ], [ 17.5257, 6.9645, 1.70236 ], [ 3.33876, 7.26662, 10.3337 ], [ 1.69359, 7.90318, 9.73159 ], [ 3.32254, 5.45746, 10.184 ], [ 19.659, 17.2436, 9.38647 ], [ 19.1175, 18.8521, 10.1315 ], [ 20.3149, 17.7412, 7.75333 ], [ 21.4283, 1.32528, 6.33969 ], [ 22.0802, 2.2472, 4.86849 ], [ 20.6002, -0.124904, 5.5215 ], [ 3.07085, 13.9944, 7.47242 ], [ 2.72294, 13.9587, 9.26911 ], [ 4.77393, 13.3274, 7.33317 ], [ 15.4151, 1.10969, 19.9653 ], [ 16.2005, -0.389151, 19.298 ], [ 15.1801, 2.15319, 18.5116 ], [ 19.2661, 19.9763, 4.11352 ], [ 19.3503, 18.7981, 2.69796 ], [ 17.4448, 20.2099, 4.33124 ], [ 19.498, 12.7393, 15.9203 ], [ 18.7171, 14.2679, 16.4351 ], [ 18.0774, 11.24, 15.521 ], [ 13.6661, 9.78712, 19.6231 ], [ 13.4811, 8.28494, 20.7198 ], [ 8.64517, 10.3291, 17.8445 ], [ 3.42379, 7.65348, 2.80762 ], [ 4.38066, 7.10542, 1.32182 ], [ 2.05789, 8.64642, 2.06334 ], [ 21.6903, 18.6889, 14.8368 ], [ 22.5532, 19.7627, 13.6389 ], [ 20.0554, 18.3267, 14.1705 ], [ 16.0824, 13.9966, 20.9348 ], [ 16.2992, 15.0733, 19.4738 ], [ 15.1817, 12.4886, 20.352 ], [ 8.97284, 11.1146, 16.2362 ], [ 7.25134, 10.8368, 15.3345 ], [ 11.0205, 10.2318, 13.2225 ], [ 4.59816, 8.47592, 14.8006 ], [ 3.11743, 9.02629, 15.7114 ], [ 4.06643, 8.02542, 13.0825 ], [ 8.95332, 7.06526, 10.511 ], [ 7.76022, 7.47021, 11.8184 ], [ 7.95648, 6.96382, 8.93391 ], [ 21.995, 12.7746, 4.12546 ], [ 23.2286, 13.4851, 5.40593 ], [ 20.5114, 13.8257, 4.18376 ], [ 1.5511, 11.3192, 17.6296 ], [ -0.091582, 11.5481, 16.8186 ], [ 1.89589, 12.9081, 18.4822 ], [ 15.0731, 3.74088, 6.69625 ], [ 14.649, 1.97297, 6.8299 ], [ 15.6076, 4.31885, 8.3932 ], [ 21.4451, 1.81257, 16.4701 ], [ 22.5615, 0.851585, 17.5811 ], [ 22.1761, 1.6894, 14.786 ], [ 9.84401, 19.1553, 20.8499 ], [ 9.81905, 18.0526, 19.4021 ], [ 8.03941, 19.3176, 21.4506 ], [ 11.1021, 10.9931, 7.236 ], [ 12.2525, 11.5291, 8.51244 ], [ 10.9853, 12.4515, 6.1537 ], [ 12.6464, 10.6362, 11.8594 ], [ 14.6493, 32.455, -9.44931 ], [ 12.3172, 9.16465, 10.6283 ], [ 0.612674, 3.59268, 2.42782 ], [ -1.05618, 4.266, 2.09358 ], [ 1.5814, 5.01626, 3.13377 ], [ 13.1072, 21.9333, 13.8003 ], [ 11.6405, 20.8172, 14.1153 ], [ 12.387, 23.6147, 14.0506 ], [ 21.4093, 9.12496, 9.17745 ], [ 21.5748, 10.894, 9.80004 ], [ 20.1361, 9.29956, 7.88257 ], [ 5.40709, 2.56279, 9.25318 ], [ 5.81082, 2.09484, 7.51887 ], [ 6.99482, 2.59343, 10.1171 ], [ 16.371, 8.949, 15.3656 ], [ 17.4639, 7.10846, 17.0846 ], [ 15.1136, 9.42255, 18.5638 ], [ 15.5756, 14.992, 7.7503 ], [ 15.2995, 15.3335, 5.9622 ], [ 17.1252, 15.875, 8.28773 ], [ 13.3697, 15.8299, 12.2995 ], [ 12.7777, 14.1767, 11.8336 ], [ 13.9643, 16.4525, 10.6855 ], [ 12.0998, 22.3956, 23.2631 ], [ 13.3077, 23.1269, 22.09 ], [ 11.2602, 21.019, 22.2211 ], [ 22.0299, 9.73247, 0.343656 ], [ 21.9682, 11.157, 1.57488 ], [ 22.7087, 10.2931, -1.26547 ], [ 6.98629, 6.86086, 21.8497 ], [ 7.29065, 6.15964, 20.1737 ], [ 7.85421, 5.75359, 23.013 ], [ 6.42896, 12.3962, -0.235863 ], [ 6.18015, 10.6922, 0.350994 ], [ 7.75305, 13.098, 0.801004 ], [ 17.8745, 5.28534, 18.2737 ], [ 19.1523, 4.05926, 17.5702 ], [ 18.0146, 5.42961, 20.3289 ], [ 16.8567, 16.4171, 16.3506 ], [ 17.2058, 18.1976, 16.4118 ], [ 16.0353, 15.9327, 14.7978 ], [ 3.44455, 18.196, 17.5539 ], [ 4.21336, 16.5997, 17.1713 ], [ 2.1766, 18.4206, 16.2651 ], [ 4.31801, 0.641043, 4.70554 ], [ 4.09758, -1.03798, 4.01068 ], [ 2.91737, 0.809052, 5.86329 ], [ 21.351, 3.44153, 10.6658 ], [ 20.4584, 5.02309, 10.791 ], [ 21.161, 2.89278, 8.8672 ], [ 16.9218, 10.1298, 6.89703 ], [ 16.6635, 11.9157, 7.24857 ], [ 15.7302, 9.69005, 5.56037 ], [ 7.42843, 5.53415, 17.1476 ], [ 6.18128, 6.74265, 16.3511 ], [ 6.6738, 3.95594, 17.3765 ], [ 8.22381, 15.4771, 17.8882 ], [ 8.807, 13.7796, 17.4464 ], [ 7.14437, 15.874, 19.3593 ], [ 5.33868, 19.2892, 0.120694 ], [ 39.0999, -18.9165, 15.4798 ], [ 4.20974, 20.6652, -0.22094 ], [ 10.6643, 3.77174, 13.6965 ], [ 9.61856, 4.55984, 14.9902 ], [ 10.2572, 4.61887, 12.1042 ], [ 8.60232, 2.88648, 2.577 ], [ 7.17938, 1.74547, 2.58629 ], [ 10.002, 1.84774, 1.91897 ], [ 6.59595, 11.4477, 9.25201 ], [ 5.73801, 9.89077, 8.86279 ], [ 8.29757, 11.1683, 8.63409 ], [ 4.69312, 23.2275, 18.0123 ], [ 5.1238, 21.4411, 17.9252 ], [ 3.67757, 23.1397, 19.5294 ], [ 16.0034, 6.85109, 11.0363 ], [ 16.2738, 8.0219, 9.62979 ], [ 16.4548, 7.65708, 12.7454 ], [ 22.4009, 13.4369, 11.53 ], [ 21.616, 15.0018, 10.9744 ], [ 21.5346, 13.0566, 13.1172 ], [ 19.9632, 16.433, 0.599716 ], [ 19.1611, 14.9286, -0.06196 ], [ 21.6603, 15.8991, 1.0503 ], [ 2.05205, 15.0165, 21.7485 ], [ 2.4109, 16.7822, 21.3429 ], [ 3.60026, 14.4262, 22.683 ], [ 0.68031, 22.1403, 21.071 ], [ -0.2279, 20.6885, 21.6815 ], [ 0.705991, 23.4087, 22.3853 ], [ 13.8562, 5.75127, -0.023736 ], [ 12.9327, 4.32933, -0.620034 ], [ 13.3846, 6.18451, 1.71914 ], [ 8.86127, 14.864, 3.94363 ], [ 10.4493, 15.4827, 3.22944 ], [ 7.5537, 16.0172, 3.44618 ], [ 7.41634, 7.11292, 5.78855 ], [ 8.09568, 5.67046, 4.90149 ], [ 5.74727, 7.37755, 5.05494 ], [ 17.4102, 21.3278, 15.9887 ], [ 19.0194, 21.8323, 15.2953 ], [ 15.9711, 21.714, 14.8839 ], [ 12.0924, 21.5219, 8.31414 ], [ 11.86, 22.8877, 9.4838 ], [ 10.5574, 20.5418, 8.55992 ], [ 7.3865, 20.3868, 9.72267 ], [ 7.79092, 19.3633, 11.195 ], [ 5.9841, 21.3981, 10.2591 ], [ 18.1562, -0.629819, 10.8845 ], [ 19.2998, 0.805076, 11.0758 ], [ 16.4861, -0.141011, 11.4119 ], [ 13.6039, 7.86933, 4.15227 ], [ 12.0615, 8.64873, 4.76013 ], [ 13.9858, 6.43124, 5.25132 ], [ 2.45482, 18.4092, 6.07192 ], [ 3.1208, 16.8005, 6.72176 ], [ 3.81392, 19.5989, 6.4092 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9605306792390852427968649397960266064243037068922932049413659544407144130698371473490855572765718425648838834081952534743183542900918875558956718924189007
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.00534966, 0.00428835, -0.00139303 ], [ 0.00091037, -0.00004684, -0.00457554 ], [ 0.00341312, 0.00418158, -0.0036513 ], [ 0.00181119, -0.00005444, -0.00291848 ], [ 0.00146039, -0.00298485, 0.00418133 ], [ 0.00224535, 0.00040225, 0.00083994 ], [ -0.00095585, 0.00301563, 0.00564674 ], [ -0.00547579, 0.00634862, 0.00473632 ], [ -0.00737328, -0.00315683, 0.00266774 ], [ -0.00343433, -0.00451754, 0.00515483 ], [ -0.00026773, 0.00062376, 0.00046234 ], [ -0.00490846, -0.00366742, 0.0029323 ], [ -0.0023655, 0.00080784, -0.00809969 ], [ -0.00319924, 0.005066, -0.00715271 ], [ -0.00077593, -0.0079666, -0.00419452 ], [ 0.00391753, 0.00059948, -0.00097478 ], [ -0.0021681, -0.00195909, -0.00094436 ], [ 0.00114596, -0.00223973, -0.00678642 ], [ 0.00082417, 0.0019257, -0.003042 ], [ 0.00041171, 0.00183236, -0.00489668 ], [ 0.00595496, 0.00501995, -0.00099714 ], [ 0.00345544, -0.00014812, 0.00039335 ], [ -0.00108876, 0.00023711, 0.00288968 ], [ 0.00179137, -0.00247853, 0.00583809 ], [ -0.00044319, 0.00107119, 0.00142251 ], [ -0.00212032, -0.00560464, -0.00271202 ], [ 0.00166291, -0.00621781, 0.00617446 ], [ 0.00322108, 0.00058949, 0.00250492 ], [ 0.00020679, 0.00172817, -0.0028506 ], [ -0.00249071, -0.0015332, 0.00144486 ], [ 0.00228726, -0.00328241, 0.00313884 ], [ 0.00434493, -0.00129795, 0.00353962 ], [ 0.00156134, -0.00142862, -0.00399877 ], [ -0.00281486, -0.0779261, -0.027736 ], [ -0.00688606, 0.0155364, 0.0054876 ], [ 0.0281378, 0.0240785, 0.013191 ], [ 0.00128699, 0.00106596, 0.00749118 ], [ 0.00280714, 0.00944719, -0.00506513 ], [ 0.010447, -0.00794656, 0.00283146 ], [ -0.00282532, -0.00221737, 0.00012087 ], [ 0.00353731, 0.00010761, 0.00072565 ], [ 0.00095503, 0.0001946, 0.00302271 ], [ -0.00227439, -0.00069562, -0.00489825 ], [ -0.00067341, 0.00151044, -0.00320612 ], [ 0.0044748, -0.00577964, -0.00166067 ], [ 0.00117372, -0.00151613, -0.00022283 ], [ -0.00506312, -0.00168738, 0.00085379 ], [ -0.0022446, -0.00136652, 0.00310657 ], [ -0.0429421, -0.0163988, -0.0377147 ], [ 0.036534, 0.0058883, 0.0217914 ], [ 0.0616993, 0.0213627, -0.0315801 ], [ 0.00625825, 0.00522275, 0.00707488 ], [ 0.00039389, 0.0130778, 0.00603174 ], [ -0.00755397, -0.00185426, -0.0108885 ], [ -0.00014685, -0.0041224, 0.0039157 ], [ 0.00011432, 0.00092476, -0.00511082 ], [ 0.00752923, -0.00025664, -0.00355415 ], [ 0.00192534, 0.014847, 0.0204235 ], [ -0.0116371, -0.0160767, -0.0175145 ], [ 0.00461192, -0.00178183, 0.00057819 ], [ 0.00056262, -0.0051341, 0.00754964 ], [ -0.00536332, 0.00952303, 0.00594589 ], [ -0.00013394, -0.0035942, 0.00146239 ], [ 0.0082354, 0.00595987, 0.02171 ], [ 0.0002769, 0.0057676, -0.00257834 ], [ -0.00577469, -0.0100819, -0.016867 ], [ 0.0026725, 0.00803297, -0.00745621 ], [ -0.0114167, 0.00532518, 0.00078394 ], [ -0.00167236, 0.00460064, 0.00972593 ], [ -0.00219329, -0.00147736, -0.00178119 ], [ 0.00709639, 0.00010378, 0.00202957 ], [ -0.00985607, 0.00229481, 0.00472828 ], [ 0.00385329, 0.0091632, -0.00788895 ], [ 0.00697562, 0.00731094, -0.00602773 ], [ -0.00681779, 0.00303319, -0.00675431 ], [ -0.0266019, -0.0603258, 0.054505 ], [ -0.0357632, -0.00270299, 0.0182824 ], [ 0.00669889, 0.0191149, 0.0301726 ], [ -0.00637938, 0.00336671, -0.00236534 ], [ -0.00090074, 0.00143392, -0.00222463 ], [ 0.0042363, -0.0039646, -0.0116206 ], [ 0.00190116, 0.00498821, 0.00382638 ], [ 0.0084667, 0.00034215, -0.00133661 ], [ -0.00318677, 0.00332067, -0.0050064 ], [ -0.0053188, 0.0161394, 0.00364516 ], [ 0.00465237, -0.0144696, 0.00075598 ], [ 0.00052736, -0.0052805, -0.00402173 ], [ -0.00216943, 0.00362027, 0.00093519 ], [ -0.00182896, 0.00023143, 0.00430323 ], [ 0.00138867, 0.00229385, 0.0005434 ], [ 0.0130669, -0.0078727, -0.00902044 ], [ -0.0115523, 0.00714649, -0.0182878 ], [ -0.0119642, -0.00117836, -0.0113072 ], [ -0.00022852, -0.0009328, -0.00276675 ], [ -0.00346623, -0.00106224, -0.00007228 ], [ -0.0008729, -0.00063481, -0.00116954 ], [ 0.00339455, 0.00232431, -0.00476807 ], [ 0.0013499, 0.00002203, 0.00468622 ], [ 0.00205825, -0.00007446, -0.00193688 ], [ -0.00128409, 0.00573221, 0.00201539 ], [ 0.00413389, -0.00355255, -0.00370828 ], [ 0.00129051, 0.00206567, 0.00010618 ], [ 0.00394736, 0.00740355, 0.00070041 ], [ 0.0028376, -0.00216732, -0.00558901 ], [ -0.00240943, 0.00323678, 0.0001732 ], [ 0.00033606, 0.00347653, 0.00732737 ], [ -0.00052921, 0.00505161, -0.0020802 ], [ 0.00141174, -0.00598725, 0.00037543 ], [ 0.00219349, -0.00181122, -0.00038752 ], [ 0.00531685, 0.00048903, -0.00192724 ], [ -0.00003524, -0.00440594, 0.00476994 ], [ 0.0072351, 0.00164497, 0.0072388 ], [ 0.00954107, 0.0124705, 0.0106284 ], [ -0.00050322, 0.00072924, -0.0196242 ], [ -0.0107672, -0.00330967, 0.0084807 ], [ -0.00526485, 0.0145776, -0.0041322 ], [ -0.00859125, 0.00967301, 0.00037901 ], [ 0.00613163, 0.00072457, -0.00469652 ], [ 0.00138031, 0.00295003, -0.00175287 ], [ -0.0040875, -0.00694522, 0.0067357 ], [ 0.00211621, -0.00453992, 0.00269934 ], [ 0.0027786, 0.00526977, -0.00928003 ], [ -0.00757844, 0.00029057, -0.00729031 ], [ -0.00574819, 0.00068957, 0.00209428 ], [ 0.00176223, 0.00152438, 0.00035474 ], [ 0.00566669, -0.00271318, 0.00326617 ], [ 0.00146566, 0.00102623, 0.00369178 ], [ -0.00175797, 0.00089762, 0.00049256 ], [ 0.00262039, -0.0004374, 0.00162101 ], [ 0.0183939, 0.0284228, -0.00283394 ], [ 0.00336488, -0.0151256, 0.00006599 ], [ -0.0219978, -0.0332846, 0.00228746 ], [ -0.0127035, 0.0425885, 0.00258651 ], [ -0.0132961, -0.0026357, 0.0138588 ], [ 0.016593, -0.0287149, -0.0181925 ], [ 0.0054111, -0.00104271, 0.00707724 ], [ -0.00400767, 0.00862292, 0.00392799 ], [ 0.00272993, -0.00558126, -0.00018255 ], [ 0.00449362, -0.00194489, -0.0057078 ], [ -0.00078759, 0.00047731, 0.00144911 ], [ 0.00435689, 0.00113172, 0.0104768 ], [ -0.00119047, 0.00378827, -0.00136675 ], [ -0.000213, 0.00568811, 0.00445932 ], [ 0.00015401, 0.00093585, 0.00268938 ], [ 0.00325333, -0.00087373, 0.00504471 ], [ -0.00471364, 0.00329345, 0.00498427 ], [ -0.00099806, 0.00103241, -0.00416629 ], [ 0.00530689, -0.00421535, -0.00084499 ], [ 0.00364168, -0.00087047, -0.00302991 ], [ -0.00216494, 0.00581977, -0.00477797 ], [ 0.00138811, -0.00206952, -0.00384553 ], [ 0.0107053, -0.0007092, 0.00809279 ], [ 0.00233223, -0.0102732, -0.0139108 ], [ -0.00347674, 0.0010661, 0.0045178 ], [ -0.00131588, -0.00142238, -0.00032161 ], [ 0.00082869, 0.0038992, 0.00130628 ], [ -0.00021315, 0.0021605, 0.00567623 ], [ -0.00576904, 0.00638549, -0.00161038 ], [ 0.00281917, -0.00054453, -0.0102525 ], [ 0.0259741, -0.00441341, 0.0121471 ], [ 0.00794824, -0.0107746, 0.00273055 ], [ -0.0255405, 0.0101046, -0.0224786 ], [ -0.00161523, 0.00383852, 0.00010607 ], [ 0.00187999, 0.00208956, 0.00077682 ], [ -0.00437003, 0.00030207, 0.00721257 ], [ -0.00299551, -0.00610285, -0.00600957 ], [ -0.0046298, -0.001453, 0.00479842 ], [ -0.00353724, 0.00058015, -0.00756946 ], [ -0.00200901, 0.00069199, -0.00242314 ], [ -0.00144535, -0.00365207, 0.00068009 ], [ -0.00067625, 0.00548813, 0.0016958 ], [ 0.00144205, -0.00310638, 0.00221833 ], [ -0.00100096, -0.00467574, -0.00112836 ], [ 0.00298297, 0.00199146, 0.0000658 ], [ -0.00431186, 0.00797808, 0.00869378 ], [ -0.0039241, 0.00101703, 0.00588833 ], [ -0.00582911, -0.00795459, 0.00118022 ], [ 0.0017708, -0.00225098, -0.00102468 ], [ 0.00179239, -0.00472086, 0.00144071 ], [ -0.00239088, 0.0093495, -0.0025793 ], [ -0.0035205, -0.0137596, 0.00077963 ], [ 0.00011761, 0.00164905, 0.00159796 ], [ -0.00155291, 0.00032231, -0.0029441 ], [ -0.00066683, -0.00089166, 0.00141153 ], [ -0.00278867, 0.0038071, -0.00443425 ], [ 0.00060495, -0.00160177, -0.00531817 ], [ -0.0035491, -0.0046967, -0.00142719 ], [ 0.00275746, -0.00234057, 0.0038886 ], [ -0.00486055, -0.00443121, 0.00162294 ], [ 0.013925, 0.0165032, 0.00355093 ], [ -0.00782649, 0.00598383, -0.00498962 ], [ -0.0114112, -0.0149247, 0.00670371 ] ]
null
[]
null
null
null
-1,103.43836
null
0.010845
0.085543
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:10:32
124667003491440220872256597059189939655241641187603294820079005645879989509545219422970187795475110156731728835695708448654873937459900294761893190136570
PO_1246670034914402208722565
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
554037407222252686088431530862364306069823001177648231578839891497668881721750153542019465020318887906945569040182554598998913216881622889733166440354096
CO_5540374072222526860884315
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 25.34474, 0, 0 ], [ -0.000001, 25.34474, 0 ], [ -0.000001, -0.000001, 25.34474 ] ]
[ [ 5.33359, 17.9276, 10.3024 ], [ 4.01825, 18.6719, 9.00152 ], [ 4.10729, 17.2735, 11.4876 ], [ 24.4989, 14.9765, 23.9652 ], [ 24.7345, 13.405, 24.5931 ], [ 25.6122, 15.9279, 24.7768 ], [ 8.18759, 1.34398, 14.4049 ], [ 6.38917, 0.752066, 14.0987 ], [ 8.38046, 2.28366, 16.062 ], [ 22.1956, 14.9399, 19.0277 ], [ 20.8476, 15.5946, 19.8555 ], [ 23.4409, 15.1815, 20.2005 ], [ 8.89608, 20.161, 16.3005 ], [ 10.1893, 20.8817, 15.1972 ], [ 7.61753, 20.0395, 15.1731 ], [ 14.3368, 21.1453, 7.34089 ], [ 15.7599, 20.2945, 7.35138 ], [ 14.617, 22.7007, 6.75643 ], [ 6.55146, 7.41515, 7.97604 ], [ 7.28715, 9.06282, 7.62585 ], [ 7.43703, 6.02907, 8.49811 ], [ 2.77991, 1.26871, 14.2911 ], [ 2.06791, 2.56115, 13.5707 ], [ 1.46859, 0.079941, 14.2439 ], [ 10.7033, 16.2879, 9.30154 ], [ 12.1973, 16.3227, 8.24858 ], [ 9.19835, 16.8896, 8.77931 ], [ 22.642, 23.5484, 19.2686 ], [ 23.4727, 24.3301, 20.5779 ], [ 23.2744, 23.005, 17.821 ], [ 4.80514, 23.5948, 23.7513 ], [ 3.6222, 25.0037, 23.7971 ], [ 6.04596, 24.1819, 22.6719 ], [ 14.0014, 11.9058, 23.2978 ], [ 14.2726, 12.6586, 24.7999 ], [ 14.7887, 10.3265, 23.3329 ], [ 15.8623, 9.78024, 15.1545 ], [ 14.6202, 10.7732, 15.4934 ], [ 15.6298, 7.8871, 15.3863 ], [ 16.3698, 5.53709, 2.85402 ], [ 16.8208, 6.06512, 4.53029 ], [ 17.6782, 6.26034, 1.88309 ], [ 0.957658, 5.35908, 17.853 ], [ 2.4574, 4.70377, 17.3727 ], [ 0.877393, 7.00587, 17.4658 ], [ 6.13688, 9.37496, 24.2174 ], [ 4.47607, 9.3193, 23.8905 ], [ 6.42309, 7.64031, 24.0841 ], [ 13.9436, 15.0854, 1.86301 ], [ 14.8214, 16.7013, 1.65212 ], [ 12.5162, 15.4695, 2.73981 ], [ 9.5329, 24.1605, 7.0937 ], [ 10.391, 22.6539, 7.2341 ], [ 9.09448, 23.8867, 5.02052 ], [ 10.4805, 8.12397, 20.5087 ], [ 11.2496, 7.49407, 22.0405 ], [ 9.52724, 9.4777, 20.8533 ], [ 16.4818, 14.1821, 10.5842 ], [ 13.5523, 14.3959, 10.9831 ], [ 16.7183, 12.6478, 10.1599 ], [ 8.88968, 10.4606, 3.33251 ], [ 9.16402, 8.86282, 3.75792 ], [ 7.8811, 10.4988, 1.823 ], [ 2.05883, 3.65842, 3.05473 ], [ 1.378, 4.84378, 4.02388 ], [ 2.75734, 2.76497, 4.49537 ], [ 6.68337, 4.64648, 18.7175 ], [ 6.4144, 3.73472, 20.0926 ], [ 7.64477, 5.79188, 19.5547 ], [ 22.899, 12.0126, 8.01209 ], [ 22.1074, 11.2541, 9.32361 ], [ 21.585, 11.8285, 6.93998 ], [ 25.1472, 2.17711, 22.1832 ], [ 24.575, 2.79047, 23.61 ], [ 25.7787, 3.5593, 20.7708 ], [ 9.94217, 3.71526, 9.90135 ], [ 8.80135, 2.47577, 9.18755 ], [ 9.33174, 3.27184, 11.7018 ], [ 22.1737, 2.28678, 15.5827 ], [ 23.4383, 2.7461, 16.4806 ], [ 20.4489, 1.25003, 17.3703 ], [ 7.76049, 22.299, 2.78224 ], [ 8.42372, 20.8205, 2.86792 ], [ 6.11527, 22.2337, 1.69782 ], [ 3.39189, 25.2162, 7.14511 ], [ 5.05012, 24.7312, 7.04077 ], [ 2.47866, 23.7518, 7.21984 ], [ 22.3546, 5.01993, 10.8468 ], [ 22.5225, 3.89256, 12.3749 ], [ 24.0387, 5.02804, 10.5609 ], [ 25.5891, 9.68674, -0.194023 ], [ 25.134, 9.88368, 1.491 ], [ 24.7389, 8.43405, -0.89636 ], [ 18.5056, 0.438212, 0.221488 ], [ 18.3471, 1.99822, 0.882301 ], [ 18.8123, 1.15444, -1.34026 ], [ 8.61184, 24.5535, 19.8959 ], [ 8.468, 22.9861, 19.1508 ], [ 10.4431, 25.1246, 19.7456 ], [ 22.9837, 16.7902, 10.6572 ], [ 23.1634, 15.0297, 9.96145 ], [ 21.3431, 16.6154, 11.0957 ], [ 17.4679, 19.9439, 0.921686 ], [ 18.7202, 19.1891, -0.222864 ], [ 18.0795, 21.5181, 0.777053 ], [ 10.5728, 25.749, 24.9225 ], [ 10.2637, 24.7508, 26.2754 ], [ 11.1998, 24.4078, 23.9065 ], [ 12.5512, 8.21172, 9.1048 ], [ 11.9008, 8.94495, 10.5144 ], [ 11.5059, 6.53336, 9.43381 ], [ 13.529, 5.19256, 23.7169 ], [ 12.758, 3.58702, 23.5543 ], [ 14.0755, 4.75445, 25.3291 ], [ 10.0524, 11.3358, 13.3153 ], [ 9.69688, 12.3585, 12.0046 ], [ 8.99309, 9.94195, 13.4024 ], [ 18.0754, 4.35028, 20.6977 ], [ 16.5482, 4.84342, 21.4993 ], [ 19.0116, 5.48503, 19.5479 ], [ 17.6317, 8.19395, 7.39252 ], [ 18.432, 7.01419, 8.34219 ], [ 15.3582, 7.99257, 8.4678 ], [ 12.8693, 23.1385, 14.3839 ], [ 13.1513, 22.9363, 12.6965 ], [ 11.0819, 24.3319, 13.8854 ], [ 19.4313, 8.47391, 24.9085 ], [ 20.381, 8.80878, 23.5873 ], [ 19.5281, 9.96528, 25.7142 ], [ 18.6323, 10.8858, 19.6277 ], [ 17.0632, 10.0146, 17.9407 ], [ 19.6992, 12.0012, 18.9992 ], [ 0.6054, 8.78548, 5.43887 ], [ 1.8999, 7.90446, 6.1438 ], [ -0.169087, 9.87744, 6.48137 ], [ 9.04017, 16.1672, 4.03717 ], [ 8.56801, 14.4049, 3.13838 ], [ 7.42259, 17.0186, 4.43879 ], [ 17.3509, 16.6993, 15.4774 ], [ 16.7932, 16.0095, 13.9299 ], [ 18.3621, 15.5936, 16.218 ], [ 6.50367, 14.4617, 23.9703 ], [ 7.06252, 14.6415, 22.3763 ], [ 6.52798, 12.7707, 23.933 ], [ 15.0401, 0.699579, 4.68966 ], [ 15.2415, 2.2915, 5.00918 ], [ 15.8111, 0.619153, 3.18633 ], [ 3.31742, 18.9274, 1.19104 ], [ 3.2097, 19.7594, -0.293216 ], [ 4.33978, 17.7057, 0.65319 ], [ 13.6802, 17.4324, 20.0411 ], [ 13.1016, 15.294, 20.5571 ], [ 14.126, 16.9403, 18.4404 ], [ 24.7251, 12.4192, 15.1849 ], [ 23.9509, 13.0609, 16.558 ], [ 23.662, 11.3208, 14.069 ], [ 20.861, 9.93513, 12.479 ], [ 21.5055, 8.12302, 12.3046 ], [ 19.5912, 10.1259, 13.6579 ], [ 3.58671, 15.9593, 15.1336 ], [ 2.02033, 15.1895, 15.3147 ], [ 4.99289, 16.1863, 16.4731 ], [ 0.430219, 21.6347, 15.0643 ], [ 1.94895, 21.5234, 15.6578 ], [ 0.487676, 20.4185, 13.5453 ], [ 19.0847, 19.0333, 21.1489 ], [ 17.4245, 18.8426, 20.4076 ], [ 20.0941, 20.5197, 21.0922 ], [ 8.4477, 14.8316, 17.9173 ], [ 8.9542, 16.737, 17.6181 ], [ 8.99544, 13.8198, 16.5729 ], [ 1.66676, 19.7258, 6.76106 ], [ 0.332299, 19.332, 7.66081 ], [ 1.4896, 19.5426, 5.10396 ], [ 13.9403, 0.586311, 18.6536 ], [ 14.5797, -0.848317, 17.2373 ], [ 15.2582, 1.19886, 19.4848 ], [ 6.27643, 3.42216, 24.3838 ], [ 5.17966, 4.28568, 25.4506 ], [ 8.08707, 2.23205, 24.4756 ], [ 2.01231, 4.80997, 9.31507 ], [ 2.27808, 2.93039, 9.04038 ], [ 4.01796, 5.54563, 9.30976 ], [ 18.9287, 13.2422, 2.37901 ], [ 20.1427, 14.7524, 2.33624 ], [ 17.2755, 13.5194, 2.76813 ], [ 12.1881, 20.8752, 23.2559 ], [ 12.3045, 19.5294, 22.1344 ], [ 13.0251, 20.6177, 24.7638 ], [ 12.7457, 5.53663, 16.0449 ], [ 12.3846, 6.15301, 17.7517 ], [ 13.5378, 3.95223, 15.8601 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6348800238557276288179079143856269537607558469223291345492173603919616328569392542122546557565851050182318338208711984508800765127054205670862876925020434
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.0533774, 0.0284166, -0.0435747 ], [ 0.0496843, -0.0206639, 0.0299269 ], [ 0.0130008, -0.00874508, 0.0121537 ], [ -0.069955, 0.0112148, -0.0619804 ], [ 0.00759159, -0.0703143, 0.017547 ], [ 0.0639705, 0.0605843, 0.0440465 ], [ -0.00998308, 0.0014668, 0.00420309 ], [ 0.0335005, 0.0208223, 0.0199903 ], [ -0.0186737, -0.0208751, -0.0297077 ], [ 0.0118466, -0.0319436, -0.0638332 ], [ -0.0573593, 0.0336956, 0.0295678 ], [ 0.0451577, 0.00408329, 0.0394229 ], [ 0.0498708, 0.00596612, 0.0271643 ], [ 0.00894942, -0.00352493, 0.0174412 ], [ -0.0609908, -0.010076, -0.0417724 ], [ -0.110319, -0.0278453, 0.0339695 ], [ 0.0936612, -0.0544409, -0.00062541 ], [ 0.0182346, 0.0852002, -0.0345175 ], [ -0.061183, 0.050329, -0.020918 ], [ 0.0074837, -0.0246442, 0.00623742 ], [ 0.0579892, -0.0254635, 0.0139417 ], [ 0.0625058, -0.0794685, 0.0511197 ], [ -0.0454684, 0.108581, -0.058889 ], [ -0.0175579, -0.0306729, 0.00482721 ], [ 0.094745, -0.0456525, 0.0533219 ], [ -0.0285393, 0.0131666, -0.0110077 ], [ -0.0575429, 0.026311, -0.0332969 ], [ -0.107313, 0.00284676, 0.062963 ], [ 0.0420917, 0.0239836, 0.0170552 ], [ 0.0584207, -0.0258571, -0.0757959 ], [ -0.0483246, -0.010168, 0.0272232 ], [ 0.0060855, -0.00848003, 0.00246816 ], [ 0.0386064, 0.0110731, -0.0283666 ], [ -0.0305069, -0.0143056, -0.0736848 ], [ 0.00971047, 0.0358847, 0.0656057 ], [ 0.0164496, -0.0198826, -0.00212936 ], [ 0.1389, -0.120078, -0.0150443 ], [ -0.123413, 0.0712228, 0.0265532 ], [ -0.0245458, 0.0451228, -0.00741742 ], [ -0.0104028, -0.0176062, 0.00379721 ], [ -0.00123076, 0.0124837, 0.0136323 ], [ 0.0142243, 0.0138519, -0.018449 ], [ -0.0636888, -0.0569814, 0.0411543 ], [ 0.0682008, -0.0222356, -0.0198136 ], [ -0.0012856, 0.0778864, -0.0173331 ], [ 0.0600766, 0.0136981, 0.00963157 ], [ -0.0913423, 0.0159887, -0.0100071 ], [ 0.0270805, -0.0378881, -0.00091603 ], [ 0.064588, 0.010057, -0.025671 ], [ -0.00664446, -0.0140173, -0.00094016 ], [ -0.0538462, 0.0125446, 0.0316617 ], [ -0.0424853, 0.0281399, -0.0866828 ], [ 0.026987, -0.0395759, 0.0185964 ], [ 0.00427066, 0.0154172, 0.0800001 ], [ 0.0437606, -0.0729122, -0.0236064 ], [ -0.00024587, 0.00658841, 0.00076893 ], [ -0.0395722, 0.0669626, 0.0213937 ], [ -0.121514, 0.177999, 0.0590474 ], [ 0.0970187, -0.0100421, -0.0164581 ], [ 0.0167654, -0.165147, -0.0441156 ], [ -0.0153358, 0.097578, -0.0184773 ], [ 0.015575, -0.0887465, 0.0190257 ], [ -0.00079331, -0.0111558, 0.00011202 ], [ 0.0464784, -0.0653746, -0.0273088 ], [ -0.0537851, 0.0835122, 0.0386764 ], [ 0.00548982, -0.0188246, -0.0160907 ], [ -0.0182427, 0.0102836, -0.0954926 ], [ -0.0317078, -0.0779945, 0.0789716 ], [ 0.0490411, 0.0634635, 0.013503 ], [ 0.0676019, 0.0326786, -0.00717326 ], [ -0.0226753, -0.0356552, 0.0755604 ], [ -0.0535487, 0.0019509, -0.0658216 ], [ 0.06561, -0.0108348, -0.154435 ], [ -0.0337654, 0.0546339, 0.0929553 ], [ -0.0313806, -0.044589, 0.0625598 ], [ -0.0380752, -0.0185815, 0.0504331 ], [ 0.0167705, -0.00422084, -0.0221722 ], [ 0.0235541, 0.0154106, -0.0214939 ], [ -0.197578, -0.0820461, -0.0301563 ], [ 0.117585, 0.04305, 0.0984404 ], [ 0.0843147, 0.04046, -0.0698755 ], [ -0.0986805, 0.132037, -0.036984 ], [ 0.0559832, -0.137504, 0.00220898 ], [ 0.0498456, 0.00542645, 0.0240185 ], [ -0.0199264, 0.0651909, 0.00272613 ], [ 0.054543, -0.0163328, -0.00223771 ], [ -0.0306154, -0.0487517, 0.00066688 ], [ -0.05671, -0.0247664, 0.0561718 ], [ -0.0286748, 0.0145975, -0.0170464 ], [ 0.0769539, 0.0155111, -0.035753 ], [ 0.0646044, 0.0774495, -0.00132382 ], [ -0.00664827, -0.00911626, 0.0378733 ], [ -0.0535663, -0.0737865, -0.0342011 ], [ 0.00258538, -0.0588752, -0.00359658 ], [ -0.0104174, 0.067529, 0.0620757 ], [ 0.0118467, -0.00605556, -0.0615836 ], [ 0.0365041, 0.0609292, 0.0187705 ], [ 0.0044707, -0.0400583, -0.0230021 ], [ -0.0400758, -0.0200424, -0.00135448 ], [ 0.063077, -0.0329063, -0.034388 ], [ 0.0117247, 0.0316203, 0.00468861 ], [ -0.0715052, 0.00869073, 0.0261968 ], [ 0.00003596, -0.078765, -0.00557261 ], [ -0.022251, -0.0102381, 0.00272069 ], [ 0.0145718, 0.087589, 0.00436477 ], [ 0.0115898, 0.0470869, -0.0406429 ], [ -0.0240615, -0.0285935, 0.069542 ], [ 0.00437651, -0.0115163, -0.0330239 ], [ -0.0136293, -0.0847369, -0.0347706 ], [ -0.00664151, 0.0504553, 0.0579384 ], [ 0.0374803, 0.0283122, -0.0262194 ], [ -0.00506423, -0.00254195, -0.0275026 ], [ -0.022338, -0.0175284, -0.0232601 ], [ 0.0258799, 0.0203058, 0.049728 ], [ 0.049846, -0.0183253, 0.0618998 ], [ -0.0262463, 0.0442076, -0.05901 ], [ -0.0256961, -0.0217336, -0.00156492 ], [ 0.0379336, -0.0248891, -0.0229973 ], [ -0.00804508, 0.027809, 0.0000601 ], [ -0.0301918, -0.00495092, 0.0270376 ], [ -0.117374, 0.0297936, 0.00443592 ], [ 0.0398984, -0.0438368, 0.0388105 ], [ 0.0657895, 0.0141735, -0.0373026 ], [ -0.104072, 0.0609427, 0.0165126 ], [ 0.0335773, -0.0202586, -0.0616551 ], [ 0.0647048, -0.0351636, 0.0423504 ], [ -0.0513066, -0.0814226, 0.0482325 ], [ 0.0526259, 0.0107672, -0.098816 ], [ -0.00666879, 0.0737222, 0.0512591 ], [ -0.126917, -0.118397, -0.00719354 ], [ 0.072486, 0.049339, 0.0502314 ], [ 0.0639329, 0.065895, -0.0507096 ], [ -0.00668698, -0.0234598, -0.0947723 ], [ 0.0405553, -0.0212565, 0.034268 ], [ -0.0317325, 0.0470939, 0.0585308 ], [ -0.040045, -0.0461277, -0.0282472 ], [ 0.0138391, 0.0687752, 0.0379031 ], [ 0.0224782, -0.020222, -0.00833728 ], [ -0.0618272, 0.0761027, -0.0217599 ], [ 0.00001856, -0.0120021, -0.0185578 ], [ 0.0614511, -0.064115, 0.0391531 ], [ -0.0225067, 0.0658764, 0.059786 ], [ 0.0284303, 0.032456, -0.0774025 ], [ -0.00591604, -0.0881674, 0.017736 ], [ -0.0453592, -0.118396, 0.0394632 ], [ 0.00833225, 0.128142, 0.0374394 ], [ 0.0343932, -0.0191547, -0.0742817 ], [ -0.045489, 0.0237501, 0.0743076 ], [ -0.0151722, 0.0552593, -0.060549 ], [ 0.0617675, -0.0819632, -0.0155325 ], [ -0.0394438, -0.107209, 0.062846 ], [ 0.0267121, 0.0958482, -0.00566437 ], [ 0.019801, 0.0019319, -0.060391 ], [ 0.045492, -0.0492375, -0.0785644 ], [ -0.0510689, 0.0213642, 0.052416 ], [ 0.00537882, 0.0270906, 0.0278523 ], [ 0.0582443, -0.032661, -0.0374853 ], [ -0.0236951, 0.0293731, 0.00322683 ], [ -0.0332717, -0.00377212, 0.0272525 ], [ 0.0832239, 0.0481131, 0.00257562 ], [ -0.0248545, -0.02573, 0.0249306 ], [ -0.0593961, -0.0268843, -0.0299427 ], [ -0.118059, -0.0218273, -0.0996015 ], [ 0.125863, -0.0118162, 0.0551437 ], [ -0.00926199, 0.0321004, 0.0460819 ], [ 0.00581677, -0.0348553, 0.01875 ], [ 0.00900539, 0.0220015, 0.00172334 ], [ -0.0125243, 0.0129847, -0.0213132 ], [ -0.000585, 0.073019, 0.0243184 ], [ -0.00766361, -0.0608244, 0.00158345 ], [ 0.0100941, -0.00820932, -0.0244106 ], [ 0.107506, 0.047441, 0.0416896 ], [ -0.0985517, -0.0319611, 0.0523002 ], [ -0.0139307, -0.0150549, -0.0925325 ], [ -0.055296, -0.0901927, -0.105949 ], [ -0.0300035, 0.0619573, 0.0596573 ], [ 0.0821512, 0.031015, 0.0455306 ], [ 0.077474, -0.0398035, -0.0636479 ], [ -0.00581162, -0.00484426, 0.0435377 ], [ -0.0657989, 0.0415563, 0.0233947 ], [ 0.0925361, -0.0166628, 0.00010947 ], [ -0.00336642, 0.0371256, 0.00092528 ], [ -0.0907981, -0.0218862, -0.00188498 ], [ 0.111951, 0.00911017, -0.0164459 ], [ -0.0529803, -0.0391986, 0.00286667 ], [ -0.0540682, 0.0280869, 0.0146816 ], [ -0.0369591, 0.0577448, 0.00122811 ], [ 0.0117353, -0.0295773, -0.0202105 ], [ 0.0259877, -0.0177663, 0.0255377 ], [ -0.00654516, 0.0391385, -0.00872669 ], [ 0.00382774, -0.0196578, -0.0115018 ], [ 0.00207986, -0.0183565, 0.0207465 ] ]
null
[]
null
null
null
-1,102.85326
null
0.077189
0.223463
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:48:50
9846827162469761447430505268744522121959446471592040851254618776801867318045783591089225243553190131559303241313721260088480427199436638359990211117043212
PO_9846827162469761447430505
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
5559590749474770738090085883345742730211761477022507587216754636096959178817766295784288211978476736929702182997000035675140400842529013245159060402364279
CO_5559590749474770738090085
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 25.27748, 0, 0 ], [ -0.000001, 25.27748, 0 ], [ -0.000001, -0.000001, 25.27748 ] ]
[ [ 10.1785, 23.6027, 14.5729 ], [ 7.70662, 23.584, 13.3982 ], [ 11.1468, 24.4632, 13.2688 ], [ 24.584, 6.36912, 6.88189 ], [ 23.6812, 5.06763, 6.10398 ], [ 0.625659, 6.67408, 5.7978 ], [ 19.0936, 18.9379, 21.8921 ], [ 17.4644, 18.1181, 20.9611 ], [ 18.2574, 19.8956, 23.1264 ], [ 1.36249, 19.4373, 24.3866 ], [ 0.041173, 17.9954, 23.6353 ], [ 1.83891, 20.3522, 22.8585 ], [ 19.3765, 7.38001, 6.45439 ], [ 20.0103, 5.88766, 5.83103 ], [ 20.7377, 8.5275, 6.53366 ], [ 23.6566, 22.4555, 2.96847 ], [ 24.2043, 21.6292, 1.49184 ], [ 21.9395, 22.6317, 2.7701 ], [ 0.045796, 23.2427, 14.1606 ], [ 2.30555, 21.1754, 8.39329 ], [ 23.6607, 21.9761, 13.9087 ], [ 20.8865, 7.20891, 0.9446 ], [ 21.8567, 8.70155, 1.07551 ], [ 19.3512, 7.52478, 1.77146 ], [ 23.9834, 7.66407, 12.3699 ], [ 24.4743, 5.84945, 12.1329 ], [ 0.04806, 8.39667, 13.3551 ], [ 12.5203, 2.20524, 3.93206 ], [ 12.8649, 2.2551, 5.74733 ], [ 13.8984, 1.51449, 3.21573 ], [ 2.52423, 16.758, 18.4659 ], [ 4.3418, 16.6957, 18.2231 ], [ 2.6293, 18.3319, 19.3043 ], [ 6.9518, 5.50233, 10.1885 ], [ 8.61385, 4.67039, 9.82371 ], [ 7.15205, 5.99577, 12.2552 ], [ 7.37942, 19.3828, 5.94829 ], [ 8.01844, 21.0716, 6.05353 ], [ 7.7977, 18.4849, 7.83483 ], [ 2.52231, 8.74056, 16.085 ], [ 1.3613, 7.84124, 17.0395 ], [ 3.94011, 6.95042, 15.2568 ], [ 12.2446, 22.2102, 6.39134 ], [ 12.7784, 21.3557, 5.02069 ], [ 11.3605, 23.6125, 5.72449 ], [ 16.4273, 4.55803, 15.1597 ], [ 17.8419, 3.39053, 15.1332 ], [ 16.8807, 6.05955, 13.8804 ], [ 21.3779, 14.5555, 17.9925 ], [ 19.8441, 14.2863, 17.3223 ], [ 22.3949, 13.2067, 17.5267 ], [ 20.3126, 23.1777, 18.6313 ], [ 19.1276, 21.9629, 19.3326 ], [ 19.7123, 24.8178, 18.1247 ], [ 4.28696, 2.03671, 1.60859 ], [ 2.48309, 2.44747, 1.37836 ], [ 4.03153, 0.642964, 2.55538 ], [ 1.60939, 11.1144, 21.2475 ], [ 2.95518, 12.5139, 21.6386 ], [ 0.985381, 10.9159, 22.872 ], [ 8.99782, 15.7516, 18.2502 ], [ 8.05162, 14.129, 18.5965 ], [ 8.22351, 17.0525, 19.2307 ], [ 5.27991, 11.1655, 7.89942 ], [ 5.64946, 9.51287, 8.3962 ], [ 6.73384, 11.7455, 7.13536 ], [ 11.3, 5.44348, 0.071468 ], [ 12.0974, 4.57727, 1.26679 ], [ 9.68432, 5.29065, 25.8934 ], [ 0.25102, 1.9185, 18.8058 ], [ 25.8349, 2.92836, 20.2297 ], [ 23.9998, 1.3593, 19.1841 ], [ 14.1821, 21.8036, 19.891 ], [ 12.8524, 20.9028, 19.0748 ], [ 14.9511, 22.3546, 18.2954 ], [ 4.36949, 3.12449, 15.3529 ], [ 2.72431, 2.71131, 14.5724 ], [ 4.09427, 2.58535, 16.9568 ], [ 23.7788, 12.1159, 1.52554 ], [ 23.5166, 12.4219, -0.150647 ], [ 24.9763, 13.4203, 2.08724 ], [ 17.2792, 13.4616, 12.6531 ], [ 16.5498, 13.445, 14.2831 ], [ 16.2103, 14.4646, 11.5869 ], [ 15.0045, 0.090948, 11.3642 ], [ 16.002, 0.685993, 12.9199 ], [ 16.098, -1.12124, 10.5031 ], [ 3.2565, 7.32143, 2.1184 ], [ 4.93065, 6.4721, 2.07939 ], [ 3.60679, 8.88227, 2.82905 ], [ 16.6545, 14.2763, 24.1098 ], [ 15.0622, 14.0404, 25.0105 ], [ 16.4141, 13.9418, 22.3275 ], [ 13.891, 6.89338, 19.335 ], [ 12.0164, 6.13025, 19.4653 ], [ 14.9832, 5.95618, 17.5585 ], [ 15.755, 12.6222, 18.2275 ], [ 13.9649, 12.7155, 17.7607 ], [ 21.3498, 5.23744, 20.3564 ], [ 5.5139, 20.9027, 15.5753 ], [ 4.60886, 21.6134, 17.0992 ], [ 4.21751, 20.9368, 14.3574 ], [ 7.12516, 11.8569, 3.32059 ], [ 7.03443, 13.4517, 2.49156 ], [ 8.56295, 10.9222, 2.89662 ], [ 18.9454, 15.4915, 3.65088 ], [ 20.6013, 13.746, 3.51621 ], [ 18.3799, 15.3899, 1.87959 ], [ 0.174337, 13.3485, 6.54896 ], [ -0.997868, 14.0761, 8.14193 ], [ 1.74321, 13.9481, 6.88514 ], [ 8.36565, 16.149, 9.3136 ], [ 7.2105, 14.9241, 8.78015 ], [ 8.62829, 15.6297, 11.3828 ], [ 17.8768, 8.28231, 11.342 ], [ 18.0581, 7.90867, 9.63666 ], [ 18.9541, 9.62572, 11.5128 ], [ 0.484703, 19.9802, 9.52232 ], [ 1.556, 18.6656, 10.2834 ], [ 22.7247, 19.0897, 10.8319 ], [ 16.0983, 17.275, 16.5547 ], [ 15.8168, 18.4002, 14.9297 ], [ 14.0571, 17.0726, 16.8343 ], [ 14.3575, 16.4516, 9.24606 ], [ 15.2944, 16.9407, 7.8231 ], [ 12.8514, 15.6657, 8.48312 ], [ 9.64774, 1.98945, 18.5686 ], [ 8.37041, 2.70087, 17.4574 ], [ 10.1176, 0.578219, 17.5495 ], [ 4.41549, 15.7379, 12.6894 ], [ 5.06037, 16.1981, 14.5609 ], [ 3.67088, 14.0619, 12.7357 ], [ 18.21, 0.902419, 1.83115 ], [ 19.8218, 0.616325, 2.72922 ], [ 18.7089, 1.26398, 25.4811 ], [ 7.02296, 24.897, 22.6453 ], [ 6.81775, 1.22801, 21.7731 ], [ 7.92247, -1.27557, 21.3716 ], [ 8.93856, 19.4365, 22.4947 ], [ 7.79809, 20.4854, 23.3973 ], [ 8.68951, 17.855, 23.6662 ], [ 12.6113, 4.46587, 9.40879 ], [ 13.0118, 6.16192, 9.30792 ], [ 13.9375, 3.55752, 10.024 ], [ 0.387246, 4.59922, 24.6192 ], [ 24.1729, 4.99211, 0.185615 ], [ 1.47014, 6.14779, 25.1371 ], [ 18.9688, 3.2951, 21.4131 ], [ 17.1336, 3.71452, 20.745 ], [ 21.047, 3.97012, 24.3577 ], [ 10.9903, 18.3887, 14.8862 ], [ 11.0031, 19.5158, 13.3468 ], [ 9.53116, 18.9428, 15.7511 ], [ 6.45163, -0.27431, 10.4743 ], [ 6.54014, 1.49713, 10.849 ], [ 5.72286, 24.8396, 8.81823 ], [ 12.8599, 18.2902, 1.2637 ], [ 13.0186, 17.73, -0.151496 ], [ 14.2705, 17.5939, 2.10189 ], [ 21.585, 2.76715, 14.0142 ], [ 20.8654, 4.42244, 13.676 ], [ 23.03, 3.20221, 15.0118 ], [ 21.7103, 1.93804, 7.41261 ], [ 22.2693, 0.298044, 7.91388 ], [ 22.3218, 2.99085, 8.72034 ], [ 6.49967, 17.0227, 1.22479 ], [ 9.08655, 19.0491, 5.67041 ], [ 4.95589, 18.0458, 1.27155 ], [ 12.826, 10.0163, 3.8177 ], [ 14.5943, 9.97476, 4.31143 ], [ 12.4891, 7.47772, 4.01516 ], [ 9.18509, 8.18399, 15.1248 ], [ 10.8212, 8.67891, 15.6032 ], [ 8.05027, 8.70084, 16.8065 ], [ 20.7359, 20.4875, 6.53531 ], [ 21.9073, 19.0375, 5.85146 ], [ 21.7172, 21.7459, 6.35543 ], [ 3.81851, 23.7345, 5.94202 ], [ 4.94035, 23.6861, 4.95364 ], [ 2.5475, 22.1033, 5.85899 ], [ 21.4111, 18.5718, 12.1599 ], [ 21.6348, 17.1665, 13.4276 ], [ 19.7224, 18.5029, 11.5494 ], [ 23.0459, 16.0006, 22.9382 ], [ 21.5579, 16.0304, 23.9678 ], [ 22.5397, 15.6658, 21.3288 ], [ 2.73004, 22.1059, 19.72 ], [ 1.28272, 22.8296, 18.8858 ], [ 3.3506, 23.4419, 20.8533 ], [ 7.33535, 9.86299, 19.759 ], [ 6.68405, 9.30405, 21.1758 ], [ 11.2964, 8.47907, 20.757 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4850987823778092411270829846210215584366836923746319065073062715038695287502171039924648911106769662929581833895136497047805069554869865138813641857564650
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.0809725, 0.010052, -0.0509482 ], [ 0.0911668, 0.00034851, 0.0428264 ], [ -0.00589618, -0.00386206, 0.00605471 ], [ -0.0225459, 0.00935497, 0.0363286 ], [ -0.00762307, -0.0231873, -0.0136153 ], [ 0.0410317, 0.0117779, -0.0292875 ], [ -0.0643067, -0.0387673, -0.0522517 ], [ 0.0659546, 0.0314068, 0.0303287 ], [ -0.0106338, 0.0154737, 0.018467 ], [ -0.049355, -0.0377315, -0.0291693 ], [ 0.0419727, 0.0486489, 0.0257687 ], [ -0.00327395, -0.00703889, 0.011621 ], [ -0.0406107, 0.0338677, 0.00945136 ], [ 0.0153821, -0.0381256, -0.0138913 ], [ 0.0198307, 0.00611324, 0.00058416 ], [ 0.0369442, 0.0132567, 0.0225708 ], [ 0.0183881, -0.0163143, -0.0257631 ], [ -0.0441438, 0.00120039, -0.00801575 ], [ -0.0688127, -0.0568583, -0.00933977 ], [ -0.0840753, -0.0493198, 0.0655922 ], [ 0.0760222, 0.0630148, 0.0171122 ], [ 0.0109635, -0.0262233, -0.0119382 ], [ 0.013282, 0.0168829, 0.00249306 ], [ -0.0216427, 0.00224283, 0.0093353 ], [ -0.00118648, -0.0381886, -0.00304152 ], [ -0.00574352, 0.0433763, -0.00020795 ], [ 0.00769405, -0.00019558, 0.00418586 ], [ -0.0593726, 0.0262271, 0.0540775 ], [ -0.00252646, 0.00770376, -0.0141472 ], [ 0.0665504, -0.0334703, -0.0339298 ], [ 0.0272903, -0.00947601, -0.00325084 ], [ -0.00828226, -0.0148293, -0.00531688 ], [ -0.0192092, 0.0210873, 0.0107515 ], [ 0.0322857, 0.00238581, 0.0828808 ], [ -0.023979, 0.0210841, 0.00918965 ], [ 0.00015103, -0.0181611, -0.0900796 ], [ 0.00490066, -0.00304258, 0.0504713 ], [ -0.0243502, 0.0406942, 0.0148109 ], [ -0.0255081, -0.00691988, 0.00017234 ], [ 0.0840367, -0.0554506, -0.0714248 ], [ -0.020428, -0.0204348, 0.0269883 ], [ -0.0652754, 0.0720692, 0.0434125 ], [ -0.0304623, 0.0178185, 0.0632831 ], [ 0.0296594, -0.036832, -0.0654466 ], [ -0.00103139, 0.0192961, -0.00680352 ], [ 0.00580587, 0.0467398, -0.03281 ], [ -0.00105032, 0.0109152, 0.00766957 ], [ -0.00973179, -0.0427587, 0.0331885 ], [ 0.0590792, 0.0427679, 0.0289939 ], [ -0.0829443, -0.0149195, -0.0243211 ], [ 0.0212622, -0.0274153, -0.00658485 ], [ 0.0167998, -0.00221281, -0.00703719 ], [ 0.00116932, 0.016243, -0.00099887 ], [ -0.0120153, -0.0136135, 0.00999565 ], [ -0.0198929, 0.0532949, -0.0291071 ], [ 0.019618, 0.0109572, -0.0110551 ], [ 0.00180794, -0.0581043, 0.0368357 ], [ 0.0579762, 0.051707, -0.00805024 ], [ -0.0427792, -0.0433618, -0.0243349 ], [ -0.0163592, -0.0101893, 0.0334263 ], [ -0.0260977, -0.0475297, 0.00074614 ], [ 0.0221011, 0.0322646, -0.00023403 ], [ 0.0003436, 0.00364693, 0.0159652 ], [ -0.042053, 0.0175631, 0.0253777 ], [ 0.00468642, -0.0294827, 0.0130766 ], [ 0.0328674, 0.00648461, -0.0336768 ], [ 0.00853016, 0.057144, -0.0785407 ], [ 0.0531886, -0.0530536, 0.061812 ], [ -0.0660201, -0.00451347, 0.0105679 ], [ 0.0768724, 0.0322662, -0.0301989 ], [ 0.0136277, 0.0195995, 0.0240312 ], [ -0.0961932, -0.046968, 0.0124469 ], [ 0.0113918, 0.00976109, -0.0324096 ], [ -0.0170386, -0.0103471, 0.0114199 ], [ 0.00274612, 0.00092516, 0.0227115 ], [ -0.0148509, 0.0227947, -0.0723663 ], [ 0.0242924, -0.00143477, 0.00580026 ], [ -0.00908145, -0.0207089, 0.0615992 ], [ 0.0167414, -0.00235962, 0.0595752 ], [ -0.0095501, 0.0206937, -0.0586932 ], [ -0.0131967, -0.0176047, -0.00306654 ], [ 0.0236222, 0.00499996, -0.0242693 ], [ -0.00934648, -0.0007001, 0.0274803 ], [ -0.00581609, -0.00127156, -0.00005272 ], [ 0.0393871, 0.00694753, 0.0346104 ], [ -0.0291033, -0.0182296, -0.0457463 ], [ -0.0102921, 0.0125061, 0.00861291 ], [ 0.0274837, -0.0405325, -0.00658165 ], [ -0.0316096, 0.00756172, 0.00097004 ], [ 0.00876384, 0.0440067, 0.0140307 ], [ -0.0128587, 0.00364734, 0.018197 ], [ 0.0129052, -0.00699169, -0.0190905 ], [ -0.00612677, -0.00662418, -0.00459488 ], [ -0.0429033, -0.0441393, -0.0229124 ], [ 0.0684737, -0.00261763, -0.0185524 ], [ -0.0433036, 0.0282377, 0.045585 ], [ -0.0136518, -0.00081306, 0.00036028 ], [ 0.0173679, -0.00171356, 0.00802504 ], [ -0.056515, -0.0398989, 0.0239302 ], [ 0.00326434, 0.00915371, 0.0294496 ], [ 0.0161484, -0.0123705, -0.0230263 ], [ -0.0213018, 0.00178855, -0.0137815 ], [ -0.0246678, -0.0126405, 0.0197348 ], [ 0.00276517, 0.02529, -0.01728 ], [ 0.0248798, -0.00150363, -0.0119252 ], [ 0.0714064, -0.0779717, -0.0177751 ], [ -0.0705052, 0.0783477, 0.00278192 ], [ 0.00510124, -0.00063273, 0.0127989 ], [ -0.12073, 0.0173533, 0.0570072 ], [ 0.0568178, -0.0351353, -0.0741307 ], [ 0.0638118, 0.0175415, 0.0159296 ], [ 0.0400471, 0.00652578, 0.0807913 ], [ -0.0247139, -0.0222722, -0.00648918 ], [ -0.0150081, 0.0337246, -0.0848155 ], [ -0.0354893, -0.0382556, 0.0297101 ], [ 0.00183119, -0.0198044, -0.0391558 ], [ 0.0268037, 0.0444881, 0.0197939 ], [ 0.0873752, 0.0250365, -0.0495501 ], [ -0.00562301, 0.0112432, -0.00018865 ], [ -0.00406519, -0.00489873, 0.0149959 ], [ -0.0917257, 0.0449875, -0.0519078 ], [ 0.0146861, -0.0355247, 0.0555251 ], [ 0.07785, 0.00173435, -0.00637101 ], [ -0.0319442, -0.0129992, 0.00212176 ], [ 0.0178211, 0.00649717, -0.0194283 ], [ 0.0159192, 0.00755829, 0.0154978 ], [ -0.0179151, 0.0199727, -0.00590487 ], [ 0.0103145, 0.00275552, 0.00721481 ], [ 0.00900149, -0.0167347, -0.0088084 ], [ 0.018335, 0.0114336, 0.0609244 ], [ -0.0305771, -0.0192736, -0.0716142 ], [ 0.00802837, 0.00841161, 0.00888687 ], [ 0.0138953, -0.0159358, 0.0594162 ], [ -0.0258152, 0.00819576, -0.00920772 ], [ 0.00827341, 0.00982462, -0.0500115 ], [ -0.0158882, 0.0127282, -0.00877151 ], [ 0.00541382, -0.00915486, 0.0141852 ], [ 0.0111803, -0.00719073, -0.00338622 ], [ 0.00113997, -0.0509641, 0.0202457 ], [ -0.00660138, 0.00927115, 0.00442386 ], [ -0.0024908, 0.0407158, -0.0231794 ], [ -0.0622241, -0.00685566, -0.029456 ], [ 0.0129943, 0.0365475, 0.00179184 ], [ 0.0457436, -0.0311703, 0.0261733 ], [ 0.042562, 0.0274008, -0.0135817 ], [ -0.0309753, 0.004162, 0.0148052 ], [ -0.0187312, -0.0374866, -0.0102076 ], [ 0.0182462, 0.0376693, -0.0272175 ], [ 0.0534982, 0.00368766, 0.0248577 ], [ -0.0202564, 0.00902329, -0.0216291 ], [ 0.0170109, 0.0133613, -0.060154 ], [ 0.00289368, -0.0175765, 0.0409808 ], [ -0.0143005, 0.00585113, 0.00704375 ], [ 0.00882436, -0.00731914, 0.00492147 ], [ -0.00463289, 0.00658833, -0.00039005 ], [ -0.00725014, 0.00128721, 0.00540344 ], [ -0.0234486, 0.0949867, 0.248064 ], [ 0.0143149, -0.0860359, -0.253067 ], [ 0.0134302, -0.002852, 0.0129491 ], [ -0.0137531, 0.0162268, -0.00543807 ], [ 0.00819735, -0.00428512, -0.0030936 ], [ 0.00428971, -0.0102879, 0.00576788 ], [ -0.00732007, -0.00820601, -0.0119257 ], [ 0.00233578, -0.00163909, 0.00138821 ], [ 0.00378141, 0.00790429, 0.0158307 ], [ -0.00633258, 0.00293364, 0.00724107 ], [ 0.0514847, -0.0489364, -0.0516003 ], [ 0.015217, -0.0156734, -0.00666161 ], [ -0.00317569, -0.116711, 0.0167445 ], [ -0.00704038, 0.00403827, -0.00215762 ], [ 0.012707, 0.114944, -0.013305 ], [ -0.0660484, 0.00853208, 0.046727 ], [ 0.019822, 0.0049171, 0.00505114 ], [ 0.0397827, -0.0146018, -0.0476746 ], [ -0.0610979, -0.184263, 0.0103768 ], [ -0.0469905, 0.0462208, 0.0187874 ], [ 0.100142, 0.129592, -0.0163102 ], [ -0.29124, -0.0455098, 0.226564 ], [ 0.23137, -0.0278349, -0.218482 ], [ 0.055099, 0.0711647, -0.0238995 ], [ 0.0133581, -0.0120624, 0.0131663 ], [ 0.00790636, 0.0186516, -0.0156521 ], [ -0.01507, -0.0002932, -0.0120926 ], [ 0.0298483, -0.0030533, 0.0720898 ], [ -0.00319486, 0.00774405, -0.0075021 ], [ -0.0217651, -0.00892007, -0.0645393 ], [ 0.00452295, 0.0164113, 0.0183432 ], [ -0.00349155, 0.00010375, -0.00751881 ], [ -0.00051427, -0.0128734, -0.0106439 ], [ 0.0917254, 0.0294565, -0.0933531 ], [ -0.0485974, -0.041067, 0.096438 ], [ -0.0130003, 0.0159601, -0.0230804 ] ]
null
[]
null
null
null
-1,101.96814
null
0.055263
0.371784
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:44:47
9482525178051371030073772920700516461887932122530829139496140932183512596062611924065428965086845918934785948072388215208650984791582815465300977066010752
PO_9482525178051371030073772
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
5590580211375148822113200112539232474947549787822518441726121491396832585916030268760857833644974576726814671112289274199748441270563813737608059856278783
CO_5590580211375148822113200
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.63419, 0, 0 ], [ -0.000001, 24.63419, 0 ], [ -0.000001, -0.000001, 24.63419 ] ]
[ [ 4.29634, 12.5428, 3.84927 ], [ 5.41754, 12.8532, 2.44938 ], [ 2.65347, 12.8658, 3.16387 ], [ 23.2995, 22.9016, 15.1202 ], [ 24.0147, 23.324, 13.6576 ], [ 22.8388, -0.265662, 15.889 ], [ 8.93616, 16.5219, 14.6716 ], [ 10.3217, 15.6374, 15.7856 ], [ 7.6634, 17.1376, 15.7498 ], [ 19.752, 5.12305, 8.86841 ], [ 19.719, 3.22847, 8.54327 ], [ 19.2517, 5.29685, 10.5425 ], [ 11.4954, 20.3644, 20.6076 ], [ 11.7705, 18.808, 19.7814 ], [ 10.2959, 20.6691, 21.8321 ], [ 3.07265, 3.60941, 18.1586 ], [ 3.75233, 3.84548, 16.565 ], [ 3.41465, 2.11003, 19.0787 ], [ 8.89387, 3.99843, 23.2209 ], [ 8.9289, 4.01303, 21.0401 ], [ 9.64804, 2.65909, 23.9529 ], [ 3.60265, 13.3646, 16.6199 ], [ 3.9674, 12.9334, 14.9613 ], [ 3.66934, 11.8407, 17.392 ], [ 8.27192, 18.5548, 24.113 ], [ 6.45147, 18.3715, 24.7792 ], [ 8.72367, 16.8599, 23.9057 ], [ 22.3107, 16.4517, 8.21972 ], [ 24.0654, 16.6602, 7.93847 ], [ 22.2555, 14.8279, 8.72121 ], [ 15.7827, 16.6128, 10.0933 ], [ 17.2202, 17.001, 11.5528 ], [ 14.1268, 17.4358, 10.4444 ], [ 3.47595, 17.1761, 12.6478 ], [ 2.00721, 16.1611, 12.7708 ], [ 3.65, 17.0996, 10.7273 ], [ 20.4177, 23.6668, 4.011 ], [ 21.619, 0.259206, 3.83021 ], [ 21.4456, 23.0444, 5.4778 ], [ 24.2764, 13.6849, 1.55609 ], [ 22.5436, 13.6813, 1.88086 ], [ 24.2915, 12.4538, 0.179565 ], [ 8.86155, 2.24744, 17.6942 ], [ 7.76903, 0.938049, 17.9377 ], [ 9.94476, 1.54749, 16.4898 ], [ 15.5113, 7.0865, 5.73244 ], [ 16.9111, 6.40689, 6.70408 ], [ 14.9555, 8.73422, 6.15069 ], [ 23.9671, 2.52575, 1.74605 ], [ 23.5928, 3.37353, 0.224694 ], [ 24.5277, 3.84318, 2.76149 ], [ 13.4486, 2.10472, 0.534398 ], [ 12.6964, 0.585761, 1.45248 ], [ 14.3268, 1.19512, 23.5278 ], [ 1.85836, 23.8769, 9.58702 ], [ 3.19271, 23.0636, 10.3309 ], [ 1.5302, 0.93786, 9.95221 ], [ 11.0594, 9.35392, 23.4657 ], [ 10.698, 7.55246, 24.3006 ], [ 12.5365, 9.04715, 24.2767 ], [ 23.2198, 10.1898, 21.7477 ], [ 0.029121, 9.26997, 21.0662 ], [ 21.6236, 9.43303, 20.9905 ], [ 15.7438, 14.1875, 22.814 ], [ 16.9764, 15.3806, 22.29 ], [ 16.889, 13.4559, 24.0751 ], [ 21.8556, 9.91989, 13.7338 ], [ 22.321, 8.33645, 14.3905 ], [ 22.0164, 11.0139, 15.1826 ], [ 20.0253, 2.23723, 19.1513 ], [ 19.5679, 3.98205, 19.1164 ], [ 18.6623, 1.58883, 20.043 ], [ 11.3166, 19.4003, 10.7 ], [ 10.195, 18.4685, 11.7907 ], [ 12.1376, 20.9181, 11.3177 ], [ 5.92538, 6.97962, 5.47111 ], [ 4.66584, 8.78002, 5.47731 ], [ 7.57998, 6.9971, 6.07487 ], [ 8.61684, 13.5715, 9.79117 ], [ 8.79741, 14.1718, 11.3525 ], [ 10.3416, 13.86, 9.10457 ], [ 3.64848, 6.70839, 24.5118 ], [ 3.97232, 7.13862, 1.53044 ], [ 5.25205, 5.93033, 24.4895 ], [ 23.8641, 7.80294, 4.7912 ], [ 23.1089, 8.79585, 5.98957 ], [ 0.025253, 8.90207, 3.72904 ], [ 12.4717, 22.4557, 15.5619 ], [ 12.3983, 22.3123, 17.3393 ], [ 14.2154, 22.1315, 15.4827 ], [ 5.02945, 24.1291, 20.1503 ], [ 4.3124, 24.6093, 21.7848 ], [ 4.13952, 22.6819, 19.5446 ], [ 3.26226, 17.2546, 7.59037 ], [ 3.45825, 16.0077, 6.34796 ], [ 4.48701, 18.498, 7.08507 ], [ 9.80168, 9.26644, 17.8606 ], [ 8.6818, 7.94689, 17.7415 ], [ 10.5636, 9.52046, 19.3849 ], [ 20.2882, 20.7651, 24.7183 ], [ 20.4818, 22.0829, 1.76407 ], [ 19.6549, 19.2694, 0.77449 ], [ 18.2088, 20.3885, 14.6877 ], [ 18.6401, 19.3963, 16.0214 ], [ 19.7861, 21.0708, 14.2656 ], [ 19.3582, 14.5787, 3.55338 ], [ 17.5859, 15.5204, 3.47307 ], [ 20.0682, 15.4368, 5.0515 ], [ 14.7453, 22.6974, 4.35276 ], [ 14.9259, 22.4449, 6.06852 ], [ 16.4032, 23.4936, 3.82911 ], [ 16.8347, 10.7121, 16.5217 ], [ 15.4424, 9.65005, 16.029 ], [ 17.8138, 9.87968, 15.1434 ], [ 4.60033, 11.1131, 11.9999 ], [ 5.64336, 12.0579, 10.9787 ], [ 5.58814, 9.45811, 11.8515 ], [ 9.33215, 13.6587, 1.55421 ], [ 10.6777, 14.6127, 2.33161 ], [ 10.2251, 12.3953, 0.106517 ], [ 15.9797, 24.015, 10.3532 ], [ 16.2166, 22.3255, 10.9104 ], [ 15.962, 0.530292, 11.8999 ], [ 18.8185, 17.4527, 19.5497 ], [ 19.8448, 16.4096, 18.6754 ], [ 19.5683, 19.1291, 20.3561 ], [ 23.0142, 13.6395, 17.5993 ], [ 23.0313, 12.871, 19.1788 ], [ 0.120226, 13.4156, 17.2361 ], [ 11.7231, 14.6158, 19.2565 ], [ 11.0758, 12.9245, 19.5118 ], [ 13.3554, 14.237, 19.5758 ], [ 3.53625, 8.88594, 19.3891 ], [ 3.34619, 6.75349, 19.3623 ], [ 4.65576, 9.20273, 20.5949 ], [ 23.2242, 4.54069, 14.6221 ], [ 24.0839, 5.07425, 12.7089 ], [ 24.7383, 4.15941, 15.5799 ], [ 18.9006, 7.3431, 20.371 ], [ 17.8696, 7.37408, 22.169 ], [ 17.7682, 8.12654, 19.4196 ], [ 2.05699, 4.83156, 9.03325 ], [ 0.72705, 5.69388, 8.29875 ], [ 3.38978, 5.20227, 7.67073 ], [ 14.0948, 11.5422, 9.46946 ], [ 15.0565, 13.0358, 9.91989 ], [ 14.1895, 10.8603, 11.0843 ], [ 16.498, 23.5226, 22.1085 ], [ 17.7049, 22.2997, 22.8374 ], [ 15.5072, 22.302, 21.2461 ], [ 15.9574, 6.80396, 0.558164 ], [ 16.5508, 7.67722, 2.71363 ], [ 14.9554, 5.40341, 0.805988 ], [ 13.1825, 6.87647, 13.5506 ], [ 12.6793, 5.33724, 13.0445 ], [ 11.8717, 6.96208, 14.8631 ], [ 2.23662, 19.3096, 18.4362 ], [ 2.90789, 17.891, 17.6001 ], [ 0.631765, 20.0955, 17.8966 ], [ 17.7333, 3.33937, 13.7986 ], [ 16.2619, 4.38004, 14.444 ], [ 19.2236, 3.43543, 15.0924 ], [ 6.87361, 21.4226, 8.56259 ], [ 7.24024, 22.429, 7.11668 ], [ 8.62937, 21.4199, 9.0538 ], [ 21.5407, 21.6199, 8.9058 ], [ 23.3642, 21.6657, 8.66532 ], [ 21.7328, 19.8741, 9.23669 ], [ 8.43611, 23.7605, 3.83853 ], [ 9.50031, 22.7861, 2.73943 ], [ 6.89346, 23.821, 2.8399 ], [ 10.7753, 2.47721, 10.9764 ], [ 10.7283, 3.18846, 9.40989 ], [ 11.768, 1.07967, 10.9895 ], [ 14.2648, 16.8879, 2.85824 ], [ 14.8552, 19.0612, 2.88786 ], [ 13.9011, 16.6816, 1.14578 ], [ 23.91, 11.2332, 8.90547 ], [ 22.5631, 10.907, 10.5194 ], [ 1.15654, 10.8593, 9.17727 ], [ 2.3397, 18.3155, 24.358 ], [ 2.01924, 17.74, 22.6949 ], [ 1.27516, 16.6849, 0.725917 ], [ 10.786, 4.16053, 5.81027 ], [ 12.4709, 4.24271, 6.09232 ], [ 10.4319, 2.67852, 4.99429 ], [ 3.159, 23.1582, 0.741724 ], [ 2.31437, 21.4319, 0.582884 ], [ 2.00153, 24.4284, 1.39233 ], [ 5.77118, 4.75239, 13.2204 ], [ 4.37883, 4.89438, 11.6826 ], [ 7.51091, 4.04567, 12.0608 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4773978802623417152083977066156176097709930579358260997743010695975204257229282249683079732229857655892357833910821744918232559236798268204033395698346392
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.00170038, -0.00407922, 0.00214391 ], [ 0.0105092, -0.00072593, 0.00660524 ], [ -0.0104652, 0.00114016, -0.00044031 ], [ -0.0234648, -0.0739839, 0.0541916 ], [ 0.0395563, 0.0188873, -0.0810428 ], [ -0.0193315, 0.0524309, 0.0293771 ], [ 0.0662495, -0.0366496, 0.012406 ], [ -0.0501676, 0.0318195, -0.0273341 ], [ -0.0132666, 0.00182505, 0.0112326 ], [ 0.0119313, -0.046311, -0.0518933 ], [ -0.00095795, 0.0469814, 0.0125752 ], [ -0.0132222, -0.0030248, 0.0386733 ], [ 0.0655712, 0.0418928, -0.042886 ], [ -0.0209892, -0.0193339, 0.0122205 ], [ -0.0380478, -0.022601, 0.0252003 ], [ -0.0487723, 0.0504377, 0.0290537 ], [ 0.0352031, -0.0118047, -0.0328588 ], [ 0.0193281, -0.0230054, -0.00814473 ], [ -0.0492917, 0.0855018, -0.11852 ], [ 0.00603152, -0.0207156, 0.101244 ], [ 0.0401149, -0.0581189, 0.0140297 ], [ -0.0182719, 0.0698552, 0.00987848 ], [ 0.0127416, -0.00457142, -0.0441172 ], [ 0.00540676, -0.0655965, 0.0395245 ], [ -0.0661165, 0.0251761, 0.0248914 ], [ 0.0467857, 0.0108484, -0.0210905 ], [ 0.012081, -0.0297629, -0.00107298 ], [ -0.00997514, 0.066324, -0.0218224 ], [ 0.0194363, 0.00858415, -0.00592899 ], [ -0.0055559, -0.0770511, 0.0245986 ], [ 0.0529549, 0.00922632, 0.0552943 ], [ -0.0738064, -0.00700618, -0.0591248 ], [ 0.0228241, -0.0013131, 0.00523272 ], [ 0.00537437, 0.00074663, -0.0413445 ], [ -0.0117936, -0.00661495, 0.0117077 ], [ 0.00492584, 0.00654681, 0.0384569 ], [ 0.00224214, -0.039619, 0.0450095 ], [ 0.0316869, 0.0680324, -0.04168 ], [ -0.0392153, -0.0248355, -0.00256192 ], [ 0.0343804, -0.0152428, -0.0245998 ], [ -0.0408331, 0.0123104, 0.0198218 ], [ 0.0062853, 0.0049434, -0.00149485 ], [ 0.0254645, 0.050562, 0.00441222 ], [ -0.0470177, -0.041151, 0.0206992 ], [ 0.0257315, -0.00468619, -0.0207121 ], [ 0.00698747, -0.0209943, -0.0270121 ], [ 0.0002913, 0.0161603, 0.00828266 ], [ 0.00357947, 0.0134453, 0.0232313 ], [ -0.00705174, -0.0290584, -0.00058342 ], [ -0.00606396, 0.00315831, -0.0196729 ], [ 0.0117824, 0.0276852, 0.0255524 ], [ 0.00855387, -0.0758814, -0.0406084 ], [ 0.0269147, 0.0398033, -0.0194287 ], [ -0.0265659, 0.0287714, 0.0667697 ], [ -0.0555234, -0.0171392, -0.0393563 ], [ 0.0452426, -0.0088847, 0.024395 ], [ 0.0129651, 0.0241341, 0.0101273 ], [ -0.0609447, -0.0655335, 0.00965891 ], [ -0.0315544, 0.0437514, -0.0416593 ], [ 0.0953552, 0.0211447, 0.0223125 ], [ -0.0216025, -0.00825007, -0.0146133 ], [ -0.00572106, 0.00400537, 0.00203928 ], [ 0.0304779, 0.00493671, 0.0179902 ], [ 0.0226791, -0.0146819, 0.0289763 ], [ 0.00254188, 0.0223376, -0.0264802 ], [ -0.0229739, -0.00912496, -0.00424642 ], [ -0.0149936, 0.0164162, -0.00639625 ], [ 0.00789556, -0.0283166, 0.00408989 ], [ 0.00216757, 0.0143948, 0.00138348 ], [ 0.0252061, 0.00915548, -0.0219115 ], [ 0.00746911, 0.0160902, 0.00439307 ], [ -0.0268476, -0.0275342, 0.0203211 ], [ 0.0189937, 0.00522987, -0.0293023 ], [ 0.0014439, 0.0136288, 0.0213812 ], [ -0.0176071, -0.0179254, 0.0165201 ], [ -0.114236, 0.0531212, -0.0176987 ], [ 0.0821946, -0.0683978, 0.00443158 ], [ 0.0284996, 0.0204472, 0.0115588 ], [ 0.0266543, -0.020654, -0.0922503 ], [ 0.00211557, 0.0359051, 0.0913477 ], [ -0.0290111, -0.0137242, 0.00324487 ], [ -0.00726386, -0.00516853, -0.022631 ], [ -0.0140968, 0.0266875, 0.0566025 ], [ 0.0255769, -0.0253494, -0.0311476 ], [ 0.00298795, -0.0691124, -0.00876475 ], [ -0.024338, 0.033926, 0.0428697 ], [ 0.0241233, 0.0351687, -0.0356517 ], [ -0.00376051, 0.0112462, -0.00849682 ], [ -0.0253706, -0.00255251, 0.0271389 ], [ 0.0308889, -0.0043639, -0.0203199 ], [ -0.00309261, 0.0163541, 0.00944386 ], [ 0.00778855, -0.0189904, -0.0034017 ], [ -0.00607022, -0.0143473, 0.00257678 ], [ -0.00697304, 0.0177002, -0.00028576 ], [ 0.00576784, -0.0282689, -0.0157539 ], [ 0.0038553, 0.00922662, 0.00845902 ], [ 0.0159228, 0.0371642, -0.0674421 ], [ -0.030467, -0.0336679, 0.0121155 ], [ 0.0141985, -0.0149348, 0.057107 ], [ 0.00618916, 0.0569528, 0.0256748 ], [ -0.00568906, -0.0409447, -0.0467211 ], [ -0.00639847, -0.0253167, 0.0129547 ], [ -0.0323659, 0.0205603, -0.0415968 ], [ 0.00385709, -0.0400628, 0.0531991 ], [ 0.0256666, 0.0213149, -0.0131247 ], [ -0.0498576, 0.0467849, 0.0150114 ], [ 0.046369, -0.033221, -0.0019248 ], [ -0.00132496, -0.0123137, -0.0138909 ], [ 0.0315891, 0.016573, -0.0589124 ], [ 0.00393023, -0.00524515, 0.0452534 ], [ -0.0359702, -0.0158902, 0.0129515 ], [ 0.00823766, -0.0373567, -0.0385145 ], [ -0.0242387, 0.00839138, 0.0152783 ], [ 0.013527, 0.0275473, 0.0210287 ], [ 0.00007963, -0.0812519, 0.0117607 ], [ 0.0284176, 0.039638, -0.0317707 ], [ -0.0314818, 0.0356452, 0.0148585 ], [ 0.0335759, -0.0465381, -0.0620505 ], [ -0.00284806, -0.00458809, -0.00019121 ], [ -0.0351454, 0.0442881, 0.0656088 ], [ -0.0171985, 0.0364059, 0.0234209 ], [ 0.00867518, -0.0062866, 0.00964436 ], [ 0.0123942, -0.0313161, -0.0335131 ], [ -0.0451905, 0.104892, 0.0700984 ], [ 0.0625523, -0.0349819, -0.030955 ], [ -0.0102534, -0.071733, -0.034197 ], [ -0.0186594, 0.0108996, -0.0245898 ], [ -0.0119087, -0.0192477, 0.0420656 ], [ 0.028416, 0.010256, -0.0184841 ], [ -0.0669153, -0.00630139, -0.0144752 ], [ -0.0147276, 0.0158622, -0.00523126 ], [ 0.0791289, -0.00170462, 0.0144918 ], [ -0.0741043, -0.0987418, -0.0705487 ], [ 0.00850801, 0.0757955, -0.00277677 ], [ 0.0620105, 0.0146171, 0.072905 ], [ 0.0448759, 0.0273822, -0.0917277 ], [ -0.0399213, -0.0278249, 0.087006 ], [ -0.00574242, 0.00058164, 0.00601982 ], [ 0.0204985, -0.0406324, 0.12596 ], [ 0.0377819, -0.011206, -0.0511225 ], [ -0.0625871, 0.053741, -0.0669384 ], [ 0.0620752, -0.00828262, -0.0207862 ], [ -0.0410967, 0.021896, -0.0135333 ], [ -0.0181191, -0.0111429, 0.0305293 ], [ 0.0115005, 0.0185716, -0.0135353 ], [ -0.00006077, 0.0161528, -0.0215284 ], [ -0.0118563, -0.0347723, 0.0297694 ], [ 0.0137303, -0.0177181, 0.00115948 ], [ 0.00736899, 0.0209129, 0.0125633 ], [ -0.0237807, -0.00126235, -0.0131716 ], [ 0.0579947, 0.096069, 0.0528949 ], [ -0.0367146, -0.0534853, -0.0759527 ], [ -0.0242527, -0.0442844, 0.0175976 ], [ -0.00072923, 0.0584125, 0.0530645 ], [ -0.0148352, -0.0796952, -0.0488627 ], [ 0.014022, 0.0232073, -0.00313264 ], [ -0.0161111, 0.0409903, 0.0315312 ], [ -0.010874, -0.0128856, -0.0235998 ], [ 0.0279616, -0.0263059, -0.010831 ], [ 0.00855551, 0.0257857, 0.0434477 ], [ 0.0397277, -0.0193121, -0.00859535 ], [ -0.0502434, -0.0052501, -0.0371423 ], [ 0.0119581, 0.00879246, -0.00017616 ], [ -0.0172561, 0.00979966, -0.0225839 ], [ -0.00267584, -0.0215356, 0.0188003 ], [ 0.0301926, 0.00633229, -0.00898457 ], [ 0.00332669, 0.0325254, 0.00332931 ], [ -0.0311873, -0.0337317, 0.00530639 ], [ -0.00513346, 0.00284648, -0.0149915 ], [ 0.00298047, -0.00701701, 0.00632405 ], [ -0.00180058, 0.00150923, 0.00586206 ], [ -0.0381825, 0.0343293, 0.0664104 ], [ 0.00099076, 0.0198431, -0.0635499 ], [ 0.0351799, -0.0515234, -0.00435664 ], [ 0.0404246, 0.103129, 0.0319637 ], [ -0.0332728, -0.0917538, 0.00651164 ], [ -0.00394311, -0.00649152, -0.0357272 ], [ -0.0210631, -0.0124395, 0.0418424 ], [ 0.0778032, 0.00199042, -0.04839 ], [ -0.0563913, 0.00862662, 0.0170309 ], [ -0.0456308, -0.0823238, 0.0603546 ], [ 0.00131217, 0.00762921, -0.0247787 ], [ 0.0409544, 0.0684518, -0.0359941 ], [ -0.0573207, 0.0407472, 0.0264743 ], [ 0.0689079, 0.00887499, 0.00153722 ], [ -0.0134921, -0.0474053, -0.0269642 ], [ -0.0097124, -0.013656, 0.0011206 ], [ 0.0147501, 0.0351162, 0.00147748 ], [ -0.00053452, -0.0121315, -0.0056105 ], [ 0.0214231, -0.0213934, -0.116866 ], [ 0.0518764, -0.00488879, 0.0594819 ], [ -0.0778703, 0.0252055, 0.0586869 ] ]
null
[]
null
null
null
-1,103.30277
null
0.05391
0.154231
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:25:21
1387629985835142768970133087322122372581233194223294306000094648566390508540646561805900966701164856242543847816099163379568583071965452478256210817432080
PO_1387629985835142768970133
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
5626657414335498414883493479133830741230707627199872747251957670441228055107744443658408624419532187426535301642557939728842887267819427551308666554629149
CO_5626657414335498414883493
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.18339, 0, 0 ], [ -0.000001, 24.18339, 0 ], [ -0.000001, -0.000001, 24.18339 ] ]
[ [ 17.1908, 23.1763, 1.8927 ], [ 17.7597, 21.5843, 2.03964 ], [ 16.2468, 23.7762, 3.53664 ], [ 15.5161, 7.02465, 8.38639 ], [ 14.6829, 8.79518, 8.62577 ], [ 16.977, 6.91075, 7.44744 ], [ 16.3211, 0.836314, 15.901 ], [ 16.5033, 1.51862, 14.0812 ], [ 17.8968, 0.961546, 17.0198 ], [ 17.3703, 21.7283, 10.3254 ], [ 17.9144, 19.7073, 10.5438 ], [ 18.7635, 22.9135, 10.9375 ], [ 18.053, 12.3393, 12.8149 ], [ 16.7449, 12.1507, 11.321 ], [ 17.2048, 12.7058, 14.5168 ], [ 3.79115, 17.9936, 10.6092 ], [ 2.00927, 18.8357, 10.458 ], [ 4.7051, 19.3419, 9.98221 ], [ 10.2234, 18.2505, 12.1993 ], [ 10.6258, 20.3639, 12.9581 ], [ 8.48066, 17.6642, 13.1698 ], [ 16.6221, 13.493, 18.1505 ], [ 14.8745, 13.9683, 17.7203 ], [ 16.4353, 12.0088, 19.1957 ], [ 20.9335, 2.07658, 23.8255 ], [ 19.6602, 0.864298, 24.8807 ], [ 20.4349, 3.44725, 22.6576 ], [ 9.82746, 11.1392, 12.9709 ], [ 9.19049, 11.2196, 14.9298 ], [ 8.41646, 11.9776, 11.7444 ], [ 23.2716, 20.3656, 9.98372 ], [ 23.2485, 20.7391, 8.07416 ], [ 23.2162, 21.7821, 11.2303 ], [ 12.1314, 20.9554, 20.5379 ], [ 10.6057, 20.9753, 19.9795 ], [ 13.0797, 22.3099, 20.2176 ], [ 20.7333, 24.1348, 18.7628 ], [ 20.8254, 22.8844, 20.1079 ], [ 22.8009, 24.4692, 18.0507 ], [ 20.215, 7.86538, 5.98591 ], [ 21.8666, 7.66823, 4.84989 ], [ 20.7514, 8.11457, 7.70215 ], [ 5.70786, 16.6914, 14.9701 ], [ 4.65669, 17.1254, 13.4395 ], [ 5.7204, 14.9553, 15.1039 ], [ 24.0952, 22.8699, 4.80404 ], [ 23.2964, 24.2549, 5.21372 ], [ 22.7811, 21.956, 3.87383 ], [ 12.3548, 20.5702, 3.59982 ], [ 11.2925, 22.0153, 2.9428 ], [ 13.6941, 21.5556, 4.7337 ], [ 23.803, 7.6363, 15.9796 ], [ 24.3608, 8.57443, 16.9814 ], [ 23.9013, 5.93062, 16.317 ], [ 7.2076, 24.0111, 17.0752 ], [ 6.35981, 22.6662, 18.3347 ], [ 7.90431, 24.9629, 18.1349 ], [ 20.37, 11.1484, 2.06399 ], [ 20.2398, 10.006, 3.60116 ], [ 18.7383, 11.8474, 1.42479 ], [ 9.92764, 0.965467, 10.024 ], [ 9.5355, 2.64556, 10.3353 ], [ 10.2814, 0.187251, 11.4963 ], [ 12.5297, 16.4579, 16.6465 ], [ 11.9901, 17.5464, 17.8745 ], [ 12.1353, 17.0745, 15.2378 ], [ 2.24585, 1.13177, 15.4188 ], [ 3.84797, 0.319626, 15.9403 ], [ 1.65189, 2.284, 16.9233 ], [ 15.9139, 9.28154, 21.446 ], [ 15.683, 10.5152, 22.749 ], [ 14.4413, 8.17865, 21.6851 ], [ 1.51531, 3.22528, 1.24429 ], [ -0.25316, 2.38319, 0.813339 ], [ 3.15739, 2.2488, 0.976693 ], [ 13.9484, 11.8946, 9.57508 ], [ 13.2272, 13.8083, 9.06524 ], [ 12.5929, 11.3816, 10.9228 ], [ 7.34609, 12.1348, 17.7219 ], [ 5.69812, 11.6037, 18.2241 ], [ 8.65929, 12.7813, 18.9185 ], [ 4.67907, 10.8015, 5.23786 ], [ 2.8897, 10.1669, 5.17854 ], [ 5.882, 9.3177, 5.53352 ], [ 12.7846, 17.305, 7.88284 ], [ 12.1309, 18.2808, 6.39831 ], [ 11.6076, 17.6962, 9.46507 ], [ 14.5262, 23.9272, 6.50535 ], [ 15.4725, 23.6176, 7.9652 ], [ 12.7605, 24.1453, 6.8586 ], [ 10.2649, 12.7096, 21.7248 ], [ 8.50834, 13.0866, 22.7738 ], [ 11.2052, 14.1478, 21.9997 ], [ 1.74983, 11.4899, 19.205 ], [ 1.42962, 10.7771, 20.6046 ], [ 0.432638, 12.794, 19.0802 ], [ 13.5317, 8.02953, 3.30892 ], [ 13.8997, 7.27408, 5.10189 ], [ 14.0697, 10.1167, 3.14171 ], [ 11.2133, 6.66716, 22.9959 ], [ 10.7045, 8.62554, 22.9358 ], [ 11.5744, 6.5645, 24.7328 ], [ 0.339595, 3.60297, 19.9073 ], [ -1.04299, 2.92618, 20.5636 ], [ 1.50842, 4.02874, 21.1614 ], [ 0.803777, 7.16483, 4.31135 ], [ 1.54684, 6.09146, 5.85042 ], [ 0.712847, 6.02343, 3.14312 ], [ 20.709, 7.90999, 11.0387 ], [ 19.6271, 8.99975, 11.7771 ], [ 22.2412, 8.12726, 12.2469 ], [ 10.4872, 6.21353, 10.5169 ], [ 9.87968, 7.42095, 11.5882 ], [ 12.1678, 5.90599, 9.9644 ], [ 3.25316, 3.69172, 7.82239 ], [ 3.65955, 2.16017, 8.48906 ], [ 4.95598, 4.70293, 7.4651 ], [ 1.89474, 21.7962, 21.0718 ], [ 0.188528, 20.7189, 20.6738 ], [ 2.54558, 21.2836, 22.4273 ], [ 6.21698, 12.9003, 9.81624 ], [ 5.27446, 14.5201, 10.0877 ], [ 5.13819, 12.2388, 8.50272 ], [ 6.66559, 19.4629, 19.4805 ], [ 4.72022, 19.7987, 19.4917 ], [ 6.36402, 18.6879, 17.6301 ], [ 7.1782, 6.63848, 6.15287 ], [ 7.9784, 5.58779, 5.02087 ], [ 8.24911, 6.6073, 7.7373 ], [ 18.255, 3.32811, 11.8581 ], [ 20.2514, 3.20105, 12.1682 ], [ 17.7666, 4.95789, 10.97 ], [ 19.2965, 5.62653, 20.7314 ], [ 20.0731, 5.52618, 19.1457 ], [ 18.0195, 6.91141, 20.7287 ], [ 16.8843, 18.6423, 20.2906 ], [ 16.5284, 17.4625, 18.978 ], [ 15.6955, 19.6668, 20.3017 ], [ 0.935646, 10.1309, 0.047012 ], [ 1.40094, 9.31175, 1.71674 ], [ -0.979075, 10.2429, 0.368928 ], [ 5.9785, 18.3036, 0.699373 ], [ 6.12667, 18.6259, -1.23732 ], [ 6.42016, 16.5723, 0.844249 ], [ 12.727, 16.9794, 23.9905 ], [ 12.52, 18.1399, 22.5889 ], [ 13.0984, 18.1952, 25.543 ], [ 17.4128, 16.1367, 5.39846 ], [ 15.9982, 16.2835, 6.48895 ], [ 18.6142, 15.5066, 6.63691 ], [ 7.76136, 2.69799, 2.76077 ], [ 8.15882, 3.02671, 0.520454 ], [ 6.55335, 1.27574, 3.31146 ], [ 5.22335, 22.8549, 9.11345 ], [ 5.20807, 22.9255, 7.45204 ], [ 6.89162, 23.1881, 9.41569 ], [ 21.1731, 18.9196, 2.58152 ], [ 20.2139, 18.0079, 3.84153 ], [ 21.1606, 17.8449, 1.42358 ], [ 5.77999, 13.0881, 0.163319 ], [ 5.55648, 12.5793, 1.85994 ], [ 4.48905, 12.9696, -0.518311 ], [ 21.7748, 14.2193, 17.3863 ], [ 20.2834, 13.234, 17.6914 ], [ 21.5877, 15.4384, 15.777 ], [ 19.8517, 16.5069, 9.87165 ], [ 21.1713, 17.4338, 9.74438 ], [ 20.129, 15.215, 11.2698 ], [ 5.17257, 22.5903, 3.6 ], [ 5.70599, 21.3317, 2.46933 ], [ 3.25166, 22.5963, 3.87543 ], [ 23.1811, 1.48872, 11.4171 ], [ 23.8582, 2.58523, 10.1743 ], [ 24.4621, 1.60898, 12.8203 ], [ 19.8812, 2.58135, 5.43768 ], [ 18.5046, 2.01082, 6.03184 ], [ 20.0239, 4.41649, 4.90884 ], [ 11.6143, 22.7362, 14.2337 ], [ 13.2653, 23.6994, 14.1598 ], [ 10.7508, 23.1998, 15.3371 ], [ 15.266, 13.0977, 1.79472 ], [ 16.3703, 14.0109, 2.87373 ], [ 13.7146, 13.9304, 1.38335 ], [ 14.8748, 1.72629, 21.9983 ], [ 16.2845, 2.02647, 21.2345 ], [ 15.2225, 0.59935, 23.5575 ], [ 10.1832, 2.60233, 19.992 ], [ 9.67088, 4.13938, 20.6165 ], [ 12.0531, 2.51835, 20.6962 ], [ 22.0002, 18.9096, 19.9073 ], [ 20.3471, 18.7512, 20.7053 ], [ 22.447, 17.3133, 18.5374 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6586277007587587694277946051281613223638189134882235045552989119302249968442731278081009113468443397129661082553241260246135690942413604386164998151524126
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.0534112, 0.101925, 0.0291995 ], [ 0.0232431, -0.0758968, 0.0130266 ], [ 0.0328888, -0.0238148, -0.0460557 ], [ -0.0805043, 0.0247061, 0.0414842 ], [ 0.0405997, -0.0344878, -0.0151367 ], [ 0.038276, 0.015368, -0.0285699 ], [ 0.00879829, 0.00947676, -0.0120891 ], [ 0.0226776, -0.00427573, 0.053567 ], [ -0.0310606, -0.00497144, -0.0420261 ], [ 0.0450594, -0.0435495, 0.0179713 ], [ -0.0148771, 0.087341, -0.00912528 ], [ -0.0326354, -0.0387869, -0.0127204 ], [ -0.0326839, 0.00259696, -0.00232105 ], [ 0.0195713, 0.0108519, 0.0505119 ], [ 0.0130786, -0.0112138, -0.0470606 ], [ -0.0767039, -0.0152389, 0.00840305 ], [ 0.0331838, -0.0251198, 0.00501612 ], [ 0.0360229, 0.0381034, -0.0168766 ], [ -0.0482736, 0.055755, 0.059624 ], [ -0.00795998, -0.0759226, -0.0242272 ], [ 0.0631436, 0.0199385, -0.0356313 ], [ -0.0170521, -0.00418954, -0.00891579 ], [ 0.0129455, 0.00145132, -0.00003144 ], [ -0.00278963, -0.00500774, 0.00134762 ], [ -0.00610041, -0.0446625, 0.0396663 ], [ 0.0291116, 0.0563114, -0.0429212 ], [ -0.0255366, -0.0126448, 0.020375 ], [ -0.0510656, 0.0183049, 0.0227326 ], [ 0.0125107, 0.00379328, -0.0718023 ], [ 0.0370956, -0.0273161, 0.0448493 ], [ 0.00626713, -0.003065, -0.019349 ], [ 0.0048514, 0.0170533, 0.0570002 ], [ 0.00066441, -0.00738854, -0.0439003 ], [ 0.0886018, -0.0862883, 0.0682352 ], [ -0.134161, 0.0167919, -0.0509563 ], [ 0.0356876, 0.0789974, -0.0207414 ], [ 0.0886263, 0.0198367, -0.0318642 ], [ 0.00679182, 0.0114774, -0.0147932 ], [ -0.097494, -0.0277415, 0.0365774 ], [ 0.0335475, -0.00401342, -0.057954 ], [ -0.0311288, 0.00003241, 0.0483481 ], [ 0.00936438, 0.00032119, 0.0141881 ], [ -0.0106475, 0.0558383, -0.0205021 ], [ 0.0106756, 0.00100818, 0.0139327 ], [ 0.00634934, -0.0483407, 0.0122975 ], [ 0.0360733, -0.113688, -0.0335272 ], [ -0.0529704, 0.11296, 0.0326932 ], [ 0.0174313, -0.00248201, 0.00018684 ], [ 0.0145383, 0.0558626, 0.0165615 ], [ 0.0199802, -0.0368305, 0.0117039 ], [ -0.0381912, -0.0287229, -0.0296231 ], [ -0.144732, -0.177736, -0.265145 ], [ 0.134695, 0.207335, 0.238077 ], [ 0.00917517, -0.0270815, 0.0199389 ], [ -0.123871, -0.167825, -0.084084 ], [ 0.0374279, 0.0384109, -0.0466309 ], [ 0.0924757, 0.128676, 0.125865 ], [ -0.0128587, 0.00012921, 0.00338499 ], [ -0.020982, 0.0307705, -0.0276721 ], [ 0.0281564, -0.0261688, 0.0201272 ], [ -0.0110055, -0.00751557, -0.0841496 ], [ -0.00552564, 0.0389949, 0.0106621 ], [ 0.0179688, -0.0307124, 0.0673541 ], [ 0.0668437, -0.105507, 0.141664 ], [ -0.0143933, 0.0325221, 0.0350706 ], [ -0.0488005, 0.0703329, -0.175702 ], [ -0.0169936, 0.0266158, 0.0454388 ], [ -0.0128412, 0.0179584, -0.00443556 ], [ 0.0274094, -0.0379739, -0.0369598 ], [ -0.0169255, -0.00449021, -0.00451425 ], [ 0.00387756, 0.0025781, 0.00947496 ], [ 0.00571552, 0.00391467, -0.00245684 ], [ 0.00206979, -0.0270821, -0.0157607 ], [ 0.0476395, 0.00971806, 0.00208537 ], [ -0.0576779, 0.0167802, 0.00782614 ], [ -0.0606922, 0.057994, 0.0175314 ], [ 0.029161, -0.0718578, 0.0108731 ], [ 0.028193, 0.0157357, -0.0250161 ], [ 0.0262852, 0.00907927, -0.0289207 ], [ 0.00023654, 0.00308121, 0.0196165 ], [ -0.030697, -0.0172943, 0.0027712 ], [ -0.0169908, -0.0141779, 0.00290132 ], [ 0.0440154, 0.00463072, -0.00058753 ], [ -0.0295964, 0.0188595, -0.00839753 ], [ -0.0344, 0.0151772, 0.0176094 ], [ 0.00525646, -0.0177037, 0.0272246 ], [ 0.0256713, -0.00592144, -0.0367071 ], [ -0.0122091, 0.00976361, -0.0460132 ], [ 0.014538, -0.0163735, 0.0389766 ], [ 0.00079041, 0.00782052, 0.0150501 ], [ -0.0829767, -0.0251603, 0.0288954 ], [ 0.0571653, -0.0179778, -0.0312236 ], [ 0.0282055, 0.0388272, 0.012852 ], [ 0.0193356, 0.0909536, -0.147832 ], [ -0.0270695, -0.0813463, 0.15698 ], [ 0.0158118, -0.0125793, -0.00877022 ], [ 0.0233501, 0.0532585, 0.0358635 ], [ -0.00719216, 0.036039, -0.0546837 ], [ -0.015056, -0.0867328, 0.0154379 ], [ -0.0292923, 0.0848208, -0.0289116 ], [ 0.0133751, -0.0684868, -0.00463678 ], [ 0.0144989, -0.00528732, 0.0322742 ], [ 0.0678514, 0.0388774, -0.0773839 ], [ -0.0726138, -0.0425099, 0.046959 ], [ 0.0105607, 0.00375812, 0.0253248 ], [ 0.0211511, 0.0648852, 0.158922 ], [ -0.0227846, 0.0285547, -0.0474352 ], [ 0.00172182, -0.106473, -0.108582 ], [ 0.102658, -0.0350124, 0.00651687 ], [ -0.054988, 0.053842, 0.0319336 ], [ -0.0407844, -0.0118061, -0.0335836 ], [ -0.0239315, -0.067189, -0.0553058 ], [ 0.00795666, 0.0535159, 0.0411732 ], [ 0.0147585, 0.0187063, 0.0121788 ], [ 0.0263157, 0.093674, -0.0351005 ], [ 0.0177306, -0.0560032, 0.0252248 ], [ -0.0491883, -0.0314521, 0.0061945 ], [ -0.116575, 0.0291575, -0.178739 ], [ 0.0502041, 0.0246591, 0.016389 ], [ 0.0669972, -0.0614573, 0.162557 ], [ -0.0315808, 0.0397833, 0.00776139 ], [ 0.024101, -0.0191404, 0.00157953 ], [ 0.0100671, -0.0151073, -0.0118035 ], [ -0.0804189, -0.0134329, -0.0671455 ], [ 0.0421083, 0.00169931, 0.0217581 ], [ 0.0280472, 0.00469337, 0.0473625 ], [ -0.00227709, 0.0247996, 0.0765078 ], [ 0.0211207, -0.0363147, -0.0437053 ], [ -0.00908605, 0.00409933, -0.0255734 ], [ 0.038672, 0.0186867, -0.00919264 ], [ -0.0691505, 0.00917243, -0.0205344 ], [ 0.0210408, -0.039715, 0.0245387 ], [ 0.00168987, -0.0134834, 0.0143896 ], [ 0.00669423, 0.00445284, -0.022497 ], [ -0.0019128, 0.0105091, 0.00400606 ], [ 0.158813, -0.128934, 0.00304842 ], [ 0.0019869, -0.00676145, -0.00165968 ], [ -0.153809, 0.133541, 0.00281203 ], [ -0.0361049, -0.0167427, 0.0447954 ], [ -0.00146414, 0.0183423, -0.0422157 ], [ 0.0387736, 0.00599021, -0.0101386 ], [ -0.00046114, 0.0350947, -0.0634245 ], [ 0.001005, -0.012577, 0.0566333 ], [ 0.00081797, -0.0132805, 0.00252075 ], [ 0.00828105, 0.0363421, 0.0421496 ], [ 0.00287719, 0.00063628, 0.00968751 ], [ -0.0191574, -0.0320439, -0.0493158 ], [ 0.0240451, -0.0121765, -0.00465191 ], [ -0.0252996, 0.0123291, 0.00776107 ], [ 0.00211761, 0.00221725, -0.00368812 ], [ 0.0125225, 0.00886594, -0.0791971 ], [ -0.0266129, -0.027317, 0.108203 ], [ 0.0233851, 0.0176598, -0.0332668 ], [ -0.0484273, -0.0140442, 0.0903843 ], [ -0.00928986, -0.00339987, -0.115764 ], [ 0.0591501, 0.0169236, 0.0223034 ], [ -0.0110944, 0.11839, 0.147393 ], [ -0.00416464, 0.0091041, 0.0066418 ], [ 0.00888557, -0.127078, -0.156046 ], [ 0.33454, 0.0382272, 0.157385 ], [ -0.00208521, -0.0132838, 0.024307 ], [ -0.33175, -0.0330803, -0.177581 ], [ 0.0215699, 0.056199, -0.0602188 ], [ -0.0121716, 0.011566, -0.0100906 ], [ -0.00644659, -0.0621849, 0.0592777 ], [ -0.120633, -0.118655, 0.0462392 ], [ 0.130279, 0.0915156, -0.00718676 ], [ -0.0145111, 0.024563, -0.0332423 ], [ -0.0486923, 0.0370215, 0.0326949 ], [ 0.00040855, -0.0307433, -0.0154707 ], [ 0.0396594, -0.00551005, -0.0130732 ], [ 0.0132051, -0.00119589, 0.0352014 ], [ 0.00368798, 0.00691294, -0.0150711 ], [ -0.0128551, -0.00788723, -0.0157599 ], [ 0.168824, 0.0766941, -0.0772181 ], [ -0.144301, -0.0361274, 0.0599373 ], [ -0.0229821, -0.0452336, 0.0243495 ], [ 0.233195, -0.095304, -0.273248 ], [ -0.0285922, -0.0268831, 0.0144024 ], [ -0.207255, 0.116107, 0.26966 ], [ -0.00538907, -0.0482278, -0.0140922 ], [ -0.00341008, 0.0234592, 0.0183978 ], [ 0.00582633, 0.0181353, -0.00179588 ], [ -0.116811, -0.0605364, 0.103798 ], [ 0.123152, 0.0271445, -0.0619543 ], [ -0.00162902, 0.0317421, -0.0440918 ], [ 0.0643425, -0.0426932, 0.00793774 ], [ -0.013008, 0.0456054, 0.01517 ], [ -0.0513638, -0.00289306, -0.0197411 ], [ 0.0383381, -0.0503016, -0.0462861 ], [ 0.00071591, -0.0101689, -0.0178546 ], [ -0.0358162, 0.0600465, 0.0747189 ] ]
null
[]
null
null
null
-1,103.06147
null
0.078013
0.37774
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:39:08
10927066623477449858426649393774796779411253191850064548923082163270409174398333660110810345685913108268167412326305812829223611138722815899944657568017047
PO_1092706662347744985842664
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
5737635712708379615377264074243438817597542296301619848911544676957642737691422080540491644844420828383162397945397665613955060889494942819578189273051905
CO_5737635712708379615377264
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 22.62882, 0, 0 ], [ -0.000001, 22.62882, 0 ], [ -0.000001, -0.000001, 22.62882 ] ]
[ [ 11.633, 21.5664, 4.04512 ], [ 12.4749, 21.2144, 2.3642 ], [ 11.421, 0.771046, 4.28563 ], [ 22.3664, 4.24507, 13.8925 ], [ 22.2412, 2.53453, 13.496 ], [ 20.5106, 4.44602, 13.5735 ], [ 14.0078, 21.4069, 16.3613 ], [ 14.4636, 21.4763, 14.4597 ], [ 13.7023, 19.725, 16.7598 ], [ 19.7516, 11.8995, 0.490117 ], [ 18.5295, 10.4281, -0.06943 ], [ 21.402, 11.4101, -0.108302 ], [ 14.9356, 11.1545, 20.814 ], [ 15.0325, 9.3657, 21.0864 ], [ 13.0738, 11.8489, 20.9334 ], [ 2.39865, 14.1533, 4.21941 ], [ 2.16128, 12.3905, 4.37693 ], [ 0.804002, 14.8809, 5.12947 ], [ 18.3663, 15.9194, 19.5672 ], [ 18.863, 15.0836, 21.1193 ], [ 19.2421, 17.246, 19.7591 ], [ 1.94391, 5.77513, 8.62905 ], [ 2.12887, 5.53478, 10.402 ], [ 2.93837, 4.5163, 7.93849 ], [ 6.56176, 9.62724, 8.23171 ], [ 6.3905, 11.112, 8.78863 ], [ 5.54272, 8.87, 9.25072 ], [ 9.33747, 5.99373, 19.4525 ], [ 8.15332, 6.38252, 20.9774 ], [ 9.28124, 7.47314, 18.3281 ], [ 4.5175, 7.33515, 13.6347 ], [ 4.20636, 5.48802, 14.3342 ], [ 2.85482, 8.35815, 14.1308 ], [ 15.1521, 10.9657, 6.77726 ], [ 15.2417, 11.6181, 5.13582 ], [ 14.4966, 12.0121, 7.69798 ], [ 6.89859, 18.73, 0.968444 ], [ 8.02488, 19.9262, 2.00229 ], [ 7.33454, 19.6561, 21.9583 ], [ 20.7193, 20.6082, 0.540436 ], [ 22.3083, 21.0498, 1.0285 ], [ 20.8552, 21.0685, 21.3543 ], [ 9.37082, 1.16481, 17.3832 ], [ 9.34202, 2.91025, 17.9689 ], [ 10.8589, 0.921579, 16.5481 ], [ 21.0674, 0.104566, 11.1995 ], [ 0.087399, 21.9374, 10.3479 ], [ 20.3292, 1.39083, 9.78808 ], [ 1.40776, 10.2695, 20.6505 ], [ 1.07425, 9.62978, 19.1064 ], [ 2.43521, 11.8034, 20.2675 ], [ 16.2505, 2.83683, 18.9835 ], [ 14.649, 1.31216, 19.2612 ], [ 16.068, 3.20066, 16.8 ], [ 7.58496, 6.6543, 4.02252 ], [ 7.11765, 8.08631, 5.38687 ], [ 6.91344, 7.05864, 2.2013 ], [ 5.21662, 2.01552, 14.2606 ], [ 6.31725, 1.40489, 12.9475 ], [ 6.59539, 1.6747, 15.4288 ], [ 14.6609, 18.4668, 11.2577 ], [ 15.0421, 17.415, 12.7723 ], [ 12.5901, 18.352, 11.4275 ], [ 0.554507, 10.3944, 13.8291 ], [ 0.498092, 10.822, 12.0841 ], [ 21.8213, 9.52212, 14.3339 ], [ 1.88579, 21.7779, 16.2606 ], [ 3.13037, 0.322814, 15.3589 ], [ 1.8717, 20.1805, 15.4642 ], [ 6.20681, 3.00172, 6.57217 ], [ 6.94162, 4.22008, 5.28669 ], [ 5.56725, 1.73965, 5.68862 ], [ 16.0483, 2.97913, 14.0775 ], [ 16.3305, 4.7019, 13.713 ], [ 14.6623, 3.19736, 13.038 ], [ 5.59991, 2.87441, 0.20209 ], [ 3.74585, 4.04473, 22.2039 ], [ 6.3014, 1.69368, 21.8136 ], [ 1.19518, 8.476, 3.98294 ], [ 22.1157, 8.38065, 4.30271 ], [ 2.09991, 8.29627, 5.29211 ], [ 9.61784, 18.3571, 7.79592 ], [ 10.3139, 19.4194, 6.49804 ], [ 9.15298, 19.5196, 9.41837 ], [ 18.0479, 7.95824, 13.0372 ], [ 16.4573, 8.99196, 12.9009 ], [ 17.92, 7.72537, 14.9279 ], [ 0.648096, 5.43566, 18.6265 ], [ 0.125188, 4.14257, 19.1732 ], [ 0.80658, 4.92147, 16.9212 ], [ 13.7273, 6.02538, 22.3778 ], [ 12.2211, 6.22097, 21.0559 ], [ 14.8596, 5.00551, 21.3633 ], [ 18.5439, 7.57987, 18.3119 ], [ 20.1714, 7.02053, 17.9836 ], [ 17.7266, 6.10167, 18.3059 ], [ 17.7555, 15.3322, 14.3244 ], [ 18.808, 15.3414, 15.91 ], [ 16.9292, 14.1065, 14.5806 ], [ 6.29368, 20.9087, 19.5374 ], [ 7.47986, 21.7411, 18.6215 ], [ 4.4948, 21.0264, 18.7001 ], [ 6.49577, 8.80222, -0.099608 ], [ 5.22931, 9.10751, 21.4094 ], [ 7.48776, 10.3242, -0.085497 ], [ 6.07398, 15.1135, 8.34563 ], [ 7.77723, 16.0843, 8.21732 ], [ 5.04856, 15.5897, 6.99498 ], [ 14.478, 13.8952, 2.50999 ], [ 15.9011, 14.8244, 2.5229 ], [ 14.8448, 13.4167, 0.844132 ], [ 19.9548, 11.4598, 5.51238 ], [ 18.1461, 10.9704, 5.94595 ], [ 19.9568, 11.3108, 3.63806 ], [ 16.1978, 5.56065, 6.72741 ], [ 15.9994, 7.49496, 6.88776 ], [ 15.223, 4.81928, 5.34482 ], [ 21.3132, 16.9375, 9.96829 ], [ 20.7416, 18.5851, 9.33835 ], [ 20.2643, 16.4201, 10.8567 ], [ 13.3595, 17.1194, 19.8222 ], [ 14.946, 16.6806, 19.7281 ], [ 12.216, 15.3842, 20.282 ], [ 9.58752, 18.5129, 12.7704 ], [ 8.90599, 19.9603, 13.69 ], [ 8.74661, 17.1929, 13.5388 ], [ 2.43209, 14.6376, 16.4508 ], [ 1.44782, 13.5543, 15.5931 ], [ 2.5577, 16.0653, 15.4828 ], [ 3.18473, 17.8323, 12.2069 ], [ 4.65614, 17.119, 11.5649 ], [ 1.67104, 17.5075, 11.1821 ], [ 11.1124, 7.98998, 9.63943 ], [ 9.43123, 8.26353, 9.14184 ], [ 12.3095, 9.1516, 8.612 ], [ 7.63328, 14.3545, 15.6813 ], [ 8.04809, 12.9818, 14.6564 ], [ 6.12785, 14.1358, 16.2152 ], [ 10.1786, 12.4877, 20.1417 ], [ 8.78845, 13.155, 19.0836 ], [ 9.46143, 12.9607, 21.8274 ], [ 4.40117, 14.2371, 21.9106 ], [ 3.63753, 13.9017, 0.811952 ], [ 4.39322, 16.0875, 21.4869 ], [ 8.88654, 9.68466, 14.5476 ], [ 9.95174, 9.68121, 13.0949 ], [ 7.56373, 8.9383, 14.2357 ], [ 0.211155, 3.72698, 1.28942 ], [ -0.126669, 5.16633, 0.544672 ], [ 22.142, 3.79987, 2.94209 ], [ 8.15236, 0.527551, 10.4244 ], [ 7.63636, 1.71342, 8.53272 ], [ 9.73783, 1.0103, 11.002 ], [ 12.7314, 2.87925, 10.3453 ], [ 11.6691, 4.2785, 10.5193 ], [ 13.9612, 3.373, 8.98431 ], [ 14.4594, 21.2921, 0.007791 ], [ 14.1096, 19.6391, 21.7165 ], [ 16.3222, 20.9322, 0.744137 ], [ 1.24819, 11.5004, 9.16831 ], [ -0.096436, 11.1735, 7.87719 ], [ 1.07963, 13.5562, 9.56048 ], [ 20.4779, 3.0377, 6.59281 ], [ 18.8725, 4.10644, 6.56809 ], [ 21.8901, 4.68231, 6.98209 ], [ 9.44556, 14.4892, 2.58491 ], [ 8.42738, 15.6468, 1.50607 ], [ 11.4314, 14.8621, 2.51274 ], [ 12.4549, 3.91911, 3.85232 ], [ 10.9802, 4.93906, 4.16465 ], [ 12.8663, 4.59489, 2.20354 ], [ 11.7889, 13.7686, 8.8954 ], [ 11.8201, 15.6492, 8.89766 ], [ 10.5313, 13.3184, 7.68619 ], [ 16.7043, 20.6231, 6.46469 ], [ 15.2828, 20.9293, 6.07993 ], [ 16.5766, 20.1515, 8.26492 ], [ 3.01759, 21.6716, 2.98699 ], [ 3.98447, 20.4611, 2.29934 ], [ 4.142, 0.035822, 1.75888 ], [ 19.9672, 21.3987, 18.3846 ], [ 21.4946, 21.9588, 17.7722 ], [ 18.2968, 22.0426, 18.0499 ], [ 18.054, 17.0282, 3.07502 ], [ 18.6083, 18.2059, 2.3347 ], [ 17.2201, 17.8491, 4.67342 ], [ 2.81759, 22.1539, 8.61214 ], [ 2.75242, 22.0811, 6.78035 ], [ 4.05832, 21.0242, 9.45758 ], [ 14.6148, 11.2461, 15.3103 ], [ 15.5512, 10.9116, 17.2303 ], [ 13.1692, 11.4127, 15.3181 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
12470001997841861923536147520049192434050832718811218072624286926321554517356350495748541836640114476979305359421018054037926743112466813959207409871545857
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.0122839, -0.00919076, -0.00355175 ], [ -0.00343597, 0.0177514, 0.0234085 ], [ 0.0124056, -0.014766, -0.0131434 ], [ -0.0497184, 0.0365497, 0.00313933 ], [ 0.0166045, -0.0564282, -0.0160777 ], [ 0.0335852, 0.0168386, 0.00472129 ], [ 0.0136708, 0.0389859, -0.0662585 ], [ -0.00905171, -0.0094876, 0.0553631 ], [ -0.00805801, -0.0369598, 0.00773618 ], [ -0.0489903, -0.0508381, -0.0117371 ], [ 0.0465678, 0.0556462, 0.0123319 ], [ 0.00589648, -0.00621235, -0.00897464 ], [ -0.0340004, 0.034611, -0.00899643 ], [ -0.0168076, -0.00636247, 0.00850859 ], [ 0.051837, -0.0417121, -0.0146241 ], [ -0.0481198, 0.0469542, 0.0278913 ], [ -0.00355279, -0.0212979, 0.00377722 ], [ 0.0482076, -0.024041, -0.0355464 ], [ -0.079806, -0.13876, 0.00073074 ], [ -0.00712336, -0.018719, -0.00416399 ], [ 0.0921591, 0.158169, 0.0054034 ], [ -0.0217752, 0.0308694, 0.00228496 ], [ -0.00578521, 0.00221095, 0.0127369 ], [ 0.0300087, -0.0327406, -0.0178467 ], [ 0.095677, -0.102841, -0.129462 ], [ -0.0109299, 0.190118, 0.0421766 ], [ -0.0982798, -0.0884829, 0.0832593 ], [ -0.0169384, 0.0177764, 0.021271 ], [ 0.0282945, -0.00431336, -0.0444159 ], [ -0.00290353, -0.0131146, 0.0112578 ], [ -0.0539649, -0.0354749, 0.0408065 ], [ 0.0167378, 0.0601028, -0.0284886 ], [ 0.0461337, -0.0235918, -0.0217085 ], [ 0.109922, -0.203238, -0.124429 ], [ -0.0170364, 0.0186039, -0.0338506 ], [ -0.107524, 0.180987, 0.152814 ], [ 0.054803, 0.0606283, 0.00880472 ], [ -0.0242394, -0.0391553, -0.0055827 ], [ -0.0272414, -0.0273698, 0.0144052 ], [ -0.0403986, -0.0128378, -0.0424414 ], [ 0.0548803, 0.0164202, 0.0396924 ], [ -0.0231031, -0.00530758, 0.0129542 ], [ -0.0474854, 0.0247227, 0.0162662 ], [ 0.00128949, 0.0024516, 0.00560118 ], [ 0.0585173, -0.0160315, -0.0244742 ], [ 0.0135624, 0.00968322, -0.060423 ], [ -0.0497389, 0.0405555, 0.0186138 ], [ 0.0355272, -0.0481742, 0.036343 ], [ 0.0357536, 0.0484404, 0.048214 ], [ -0.0177164, -0.0323492, -0.0609422 ], [ -0.0147136, -0.00922713, 0.0109764 ], [ -0.0767183, -0.0409317, -0.0473753 ], [ 0.0769343, 0.0665957, -0.0122023 ], [ -0.00313356, -0.0289486, 0.0664476 ], [ -0.0137535, 0.0462882, 0.00675242 ], [ 0.0112909, -0.042394, -0.0523863 ], [ 0.0117289, -0.00081187, 0.0585779 ], [ 0.0141656, 0.00117196, 0.0238128 ], [ -0.00730345, -0.00336665, -0.0516789 ], [ -0.00812982, 0.0111788, 0.0228325 ], [ -0.0810621, -0.0201215, 0.0341975 ], [ 0.0114765, 0.0144754, -0.0256466 ], [ 0.0773518, 0.0124369, -0.00811014 ], [ 0.0656904, 0.0332052, 0.0315199 ], [ -0.00408174, -0.00291913, -0.0340083 ], [ -0.0689456, -0.0359375, 0.00963347 ], [ 0.0175049, 0.023943, 0.0169429 ], [ -0.0168675, -0.0210799, 0.00226505 ], [ 0.0016986, -0.00811951, -0.0171152 ], [ 0.0516677, 0.062836, 0.0548574 ], [ -0.00562852, 0.00527479, 0.00734968 ], [ -0.0423647, -0.0793485, -0.0556364 ], [ 0.0351012, 0.00584658, 0.0299352 ], [ 0.0406868, 0.0372665, 0.00043235 ], [ -0.0660488, -0.0349942, -0.04003 ], [ -0.0917812, 0.105006, 0.0379326 ], [ 0.0820674, -0.0702976, 0.0229348 ], [ 0.0119006, -0.0395187, -0.0614784 ], [ -0.042647, 0.0254309, -0.162881 ], [ -0.0336483, 0.00024807, 0.0203762 ], [ 0.0854106, -0.0249261, 0.144277 ], [ -0.0104176, 0.0384713, 0.0638617 ], [ 0.00248853, 0.00877844, -0.0097527 ], [ 0.0168916, -0.0351329, -0.0637559 ], [ -0.0425954, 0.00444822, 0.0343743 ], [ 0.0294892, -0.0103949, -0.00332772 ], [ 0.0117974, 0.010734, -0.0271766 ], [ 0.110117, 0.259126, -0.0981472 ], [ -0.113749, -0.26983, 0.135463 ], [ 0.00411419, 0.00411988, -0.0363212 ], [ -0.0390786, 0.0202792, -0.0553166 ], [ 0.0345151, -0.00832144, 0.0415599 ], [ 0.00837713, -0.0118194, -0.00258 ], [ 0.00020115, 0.0839641, -0.00585847 ], [ 0.049634, -0.00679008, 0.00293106 ], [ -0.0529297, -0.0783992, 0.0138348 ], [ 0.20118, 0.24852, -0.0164466 ], [ -0.0202881, 0.0114166, -0.0295027 ], [ -0.181036, -0.258503, 0.0415082 ], [ -0.106961, -0.0337269, 0.0122991 ], [ 0.0438254, 0.0348106, -0.0438235 ], [ 0.052027, 0.00066747, 0.0175442 ], [ 0.0468878, -0.00366958, 0.0260165 ], [ -0.0592999, 0.00922748, -0.0361324 ], [ -0.00110909, -0.00402434, 0.00612105 ], [ 0.0513586, 0.00033175, 0.0396225 ], [ -0.0483682, -0.0128039, -0.0108036 ], [ -0.0120408, 0.00480159, -0.0289831 ], [ -0.0657628, -0.0435025, 0.00906613 ], [ 0.0781084, 0.0719112, 0.0299887 ], [ -0.00973893, -0.0326765, -0.0321857 ], [ -0.037015, -0.0230279, -0.00619074 ], [ 0.0482527, 0.0160388, 0.00570141 ], [ 0.00342026, 0.016096, 0.0144792 ], [ 0.00331268, 0.0417744, 0.0139176 ], [ -0.00278869, -0.0559578, -0.0114537 ], [ -0.0100193, 0.0158651, 0.00325047 ], [ 0.25657, 0.147101, -0.233941 ], [ 0.00641824, -0.0164578, 0.00747629 ], [ -0.265858, -0.131314, 0.227022 ], [ -0.176523, -0.0303159, 0.0278646 ], [ 0.125938, -0.0457024, -0.00970145 ], [ 0.0484366, 0.0747049, -0.0260063 ], [ 0.00462284, 0.051897, 0.00099804 ], [ 0.0111029, -0.00883359, -0.0118772 ], [ -0.0194376, -0.0484028, 0.0229725 ], [ 0.0396146, 0.00925554, 0.0773799 ], [ -0.0454697, -0.0551322, -0.041791 ], [ 0.00444879, 0.0423774, -0.0356032 ], [ -0.0338312, 0.0240038, 0.0271468 ], [ 0.0205194, -0.022321, -0.02487 ], [ 0.0127829, -0.00246034, 0.00236944 ], [ 0.0720617, 0.0194664, -0.00705942 ], [ -0.0229451, 0.0143362, -0.0158995 ], [ -0.0430972, -0.0376318, 0.0274503 ], [ 0.146238, 0.0608781, -0.0284763 ], [ 0.00825301, -0.0327495, -0.0138174 ], [ -0.158788, -0.0188631, 0.047361 ], [ -0.0400148, 0.0206599, 0.0249932 ], [ 0.0221485, -0.00531077, -0.010632 ], [ 0.0169782, -0.00225672, -0.0051271 ], [ 0.0318139, 0.0320503, -0.0682132 ], [ -0.0213809, 0.0099058, 0.0481027 ], [ -0.00531021, -0.0435846, 0.0195344 ], [ 0.210994, 0.120378, 0.0583401 ], [ 0.00398699, -0.00950351, -0.0109505 ], [ -0.209496, -0.121627, -0.0531719 ], [ 0.0296892, -0.0957029, 0.0243399 ], [ -0.0251744, 0.100993, -0.0442193 ], [ -0.00485159, -0.00641392, 0.0139631 ], [ -0.0501793, 0.0141422, -0.0496185 ], [ 0.0059526, -0.0235061, 0.0490801 ], [ 0.0362509, 0.0103673, -0.00276354 ], [ 0.0410423, -0.0159157, -0.016543 ], [ -0.015162, 0.0336176, -0.00649407 ], [ -0.0207837, -0.00396773, 0.0214244 ], [ 0.0678995, -0.0475346, 0.00694129 ], [ -0.0001864, 0.0271525, 0.0128615 ], [ -0.0673611, 0.0210264, -0.0279743 ], [ -0.0225378, 0.085886, 0.00412514 ], [ 0.0115786, 0.0094927, 0.0170532 ], [ 0.00541606, -0.0885445, -0.025362 ], [ 0.0376427, 0.0937792, 0.0113564 ], [ 0.0234066, -0.0214428, 0.00111087 ], [ -0.0528066, -0.0740577, -0.0019786 ], [ 0.0427912, 0.00344955, -0.0235967 ], [ 0.0184775, -0.00096261, 0.0235923 ], [ -0.062894, -0.00761959, 0.00039765 ], [ -0.0144082, -0.00040504, 0.0132055 ], [ -0.00550414, 0.00354862, 0.0106247 ], [ 0.0112606, -0.00224004, -0.0175783 ], [ 0.00555487, 0.0208852, 0.0125041 ], [ -0.00304169, -0.026508, -0.00624431 ], [ -0.00634396, 0.00376993, -0.00575528 ], [ 0.281449, -0.0745035, 0.108271 ], [ -0.293034, 0.0675035, -0.0849534 ], [ 0.0022609, 0.0051869, -0.0183184 ], [ -0.00003034, 0.0802191, -0.0119565 ], [ 0.0364879, -0.11069, -0.00987598 ], [ -0.0404607, 0.0335362, 0.0310492 ], [ -0.0463431, -0.0473704, 0.036426 ], [ 0.0288991, 0.0297349, -0.0395711 ], [ 0.0185179, 0.0166747, -0.00921004 ], [ -0.143052, -0.227218, 0.203582 ], [ 0.128712, 0.247287, -0.159321 ], [ 0.0284549, -0.0160767, -0.0423242 ], [ 0.0100713, -0.0121962, 0.0180072 ], [ 0.00588736, -0.0137949, 0.00665784 ], [ -0.0180738, 0.017162, -0.0276453 ], [ 0.438497, -0.062974, 0.0569622 ], [ -0.0590657, 0.0191093, -0.0720815 ], [ -0.386708, 0.0435994, 0.0222094 ] ]
null
[]
null
null
null
-1,102.98517
null
0.082278
0.446643
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:19:51
5076369108850201048255914017868315869080477913456486341458887802064349970876765671541617822998310612835787092389968594487476761864685374658439662232896851
PO_5076369108850201048255914
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
5753113040598103925505768261877030301850331737132700597883267848206955605067834649351957362439541304872681411470616395814969335198110011444928354458182005
CO_5753113040598103925505768
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 25.49673, 0, 0 ], [ -0.000001, 25.49673, 0 ], [ -0.000001, -0.000001, 25.49673 ] ]
[ [ 5.05292, 0.999184, 1.74347 ], [ 3.47909, -0.16313, 2.66722 ], [ 4.18927, 1.57705, 0.288427 ], [ 8.45809, 4.33321, 3.65855 ], [ 7.67574, 3.19054, 2.38713 ], [ 7.67247, 3.71613, 5.34553 ], [ 16.2145, 1.38748, 23.0837 ], [ 14.4317, 0.91123, 22.0221 ], [ 15.5846, 2.5677, 24.4125 ], [ 4.04817, 7.25455, 1.79335 ], [ 5.57759, 4.4829, 2.54102 ], [ 3.03075, 7.32171, 3.04192 ], [ 23.36, 3.29316, 17.1481 ], [ 22.649, 2.94581, 15.327 ], [ 21.8725, 2.96965, 17.9395 ], [ 7.11429, 20.2051, 1.34275 ], [ 6.04285, 19.8015, 2.59226 ], [ 8.27435, 21.4001, 1.78511 ], [ 8.49877, 1.16967, 19.0155 ], [ 8.05654, 2.61201, 20.0374 ], [ 6.08088, 0.066741, 18.6961 ], [ 11.0817, 5.93683, 16.4219 ], [ 10.6045, 7.47717, 16.4817 ], [ 9.7543, 4.85028, 16.4133 ], [ 3.03844, 22.2662, 22.3827 ], [ 4.37368, 22.1624, 23.1637 ], [ 1.78036, 21.1411, 21.9642 ], [ 1.52514, 9.52365, 9.80163 ], [ 2.03436, 11.0987, 8.8945 ], [ 0.879688, 8.39089, 8.41934 ], [ 11.2581, 9.60795, 4.88709 ], [ 11.9755, 8.21991, 4.09528 ], [ 9.48456, 9.08077, 4.86879 ], [ 4.44175, 8.85599, 22.3864 ], [ 2.61385, 9.6577, 21.9645 ], [ 4.33076, 7.36914, 22.3681 ], [ 14.5658, 13.0055, 19.4175 ], [ 14.6217, 11.5435, 20.3109 ], [ 16.2891, 13.4837, 19.2847 ], [ 6.55527, 15.3872, 23.8124 ], [ 6.78703, 15.0926, 21.8509 ], [ 7.47187, 16.8119, 24.047 ], [ 16.3054, 8.19671, 21.6366 ], [ 15.0204, 7.66764, 22.7488 ], [ 15.7711, 8.0847, 20.0033 ], [ 16.4939, 24.6842, 10.8698 ], [ 15.1954, 24.5479, 11.8218 ], [ 16.6964, 26.3438, 10.6468 ], [ 5.71836, 7.924, 13.2197 ], [ 4.76932, 9.05818, 12.2108 ], [ 6.42347, 8.84895, 14.6431 ], [ 23.1973, 17.3081, 16.6613 ], [ 21.654, 14.5633, 16.9954 ], [ 23.1254, 18.1442, 15.0159 ], [ 21.9567, 7.0247, 2.62021 ], [ 21.6341, 8.63667, 2.3607 ], [ 21.6322, 6.12546, 1.06194 ], [ 9.44199, 20.6863, 20.019 ], [ 12.0751, 20.9217, 22.6455 ], [ 9.9449, 21.5285, 18.658 ], [ 14.42, 1.78214, 3.34228 ], [ 13.8414, 0.746406, 2.01772 ], [ 12.9736, 2.75171, 4.15914 ], [ 4.27208, 24.0237, 12.3588 ], [ 3.76329, 23.4036, 13.9174 ], [ 5.99495, 23.8188, 12.2924 ], [ 20.9916, 11.8369, 15.8527 ], [ 21.6026, 10.8835, 17.2078 ], [ 20.961, 10.6724, 14.6232 ], [ 2.46323, 23.2503, 3.55657 ], [ 3.67691, 22.6348, 4.80877 ], [ 0.854613, 23.1908, 4.33799 ], [ 13.7048, 20.3807, 24.7252 ], [ 13.6082, 18.6808, 25.0309 ], [ 14.9677, 21.2313, 25.5329 ], [ 18.6062, 5.10797, 8.79993 ], [ 16.9609, 5.88819, 8.48045 ], [ 19.0756, 5.80125, 10.413 ], [ 4.45647, 21.5714, 17.79 ], [ 4.53565, 21.4398, 19.5999 ], [ 5.65686, 22.9505, 17.566 ], [ 16.4728, 6.53808, 4.37847 ], [ 18.0609, 6.26587, 4.13774 ], [ 15.5829, 6.04063, 3.18886 ], [ 2.45611, 1.69393, 22.098 ], [ 2.23764, -0.57979, 21.9571 ], [ 2.09741, 2.70637, 20.793 ], [ 22.8955, 20.0869, 4.34269 ], [ 23.0389, 20.0381, 2.63659 ], [ 21.2508, 20.2836, 4.51506 ], [ 23.6624, 15.8797, 0.128274 ], [ 24.3658, 15.1678, 1.78989 ], [ 22.7488, 14.5152, -0.604939 ], [ 7.67132, 10.7734, 17.6401 ], [ 7.63363, 12.439, 17.1337 ], [ 7.00679, 10.7024, 19.1468 ], [ 14.948, 15.6879, 23.7701 ], [ 14.8564, 14.5255, 25.1405 ], [ 16.6064, 16.3903, 23.9719 ], [ 13.967, 22.9979, 18.4948 ], [ 14.3376, 23.9493, 20.2928 ], [ 15.4074, 21.8202, 18.5408 ], [ 22.1068, 8.36628, 11.9494 ], [ 22.2595, 6.86329, 10.9725 ], [ 24.0465, 9.02474, 11.5277 ], [ 23.2699, 3.69817, 23.3083 ], [ 25.0711, 2.9518, 23.5055 ], [ 22.1778, 2.26571, 23.3118 ], [ 11.5732, 21.6974, 3.69098 ], [ 11.7204, 20.3388, 4.82947 ], [ 12.3826, 23.2696, 4.65709 ], [ 10.1861, 14.398, 2.29149 ], [ 8.80232, 14.6137, 1.07579 ], [ 10.4627, 12.5876, 2.83474 ], [ 12.0115, 25.0847, 13.4849 ], [ 12.3326, 24.8405, 15.0519 ], [ 12.5089, 26.9214, 13.1758 ], [ 21.4792, 2.55654, 12.3461 ], [ 19.8432, 2.37877, 11.5145 ], [ 23.3265, 1.89216, 10.479 ], [ 10.2895, 1.2004, 24.1473 ], [ 9.99963, 0.288128, 25.8514 ], [ 9.45092, 0.487534, 22.7304 ], [ 2.78882, 12.5419, 1.40114 ], [ 4.07832, 10.5877, 1.20363 ], [ 1.53421, 12.6098, -0.199634 ], [ 5.23168, 20.6557, 6.58629 ], [ 4.00015, 20.092, 7.6176 ], [ 6.72245, 21.0981, 7.60001 ], [ 9.76311, 15.5747, 19.2448 ], [ 10.4684, 15.4682, 20.9072 ], [ 9.48595, 17.5222, 19.1417 ], [ 25.0637, 21.0678, 13.936 ], [ 26.4176, 20.1936, 14.5143 ], [ 24.6076, 21.7272, 15.1549 ], [ 9.20108, 21.2054, 10.4648 ], [ 9.16265, 18.5926, 9.16493 ], [ 10.4468, 22.0754, 10.294 ], [ 17.6006, 23.1913, 5.39282 ], [ 16.6822, 24.6019, 5.91908 ], [ 17.4941, 21.8914, 6.55958 ], [ 3.44373, 3.68492, 16.8074 ], [ 1.9057, 3.21198, 16.0284 ], [ 4.37711, 4.91639, 15.1986 ], [ 20.3939, 25.1915, 21.117 ], [ 19.4758, 24.6336, 20.0096 ], [ 19.359, 25.9195, 22.2262 ], [ 20.3533, 11.2771, 24.9654 ], [ 19.0014, 9.45713, 23.5596 ], [ 18.904, 12.2267, 25.4537 ], [ 2.95523, 13.6993, 7.31341 ], [ 3.99645, 13.5227, -0.027031 ], [ 2.02357, 15.4417, 7.3782 ], [ 26.3309, 18.0681, 8.35905 ], [ 25.2118, 18.3973, 7.24487 ], [ 25.41, 18.2646, 9.82379 ], [ 25.4335, 5.49337, 6.25774 ], [ 25.5614, 3.80742, 6.54411 ], [ 23.7053, 5.89773, 5.57572 ], [ 12.6658, 6.03028, 25.3779 ], [ 10.5078, 8.11011, 25.7287 ], [ 12.2664, 4.48872, 25.5938 ], [ 0.297905, 25.3142, 8.75616 ], [ 1.11293, 24.619, 10.073 ], [ 1.41229, 26.2816, 7.94494 ], [ 14.9081, 16.8048, 6.10949 ], [ 14.0398, 15.6908, 7.29038 ], [ 13.6817, 16.6645, 4.58994 ], [ 8.21886, 12.4274, 9.49928 ], [ 9.08136, 10.9081, 10.4344 ], [ 6.39031, 11.6396, 8.3011 ], [ 22.6356, 8.27052, 19.3411 ], [ 23.2648, 6.9719, 18.4929 ], [ 22.1867, 7.58884, 20.844 ], [ 17.8428, 13.3982, 3.07159 ], [ 18.4305, 11.7957, 3.76395 ], [ 16.6564, 13.8657, 4.49793 ], [ 12.1111, 16.1642, 10.7995 ], [ 13.3526, 16.1831, 11.6 ], [ 11.553, 14.7291, 10.1113 ], [ 18.2683, 20.5391, 17.2239 ], [ 20.1414, 19.3767, 18.6972 ], [ 17.0393, 19.3566, 16.8034 ], [ 15.2446, 8.16028, 12.4453 ], [ 15.0305, 5.94549, 14.1466 ], [ 15.5941, 9.48176, 13.6352 ], [ 15.8671, 13.8417, 13.952 ], [ 14.5138, 13.3235, 15.1182 ], [ 17.7027, 13.598, 14.9199 ], [ 6.59731, 4.29014, 8.1129 ], [ 6.38002, 3.98201, 9.55655 ], [ 8.21328, 5.58087, 7.99442 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3318611229493052857624731645685826754382573978329033952280368160655324239382513672256337684638601323213959079725444606601638441875298375509044696135692240
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.0155295, 0.00754674, 0.0241914 ], [ 0.0359634, 0.0123038, -0.0117459 ], [ -0.00580218, 0.00740321, -0.0253325 ], [ -0.0324263, -0.0237052, 0.0125251 ], [ 0.0226931, -0.00924613, 0.00981602 ], [ 0.0134221, 0.00781842, -0.0358939 ], [ -0.0969833, -0.00125209, -0.0186095 ], [ 0.0764481, 0.0323818, 0.0533925 ], [ 0.0110903, -0.0188987, -0.0253217 ], [ 0.129384, -0.0273096, -0.11606 ], [ -0.0299378, 0.0564418, -0.00622828 ], [ -0.104703, 0.00123503, 0.129466 ], [ 0.0218907, -0.00028313, -0.0845616 ], [ 0.0267244, 0.0126453, 0.0352406 ], [ -0.0479008, -0.0155957, 0.0479188 ], [ 0.00741342, -0.0265239, -0.0962526 ], [ -0.0417185, -0.0124466, 0.0642982 ], [ 0.0332526, 0.0321207, 0.0258531 ], [ -0.0906842, -0.0487684, -0.0112955 ], [ -0.0102053, 0.00077347, -0.00520497 ], [ 0.0974948, 0.0631375, 0.0189635 ], [ 0.103492, -0.114405, -0.00390724 ], [ -0.0532331, 0.148182, 0.00432323 ], [ -0.0492447, -0.035737, 0.00134863 ], [ -0.189461, 0.0843657, -0.117831 ], [ 0.19454, -0.0439882, 0.132576 ], [ -0.0149147, -0.042344, 0.00791526 ], [ -0.0171842, -0.0327262, -0.0187752 ], [ -0.00261235, 0.0233389, -0.0070752 ], [ 0.0182023, 0.0180743, 0.0262471 ], [ -0.041932, 0.0149233, 0.00546338 ], [ 0.0279144, -0.0287175, -0.0166739 ], [ 0.0108251, 0.0115765, 0.00658325 ], [ -0.0428555, 0.378748, -0.0217953 ], [ 0.0760974, -0.0456281, 0.0128718 ], [ -0.0333443, -0.326949, 0.00053591 ], [ -0.00439413, 0.0428306, -0.0443939 ], [ 0.00038144, -0.0493607, 0.0364293 ], [ 0.00678489, 0.00507449, 0.00189604 ], [ -0.0371296, -0.0756629, -0.0740884 ], [ -0.00259224, 0.00744281, 0.0573343 ], [ 0.02853, 0.0692166, 0.0163588 ], [ 0.0416693, 0.018372, 0.0503965 ], [ -0.0220795, -0.0142751, 0.0141009 ], [ -0.0157304, -0.0101267, -0.0530931 ], [ 0.11284, -0.0604719, -0.0844661 ], [ -0.126716, -0.0236875, 0.093682 ], [ 0.0146703, 0.0822054, -0.0180187 ], [ 0.0192044, -0.0193446, 0.0189083 ], [ -0.0160397, 0.00921472, -0.00932517 ], [ -0.00690317, 0.00115191, -0.00687756 ], [ -0.0371104, -0.0575137, 0.0328395 ], [ 0.040928, 0.0579369, -0.0437924 ], [ -0.0136115, -0.018437, 0.00703517 ], [ 0.0106779, -0.108347, 0.0175569 ], [ -0.0200579, 0.103622, -0.0239499 ], [ 0.0103916, 0.00350254, 0.00381949 ], [ -0.00995041, -0.0570696, 0.118547 ], [ -0.00427298, -0.00781561, -0.0050317 ], [ 0.0397098, 0.0501662, -0.0689763 ], [ -0.0243066, 0.0311231, 0.0379441 ], [ -0.0137283, -0.00941779, -0.0110216 ], [ 0.0311961, -0.0282377, -0.0285557 ], [ -0.0364787, 0.0227392, -0.0281771 ], [ -0.012318, -0.0126717, 0.0288711 ], [ 0.048829, -0.0104802, -0.00541738 ], [ -0.0147115, 0.0904039, 0.0673004 ], [ 0.0125251, -0.0237521, 0.0378826 ], [ 0.00331884, -0.0544457, -0.0875812 ], [ -0.00538301, 0.00478021, -0.00903401 ], [ 0.00579024, -0.0112457, 0.00631892 ], [ -0.0171342, -0.00132462, 0.0078217 ], [ -0.0753384, 0.0428057, -0.0815711 ], [ 0.00324543, -0.0642914, 0.00863458 ], [ 0.0382914, 0.0315584, 0.0262332 ], [ -0.0219523, 0.00077793, 0.00473981 ], [ 0.01776, -0.00472148, -0.00094908 ], [ -0.00360487, 0.00483572, -0.00318121 ], [ 0.0080161, 0.0199531, -0.014302 ], [ -0.00001829, -0.00676695, -0.00526969 ], [ -0.00149412, -0.0197435, -0.00865674 ], [ -0.0251454, 0.100011, 0.180922 ], [ 0.135258, -0.0264188, -0.0209604 ], [ -0.111305, -0.0674723, -0.163053 ], [ 0.0146035, -0.11662, 0.085458 ], [ 0.0128835, 0.0807385, -0.00402908 ], [ -0.0190406, 0.0343209, -0.0773821 ], [ 0.0902054, -0.00701247, 0.041906 ], [ 0.0170024, -0.00832353, -0.0660512 ], [ -0.104384, 0.0157229, 0.0240452 ], [ 0.0331625, -0.0124703, 0.0463853 ], [ -0.0239296, 0.021712, -0.0419265 ], [ -0.0101148, -0.0115372, -0.00152008 ], [ 0.0460412, -0.0412815, -0.102096 ], [ 0.00609838, 0.0442365, -0.0102358 ], [ -0.050059, -0.00942949, 0.110576 ], [ 0.00427333, 0.00943945, 0.00837921 ], [ -0.00371666, -0.00969233, 0.00847784 ], [ 0.00300085, -0.00148892, -0.00361715 ], [ 0.027644, 0.0415696, 0.0839036 ], [ -0.0201166, -0.0436585, -0.0815572 ], [ -0.00247218, 0.0107247, -0.00911934 ], [ 0.0773333, 0.0318041, -0.0136322 ], [ -0.00573769, -0.0118501, 0.00139876 ], [ -0.0606105, -0.0100052, 0.013077 ], [ 0.0370829, -0.00301654, 0.0180324 ], [ -0.0425949, 0.0158899, -0.0102123 ], [ 0.00545418, -0.00293457, -0.00604785 ], [ 0.0285922, 0.0836028, 0.0247361 ], [ 0.00228317, -0.0132079, 0.0162756 ], [ -0.0272371, -0.0641485, -0.0324438 ], [ 0.00938871, -0.022031, 0.00030233 ], [ 0.014729, -0.0155887, 0.0165866 ], [ -0.0131123, 0.0378625, -0.0121046 ], [ -0.0147981, 0.0800373, -0.162577 ], [ 0.0292937, -0.0284032, 0.155579 ], [ -0.0191906, -0.0481486, 0.0109511 ], [ 0.0673911, -0.0234588, -0.0700998 ], [ 0.0224583, -0.00451012, 0.00040266 ], [ -0.0715828, 0.0147921, 0.0669189 ], [ 0.0181873, -0.00761528, 0.0724119 ], [ -0.00508957, 0.0179969, -0.0663665 ], [ -0.0125379, -0.019343, -0.00675885 ], [ 0.0466392, -0.00509094, -0.134527 ], [ -0.0466048, 0.00758557, 0.0156456 ], [ 0.0165922, -0.0203942, 0.0610474 ], [ 0.0720345, 0.0364481, -0.043543 ], [ -0.0549434, -0.0338984, 0.0518009 ], [ -0.0152393, -0.00128025, -0.0002054 ], [ -0.0219059, 0.040711, 0.00533463 ], [ 0.0123002, -0.00590019, -0.0042916 ], [ 0.00670341, -0.0267034, 0.00326044 ], [ 0.0820561, -0.137747, -0.331458 ], [ 0.0571406, -0.0396563, 0.0121886 ], [ -0.134995, 0.182965, 0.314994 ], [ -0.253518, -0.227977, -0.011162 ], [ 0.0206662, 0.0927852, 0.0541098 ], [ 0.233494, 0.134976, -0.0387748 ], [ 0.0191741, -0.00212486, -0.0484896 ], [ -0.0109412, 0.0179788, 0.0147808 ], [ -0.00798594, -0.0181832, 0.0317328 ], [ 0.060747, 0.0569836, -0.0667935 ], [ -0.016685, -0.00268523, -0.00338997 ], [ -0.0432448, -0.048644, 0.0712445 ], [ 0.199384, 0.0459648, 0.114623 ], [ -0.140248, -0.0928895, -0.181194 ], [ -0.0582228, 0.0369696, 0.056976 ], [ -0.042184, -0.0857069, -0.0700748 ], [ 0.0489275, 0.0747383, 0.0479801 ], [ -0.00772693, 0.00676838, 0.00724977 ], [ -0.0211597, 0.0246155, -0.00495823 ], [ -0.00858493, -0.00641524, 0.0604541 ], [ 0.0394991, -0.0701855, 0.00483976 ], [ 0.109409, -0.00961585, 0.0783182 ], [ -0.107229, 0.0343539, -0.122665 ], [ -0.0137343, 0.00174685, 0.0467275 ], [ -0.0299039, 0.0697911, -0.0158433 ], [ -0.00427008, -0.0534427, 0.00741451 ], [ 0.0332846, -0.0132467, 0.00516213 ], [ 0.0112011, 0.241007, -0.0151783 ], [ 0.0609607, -0.0782383, -0.00851937 ], [ -0.0732512, -0.15324, 0.0211476 ], [ -0.108299, -0.00317251, -0.0192409 ], [ 0.043124, -0.037269, 0.0665331 ], [ 0.0618151, 0.0465502, -0.0383462 ], [ -0.0464398, -0.0166097, -0.0477086 ], [ 0.00594723, 0.014069, 0.00203347 ], [ 0.0347168, 0.00375338, 0.041333 ], [ -0.0382346, -0.0790628, -0.0194962 ], [ -0.0367698, 0.0445469, -0.0347914 ], [ 0.0706012, 0.0474772, 0.0552734 ], [ -0.0205659, 0.104452, -0.00185573 ], [ 0.0405714, -0.0817412, -0.0596702 ], [ -0.0172966, -0.0239198, 0.0606075 ], [ -0.0284282, -0.00959147, 0.0486202 ], [ 0.00097207, 0.00852523, -0.0113935 ], [ 0.0229562, 0.00659741, -0.0317669 ], [ -0.277234, 0.081971, -0.169942 ], [ 0.292081, -0.0094214, 0.187908 ], [ -0.0246432, -0.0777502, -0.0201215 ], [ 0.0946246, -0.0061351, 0.0764552 ], [ -0.0723293, 0.0347371, -0.0764974 ], [ -0.0142053, -0.0392075, -0.00910426 ], [ -0.00864833, -0.0979131, 0.057439 ], [ 0.00439183, 0.0958314, -0.0643391 ], [ 0.00222547, 0.00277804, 0.00415981 ], [ 0.0616887, -0.0142447, 0.0439837 ], [ 0.0213731, 0.00863457, -0.00341026 ], [ -0.0834511, 0.00645509, -0.0384504 ], [ 0.121665, 0.122897, -0.32387 ], [ -0.0468859, -0.0659169, 0.320098 ], [ -0.0744112, -0.0497611, 0.0185069 ] ]
null
[]
null
null
null
-1,101.61082
null
0.087809
0.388486
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:20:12
4755835144525244008320493984053300821235183727921420350198304521592174978592577612589480254185348510400323645235867622404173368075298050603584029391643134
PO_4755835144525244008320493
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
5797495285664592595356545974886624462663819358214626212714337264718545029404757144735627945627703771005518650974096706558174512895184977971053204113407765
CO_5797495285664592595356545
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 22.66921, 0, 0 ], [ -0.000001, 22.66921, 0 ], [ -0.000001, -0.000001, 22.66921 ] ]
[ [ 4.68549, 1.91018, 15.8439 ], [ 3.71899, 2.66107, 17.2726 ], [ 3.81847, 0.415794, 15.3099 ], [ 14.4752, 13.1712, 8.39381 ], [ 13.529, 14.2194, 7.24992 ], [ 13.1565, 12.1094, 9.10122 ], [ 5.80228, 14.1347, 12.9118 ], [ 5.16668, 12.6722, 11.9298 ], [ 4.38388, 15.1021, 13.4578 ], [ 11.1459, 21.3587, 20.3099 ], [ 10.6505, 22.8402, 19.0879 ], [ 12.9063, 21.0934, 20.13 ], [ 22.7663, 3.04244, 1.86375 ], [ 21.9757, 1.29879, 1.84808 ], [ 22.6566, 3.75546, 3.51602 ], [ 6.59106, 6.4042, 6.65353 ], [ 5.07263, 5.46534, 6.41097 ], [ 6.71198, 6.6987, 8.42654 ], [ 19.0893, 11.0835, 9.58894 ], [ 18.2972, 12.7418, 9.49406 ], [ 18.7392, 10.5124, 11.3729 ], [ 3.13477, 8.99059, 1.36303 ], [ 2.06346, 8.87302, -0.133413 ], [ 4.53179, 7.80428, 1.03105 ], [ 14.296, 18.63, 7.0046 ], [ 14.1487, 17.7519, 5.36472 ], [ 12.5742, 18.446, 7.59019 ], [ 10.9162, 6.57657, 16.2196 ], [ 12.6947, 6.92632, 16.4647 ], [ 9.83367, 8.57482, 18.3824 ], [ 11.8895, 23.3854, 11.0773 ], [ 11.4366, 22.1901, 9.7253 ], [ 10.3105, 23.5848, 12.0012 ], [ 20.6531, 14.4686, 18.3656 ], [ 21.8538, 13.4999, 19.4466 ], [ 19.1528, 14.3915, 19.3436 ], [ 14.9659, 8.44001, 2.59825 ], [ 16.2718, 8.76708, 3.83809 ], [ 15.2166, 9.44161, 1.05411 ], [ 0.841064, 8.50874, 6.32572 ], [ 2.31405, 9.40155, 7.02432 ], [ 1.41509, 8.44356, 4.44244 ], [ 3.37311, 20.9494, 12.922 ], [ 4.63302, 20.0538, 12.0016 ], [ 2.09582, 19.782, 13.4457 ], [ 16.3234, 14.9219, -0.515979 ], [ 16.4727, 14.4169, 1.22189 ], [ 15.4308, 13.5553, -1.34418 ], [ 10.7547, 14.481, 12.9893 ], [ 9.08053, 14.7071, 13.6869 ], [ 10.6212, 12.9422, 11.9582 ], [ 12.4801, 3.43075, 6.17908 ], [ 10.9737, 3.0399, 7.09731 ], [ 12.2867, 2.25872, 4.71674 ], [ 5.8975, 2.67973, 0.374113 ], [ 7.55615, 4.61219, 1.61625 ], [ 4.68098, 1.87888, 1.45874 ], [ 0.7723, 14.8576, 9.62687 ], [ 1.32259, 16.6161, 9.57989 ], [ -0.898774, 15.252, 10.1984 ], [ 22.1156, 10.0521, 20.3178 ], [ 21.0293, 8.58359, 20.8538 ], [ 22.53, 9.66913, 18.5509 ], [ 4.46717, 16.7585, 19.9384 ], [ 3.15447, 17.5549, 18.8767 ], [ 3.46328, 15.9691, 21.2733 ], [ 16.8934, 20.9274, 12.4892 ], [ 15.4846, 22.0796, 12.3339 ], [ 17.6432, 20.9062, 10.8067 ], [ 8.97233, 17.4095, 22.0692 ], [ 9.99886, 18.828, 21.3741 ], [ 7.30363, 17.8965, 21.5176 ], [ 10.7254, 10.9203, 5.14846 ], [ 12.3382, 10.2156, 4.88496 ], [ 9.6729, 10.9951, 3.67619 ], [ 8.49392, 6.21627, 1.90769 ], [ -0.043379, 7.38225, 7.59273 ], [ 8.39223, 6.56706, 3.73048 ], [ 6.07637, 23.0246, 5.08135 ], [ 5.64448, 21.4241, 5.87748 ], [ 5.27217, 24.4281, 6.03698 ], [ 14.6578, 15.9019, 15.0063 ], [ 15.2369, 17.1946, 13.8782 ], [ 13.0273, 15.2735, 14.2495 ], [ 17.9897, 12.3799, 13.9737 ], [ 19.1738, 12.5727, 15.3304 ], [ 16.7334, 13.7614, 14.2049 ], [ 3.12259, 2.47323, 8.19676 ], [ 4.53489, 2.4295, 9.50198 ], [ 1.59719, 2.68938, 9.20208 ], [ 15.9406, 8.44188, 16.2239 ], [ 16.3272, 10.1011, 15.6102 ], [ 17.4754, 7.48995, 15.9461 ], [ 18.827, 7.54481, 5.74454 ], [ 19.3952, 7.69094, 4.0209 ], [ 19.0181, 9.18188, 6.51143 ], [ 9.92376, 10.6222, 9.88156 ], [ 9.57521, 10.7542, 8.07137 ], [ 10.5735, 8.92045, 10.0746 ], [ 15.6842, 18.8632, 19.4688 ], [ 15.2678, 18.0199, 21.0956 ], [ 14.9496, 17.9447, 17.9695 ], [ 19.8934, 5.14738, 16.3204 ], [ 21.6729, 5.47765, 16.4989 ], [ 19.7638, 3.33828, 16.1268 ], [ 13.012, 4.4816, 21.1232 ], [ 11.2761, 3.8908, 21.5209 ], [ 13.4041, 3.5745, 19.6227 ], [ 1.16458, 8.59686, 15.9318 ], [ 0.584984, 8.64535, 14.1648 ], [ 2.50681, 9.80736, 16.0216 ], [ 21.2976, 3.5716, 10.7974 ], [ 21.1649, 2.58805, 12.3184 ], [ 19.8672, 2.92578, 9.77805 ], [ 14.759, 10.434, 20.517 ], [ 12.9584, 10.1746, 20.4989 ], [ 15.4035, 9.33572, 19.1937 ], [ 4.65276, 9.65888, 11.0134 ], [ 5.12978, 8.92618, 12.6342 ], [ 2.84834, 9.41907, 10.9852 ], [ 6.82096, 2.88887, 11.319 ], [ 7.83144, 4.31954, 10.8388 ], [ 6.02592, 2.87347, 13.0306 ], [ 18.1221, 20.9847, 7.4899 ], [ 17.8199, 22.7072, 6.98745 ], [ 16.5529, 20.0113, 7.18846 ], [ 17.0521, 3.36173, 8.07708 ], [ 17.4728, 5.06, 7.5691 ], [ 15.1883, 3.3471, 7.92805 ], [ 9.50734, 9.72933, 19.8091 ], [ 8.14709, 11.9178, 19.236 ], [ 9.15522, 8.75139, 21.3285 ], [ 7.13309, 13.3504, 18.1381 ], [ 6.09071, 12.4152, 16.9563 ], [ 6.07991, 14.873, 18.8951 ], [ 22.4672, 19.7942, 9.5622 ], [ 21.0778, 20.1768, 8.43679 ], [ 23.9724, 20.3993, 8.88035 ], [ 10.7807, 5.82235, 11.2152 ], [ 10.8654, 6.08008, 13.0961 ], [ 11.5282, 4.1507, 11.0392 ], [ 3.4886, 14.0561, 5.03685 ], [ 2.06136, 14.6329, 6.03617 ], [ 2.88579, 14.2055, 3.30911 ], [ 7.90148, 12.5702, 1.45816 ], [ 6.27191, 12.553, 2.24957 ], [ 8.24005, 14.241, 0.774344 ], [ 6.07322, 7.77025, 15.4506 ], [ 7.54582, 7.16618, 14.5577 ], [ 5.15778, 6.26674, 15.9444 ], [ 22.3973, 8.74948, 11.0921 ], [ 20.9889, 10.7398, 9.63788 ], [ 21.8036, 7.02514, 11.3358 ], [ 23.4932, 18.4739, 17.2492 ], [ 22.7729, 19.8005, 18.282 ], [ 22.2864, 17.0708, 17.4649 ], [ 19.8091, 21.4689, 0.900628 ], [ 18.4574, 22.5457, 1.41664 ], [ 17.6636, 18.8954, -3.11828 ], [ 21.2003, 17.2906, 3.93897 ], [ 19.7124, 18.2083, 4.50904 ], [ 21.9911, 18.7992, 3.17575 ], [ 10.6654, 22.5817, 3.10598 ], [ 10.7777, 22.6527, 1.27544 ], [ 7.95108, 22.9896, 4.08426 ], [ 19.319, 6.21748, 21.8998 ], [ 20.0323, 4.71702, 21.1512 ], [ 18.3046, 5.44514, 23.2365 ], [ 11.8166, 16.4965, 3.45746 ], [ 11.1746, 18.0917, 2.7938 ], [ 11.0218, 15.2038, 2.49348 ], [ 1.23747, 14.426, 0.489353 ], [ 1.15209, 12.6121, 0.236206 ], [ -0.335115, 15.0419, 1.26817 ], [ 2.78465, 4.03034, 19.6794 ], [ 2.0095, 2.44244, 20.0969 ], [ 4.35907, 3.84902, 20.893 ], [ 6.6418, 18.1179, 4.92387 ], [ 6.85902, 18.6967, 3.12694 ], [ 5.79567, 16.4865, 4.84654 ], [ 9.98549, 2.11713, 17.3236 ], [ 8.17841, 1.90729, 17.3882 ], [ 10.4932, 4.62867, 16.861 ], [ 19.477, 22.3381, 16.7263 ], [ 18.5476, 21.6331, 15.2761 ], [ 18.2877, 22.7293, 18.0325 ], [ 16.4483, 2.76876, 2.20223 ], [ 14.7334, 2.84552, 1.56642 ], [ 16.365, 3.17487, 3.95534 ], [ 9.98062, 17.7196, 8.59244 ], [ 10.3575, 16.1631, 9.4777 ], [ 9.31697, 17.2645, 6.91131 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
13323231544897755712862716421870836922237865378047798923051084215283919143739664139254648838178752502102553542887127187218218754993509204191170339487478176
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.00110226, 0.0118514, -0.00146709 ], [ 0.00749569, 0.0079237, 0.00198756 ], [ 0.00330791, -0.00547085, -0.00734266 ], [ -0.0007371, -0.00048507, 0.00403555 ], [ 0.00577868, 0.00044386, -0.00081038 ], [ 0.00290712, -0.00212856, -0.00198613 ], [ -0.00616128, -0.00080261, 0.00662115 ], [ 0.00379694, 0.00260713, 0.00078376 ], [ -0.00458172, 0.00053441, -0.00445494 ], [ 0.00039175, -0.00404592, 0.00343864 ], [ -0.00232757, 0.00314625, -0.0054699 ], [ 0.00373524, 0.0101693, -0.00135489 ], [ 0.00090555, -0.0146142, 0.0014347 ], [ -0.00481048, 0.0135988, -0.00166127 ], [ -0.00249351, -0.00945767, 0.001891 ], [ 0.0013693, 0.0036903, -0.0025168 ], [ -0.00540828, -0.00335906, 0.0036728 ], [ -0.00330739, 0.00805839, 0.00373666 ], [ -0.0269117, 0.00547338, 0.00185106 ], [ -0.00152449, 0.00018614, -0.00844398 ], [ -0.0039978, 0.01181, -0.0110777 ], [ -0.00077426, -0.00940603, 0.00615292 ], [ -0.00079468, -0.00413994, 0.00299801 ], [ -0.00513764, 0.00487192, 0.0088009 ], [ 0.0157817, -0.0202817, -0.0320381 ], [ 0.00351387, 0.0139836, 0.0152145 ], [ -0.0123816, 0.00546275, 0.0156532 ], [ 0.00312612, -0.00084652, 0.00010017 ], [ -0.00113818, -0.00217351, -0.00319794 ], [ -0.00054054, -0.0111224, -0.00501843 ], [ -0.0129546, -0.0173251, -0.0091352 ], [ 0.00801179, 0.0136651, 0.0140425 ], [ 0.00664356, -0.00489807, 0.00210995 ], [ 0.0234365, -0.00917565, 0.00040126 ], [ -0.0212537, 0.00679175, -0.0154146 ], [ -0.0136953, 0.00061037, 0.012045 ], [ 0.00136965, 0.0165434, 0.00231649 ], [ -0.0140652, -0.00116471, -0.0141342 ], [ 0.00187091, -0.0127569, 0.00916403 ], [ 0.0407033, 0.0284683, -0.026101 ], [ -0.00827006, -0.00670824, 0.0127203 ], [ -0.0122492, -0.0199379, 0.00820293 ], [ 0.00105786, -0.00238739, -0.00145982 ], [ 0.00564581, -0.00415497, 0.00079217 ], [ -0.002142, -0.0032686, -0.00040731 ], [ 0.00451411, 0.0111864, 0.00491192 ], [ -0.00144876, 0.00433045, -0.00314098 ], [ -0.00277317, -0.0158647, -0.00198375 ], [ -0.00209781, -0.00351014, -0.00358263 ], [ -0.001773, -0.00104414, -0.00389775 ], [ -0.00366391, -0.00049638, 0.00205332 ], [ 0.00032976, -0.00305839, 0.0009683 ], [ -0.00034055, 0.00482147, -0.00079082 ], [ -0.00937978, -0.0038164, 0.00107744 ], [ -0.00540963, -0.0012413, -0.0083189 ], [ -0.0107156, -0.0122436, -0.0104275 ], [ 0.00026684, 0.00607943, -0.0088423 ], [ 0.00096647, 0.00481268, 0.00685058 ], [ -0.0007102, -0.00656339, -0.00464929 ], [ -0.00356925, -0.00508832, 0.00034794 ], [ -0.00250862, -0.0134438, 0.00840304 ], [ 0.00463988, 0.0149662, 0.00034752 ], [ -0.00097581, -0.0057271, 0.00591546 ], [ -0.00088027, -0.00772381, 0.009277 ], [ -0.00021039, 0.00434049, -0.00840114 ], [ -0.0000651, 0.00104399, -0.00120122 ], [ -0.00486558, -0.00049725, 0.0100861 ], [ -0.00331519, -0.00312381, -0.00150274 ], [ -0.00028411, 0.00025759, -0.00482268 ], [ -0.00801155, -0.0010819, -0.00111183 ], [ -0.00355011, 0.00275918, 0.00156191 ], [ 0.00205487, -0.00144212, -0.00321752 ], [ -0.0180594, 0.0145464, 0.0226887 ], [ 0.0120633, -0.0162851, -0.0187237 ], [ 0.00824147, -0.00342842, -0.0105112 ], [ 0.00816722, 0.0334188, 0.016966 ], [ 0.0154607, 0.00891555, -0.0120325 ], [ 0.00611632, -0.00528038, -0.0241893 ], [ 0.0010005, 0.00122961, 0.00609987 ], [ 0.00787552, 0.00024556, -0.00573983 ], [ 0.00551007, -0.0146061, -0.0121864 ], [ 0.0186025, 0.0118651, 0.0166563 ], [ 0.00036337, 0.0100031, -0.00752245 ], [ -0.00759051, -0.00060191, 0.00040985 ], [ -0.00334366, 0.00514781, 0.00041879 ], [ 0.00808865, 0.00481769, 0.00462777 ], [ 0.00212289, -0.00392927, 0.00228241 ], [ 0.00716886, 0.00083828, 0.015974 ], [ -0.0128404, 0.00528566, -0.00777876 ], [ -0.0009209, -0.00050564, -0.00516611 ], [ -0.00265639, -0.0115721, 0.00208196 ], [ -0.00094527, 0.0040639, -0.00885081 ], [ 0.00128123, -0.00971064, 0.00501474 ], [ 0.00814971, 0.00639611, -0.00204601 ], [ 0.00025178, -0.00686318, 0.0006219 ], [ -0.00426449, -0.00273353, 0.0002649 ], [ 0.0055702, 0.00227792, 0.00812483 ], [ 0.00420475, 0.00149209, -0.00280871 ], [ -0.00221377, -0.00349577, 0.00289789 ], [ 0.0455165, 0.00447688, -0.00006884 ], [ 0.0017341, -0.013184, -0.00233021 ], [ 0.00947732, -0.00650627, 0.00281052 ], [ 0.007173, -0.00570038, -0.00532669 ], [ 0.00012884, 0.00200166, 0.00413473 ], [ -0.00184554, -0.00025778, 0.00406293 ], [ -0.022861, -0.00595746, 0.0144464 ], [ 0.0235085, 0.0118516, -0.00527587 ], [ -0.00181837, -0.00340604, -0.0049152 ], [ -0.00483144, 0.0078729, -0.00056662 ], [ -0.00192802, 0.00641243, -0.00458917 ], [ 0.0028694, -0.00731834, -0.00374975 ], [ -0.00826354, -0.0159304, -0.00694519 ], [ 0.00376708, 0.0025337, -0.00042691 ], [ 0.00497578, 0.0106431, 0.00818673 ], [ -0.00200099, 0.0156109, 0.0114021 ], [ -0.0059375, -0.00200047, -0.0015785 ], [ 0.0039994, -0.00372304, -0.00278748 ], [ 0.00937619, 0.00641707, -0.00521628 ], [ 0.00092068, -0.0017973, -0.00149946 ], [ -0.0173257, -0.00590594, 0.00222102 ], [ -0.0219212, -0.0258445, 0.00444248 ], [ 0.00599394, 0.00653437, 0.0169081 ], [ 0.0125327, 0.00591659, -0.00742545 ], [ 0.0246321, 0.00739007, 0.00436093 ], [ -0.00015631, -0.00025113, -0.00170166 ], [ -0.00923698, 0.00219221, 0.0005642 ], [ -0.00545016, 0.00578509, 0.00320395 ], [ 0.00144034, -0.00264678, -0.00336874 ], [ -0.00000814, -0.00602909, -0.00480574 ], [ -0.00070429, 0.0113475, 0.0122516 ], [ -0.00262446, -0.00254632, -0.00403246 ], [ -0.00290456, -0.00193753, 0.00092879 ], [ -0.00121763, -0.00816952, 0.00080873 ], [ 0.00840514, 0.00509689, -0.00135531 ], [ 0.00248939, -0.00818687, 0.00207287 ], [ -0.0145561, -0.0152353, 0.0179154 ], [ -0.00487117, 0.00230997, -0.00715147 ], [ 0.0189846, 0.0208208, -0.0131006 ], [ 0.00538273, -0.00126839, 0.0172499 ], [ 0.00221041, 0.00248733, -0.00858291 ], [ 0.00403352, 0.00583903, -0.00710459 ], [ -0.0035424, -0.00425418, 0.00083485 ], [ 0.00550061, -0.0016441, 0.00028326 ], [ -0.00475968, 0.00088701, 0.00231632 ], [ -0.00400467, 0.00350668, -0.0103404 ], [ 0.00164882, 0.00069037, -0.00165533 ], [ -0.00621397, -0.00085692, 0.00052423 ], [ 0.00084608, -0.00540438, -0.00645767 ], [ 0.00267386, 0.00195749, 0.0139318 ], [ 0.00107766, 0.00474561, 0.00109414 ], [ 0.00983923, -0.00863783, -0.00471455 ], [ 0.0149036, -0.0128139, 0.018017 ], [ -0.001174, 0.00450494, -0.00506643 ], [ -0.00788209, -0.00081166, 0.00464157 ], [ -0.00068286, 0.00227325, -0.00715752 ], [ 0.00360656, 0.00587255, -0.00025384 ], [ 0.0136234, -0.0133803, -0.0100579 ], [ -0.00406657, 0.00245943, 0.00063659 ], [ -0.0432973, 0.00562418, -0.00214237 ], [ 0.00518176, 0.0183605, 0.00139709 ], [ 0.00121802, -0.00829079, -0.00394073 ], [ -0.00968361, -0.0116915, -0.00383379 ], [ -0.0276668, -0.001841, 0.00974962 ], [ -0.00967175, 0.0016645, 0.011882 ], [ 0.0321701, 0.00133903, -0.0116814 ], [ -0.00442681, -0.00880135, 0.00348702 ], [ 0.00551877, 0.00630714, 0.00299432 ], [ -0.00534347, 0.00279387, -0.005542 ], [ 0.00528891, 0.00606425, -0.00233219 ], [ 0.00160307, -0.00306441, 0.00502244 ], [ 0.00075893, -0.00238164, 0.00185186 ], [ -0.00519876, -0.00479512, 0.00268581 ], [ -0.00574907, 0.00611517, -0.00111731 ], [ 0.00885784, -0.00066003, -0.00235402 ], [ 0.00396832, -0.00067363, -0.00573875 ], [ -0.00712399, 0.00656756, 0.0104344 ], [ -0.00680735, -0.0108796, 0.0129959 ], [ -0.001877, 0.0116845, -0.038751 ], [ 0.00213726, -0.0138964, 0.0347254 ], [ -0.00589994, 0.00258317, 0.00261135 ], [ 0.00118438, 0.00593089, -0.00196943 ], [ 0.00194634, 0.0015861, -0.00324044 ], [ 0.00062133, -0.00765163, -0.00030081 ], [ -0.00044161, -0.00328707, -0.00270994 ], [ 0.00112713, 0.00601637, 0.0013637 ], [ -0.0003495, 0.00174628, 0.00320346 ], [ -0.00052567, 0.00133212, -0.00256295 ], [ 0.00523815, 0.00709283, -0.00193281 ], [ -0.00313649, -0.00014279, 0.00287134 ], [ -0.0102243, -0.0128543, -0.00305726 ], [ -0.00519151, 0.00819225, 0.00270374 ], [ -0.00112651, 0.00748291, 0.014199 ] ]
null
[]
null
null
null
-1,103.43629
null
0.012566
0.056111
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:19:53
4255434232400645824496719198576284611709774325000757718091623803388180945184185289352199819159053125212951297195670008636372569778052345941648792904701020
PO_4255434232400645824496719
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
5822200577478682237995431838250287061849819950357522951786064483858061586729850530183197428880378976072474230346959782997181599274898442705908569867814031
CO_5822200577478682237995431
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.82136, 0, 0 ], [ -0.000001, 24.82136, 0 ], [ -0.000001, -0.000001, 24.82136 ] ]
[ [ 9.58493, 6.07243, 2.20438 ], [ 8.96846, 5.97799, 0.547462 ], [ 11.3888, 6.15552, 1.99237 ], [ 16.3762, 7.60435, 19.8805 ], [ 16.4116, 6.0596, 20.9411 ], [ 14.727, 8.38474, 20.0596 ], [ 5.81369, 17.1084, 7.31367 ], [ 6.46992, 15.6066, 6.54033 ], [ 4.73108, 17.8041, 6.02505 ], [ 15.8427, -0.481275, 8.1975 ], [ 15.2195, 22.6789, 8.58964 ], [ 15.9814, 0.504615, 9.70917 ], [ 3.91959, 0.972823, 4.54127 ], [ 4.82996, 2.24803, 5.49676 ], [ 2.43661, 1.78658, 3.8663 ], [ 22.4694, 8.61589, 5.64447 ], [ 20.66, 8.6229, 5.84074 ], [ 23.1267, 10.1214, 6.47896 ], [ 12.0404, 0.683779, 4.1178 ], [ 12.6612, 0.823083, 5.82721 ], [ 10.4364, 1.5228, 3.96398 ], [ 15.1705, 2.65415, 12.8703 ], [ 15.9118, 4.28043, 13.2769 ], [ 13.6205, 2.97232, 11.9614 ], [ 1.00955, 12.4465, 7.13173 ], [ 1.71946, 12.2568, 8.83708 ], [ 0.764805, 14.2667, 7.14792 ], [ 9.89507, 17.7062, 19.4539 ], [ 10.7729, 17.1019, 20.9015 ], [ 8.17011, 17.8715, 19.9315 ], [ 3.63745, 17.3657, 2.19563 ], [ 2.20076, 16.3017, 1.85976 ], [ 4.97762, 16.9106, 1.04231 ], [ 19.4606, -0.303373, 14.0265 ], [ 17.7822, 0.371264, 14.3484 ], [ 18.9726, 22.8462, 13.5163 ], [ 24.1733, 17.4019, 8.40053 ], [ 0.574444, 18.2571, 9.44989 ], [ 23.7753, 18.5467, 7.02689 ], [ 4.53844, 6.10402, 21.5857 ], [ 5.97105, 5.33504, 20.742 ], [ 3.73507, 7.28662, 20.4167 ], [ 14.6248, 17.3738, 23.5696 ], [ 14.3941, 18.3317, 0.269761 ], [ 13.6899, 15.8631, -0.830231 ], [ 5.78198, 14.0724, 22.7934 ], [ 5.16614, 13.9594, 21.057 ], [ 4.80989, 12.7616, 23.6963 ], [ 9.09825, 12.1735, 6.9486 ], [ 9.47611, 12.189, 8.74295 ], [ 8.18277, 10.6662, 6.35723 ], [ -0.361425, 2.97715, 1.53425 ], [ 22.8379, 3.27687, 2.23663 ], [ -0.050861, 4.67128, 0.93638 ], [ 17.0224, 9.2651, 6.49189 ], [ 16.3503, 7.95838, 5.36964 ], [ 16.0519, 9.58043, 8.04472 ], [ 20.9663, 22.1663, 20.3429 ], [ 22.1885, 21.6993, 19.0928 ], [ 19.5176, 21.9689, 19.2679 ], [ 17.6671, 7.41617, 14.7138 ], [ 17.0482, 7.35572, 16.4321 ], [ 19.4485, 7.11281, 15.1291 ], [ 15.166, 5.67171, 3.04669 ], [ 15.9041, 4.73734, 1.66441 ], [ 14.9011, 4.40398, 4.31592 ], [ 3.04033, 0.14022, 20.1654 ], [ 2.0965, 23.4429, 20.4353 ], [ 2.69236, 1.28722, 21.5231 ], [ 1.69901, 9.3441, 18.5743 ], [ 2.29451, 10.9658, 17.9683 ], [ 0.21326, 9.57083, 19.5761 ], [ 4.872, 4.73822, 7.94411 ], [ 3.55884, 4.53374, 9.15972 ], [ 6.37805, 4.82891, 8.92477 ], [ 2.26902, 22.3326, 8.41628 ], [ 0.718006, 23.3125, 8.68794 ], [ 2.97686, 23.3606, 7.04241 ], [ 3.19406, 12.1145, 11.6838 ], [ 3.39075, 10.886, 12.9954 ], [ 3.97316, 13.5788, 12.3201 ], [ 22.7523, 14.2197, 2.00994 ], [ 22.7946, 12.7415, 0.940653 ], [ 22.0139, 15.4254, 0.835966 ], [ 23.5072, 8.45199, 0.388709 ], [ 0.496276, 8.78261, 0.361828 ], [ 23.1514, 8.55535, 2.17164 ], [ 3.93267, 14.1579, 17.6389 ], [ 5.41788, 14.6625, 16.6343 ], [ 2.60599, 15.3652, 17.2222 ], [ 20.0295, 15.6175, 18.8376 ], [ 19.8045, 16.6979, 20.2701 ], [ 20.2531, 13.979, 19.6141 ], [ 13.2467, 19.7029, 8.88744 ], [ 11.4586, 20.0046, 9.1812 ], [ 13.156, 18.3308, 7.62346 ], [ 16.4231, 13.445, 3.18637 ], [ 18.0865, 13.6606, 2.46185 ], [ 16.5977, 12.266, 4.62183 ], [ 11.8278, 1.49056, 17.8644 ], [ 10.0444, 1.09114, 17.5056 ], [ 12.5478, 1.34111, 16.2019 ], [ 16.6862, 19.5842, 13.2305 ], [ 15.3042, 19.5975, 12.0002 ], [ 17.95, 18.3697, 12.6606 ], [ 16.2738, 21.0382, 18.2255 ], [ 14.473, 20.9694, 18.5065 ], [ 16.3274, 20.6209, 16.4175 ], [ 16.3744, 3.40659, 22.7122 ], [ 18.1087, 2.76925, 22.6434 ], [ 15.371, 1.9516, 22.6024 ], [ 21.6911, 2.67323, 21.8295 ], [ 21.6447, 0.979239, 21.1302 ], [ 22.7088, 2.57314, 23.3676 ], [ 3.95468, 9.77433, 0.229528 ], [ 4.6044, 9.56121, 1.94535 ], [ 4.80944, 8.43136, -0.724002 ], [ 10.4773, 11.5687, 12.0846 ], [ 12.3268, 11.8565, 12.0899 ], [ 10.3153, 9.88377, 12.8278 ], [ 21.8918, 4.8182, 16.6185 ], [ 22.0651, 4.8885, 18.4523 ], [ 20.8168, 3.42197, 16.1098 ], [ 21.1241, 10.282, 20.698 ], [ 21.1657, 9.43828, 22.3256 ], [ 19.5563, 9.62638, 20.0072 ], [ 9.5339, 5.41668, 20.3521 ], [ 10.5071, 6.85849, 19.8536 ], [ 10.5461, 4.02273, 19.7606 ], [ 13.8039, -0.656683, 23.4336 ], [ 13.3851, -0.262657, 0.34036 ], [ 12.1912, 24.0427, 22.6243 ], [ -0.564634, 17.8067, 16.919 ], [ 23.7264, 17.7491, 15.1764 ], [ 22.8923, 16.8942, 17.81 ], [ 11.6995, 15.7733, 5.42688 ], [ 10.3168, 13.841, 5.98214 ], [ 13.2398, 15.4023, 4.4951 ], [ 8.11309, 19.5002, 11.2494 ], [ 6.84466, 19.0716, 9.95954 ], [ 8.20013, 18.0964, 12.4277 ], [ 2.82476, 7.44656, 13.997 ], [ 1.63562, 6.74619, 12.8102 ], [ 1.87778, 7.52284, 15.5762 ], [ 19.9994, 18.1323, 23.9746 ], [ 20.5586, 19.661, 23.1153 ], [ 18.2199, 18.0033, 23.4398 ], [ 20.6041, 19.6902, 4.84332 ], [ 20.8832, 18.6624, 3.39387 ], [ 18.8111, 19.8275, 5.05109 ], [ 4.86086, 9.49285, 5.33726 ], [ 3.46215, 10.7043, 5.44548 ], [ 4.21691, 8.20032, 6.45148 ], [ 10.6413, 3.5828, 10.12 ], [ 9.96484, 4.28342, 11.6561 ], [ 9.58043, 2.15698, 9.80552 ], [ -0.019874, 5.50689, 9.68326 ], [ 24.1363, 6.14002, 8.0828 ], [ 23.9475, 3.87327, 9.72686 ], [ 8.11327, 6.42459, 14.1895 ], [ 6.34431, 6.94657, 14.3103 ], [ 8.76755, 6.50506, 15.8743 ], [ 8.08918, 15.4631, 14.5783 ], [ 8.98591, 13.9865, 13.9032 ], [ 9.33084, 16.285, 15.6359 ], [ 15.4192, 14.4178, 16.2856 ], [ 16.9317, 14.4688, 17.2775 ], [ 15.4043, 16.164, 15.7811 ], [ 15.6188, 10.6945, 11.329 ], [ 16.8709, 11.9357, 11.5736 ], [ 16.2307, 9.39967, 12.4574 ], [ 12.0792, 10.6055, 18.7023 ], [ 13.1347, 11.8905, 17.9308 ], [ 11.4055, 11.4531, 20.18 ], [ 7.25884, -0.129685, 16.5539 ], [ 6.91865, -0.488067, 14.789 ], [ 5.611, 0.199465, 17.196 ], [ 19.7158, 0.548765, 5.42529 ], [ 20.2516, 23.8876, 4.47744 ], [ 18.3867, -0.20273, 6.42555 ], [ 10.8913, 13.1167, 23.1553 ], [ 11.4686, 12.0398, -0.32745 ], [ 9.04005, 13.3701, 23.1688 ], [ 6.3143, 24.0271, 11.4157 ], [ 7.14051, 22.3616, 11.5626 ], [ 4.68694, 23.6351, 10.644 ], [ 22.6387, 0.504364, 9.42375 ], [ 21.2963, 0.09605, 10.5658 ], [ 21.7343, 0.668289, 7.79778 ], [ 19.186, 15.8995, 10.1514 ], [ 18.175, 16.3624, 8.73171 ], [ 20.8805, 16.1195, 9.42062 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3485419313626933570373482907457782669444532730584955278342889281440783812584562490745445788908884256981743061815266833472556923992147879823557575255478450
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.00935887, 0.00220796, 0.0184631 ], [ -0.0111985, -0.00301907, -0.0244449 ], [ 0.00309155, -0.001117, 0.00444407 ], [ 0.00254501, -0.00298878, 0.00398646 ], [ -0.00491177, 0.00669567, -0.00707368 ], [ 0.00485712, 0.00010423, -0.00368596 ], [ -0.0103756, 0.00162423, -0.00018129 ], [ 0.00366236, 0.00161272, 0.00348609 ], [ 0.00131003, 0.00020737, -0.00163633 ], [ -0.00117724, 0.00420324, -0.00592385 ], [ -0.00964175, -0.00669414, 0.00402332 ], [ -0.00049506, 0.00042682, 0.00962851 ], [ 0.00345548, -0.00516714, 0.00200193 ], [ -0.00937051, -0.00045089, -0.00160555 ], [ 0.00339684, 0.00067517, -0.00153738 ], [ 0.00454625, -0.00365776, -0.0011657 ], [ -0.0045057, 0.00468318, 0.00651353 ], [ 0.0001169, -0.00057199, -0.00536614 ], [ 0.00255589, 0.00028491, -0.00385765 ], [ -0.00466903, -0.00223191, -0.00415181 ], [ 0.00316875, 0.00268233, 0.00494302 ], [ 0.00384533, -0.00112659, 0.00171589 ], [ 0.00002858, -0.0006721, -0.0005442 ], [ -0.00379234, 0.00267216, -0.00383077 ], [ 0.00221362, 0.00893789, 0.0101849 ], [ -0.00119051, -0.00820671, -0.00540259 ], [ -0.00624417, -0.00386319, -0.00844952 ], [ 0.00147846, 0.00467565, -0.014235 ], [ 0.00519897, -0.00312092, 0.00671788 ], [ -0.0054088, 0.00110917, 0.0047044 ], [ 0.00035635, 0.0025191, 0.00339584 ], [ 0.00529018, -0.00128491, -0.00248473 ], [ -0.0101235, -0.00271092, 0.00093767 ], [ -0.0121914, -0.00018916, 0.0013372 ], [ 0.00799945, 0.00496269, -0.00314162 ], [ 0.00356182, -0.00796197, 0.00077312 ], [ 0.00103877, -0.00002551, -0.00033038 ], [ -0.00216607, 0.00207813, -0.00960122 ], [ 0.00191416, -0.00098386, 0.00909578 ], [ -0.00252961, -0.00099685, 0.00047534 ], [ -0.00135054, 0.00821791, 0.00227503 ], [ 0.00360263, -0.00791034, 0.00044796 ], [ -0.00542114, -0.00086727, 0.00700852 ], [ -0.00029968, 0.00636362, -0.00131308 ], [ 0.00277452, -0.00402328, -0.00634624 ], [ -0.00772365, -0.00607591, -0.00309235 ], [ 0.00220118, 0.00389412, 0.00563697 ], [ 0.00940067, 0.00221823, -0.00395352 ], [ -0.00753821, -0.00412956, 0.0012603 ], [ -0.00244715, -0.0121548, 0.00407193 ], [ -0.00057445, 0.0129448, 0.00282051 ], [ 0.00171218, 0.00730079, -0.00735323 ], [ -0.0142883, -0.00724277, 0.0154574 ], [ 0.0104575, 0.00322223, -0.00319062 ], [ 0.00245929, 0.00251125, -0.00281569 ], [ -0.00503588, 0.00943489, 0.00990833 ], [ 0.00608841, -0.00980083, -0.0106244 ], [ 0.00916231, -0.00113414, -0.00911749 ], [ 0.0169451, -0.00207465, 0.00320083 ], [ -0.0259637, 0.00395345, 0.00752307 ], [ 0.0141762, -0.00617456, 0.00650758 ], [ -0.0140364, 0.0032538, 0.00799548 ], [ -0.00342142, -0.0014979, -0.0126031 ], [ -0.00031834, -0.00220222, 0.00286374 ], [ 0.00037475, 0.00232309, -0.00618978 ], [ -0.00370481, -0.00359169, -0.00176924 ], [ 0.00276228, -0.00180578, -0.00515132 ], [ 0.00020416, 0.00286323, 0.00420339 ], [ -0.00125313, -0.00035573, 0.00009848 ], [ 0.00689616, -0.00486899, -0.00092195 ], [ -0.0012367, 0.00208735, 0.00615275 ], [ -0.00933489, 0.00583081, -0.00069305 ], [ 0.0110991, 0.00506112, -0.00202366 ], [ -0.0158243, -0.00014992, 0.00390268 ], [ 0.00904099, 0.0014849, 0.00125863 ], [ -0.00995705, 0.0193369, -0.0067899 ], [ 0.00363007, -0.0097928, 0.00783636 ], [ 0.00408844, -0.0088914, -0.00124714 ], [ -0.00262888, 0.00012961, -0.00238748 ], [ -0.00543084, -0.0161319, 0.00141676 ], [ 0.00953251, 0.0184524, 0.00232704 ], [ -0.00708562, 0.00396989, -0.0187413 ], [ 0.00484918, -0.00424912, 0.00815244 ], [ 0.00235816, 0.00208159, 0.00577925 ], [ 0.00855886, -0.00196031, -0.00083776 ], [ 0.0018756, 0.00448387, -0.00774176 ], [ -0.00812905, 0.00072304, 0.0121434 ], [ 0.00194311, 0.00921948, -0.0089138 ], [ -0.00715312, -0.00425984, 0.00362672 ], [ 0.00420304, -0.00177098, 0.00427193 ], [ 0.00171551, -0.00956581, 0.00156623 ], [ -0.00332936, 0.00590602, 0.00503882 ], [ 0.00634982, -0.00532801, 0.00020524 ], [ -0.00101213, -0.00435507, -0.00429647 ], [ 0.00367292, -0.00124502, 0.00507849 ], [ -0.00554418, 0.0003247, 0.00306225 ], [ 0.00381201, -0.0018305, 0.00565613 ], [ -0.0061066, -0.00367592, 0.00773279 ], [ 0.00326452, 0.00415653, -0.015654 ], [ -0.00665696, -0.00334218, -0.00434349 ], [ 0.0019601, -0.00524515, 0.00148965 ], [ 0.00800392, 0.00497173, 0.005072 ], [ -0.00067861, 0.00156399, -0.0010865 ], [ 0.00928925, -0.00469812, 0.00022071 ], [ -0.0101526, 0.00123754, -0.00591338 ], [ -0.0121121, -0.00691166, -0.0213301 ], [ 0.00604816, 0.00389213, 0.0119793 ], [ 0.00663793, 0.00153245, 0.010391 ], [ 0.0419313, 0.032003, 0.00886654 ], [ -0.00494561, 0.00912129, -0.00193031 ], [ -0.0264886, -0.0309465, -0.00337642 ], [ -0.00207149, -0.00390094, 0.00466811 ], [ 0.00112262, 0.00132559, 0.00281218 ], [ -0.00245174, -0.00216803, -0.0110496 ], [ 0.00725098, -0.00629976, 0.0049833 ], [ -0.00372387, 0.00018048, 0.00040855 ], [ -0.00958617, 0.00293838, -0.0034863 ], [ 0.0153554, -0.00589416, 0.00662899 ], [ -0.0122964, -0.00642462, -0.00275611 ], [ -0.00553736, 0.010572, -0.00621822 ], [ -0.00347571, 0.00564347, -0.0022437 ], [ -0.00644376, -0.0116237, -0.012865 ], [ 0.0120399, 0.00395911, 0.0129646 ], [ -0.00729891, -0.00126159, 0.00298584 ], [ 0.00851262, 0.0055879, -0.00142958 ], [ 0.00037909, -0.0021446, -0.00122003 ], [ 0.0019696, 0.00398628, 0.00299807 ], [ -0.00078541, 0.00633824, 0.00095674 ], [ 0.00465839, -0.00641686, -0.00455911 ], [ -0.0069492, -0.0032609, 0.00611224 ], [ 0.00012384, -0.00135916, 0.00517335 ], [ -0.00065216, -0.00169631, -0.00639698 ], [ -0.00547676, -0.00620834, -0.00037531 ], [ 0.00247498, 0.00113198, 0.00553097 ], [ 0.00688842, 0.00458814, -0.00857869 ], [ -0.0112354, -0.0218847, 0.00814272 ], [ 0.0416245, 0.0378897, -0.0206091 ], [ -0.014828, -0.00981972, 0.00610468 ], [ -0.00076916, -0.00035896, -0.00805104 ], [ 0.0146881, -0.00923349, 0.00490345 ], [ -0.00558651, -0.00024116, -0.0051625 ], [ -0.00566328, -0.00042809, 0.00801331 ], [ 0.00051134, -0.00104345, -0.00776849 ], [ 0.00695208, 0.00134627, -0.00254817 ], [ -0.0130704, 0.00524672, -0.0136142 ], [ 0.00202472, -0.00249168, 0.00267627 ], [ 0.00707628, -0.00345737, 0.0127499 ], [ 0.00104647, 0.0095022, 0.00851157 ], [ -0.00448714, -0.00365391, -0.0104455 ], [ 0.00055855, -0.00447971, -0.00248079 ], [ -0.0124419, 0.00742381, 0.00080772 ], [ 0.00812331, 0.00600759, 0.00414694 ], [ 0.0110968, -0.0116877, -0.0029668 ], [ 0.00593001, 0.00282112, 0.00193349 ], [ -0.00800158, 0.00627817, 0.00413124 ], [ -0.00500846, -0.0102865, 0.00078509 ], [ -0.0129414, -0.0105756, -0.0138784 ], [ 0.0053991, 0.00996482, 0.00930928 ], [ 0.00444052, -0.00138031, 0.0102961 ], [ 0.00162678, 0.010489, -0.00270922 ], [ 0.00372449, -0.00746436, -0.00337002 ], [ -0.00138771, -0.00365774, 0.0036452 ], [ 0.00729867, 0.0000799, 0.0015866 ], [ -0.00317093, 0.0005042, -0.00295986 ], [ -0.00361268, -0.00214171, 0.0082376 ], [ -0.00245793, 0.00508414, -0.00262241 ], [ 0.00730908, -0.00453376, 0.00605219 ], [ -0.00915845, -0.00063126, -0.00454058 ], [ -0.0112551, -0.0073102, -0.00689615 ], [ 0.0126961, 0.0227888, -0.0012835 ], [ 0.00078065, -0.00969959, 0.00813563 ], [ 0.00074773, -3.3e-7, -0.00056462 ], [ -0.00195897, -0.00228532, -0.00293177 ], [ 0.00019366, 0.00286597, 0.00269428 ], [ 0.00027167, -0.00517538, -0.00593953 ], [ 0.00217004, 0.00423231, -0.00579873 ], [ -0.00732796, 0.00356162, 0.0142592 ], [ 0.015846, -0.0136777, -0.0244635 ], [ 0.00499075, 0.010842, 0.0006818 ], [ -0.0162381, 0.00805267, 0.00854336 ], [ 0.00218735, 0.00356319, -0.00567505 ], [ -0.00990169, 0.00128576, 0.00314433 ], [ 0.00635433, -0.00456033, 0.00767651 ], [ 0.00181619, 0.00186837, 0.00184038 ], [ -0.00389289, 0.00642689, -0.00249626 ], [ 0.0049815, 0.00061546, 0.00137511 ], [ 0.00160635, 0.00378806, -0.00991551 ], [ 0.00064713, 0.00160305, 0.0128081 ], [ 0.00470534, -0.00096984, 0.00351353 ], [ 0.0136736, 0.00268209, -0.00651221 ], [ -0.00978118, -0.00158036, -0.00239614 ], [ -0.00446728, -0.00114198, 0.0120723 ] ]
null
[]
null
null
null
-1,103.95999
null
0.010967
0.059941
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:39:18
12813852418030804895467825418133118279876368031151625647826059319556721473605536157122924208518903573435454377781504844183741743053028020554563378675641667
PO_1281385241803080489546782
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
5926681833146230391461029647852939828267810565905555503380620489203523381160957985949193835487407820880698561540454703396425949844296615170971077651597762
CO_5926681833146230391461029
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.4019, 0, 0 ], [ -0.000001, 24.4019, 0 ], [ -0.000001, -0.000001, 24.4019 ] ]
[ [ 23.4146, -3.73871, -30.3058 ], [ 22.2293, -2.84807, -31.411 ], [ 23.7645, -5.3803, -31.624 ], [ 47.1221, 45.8787, -0.785393 ], [ 48.4449, 47.0909, -0.442886 ], [ 47.2147, 45.6023, -2.91452 ], [ 12.2798, 2.74991, 15.8423 ], [ 13.4799, 3.45368, 17.3478 ], [ 11.4534, 1.1913, 16.1846 ], [ -6.12832, -9.26429, -2.3477 ], [ -4.27491, -9.4155, -2.79828 ], [ -6.32662, -7.77866, -1.02925 ], [ 5.47818, 32.292, 18.5738 ], [ 6.62687, 32.763, 20.1451 ], [ 6.90833, 32.1552, 17.4197 ], [ -5.45126, 9.46014, 6.9129 ], [ -5.92576, 8.87884, 8.54307 ], [ -5.67404, 8.30558, 5.36729 ], [ 45.5705, 28.1361, 13.7289 ], [ 47.3396, 27.3143, 13.115 ], [ 44.1029, 27.3192, 12.6519 ], [ -2.80004, -32.8974, 6.74983 ], [ -1.96574, -32.1821, 5.32338 ], [ -4.55763, -33.068, 6.30549 ], [ 31.6039, -33.6078, 17.0948 ], [ 31.0326, -34.5553, 15.4517 ], [ 32.0547, -34.958, 18.4356 ], [ 9.63252, -26.8986, -25.9135 ], [ 11.1916, -26.8025, -26.382 ], [ 9.64952, -27.9061, -24.3971 ], [ -10.2681, 0.594429, 7.52952 ], [ -10.1628, 1.67397, 6.23404 ], [ -12.0864, 0.578065, 8.57501 ], [ -10.7105, 28.246, 52.2589 ], [ -12.2678, 28.7805, 52.1919 ], [ -10.2526, 27.2232, 51.1292 ], [ 12.0783, -33.6761, -14.3176 ], [ 13.6417, -33.8325, -15.4774 ], [ 10.6828, -34.4682, -14.8897 ], [ 28.2747, 14.4702, 37.4128 ], [ 26.8439, 15.1551, 38.3622 ], [ 27.4448, 12.7933, 36.88 ], [ 1.22665, 0.145202, 2.18618 ], [ 1.37208, -0.834418, 3.92283 ], [ 2.99581, 0.616185, 1.53187 ], [ -32.8428, 20.6961, 29.6043 ], [ -33.9032, 22.3482, 30.3224 ], [ -33.9671, 19.4984, 29.1275 ], [ -33.0485, 11.8798, 25.218 ], [ -34.0628, 10.975, 23.9801 ], [ -31.871, 12.5877, 24.1208 ], [ -20.179, 64.4492, -20.6275 ], [ -20.4776, 65.1569, -18.6383 ], [ -20.8108, 62.8649, -20.9183 ], [ 68.5466, 21.9257, 38.69 ], [ 68.1633, 23.4754, 38.1419 ], [ 67.14, 21.0387, 39.737 ], [ 57.389, -19.8582, 4.12776 ], [ 56.6181, -20.3543, 5.67916 ], [ 56.5311, -20.5818, 2.57914 ], [ 29.213, 18.2021, -15.7991 ], [ 31.2219, 18.704, -15.508 ], [ 29.0398, 17.1402, -13.9492 ], [ -15.7889, 6.24282, 63.5833 ], [ -14.7151, 7.23419, 62.4839 ], [ -14.5704, 5.28308, 64.549 ], [ 6.54478, 1.88737, 0.20287 ], [ 5.77775, 2.82863, -1.03856 ], [ 7.18741, 0.425686, -0.376645 ], [ 45.2073, 3.3306, 26.9136 ], [ 44.5656, 5.00049, 27.4351 ], [ 46.5276, 2.37212, 28.2601 ], [ -1.13446, 59.8988, 31.5049 ], [ -2.56109, 59.2021, 31.6196 ], [ -1.32821, 61.7424, 31.3276 ], [ 11.271, 33.0277, 11.2931 ], [ 9.90254, 34.1496, 10.7145 ], [ 13.1294, 33.8256, 11.5165 ], [ -17.5826, 20.0855, 18.5447 ], [ -17.5729, 18.073, 18.5926 ], [ -16.559, 20.7881, 19.728 ], [ 32.182, 34.4343, 52.0562 ], [ 32.9758, 32.4389, 51.8541 ], [ 30.5526, 34.3107, 51.8117 ], [ 13.4066, 34.887, 20.3389 ], [ 15.2421, 35.4457, 19.4576 ], [ 13.4216, 33.1344, 20.0776 ], [ 3.42016, -25.4716, 16.8689 ], [ 1.68181, -26.4408, 17.1728 ], [ 4.55269, -27.1276, 16.9559 ], [ -0.185913, 17.9485, 2.53425 ], [ 1.43154, 17.1211, 2.6219 ], [ -0.696265, 19.144, 0.966078 ], [ 1.42462, 1.3394, 12.822 ], [ 1.37448, 0.458971, 11.1885 ], [ 2.30865, 0.014472, 14.0615 ], [ -34.1171, 53.2013, -28.8696 ], [ -32.6625, 53.8815, -29.3713 ], [ -33.8067, 52.3131, -27.5645 ], [ 5.53358, 51.1558, -16.418 ], [ 4.76655, 52.3216, -14.9476 ], [ 4.10461, 49.8273, -16.1379 ], [ -35.6194, 40.4283, 3.14747 ], [ -34.5798, 39.5724, 1.66948 ], [ -37.1466, 41.3012, 2.77332 ], [ 18.1683, 35.6797, 17.8609 ], [ 17.2656, 36.2129, 16.3513 ], [ 18.7418, 33.9317, 17.837 ], [ -16.6941, -12.4801, 8.78472 ], [ -16.7512, -12.1301, 7.03174 ], [ -18.2648, -12.7551, 9.16684 ], [ -45.4174, 2.95066, 20.5602 ], [ -45.6058, 1.76295, 18.973 ], [ -44.8575, 4.55131, 20.0907 ], [ -21.8065, -14.154, 35.3469 ], [ -21.0571, -15.8975, 35.4431 ], [ -22.9498, -14.0183, 33.9867 ], [ 16.7314, 14.5615, 30.7778 ], [ 17.2284, 12.8662, 30.186 ], [ 15.6408, 15.2337, 29.7762 ], [ -22.0891, -2.02112, 32.9482 ], [ -21.4034, -3.6916, 33.2142 ], [ -23.7963, -2.27592, 32.458 ], [ 42.0686, 7.58401, 35.9283 ], [ 41.5233, 5.68371, 35.5513 ], [ 43.4804, 7.032, 36.7903 ], [ -7.72951, -30.4916, -7.05606 ], [ -6.68096, -31.5769, -5.5924 ], [ -9.1572, -31.3057, -7.71074 ], [ 53.2687, -18.8195, -12.6279 ], [ 54.9365, -18.8455, -11.566 ], [ 52.1944, -20.2528, -12.0487 ], [ 9.68203, 0.351322, 10.1353 ], [ 9.47609, -0.487654, 11.8558 ], [ 8.07229, 1.18777, 9.77227 ], [ -34.2033, -3.0311, 45.9573 ], [ -34.0115, -4.00876, 44.4805 ], [ -33.0387, -3.61767, 47.1565 ], [ 12.4241, -7.13137, -9.49783 ], [ 10.9543, -7.7088, -8.17016 ], [ 12.7301, -8.18296, -10.9721 ], [ 20.8997, 17.0317, 11.755 ], [ 20.701, 18.7971, 12.136 ], [ 21.5338, 16.7934, 10.0457 ], [ 10.3068, 22.4191, -9.55416 ], [ 8.81235, 21.7419, -8.81977 ], [ 10.995, 20.8972, -10.1079 ], [ 21.9748, 46.5915, 30.0734 ], [ 20.8341, 45.6753, 31.2263 ], [ 22.0809, 45.6487, 28.5519 ], [ -6.56882, 7.01183, 2.62188 ], [ -7.50343, 8.63507, 2.09833 ], [ -7.91347, 5.7668, 3.28779 ], [ 16.0134, -21.9509, 12.4761 ], [ 15.4756, -22.6597, 10.9233 ], [ 14.8879, -21.7238, 13.9131 ], [ 0.196067, 16.6663, 39.9293 ], [ -0.16242, 15.5907, 41.6105 ], [ -1.18748, 16.5828, 38.9428 ], [ 42.2547, 44.0846, 0.425689 ], [ 43.5344, 45.226, 0.105869 ], [ 41.7869, 43.8951, 2.16888 ], [ 22.9749, 13.8558, -29.2405 ], [ 24.1959, 12.4088, -28.2625 ], [ 21.3566, 13.0901, -30.0886 ], [ -16.0333, 43.1562, 2.33388 ], [ -17.3642, 41.8293, 2.24998 ], [ -16.1382, 44.0033, 4.0092 ], [ 9.57639, -29.6196, 32.3632 ], [ 10.9424, -30.632, 33.3759 ], [ 9.47603, -27.8375, 32.9368 ], [ 2.19738, 35.5146, 3.05227 ], [ 0.965045, 35.0078, 4.33941 ], [ 1.44494, 35.0779, 1.64007 ], [ -6.94851, -11.4102, 12.8404 ], [ -6.13133, -12.5623, 11.4354 ], [ -5.76562, -9.9833, 12.3702 ], [ -4.8854, 6.06517, 18.4733 ], [ -3.34852, 5.65552, 19.583 ], [ -4.44902, 5.36372, 16.768 ], [ 25.4775, -14.2056, -2.83481 ], [ 24.8753, -15.8636, -1.97122 ], [ 26.9162, -14.7017, -3.81848 ], [ 23.2088, 5.75171, 47.0729 ], [ 22.7467, 5.28536, 48.6976 ], [ 24.2754, 4.49731, 46.3498 ], [ 16.7082, 25.9175, 48.6809 ], [ 18.3975, 26.4349, 49.3544 ], [ 16.8598, 24.1796, 48.2078 ], [ -16.4171, 10.4987, 22.5224 ], [ -14.4936, 10.8813, 22.3552 ], [ -16.6213, 10.5694, 24.6141 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6012087490409735208043124661682298300747513803292020452989326624297557768486001134324795021530749711559968893266730550112176630485082182370615542691411146
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.00016634, -0.0325869, -0.0564315 ], [ -0.00017276, 0.0002242, 0.00870102 ], [ 0.00030405, 0.0374697, 0.0423217 ], [ -0.00206607, -0.0114378, -0.0813449 ], [ -0.0022396, 0.00418926, 0.00848573 ], [ 0.00152593, 0.00169472, 0.0714797 ], [ 0.0445477, 0.0493451, 0.0313777 ], [ -0.0475123, -0.0365199, -0.0263589 ], [ 0.00505996, -0.0129515, 0.00802877 ], [ 0.0213497, 0.0414204, 0.0256584 ], [ -0.0292599, 0.0041727, 0.0136962 ], [ 0.0155778, -0.0363204, -0.0423605 ], [ 0.0486116, 0.0144743, 0.0588472 ], [ -0.0407561, -0.00437204, -0.0341543 ], [ -0.0152309, -0.00707279, -0.0156375 ], [ -0.00483178, 0.0027125, -0.0507883 ], [ -0.0130944, -0.0239631, 0.00918858 ], [ -0.00437534, 0.0153094, 0.0395885 ], [ 0.00644877, -0.046296, -0.0549477 ], [ -0.0564157, 0.02223, 0.0251076 ], [ 0.0456805, 0.0240606, 0.0387964 ], [ 0.00682197, 0.00033966, 0.015445 ], [ 0.0114398, 0.0126719, -0.0194542 ], [ -0.0118354, -0.00296353, 0.00196916 ], [ 0.0127603, -0.0644376, 0.00422342 ], [ 0.00381411, 0.0291533, 0.0455874 ], [ -0.0165931, 0.0340986, -0.0424895 ], [ -0.136951, -0.00058549, 0.0391568 ], [ 0.141253, 0.0107144, -0.0438987 ], [ -0.0102376, -0.00669087, -0.00049171 ], [ -0.0463767, -0.0767724, 0.107989 ], [ -0.0107617, 0.0654973, -0.0622643 ], [ 0.0494477, 0.00824667, -0.0411906 ], [ 0.0819004, 0.0854213, 0.143096 ], [ -0.121961, 0.0324204, -0.00511725 ], [ 0.0460264, -0.118842, -0.139408 ], [ 0.107291, 0.0488505, 0.00109938 ], [ -0.0459714, -0.00727762, 0.0282099 ], [ -0.0564813, -0.043511, -0.0314747 ], [ -0.0196058, -0.0251598, -0.00608596 ], [ 0.0121168, 0.0105076, 0.00259609 ], [ 0.0295231, 0.0230013, -0.0010158 ], [ 0.0429812, -0.0172381, 0.0371162 ], [ 0.0057248, 0.0346863, -0.0643856 ], [ -0.0403845, -0.0143469, 0.0270474 ], [ 0.0145767, 0.0943513, 0.0402376 ], [ 0.0362886, -0.0524513, -0.016991 ], [ -0.0525447, -0.0455487, -0.0132271 ], [ -0.0290941, -0.0306762, 0.0180576 ], [ -0.00675959, 0.00487324, 0.00269517 ], [ 0.0368249, 0.0241072, -0.0259548 ], [ 0.0167507, 0.0953711, 0.0780581 ], [ 0.0187315, -0.0319959, -0.0738597 ], [ -0.0244121, -0.0568384, 0.00103254 ], [ -0.00094098, -0.113142, 0.0541326 ], [ -0.0321008, 0.0747365, -0.0193125 ], [ 0.0307277, 0.0280387, -0.029834 ], [ 0.00599404, 0.0147237, -0.0448113 ], [ -0.0141539, -0.00794199, 0.00077402 ], [ 0.00870627, -0.00293107, 0.0357971 ], [ 0.0456546, -0.0343787, 0.100454 ], [ -0.0530552, -0.0195202, -0.0294534 ], [ -0.00449568, 0.0285599, -0.0737919 ], [ -0.0091098, 0.00503528, 0.0103994 ], [ 0.00859169, 0.00489685, -0.0107707 ], [ 0.00017209, -0.0144322, -0.00635928 ], [ -0.0140162, 0.0495783, 0.0791317 ], [ -0.0220818, 0.0124988, -0.0450804 ], [ 0.0348826, -0.0662733, -0.0358467 ], [ 0.0616985, -0.0370488, 0.0516921 ], [ 0.0114525, -0.018061, 0.00380728 ], [ -0.0616785, 0.0474455, -0.0605078 ], [ 0.204506, 0.0933048, -0.0144544 ], [ -0.172143, -0.0769784, 0.0093988 ], [ -0.0102724, -0.0150534, 0.00371832 ], [ 0.0571965, 0.0214344, 0.0108862 ], [ 0.0290366, 0.00454494, -0.00343517 ], [ -0.0825693, -0.0200315, -0.0130516 ], [ -0.0437619, -0.0884191, -0.0589756 ], [ 0.00303319, 0.0640559, -0.00627343 ], [ 0.0386148, 0.0218921, 0.0576193 ], [ 0.155944, -0.0649222, -0.0058207 ], [ -0.040868, 0.0752795, 0.0224383 ], [ -0.125631, -0.0152793, -0.00762642 ], [ 0.0659998, 0.0427662, -0.0239543 ], [ -0.0593614, -0.0180599, 0.0320493 ], [ -0.002507, -0.0277043, -0.00329423 ], [ -0.03596, -0.0765989, -0.00778791 ], [ 0.0441144, 0.0312447, 0.00327155 ], [ -0.0164334, 0.0519054, 0.0107664 ], [ -0.0439966, 0.0316238, -0.0263606 ], [ 0.0099503, 0.0074552, -0.0131462 ], [ 0.0270189, -0.0371459, 0.0377184 ], [ 0.0186307, -0.0351381, 0.00797129 ], [ 0.00323572, 0.00022859, 0.0146321 ], [ -0.0194919, 0.0381263, -0.0214136 ], [ -0.112191, 0.0637247, -0.11054 ], [ 0.0899579, 0.0382321, -0.0253468 ], [ 0.0315648, -0.0982476, 0.136544 ], [ -0.0773105, -0.00740855, 0.0651338 ], [ 0.0397744, -0.00939315, -0.0448156 ], [ 0.0464109, 0.0186371, -0.025724 ], [ 0.0565351, -0.026927, -0.027541 ], [ -0.052813, 0.0263376, 0.0432737 ], [ -0.0117914, 0.00216919, -0.0189791 ], [ -0.0110581, 0.00756898, 0.0140363 ], [ 0.0168149, -0.00957383, -0.00824493 ], [ -0.00456906, 0.00077765, -0.00802236 ], [ 0.121413, 0.024737, -0.0212612 ], [ 0.00734359, -0.00239341, -0.0188702 ], [ -0.128781, -0.0211927, 0.0413959 ], [ -0.0280504, -0.0628802, -0.0255076 ], [ 0.0147907, 0.0353026, 0.0464441 ], [ 0.0135176, 0.0321041, -0.0270387 ], [ 0.0262294, -0.0228246, 0.0145032 ], [ -0.0154374, 0.0195849, 0.00272916 ], [ -0.0195364, -0.00267669, -0.0197012 ], [ 0.108979, -0.0758833, 0.0919925 ], [ -0.0117353, 0.015037, 0.00921775 ], [ -0.101321, 0.0550169, -0.096297 ], [ -0.00730447, 0.0282096, 0.00663209 ], [ 0.0159257, -0.0135912, -0.00125074 ], [ -0.0145221, -0.00109711, -0.0118878 ], [ -0.049382, -0.0621207, -0.0339267 ], [ -0.0038457, 0.0593506, 0.0100977 ], [ 0.0481567, 0.00143624, 0.0300784 ], [ 0.0866761, -0.00562876, 0.0745559 ], [ -0.0553289, 0.0348124, -0.0608344 ], [ -0.0269171, -0.0240116, -0.011381 ], [ 0.0253137, -0.0216233, 0.0226334 ], [ -0.0368441, -0.0004736, -0.0162422 ], [ 0.00805643, 0.0177896, 0.00665905 ], [ -0.00532472, -0.0255285, 0.0340459 ], [ 0.0135361, 0.0203088, -0.0282619 ], [ 0.00329046, 0.00066398, -0.0112494 ], [ -0.030972, 0.0308148, -0.0109843 ], [ 0.00846434, -0.0112092, -0.0179523 ], [ 0.0159258, -0.0195259, 0.0195621 ], [ -0.0471656, -0.00081925, 0.0565046 ], [ 0.0532971, 0.00798862, -0.068181 ], [ -0.0182546, -0.00904011, 0.00779708 ], [ 0.00482846, -0.00610236, 0.00580304 ], [ -0.00457596, 0.00404027, -0.00343062 ], [ -0.00298238, 0.00564302, -0.00112019 ], [ -0.0187912, 0.024239, -0.00209179 ], [ -0.0166782, 0.00176119, 0.0167049 ], [ 0.0327148, -0.0330669, -0.0111929 ], [ -0.0117247, 0.00303138, 0.034941 ], [ 0.0100622, 0.010139, -0.0236993 ], [ 0.000714, -0.011645, -0.00635801 ], [ -0.050956, 0.0178996, 0.00780016 ], [ 0.0214792, -0.0346389, 0.00977134 ], [ 0.0168578, 0.0306967, -0.0207662 ], [ 0.0517708, 0.0155197, 0.00727748 ], [ -0.0241457, -0.00932824, -0.00712858 ], [ -0.0220537, -0.0115938, -0.0160593 ], [ 0.0507898, -0.00398707, 0.103275 ], [ 0.00070745, 0.0116579, -0.0354788 ], [ -0.0696107, -0.0100465, -0.0527203 ], [ -0.0358844, -0.0460615, -0.00602187 ], [ 0.0448578, 0.0255167, 0.00599923 ], [ 0.00517132, 0.0194554, 0.00898164 ], [ -0.014597, -0.0336575, -0.00470172 ], [ -0.0460899, 0.0260195, -0.0314938 ], [ 0.051633, 0.00815712, 0.0264154 ], [ -0.00566206, -0.0003432, 0.0210814 ], [ 0.011659, 0.0191687, 0.0114216 ], [ -0.00269648, -0.0232742, -0.0253893 ], [ 0.0250058, 0.0059068, 0.0329487 ], [ -0.0350714, 0.0252132, -0.0227221 ], [ 0.0151037, -0.0185261, -0.00402515 ], [ 0.0362458, 0.00918066, 0.0955749 ], [ 0.00670214, 0.00801816, 0.00591474 ], [ -0.0436398, -0.0226798, -0.102864 ], [ 0.0607472, -0.0118865, -0.070485 ], [ -0.0397213, 0.0250224, 0.0528811 ], [ -0.0262377, -0.00645625, 0.0224636 ], [ 0.042607, -0.0151268, -0.00551002 ], [ -0.0423808, 0.0139253, -0.0227298 ], [ -0.00148572, 0.00535205, 0.0246531 ], [ -0.00266134, -0.0349419, 0.0292098 ], [ 0.00075862, 0.0346794, -0.0279714 ], [ 0.0064855, 0.00069904, -0.00692318 ], [ 0.00904134, 0.0299171, -0.040918 ], [ -0.0143016, -0.0242069, 0.0378092 ], [ 0.0132896, -0.0148212, 0.00265947 ], [ 0.0197272, 0.00883901, 0.00519639 ], [ -0.0209081, -0.00755547, -0.00378462 ], [ -0.00290907, 0.00304848, -0.00154196 ], [ 0.054106, 0.0151368, 0.0592993 ], [ -0.0577448, -0.0125789, -0.00046859 ], [ 0.0115186, -0.00277409, -0.0656667 ] ]
null
[]
null
null
null
-1,103.44958
null
0.059661
0.22525
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:17:58
246488132189366007121273089708451907184240317093975623884028560685689156877475716066876945350438973422827118925386989978494282963356018785263600940155561
PO_2464881321893660071212730
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
5954175502397981186211558921575091193746589363441455166620880804032819492311340136063787796987998448103404608029165442626738650183455004835382343480863728
CO_5954175502397981186211558
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 23.98081, 0, 0 ], [ -0.000001, 23.98081, 0 ], [ -0.000001, -0.000001, 23.98081 ] ]
[ [ 22.4931, 18.8965, 7.0458 ], [ -0.285963, 18.2249, 5.81571 ], [ 21.0435, 17.7985, 6.90074 ], [ 14.0768, 23.0554, 19.4779 ], [ 15.6644, 23.9275, 19.3047 ], [ 13.0671, 0.259367, 20.4767 ], [ 14.1786, 18.3563, 21.8315 ], [ 14.2994, 17.4688, 20.2859 ], [ 14.4223, 20.1012, 21.3797 ], [ 9.05333, 17.1857, 8.30105 ], [ 10.6331, 16.994, 9.17005 ], [ 8.30534, 18.6801, 9.01352 ], [ 17.1033, 9.25086, 8.56637 ], [ 16.0448, 10.7219, 8.36655 ], [ 16.8414, 8.11982, 7.10897 ], [ 1.00941, 20.7497, 19.5677 ], [ 1.43583, 20.0374, 21.2331 ], [ 23.1518, 20.8053, 19.629 ], [ 4.82094, 13.6258, 7.71788 ], [ 5.9693, 14.7868, 8.51432 ], [ 3.87805, 12.9464, 9.09466 ], [ 11.3841, 2.52885, 22.0006 ], [ 12.0637, 4.02099, 22.8046 ], [ 10.4549, 1.61638, 23.3054 ], [ 20.2166, 5.43116, 10.8809 ], [ 18.7958, 6.92692, 10.9356 ], [ 22.0838, 5.76229, 10.9642 ], [ 4.52011, -0.076889, 3.7057 ], [ 5.03037, 0.159055, 5.40769 ], [ 6.14915, 23.6716, 2.84221 ], [ 19.5898, 24.0373, 13.1926 ], [ 18.7038, 23.5155, 11.76 ], [ 20.3436, 1.66324, 12.7127 ], [ 6.14839, 5.67128, 10.611 ], [ 7.66765, 6.61427, 10.628 ], [ 5.70383, 5.4353, 12.3967 ], [ 18.7697, 23.055, 1.45511 ], [ 18.3543, 0.80827, 1.05766 ], [ 20.4055, 23.1746, 2.33225 ], [ 9.6143, 1.83159, 16.8494 ], [ 10.4905, 2.51781, 15.419 ], [ 10.5265, 2.423, 18.3242 ], [ 20.9835, 4.02777, 5.90242 ], [ 21.918, 2.50302, 5.60416 ], [ 20.8064, 4.26719, 7.7388 ], [ 8.03301, 8.32973, 18.5161 ], [ 8.95241, 9.708, 17.7355 ], [ 7.00562, 7.62262, 17.1927 ], [ 15.0743, 17.1431, 8.44363 ], [ 15.223, 18.6795, 7.52903 ], [ 16.4768, 16.1474, 7.88179 ], [ 14.7313, 0.459119, 10.6318 ], [ 13.585, 23.2972, 11.3771 ], [ 14.3563, 2.08775, 11.4215 ], [ 23.0518, 23.408, 4.28147 ], [ 22.9108, 21.9792, 5.40284 ], [ 0.018936, 22.7745, 2.85067 ], [ 6.0734, 17.0326, 19.6305 ], [ 4.71742, 16.7761, 20.899 ], [ 7.55204, 17.2402, 20.6561 ], [ 8.80603, 13.1829, 15.8206 ], [ 10.2949, 14.0544, 15.1471 ], [ 7.79305, 14.3663, 16.6461 ], [ 9.91204, 9.82495, 4.23251 ], [ 10.0746, 11.5406, 3.77427 ], [ 8.49539, 9.14914, 3.50301 ], [ 7.12434, 1.21776, 8.10084 ], [ 6.79419, 2.82302, 8.95355 ], [ 6.85398, -0.117595, 9.34368 ], [ 5.06929, 3.78425, 15.6301 ], [ 3.98159, 3.53501, 17.0858 ], [ 6.73778, 3.22582, 16.205 ], [ 16.6257, 14.7066, 1.16022 ], [ 15.8344, 13.5983, 23.9405 ], [ 16.7825, 16.2772, 0.289171 ], [ 13.2831, 20.2128, 14.4394 ], [ 13.0352, 21.6319, 15.5844 ], [ 11.9734, 19.0276, 14.8812 ], [ 0.501144, 7.95497, 14.2762 ], [ 23.4904, 8.88912, 13.0032 ], [ -1.00451, 6.84002, 16.5189 ], [ 12.2308, 4.95097, 13.6514 ], [ 13.4323, 5.50607, 14.9336 ], [ 11.4873, 6.53504, 13.0151 ], [ 18.4982, 1.90896, 17.6594 ], [ 20.0723, 2.79912, 17.2292 ], [ 18.1673, 1.10051, 16.0398 ], [ 20.849, 8.96079, 21.2728 ], [ 19.3224, 9.97671, 21.1991 ], [ 20.7333, 8.15549, 22.8802 ], [ 19.8376, 21.5783, 20.3235 ], [ 19.5818, 23.2013, 19.5423 ], [ 19.2422, 21.7238, 22.0589 ], [ 1.94303, 7.4902, 7.37735 ], [ 1.39814, 6.40514, 6.0649 ], [ 3.35576, 6.67939, 8.21387 ], [ 16.2869, 7.31907, 16.3675 ], [ 17.3023, 8.66442, 15.5612 ], [ 17.376, 5.85878, 16.6313 ], [ 1.04966, 20.4999, 11.369 ], [ -0.182403, 20.5306, 9.99738 ], [ 0.319363, 19.3079, 12.5404 ], [ 19.3937, 14.8959, 5.47139 ], [ 18.6667, 14.8751, 3.76904 ], [ 20.8681, 13.8378, 5.4204 ], [ 11.8147, 1.61553, 6.53235 ], [ 12.8628, 1.09844, 7.94189 ], [ 10.1083, 1.68292, 7.26976 ], [ 1.05545, 17.7593, 23.4818 ], [ 1.8364, 16.9122, 0.865349 ], [ 0.385446, 16.4233, 22.3794 ], [ 10.4505, 9.09327, 10.6759 ], [ 11.2213, 10.7304, 10.9877 ], [ 10.698, 8.81213, 8.8991 ], [ 15.6514, 10.1725, 20.9531 ], [ 15.7632, 9.3798, 19.3043 ], [ 14.9054, 8.84194, 21.9922 ], [ 21.9748, 10.7165, 9.93754 ], [ 20.3638, 10.2272, 9.33317 ], [ 23.1492, 9.76994, 8.90603 ], [ 18.3215, 11.7489, 14.7109 ], [ 19.3562, 12.4105, 13.3588 ], [ 17.8903, 13.1881, 15.7539 ], [ 17.7538, 16.0885, 18.14 ], [ 19.3783, 16.1288, 19.0219 ], [ 17.6076, 17.7711, 17.5458 ], [ 9.41907, 23.4278, 1.78517 ], [ 9.61471, 21.6053, 1.42096 ], [ 10.3569, -0.173976, 3.30192 ], [ 6.6163, 21.2271, 11.1527 ], [ 6.98186, 21.2426, 12.9181 ], [ 4.8447, 20.9211, 10.9922 ], [ 18.075, 3.75911, 23.3896 ], [ 16.758, 4.62174, 0.331502 ], [ 17.3495, 3.47025, 21.7512 ], [ 13.522, 13.4146, 12.7184 ], [ 15.2573, 12.7822, 13.0011 ], [ 13.6185, 14.8531, 11.5967 ], [ 3.38584, 18.5444, 4.33765 ], [ 4.05841, 20.1373, 4.93865 ], [ 4.10765, 17.2365, 5.32343 ], [ 0.852922, 2.32767, 12.0806 ], [ 0.894981, 0.560777, 11.7122 ], [ 2.48725, 2.74027, 12.7561 ], [ -0.032133, 11.5837, 4.34903 ], [ 0.776734, 11.0915, 5.90166 ], [ 1.37055, 12.192, 3.30118 ], [ 5.38474, 8.67539, 23.583 ], [ 6.06164, 8.09126, 22.0097 ], [ 4.02182, 7.58976, 0.138892 ], [ 15.8059, 4.94362, 5.30421 ], [ 17.4015, 4.12901, 4.89932 ], [ 14.7532, 3.67529, 6.05744 ], [ 22.25, 7.15375, 2.01976 ], [ 21.8433, 6.08688, 3.43627 ], [ 22.7533, 8.794, 2.75476 ], [ 4.10543, 12.9283, 1.67289 ], [ 5.18428, 13.0528, 3.11941 ], [ 4.73044, 11.4674, 0.658168 ], [ 9.55513, 18.5946, 0.073104 ], [ 10.9857, 18.9249, 22.9241 ], [ 10.3764, 17.8259, 1.53745 ], [ -0.001385, 16.9488, 15.2292 ], [ 1.22242, 15.8788, 14.3944 ], [ 0.925282, 18.3809, 15.8954 ], [ 22.6244, 14.6404, 20.314 ], [ 22.456, 12.9052, 19.871 ], [ 23.821, 15.3402, 19.1266 ], [ 13.4327, 6.66463, 0.803615 ], [ 12.785, 8.06832, 1.7763 ], [ 13.933, 5.54866, 2.16731 ], [ 1.70163, 2.02054, 20.0444 ], [ 2.0167, 2.41963, 21.8106 ], [ 1.54402, 0.19138, 19.8694 ], [ 11.3784, 15.264, 4.05413 ], [ 10.8322, 15.6203, 5.80524 ], [ 13.0455, 15.9214, 3.92375 ], [ 2.25159, 4.10275, 0.554807 ], [ 0.998919, 5.35109, 1.1256 ], [ 3.0498, 3.24743, 1.97744 ], [ 7.9173, 20.9667, 16.0831 ], [ 8.83637, 22.3088, 16.948 ], [ 6.80999, 20.1749, 17.2957 ], [ 22.1074, 5.32351, 18.1345 ], [ 21.2178, 6.28995, 19.5245 ], [ 23.4683, 4.16209, 18.8462 ], [ 4.239, 12.7613, 13.3536 ], [ 5.97071, 12.3728, 13.8851 ], [ 3.14506, 11.7605, 14.4315 ], [ 14.9004, 21.1465, 4.43718 ], [ 14.6926, 22.4092, 5.67392 ], [ 16.2755, 21.8085, 3.38376 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
151061263623394422345860534948937084794135050505433025886400900551989711930018341501514418041472565590180488447275403364964887049180233092039767648368477
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.00531634, 0.00145139, -0.0106577 ], [ -0.00149103, 0.00313057, 0.0107461 ], [ -0.00231912, -0.00200874, -0.00429401 ], [ 0.00379941, 0.0051771, 0.00285992 ], [ -0.00115221, -0.00493955, -0.00276634 ], [ 0.00053073, -0.00097689, -0.0005998 ], [ -0.00565673, 0.00492246, 0.0148378 ], [ 0.0056499, -0.00966694, -0.0118026 ], [ 0.00429952, 0.00769643, -0.00730441 ], [ 0.00354205, -0.00786669, 0.00489631 ], [ 0.00011252, 0.003977, 0.00189449 ], [ -0.00313995, 0.00780656, 0.00579475 ], [ -0.00483067, -0.00319826, -0.010796 ], [ 0.00333227, -0.0085292, -0.00310144 ], [ -0.00327099, 0.00901437, 0.0139986 ], [ -0.00034227, 0.00170597, 0.00304749 ], [ -0.00100726, 0.00177262, -0.0111296 ], [ -0.0000568, 0.002358, 0.00211665 ], [ 0.00189083, 0.00735778, -0.010039 ], [ 0.00447387, -0.00284956, -0.00057011 ], [ -0.00275209, -0.00449338, 0.0090889 ], [ 0.00041252, 0.00195968, 0.00126608 ], [ -0.00519514, 0.00256973, -0.00140351 ], [ 0.0002373, -0.00223819, 0.00127093 ], [ -0.0355166, 0.0264197, -0.00375725 ], [ 0.0758167, -0.0508117, -0.00404174 ], [ -0.0369111, 0.0153292, 0.0135304 ], [ 0.00381962, -0.00548618, -0.0228489 ], [ 0.00590943, 0.0121391, 0.0180747 ], [ -0.00779229, 0.00202424, 0.00158413 ], [ 0.0200036, 0.0153791, 0.0184504 ], [ -0.0198174, -0.00746661, -0.0208963 ], [ 0.00010641, -0.00592046, -0.00103088 ], [ -0.0126956, -0.0126404, 0.00982004 ], [ 0.00981719, 0.0151465, 0.00158301 ], [ -0.00331909, 0.00160514, -0.0102176 ], [ 0.00385542, -0.00417691, 0.0057769 ], [ 0.00181931, 0.00257384, -0.00699155 ], [ -0.0112338, -0.00201674, 0.00059502 ], [ 0.0031685, -0.00705203, 0.0122051 ], [ 0.00599398, 0.00904579, -0.00657419 ], [ -0.00747567, 0.00075967, -0.00120098 ], [ -0.003295, 0.00259493, 0.00290544 ], [ 0.0032833, -0.00821592, -0.00082109 ], [ -0.00196514, 0.00277927, -0.00518019 ], [ 0.00239106, -0.00020865, -0.00305008 ], [ -0.00745556, -0.00171807, 0.00372043 ], [ -0.00053561, -0.00018645, 0.00129653 ], [ -0.00711739, -0.0127556, 0.0146841 ], [ -0.00016628, 0.0113364, -0.0113166 ], [ 0.00622337, -0.00332128, -0.00509237 ], [ 0.00343609, 0.025991, -0.00721587 ], [ -0.00937139, -0.0184009, 0.0133653 ], [ 0.00279487, -0.0092555, -0.00232107 ], [ -0.00007878, -0.00029343, -0.0135682 ], [ -0.00394782, -0.00736565, 0.0051747 ], [ 0.00701159, 0.00615928, 0.00977398 ], [ -0.0197952, -0.00487558, 0.0124376 ], [ 0.0200054, 0.00602881, -0.0181264 ], [ 0.00127757, -0.00048187, 0.00765506 ], [ 0.0353071, -0.0145566, -0.0210418 ], [ -0.0137405, -0.0120701, 0.00648466 ], [ -0.0170636, 0.0247356, 0.0192181 ], [ 0.0489683, -0.00618798, 0.0286791 ], [ 0.00013374, 0.0219648, -0.00531505 ], [ -0.0429096, -0.0155179, -0.0243557 ], [ -0.00202814, 0.00728767, -0.00073792 ], [ -0.00610693, -0.0027437, 0.00273309 ], [ 0.00467907, -0.00001992, 0.00450965 ], [ 0.0045155, 0.00357993, 0.0065816 ], [ 0.0008721, 0.00045022, -0.0071754 ], [ -0.00734456, -0.00450934, -0.00083815 ], [ -0.00034989, -0.00468808, 0.00450494 ], [ 0.00269903, -0.00135096, -0.00037369 ], [ -0.00439358, 0.00765835, -0.00723357 ], [ -0.00123108, 0.0060159, 0.00315262 ], [ 0.00212834, -0.0125336, -0.00116791 ], [ 0.00067297, 0.00880757, -0.00047594 ], [ -0.033993, -0.00514999, 0.0310303 ], [ 0.0073197, -0.0116924, 0.0250632 ], [ 0.0236712, 0.00556599, -0.0372106 ], [ 0.00199207, 0.00934342, 0.00113085 ], [ -0.00225386, 0.00345602, -0.00909423 ], [ 0.00861928, -0.0140801, -0.00023237 ], [ 0.00437492, 0.0101364, -0.00814099 ], [ -0.0100917, -0.00229068, 0.0134192 ], [ -0.00046469, -0.00724668, -0.00323054 ], [ -0.0054934, 0.00963332, -0.0126343 ], [ -0.00255232, -0.0064246, -0.00148296 ], [ 0.00564285, -0.00570415, 0.018406 ], [ -0.00311721, -0.0102614, 0.00513872 ], [ -0.00052435, 0.00300857, -0.00105371 ], [ 0.00608836, 0.00215135, -0.00488925 ], [ 0.00521607, 0.00802485, 0.00483548 ], [ -0.003305, -0.00868134, -0.00591602 ], [ -0.00354347, 0.00326401, 0.00501214 ], [ 0.0121916, -0.00268708, 0.00011329 ], [ -0.00639817, -0.0117384, 0.004177 ], [ -0.00498342, 0.0114724, -0.00232864 ], [ -0.00546867, 0.010023, -0.0082106 ], [ 0.0111792, -0.00699987, 0.00398041 ], [ -0.00000627, 0.00044708, -0.00026838 ], [ -0.00563118, 0.00611562, 0.0002259 ], [ 0.00199999, -0.00463035, 0.00843281 ], [ 0.00359447, -0.0054089, -0.0023789 ], [ 0.00306389, 0.00221213, -0.00171207 ], [ -0.00061334, -0.00226891, 0.00269744 ], [ -0.00040968, -0.00362561, -0.00517326 ], [ -0.00748326, -0.00604094, -0.0184775 ], [ 0.0119165, -0.0033601, 0.0142222 ], [ -0.00218489, 0.00716041, 0.0179751 ], [ 0.00456977, 0.00467604, -0.00266376 ], [ -0.00246724, -0.00554548, 0.00613195 ], [ -0.00060116, 0.00108834, -0.00316908 ], [ -0.00564452, -0.0103679, 0.00671058 ], [ -0.00253643, 0.0005039, -0.00020683 ], [ 0.00570637, 0.0103039, -0.0045198 ], [ 0.0196727, 0.00777899, 0.00214715 ], [ -0.0168278, -0.00418242, -0.00939528 ], [ -0.00060113, -0.0008925, 0.00844123 ], [ -0.00447906, 0.00754398, -0.0127466 ], [ 0.00524647, -0.00668644, 0.00706685 ], [ 0.00490423, 0.00531352, 0.00800048 ], [ 0.0113112, -0.0103327, 0.00579306 ], [ -0.00899444, -0.00585762, -0.00320285 ], [ -0.00224439, 0.0134621, -0.0079557 ], [ -0.00147191, -0.00244576, 0.00055587 ], [ -0.00296823, 0.00754505, -0.00154713 ], [ 0.00385636, -0.00223794, 0.00084664 ], [ 0.0049306, -0.0017319, -0.0279711 ], [ 0.00540503, 0.00014192, 0.0233476 ], [ -0.0158857, -0.00447464, 0.00410087 ], [ -0.00799432, 0.00272393, 0.00266612 ], [ 0.00774946, 0.00357393, -0.00623069 ], [ 0.00252402, -0.00079123, -0.00165281 ], [ 0.00691236, -0.00299692, -0.00669869 ], [ -0.0187814, 0.00746995, -0.00036874 ], [ 0.0095857, -0.00300295, 0.00354661 ], [ -0.00720882, 0.0105389, -0.00050583 ], [ -0.00267188, -0.00558782, -0.00915963 ], [ 0.00615404, -0.010703, 0.00939916 ], [ -0.00364738, 0.00346798, -0.0066612 ], [ 0.00179334, -0.00792541, 0.0034703 ], [ -0.00341171, 0.00176702, 0.00452744 ], [ -0.00465785, 0.00092558, 0.00084369 ], [ 0.00150392, -0.00046463, -0.00460357 ], [ 0.00029855, 0.00031107, -0.00172366 ], [ -0.00134163, 0.0013083, 0.0109088 ], [ 0.00166489, -0.00097589, -0.00817045 ], [ 0.00771523, -0.00599088, -0.00895368 ], [ 0.00925387, 0.0023274, -0.0132596 ], [ 0.00075564, 0.0043895, 0.00887702 ], [ -0.00973874, -0.00100311, 0.00109949 ], [ 0.0123471, 0.0140869, -0.0031683 ], [ -0.00938262, -0.00353348, 0.00784494 ], [ -0.00182546, -0.00661803, -0.00125788 ], [ 0.00028998, -0.00221873, -0.00533237 ], [ 0.00243576, 0.00110487, 0.00228508 ], [ -0.00434827, 0.0110504, 0.00771083 ], [ 0.010554, 0.00927266, 0.00230277 ], [ -0.00284059, -0.00980975, 0.00735824 ], [ -0.0096583, -0.00693321, -0.00754947 ], [ 0.0059923, 0.00231843, -0.00037699 ], [ 0.00152983, 0.00124145, 0.00301248 ], [ -0.00065456, -0.006542, 0.00610981 ], [ 0.00270967, 0.0111362, -0.00396375 ], [ 0.00242505, -0.0121015, 0.00136835 ], [ -0.0076074, -0.00289307, -0.00931446 ], [ 0.00045509, -0.00195426, 0.00525551 ], [ -0.00771087, 0.0016656, -0.00287801 ], [ 0.00170213, 0.0023014, 0.00623079 ], [ -0.00315024, 0.00468178, -0.0122529 ], [ -0.00125969, 0.0028721, 0.00011675 ], [ -0.00057199, -0.00061505, -0.00127035 ], [ -0.0141313, -0.00174446, 0.0168596 ], [ 0.00324909, 0.00274551, -0.0280877 ], [ 0.0126865, -0.00079857, 0.00048573 ], [ 0.0067678, 0.00652915, 0.0109839 ], [ -0.0020709, -0.0115915, 0.00117692 ], [ -0.00719752, 0.00147448, -0.0049976 ], [ 0.00572889, -0.00391161, 0.0060988 ], [ -0.010635, 0.00034354, -0.00768981 ], [ 0.00032383, -0.0008598, 0.00070124 ], [ 0.012449, 0.00802103, -0.00002879 ], [ 0.0176401, 0.00213955, -0.011816 ], [ -0.00757807, 0.00982682, -0.00289239 ], [ 0.00014094, -0.00097941, 0.00721805 ], [ -0.0142911, 0.00456698, -0.00385835 ], [ 0.00304629, -0.00748057, -0.00919117 ], [ 0.00908621, -0.0100333, -0.00993328 ], [ -0.00751338, 0.0135349, 0.00979512 ], [ -0.00214955, -0.00619483, 0.00110892 ] ]
null
[]
null
null
null
-1,103.9056
null
0.013294
0.091358
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:24:29
503991967069277088811123980452827887840324836861586741355643305551905670583499871976308087516520126562345612862922799439028331879729487599727894394883257
PO_5039919670692770888111239
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
5976885384784310064662666744832382925390682534954159726836837571071266533678665703263559398436390213524825538412534880600427184166387472318945132232017112
CO_5976885384784310064662666
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.45736, 0, 0 ], [ -0.000001, 24.45736, 0 ], [ -0.000001, -0.000001, 24.45736 ] ]
[ [ 24.8394, -2.30817, -36.7049 ], [ 23.3959, -2.89645, -37.2054 ], [ 25.1038, -2.51496, -34.7192 ], [ 51.5761, 49.4493, 1.30261 ], [ 53.0575, 50.3683, 0.893083 ], [ 51.5095, 47.7543, 1.39922 ], [ 13.5918, -0.225592, 16.6511 ], [ 13.8664, 1.13318, 17.8735 ], [ 15.2274, -0.932447, 16.6546 ], [ -3.07476, -8.37363, -2.63494 ], [ -1.73396, -9.55267, -2.44235 ], [ -2.88272, -6.62514, -2.90008 ], [ 6.10189, 34.5527, 19.7649 ], [ 5.80509, 32.9195, 18.6976 ], [ 5.70526, 33.5969, 21.455 ], [ -8.31321, 11.6349, 6.20606 ], [ -8.80379, 13.3899, 6.47925 ], [ -8.75534, 11.463, 4.28168 ], [ 44.5006, 29.6628, 12.0524 ], [ 46.2208, 28.8631, 11.7282 ], [ 43.4372, 27.91, 12.326 ], [ 1.64136, -36.4827, 6.26607 ], [ 2.67027, -37.9946, 5.77297 ], [ 2.08831, -36.0183, 7.90094 ], [ 32.7964, -34.6184, 17.6072 ], [ 32.0637, -36.087, 18.676 ], [ 33.3437, -35.5194, 16.3795 ], [ 10.5187, -29.3313, -24.9028 ], [ 12.0045, -29.8938, -23.9649 ], [ 9.33345, -30.2686, -24.1028 ], [ -11.6051, 5.21779, 7.9274 ], [ -10.6208, 6.27896, 8.87285 ], [ -12.4571, 4.23492, 9.43933 ], [ -9.6651, 29.413, 49.2737 ], [ -11.1057, 28.781, 49.796 ], [ -7.88456, 28.6814, 49.372 ], [ 9.7721, -31.3557, -16.957 ], [ 8.93826, -31.8437, -18.8699 ], [ 8.85087, -31.9497, -15.4734 ], [ 26.6758, 13.2454, 36.0268 ], [ 24.9099, 13.1353, 37.1448 ], [ 27.8953, 12.1808, 36.3 ], [ 2.97277, 3.00208, 5.88803 ], [ 4.3347, 2.14426, 6.63954 ], [ 2.39301, 1.9571, 4.71626 ], [ -34.0833, 24.6748, 32.3713 ], [ -32.6725, 24.2447, 31.647 ], [ -34.8458, 26.266, 31.8353 ], [ -32.6198, 14.5366, 22.9118 ], [ -33.5406, 15.402, 21.401 ], [ -30.6819, 14.9049, 22.3218 ], [ -21.098, 63.5909, -22.3092 ], [ -21.9788, 62.9275, -21.0118 ], [ -21.4488, 62.4696, -23.558 ], [ 68.7003, 20.876, 36.7308 ], [ 67.7401, 22.288, 36.9116 ], [ 69.1294, 20.4348, 38.3963 ], [ 59.0156, -12.7911, 1.66196 ], [ 58.281, -14.02, 0.543633 ], [ 60.57, -12.7686, 1.51478 ], [ 29.5227, 17.8587, -12.4534 ], [ 29.6647, 18.9075, -10.7971 ], [ 28.3511, 16.6113, -12.1989 ], [ -15.1785, 5.62254, 65.1902 ], [ -14.0464, 4.75089, 66.5316 ], [ -17.0249, 4.98902, 65.686 ], [ 10.7544, 0.470969, 1.89621 ], [ 10.6008, 0.585022, 3.6571 ], [ 11.133, -1.32181, 1.27612 ], [ 44.1982, 1.04632, 30.4856 ], [ 45.0401, 2.77293, 31.2856 ], [ 45.735, -0.124064, 30.4006 ], [ -4.02059, 62.2244, 32.5948 ], [ -5.39283, 61.3663, 32.3107 ], [ -2.81211, 61.3517, 31.9177 ], [ 3.19802, 30.7686, 14.0278 ], [ 4.4745, 31.9885, 12.9856 ], [ 2.20374, 30.1008, 12.6852 ], [ -11.6166, 17.0588, 19.4554 ], [ -13.0228, 15.9774, 19.425 ], [ -12.0696, 18.1658, 20.9576 ], [ 24.9766, 36.6351, 47.5096 ], [ 23.8744, 34.97, 47.9217 ], [ 25.3862, 36.3059, 45.7957 ], [ 7.21256, 27.206, 23.4475 ], [ 7.80368, 26.8744, 21.8938 ], [ 8.26641, 26.432, 24.5735 ], [ 1.38503, -27.902, 17.5219 ], [ 0.956832, -27.7378, 19.1812 ], [ 3.25719, -28.458, 17.9345 ], [ 0.894734, 19.814, 1.56182 ], [ 1.72623, 18.0408, 1.56527 ], [ 0.940411, 19.9258, 3.26893 ], [ 0.750791, 2.90708, 10.8364 ], [ 1.09407, 2.71398, 8.98029 ], [ 0.540579, 1.16355, 11.1049 ], [ -34.731, 53.0707, -29.4224 ], [ -34.8747, 54.9721, -30.3252 ], [ -34.3622, 53.5844, -27.6186 ], [ 9.33604, 58.0111, -18.3094 ], [ 10.7898, 57.1044, -17.8776 ], [ 9.8372, 58.7334, -19.906 ], [ -40.6892, 40.818, 2.99516 ], [ -39.7341, 39.2708, 3.12123 ], [ -42.6826, 40.372, 2.47016 ], [ 14.9936, 33.8328, 17.9928 ], [ 16.2784, 34.0843, 17.0934 ], [ 13.6105, 34.1058, 17.1695 ], [ -18.3345, -14.8961, 11.0769 ], [ -17.696, -15.0851, 9.29379 ], [ -16.7346, -14.1217, 12.1549 ], [ -44.2944, 3.2783, 17.5636 ], [ -44.1494, 1.68762, 16.851 ], [ -45.1887, 4.64673, 16.1566 ], [ -19.9209, -16.5606, 28.9858 ], [ -18.0603, -16.4903, 29.7037 ], [ -20.48, -18.2846, 29.5209 ], [ 14.6834, 18.3354, 26.1556 ], [ 14.9299, 18.0432, 28.0357 ], [ 15.5792, 16.9836, 25.2751 ], [ -18.4411, 0.010636, 33.3683 ], [ -16.6495, -0.390429, 32.8704 ], [ -19.5887, -1.4237, 34.1465 ], [ 40.6362, 8.41767, 35.4626 ], [ 42.4065, 7.21961, 35.6648 ], [ 41.1102, 9.69809, 34.0567 ], [ -2.78583, -30.7831, -8.07039 ], [ -1.18167, -30.555, -7.85373 ], [ -2.86189, -32.6825, -9.04845 ], [ 59.0589, -21.4985, -12.7154 ], [ 58.9317, -20.6551, -11.4963 ], [ 57.3007, -22.0689, -12.9232 ], [ 9.47509, -1.69891, 19.7171 ], [ 10.8357, -2.08453, 18.783 ], [ 10.1624, -2.37414, 21.5819 ], [ -32.4868, -1.85129, 47.4687 ], [ -31.3228, -2.38166, 45.953 ], [ -33.1449, -3.3134, 48.2507 ], [ 10.0725, -13.8716, -10.2128 ], [ 9.97975, -15.7662, -9.28628 ], [ 11.6423, -14.1941, -11.0039 ], [ 19.7825, 18.5883, 7.67997 ], [ 19.9661, 19.2595, 9.45178 ], [ 20.586, 16.7781, 8.1968 ], [ 17.0491, 20.4326, -6.61443 ], [ 16.0391, 18.833, -6.66916 ], [ 18.7706, 19.9499, -7.35018 ], [ 23.481, 46.1676, 30.4653 ], [ 22.6673, 44.5888, 31.0404 ], [ 24.6335, 46.4704, 31.9032 ], [ -8.81115, 10.3367, 0.800648 ], [ -8.90369, 11.639, -0.336552 ], [ -8.4146, 8.90627, -0.306988 ], [ 17.012, -23.4215, 12.6018 ], [ 16.2563, -23.552, 10.7767 ], [ 15.6822, -23.9491, 13.8633 ], [ -2.71035, 13.497, 38.4168 ], [ -3.27312, 12.0318, 39.4769 ], [ -3.22321, 13.7227, 36.8126 ], [ 46.909, 45.8763, -2.4897 ], [ 47.45, 46.1466, -0.747759 ], [ 45.8089, 47.0794, -2.47867 ], [ 24.2636, 8.15291, -29.9288 ], [ 25.5556, 7.37148, -31.251 ], [ 24.1347, 6.76705, -28.8281 ], [ -14.0851, 47.3622, 6.80607 ], [ -12.6925, 47.9498, 7.55609 ], [ -14.4004, 45.6736, 7.58993 ], [ 6.39469, -29.5703, 41.2173 ], [ 6.64921, -31.5473, 41.9679 ], [ 7.22424, -28.4764, 42.3417 ], [ -1.82592, 30.3051, 6.29117 ], [ -0.176646, 29.4357, 6.3394 ], [ -1.46513, 31.9425, 5.34038 ], [ -9.47549, -7.80746, 6.75919 ], [ -10.9687, -7.01558, 7.36294 ], [ -7.90613, -6.61753, 7.0056 ], [ -4.13907, 9.19496, 15.8221 ], [ -3.19337, 8.48421, 17.0388 ], [ -4.55084, 7.24722, 14.7763 ], [ 21.7008, -15.9952, 1.03838 ], [ 21.8561, -17.5389, 0.224869 ], [ 20.1675, -15.1389, 1.17695 ], [ 23.3886, 4.00263, 47.5251 ], [ 21.8266, 3.35213, 48.0269 ], [ 24.5662, 2.76355, 47.8223 ], [ 19.1749, 26.1041, 49.5951 ], [ 19.789, 25.6254, 51.3894 ], [ 18.3949, 24.2703, 48.8771 ], [ -18.1282, 8.12974, 24.383 ], [ -17.9437, 6.26477, 24.1834 ], [ -19.0638, 7.92165, 26.0767 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4906153722978562775584023172675626037840242435085167044580135919685251233611092998234915982569355227028616372540073667281384067764368804336696065719773456
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.140099, 0.0532467, 0.0900194 ], [ -0.120874, -0.0495779, -0.0247621 ], [ -0.0140831, 0.00160528, -0.0656851 ], [ -0.0355018, 0.0882669, 0.00999512 ], [ 0.0190578, -0.0148913, -0.0126959 ], [ 0.0160714, -0.0768007, -0.00503767 ], [ -0.0032204, 0.0204895, -0.00033315 ], [ -0.0102446, 0.00365556, -0.00407059 ], [ 0.0147754, -0.0285664, 0.00794978 ], [ -0.0506211, -0.0293176, 0.00442797 ], [ 0.0195979, 0.00719848, 0.00487264 ], [ 0.022804, 0.0153484, -0.00194497 ], [ -0.0278728, -0.0923309, 0.00011704 ], [ 0.013851, 0.0604141, 0.0209354 ], [ 0.0156102, 0.0388389, -0.0218997 ], [ -0.0235428, 0.0022221, -0.0614376 ], [ -0.00208681, 0.0001047, 0.00497402 ], [ 0.0210866, -0.00809416, 0.0568215 ], [ 0.00437391, -0.0812026, 0.0161653 ], [ -0.0271829, 0.0277123, -0.00017948 ], [ 0.0167237, 0.0519703, -0.00168349 ], [ -0.00006216, -0.0383643, -0.0507345 ], [ -0.0160008, 0.0213246, 0.0133729 ], [ 0.0103069, 0.00818192, 0.0419537 ], [ -0.0725998, 0.0431424, 0.155191 ], [ 0.00977709, 0.0364921, -0.0168844 ], [ 0.0582806, -0.0745969, -0.128941 ], [ 0.0504838, 0.0416322, -0.0366929 ], [ 0.0127294, 0.00213375, 0.00290986 ], [ -0.0599658, -0.0379255, 0.0312786 ], [ -0.0590095, -0.0685291, 0.0160756 ], [ 0.0479755, 0.0425165, 0.0279906 ], [ 0.00856091, 0.0259006, -0.0425582 ], [ 0.135566, 0.0682964, -0.0606121 ], [ -0.0764108, -0.0653995, 0.0439969 ], [ -0.0552337, -0.0135704, 0.0156683 ], [ -0.012219, -0.00205427, -0.0324984 ], [ 0.0102402, 0.0133945, 0.0585323 ], [ -0.0014835, 0.00291946, -0.0205886 ], [ -0.165529, 0.099457, 0.00364857 ], [ 0.0747234, -0.00766486, -0.0346906 ], [ 0.085766, -0.0933344, 0.0328392 ], [ 0.00796606, 0.0770789, 0.0625026 ], [ 0.0275461, -0.0189332, 0.0235185 ], [ -0.0353727, -0.0626137, -0.0839835 ], [ -0.116165, 0.0313877, 0.075586 ], [ 0.110053, -0.018612, -0.0695885 ], [ 0.0228134, 0.00214494, -0.00504638 ], [ 0.0433043, 0.0510495, -0.0696335 ], [ 0.0144225, -0.0267402, 0.0384968 ], [ -0.0509256, -0.0108122, 0.0245026 ], [ 0.0575659, 0.0807063, -0.0209912 ], [ -0.0379328, -0.0245969, 0.0795471 ], [ -0.0135372, -0.0411236, -0.0639956 ], [ 0.0276074, -0.0440864, -0.0235961 ], [ -0.0407618, 0.0612567, -0.00161679 ], [ 0.0141289, -0.0202676, 0.0220242 ], [ -0.212961, -0.00274661, 0.0281586 ], [ -0.00463086, -0.00250852, -0.00263325 ], [ 0.221598, -0.0027178, -0.0277942 ], [ 0.0446422, 0.0731103, 0.0291176 ], [ -0.00097657, -0.0360258, -0.0463082 ], [ -0.0371035, -0.0395978, 0.00819637 ], [ -0.0144329, -0.0332267, 0.0501431 ], [ -0.0302502, 0.0235494, -0.0371944 ], [ 0.0468657, 0.00686455, -0.010914 ], [ 0.0117458, -0.026258, -0.0529292 ], [ -0.00038561, -0.0183557, 0.022716 ], [ -0.013565, 0.0447283, 0.0294323 ], [ 0.0727562, 0.0408876, 0.030103 ], [ -0.0376062, -0.0623405, -0.0387453 ], [ -0.0338451, 0.0171583, 0.00583591 ], [ 0.0239688, 0.132787, 0.0863004 ], [ -0.114465, -0.0606676, -0.0280757 ], [ 0.10671, -0.0651125, -0.0543974 ], [ 0.0412084, 0.0540987, -0.0228667 ], [ -0.0306222, -0.0316331, 0.029021 ], [ -0.0111084, -0.0165712, -0.00590105 ], [ 0.0162583, 0.0406898, 0.0455389 ], [ -0.0238122, -0.0208497, -0.0124837 ], [ 0.00729373, -0.0201252, -0.0337729 ], [ -0.0439074, -0.0567245, 0.0148856 ], [ 0.0343218, 0.0583311, -0.00196049 ], [ 0.00986867, -0.00478215, -0.0144049 ], [ -0.0721722, 0.050871, 0.0342243 ], [ 0.0236319, -0.0188191, -0.0739972 ], [ 0.047253, -0.0305936, 0.0405955 ], [ 0.0856561, -0.0246302, -0.02878 ], [ -0.0410621, 0.0161935, 0.057946 ], [ -0.0430269, 0.0103494, -0.0385194 ], [ 0.0366987, -0.0659854, -0.0531597 ], [ -0.0213076, 0.0394653, -0.0208663 ], [ -0.0125333, 0.0249568, 0.0726253 ], [ -0.0005132, 0.0133055, -0.0499455 ], [ 0.00160229, 0.0216447, 0.0282674 ], [ -0.00355141, -0.0347358, 0.0308759 ], [ -0.00753674, 0.0903457, -0.0103026 ], [ 0.0184508, -0.0746168, 0.037647 ], [ -0.0095384, -0.0141499, -0.0246526 ], [ -0.0236177, 0.0122441, -0.00688937 ], [ 0.0233147, -0.0286946, 0.0180318 ], [ -0.00719231, 0.0128276, -0.00629165 ], [ -0.0607607, 0.00164818, -0.00976315 ], [ -0.0109527, -0.00873177, -0.0143294 ], [ 0.0637685, -0.00080739, 0.0248965 ], [ -0.0472121, -0.0588729, 0.176403 ], [ 0.154682, 0.028517, -0.109209 ], [ -0.108997, 0.0312921, -0.0683661 ], [ 0.0572864, 0.0206526, 0.00478729 ], [ -0.00955855, 0.00416768, 0.0377045 ], [ -0.0455762, -0.0292542, -0.0338986 ], [ -0.0191112, 0.0868381, -0.0136052 ], [ -0.00063147, -0.0320485, -0.0193598 ], [ 0.0310374, -0.0523331, 0.0264476 ], [ 0.0395895, -0.0242721, 0.0321666 ], [ -0.0425747, 0.0040763, -0.0170472 ], [ 0.00259588, 0.0207165, -0.00912079 ], [ 0.0129967, -0.00072924, 0.0286368 ], [ -0.00725275, -0.00135276, -0.03313 ], [ -0.002184, -0.00411978, 0.00101576 ], [ -0.033236, -0.024657, 0.0226417 ], [ -0.0264429, -0.0168633, 0.00302032 ], [ 0.0567871, 0.0420555, -0.0274705 ], [ 0.0760013, -0.0060963, -0.0322162 ], [ -0.0651716, 0.0456707, -0.0116791 ], [ -0.0174695, -0.0412195, 0.0389128 ], [ -0.140863, -0.0879821, -0.0609464 ], [ 0.134506, 0.0274346, 0.0227149 ], [ -0.00006892, 0.0605023, 0.0335948 ], [ -0.00588142, -0.194494, -0.272164 ], [ -0.0141217, 0.19331, 0.280046 ], [ 0.0206924, -0.00175333, -0.0103863 ], [ -0.0378456, -0.0101339, 0.127713 ], [ 0.0682482, -0.0103919, -0.0555498 ], [ -0.0371755, 0.0226681, -0.0733817 ], [ 0.0519785, 0.00844229, -0.0577546 ], [ -0.0522174, 0.00333024, 0.0420075 ], [ -0.00065361, -0.0221052, 0.011151 ], [ -0.00719818, -0.0789015, 0.0397452 ], [ -0.0151074, 0.0573847, -0.0236668 ], [ 0.0188454, 0.0100482, -0.0200518 ], [ 0.0457004, -0.0603363, 0.0561468 ], [ -0.0158642, 0.00758444, -0.0226322 ], [ -0.0370047, 0.0463661, -0.0351289 ], [ 0.028194, -0.0346747, -0.019275 ], [ 0.0154165, 0.0309237, 0.00151334 ], [ -0.0372292, 0.00081827, 0.0244222 ], [ 0.0249347, -0.00664453, 0.03484 ], [ -0.011331, 0.0133508, -0.00964961 ], [ -0.0113551, 0.00012498, -0.0202029 ], [ 0.00839416, -0.0625845, 0.0234841 ], [ 0.00353126, 0.0559355, -0.036844 ], [ -0.0131074, 0.00476985, 0.0217096 ], [ -0.0221497, -0.0137882, -0.0261492 ], [ 0.00604401, -0.00089424, 0.0458116 ], [ 0.0125237, 0.0193248, -0.0266813 ], [ 0.0468081, 0.0154134, 0.0893984 ], [ -0.00554401, -0.0025255, -0.0306728 ], [ -0.0388115, -0.00935559, -0.0708303 ], [ 0.0869032, -0.0817217, 0.0265759 ], [ 0.0140272, -0.022546, -0.00759388 ], [ -0.0980892, 0.104702, -0.0208829 ], [ 0.0532993, -0.0180936, -0.0626502 ], [ -0.0467978, 0.0356719, 0.0411768 ], [ -0.00621052, -0.0217772, 0.0260819 ], [ -0.0901179, -0.0494407, -0.0169716 ], [ 0.0797619, 0.0250478, 0.0386324 ], [ 0.00404531, 0.0100558, -0.0194073 ], [ -0.0197539, -0.0939605, 0.0220709 ], [ 0.00039797, 0.0765525, -0.0356306 ], [ 0.0237933, 0.0182516, 0.0207243 ], [ 0.0319446, 0.0271404, -0.0179615 ], [ -0.0202165, 0.0169846, -0.00317183 ], [ -0.0126009, -0.044487, 0.0194272 ], [ 0.0601379, 0.0325426, -0.0123152 ], [ -0.0206605, 0.00486881, 0.00888217 ], [ -0.0375199, -0.0351454, 0.00359118 ], [ -0.0738669, -0.0613041, -0.0928266 ], [ 0.0547438, -0.0212223, 0.0687286 ], [ 0.0165397, 0.0831102, 0.022212 ], [ 0.0463594, 0.0395105, 0.0220662 ], [ -0.0103244, -0.0328493, -0.0169357 ], [ -0.0321034, -0.00142516, -0.00541488 ], [ -0.00291, 0.0547712, -0.0262757 ], [ -0.0336758, -0.0241238, 0.0120088 ], [ 0.0350624, -0.0347852, 0.012731 ], [ 0.00365094, -0.0706548, 0.0192604 ], [ -0.0217376, 0.020988, -0.0395447 ], [ 0.00761757, 0.0648697, 0.0232754 ], [ -0.0138189, -0.0437034, 0.0287209 ], [ 0.010137, 0.0190275, -0.0142412 ], [ 0.00892967, 0.0236159, -0.0223717 ] ]
null
[]
null
null
null
-1,103.29259
null
0.0713
0.340579
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:37:37
6144956952776774967583101922031371602489433170395856067502722870189064922556103074799177489928046429533184380239006920790751573576436422386844341028925569
PO_6144956952776774967583101
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
6023443799446687699816371703946203286936343271025120374603300563990920139224939915308144105449169363117399976667821259110298664538387258715432397852451277
CO_6023443799446687699816371
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.95723, 0, 0 ], [ -0.000001, 24.95723, 0 ], [ -0.000001, -0.000001, 24.95723 ] ]
[ [ 5.46649, 4.83423, 22.392 ], [ 7.48249, 6.05444, 22.1149 ], [ 4.17431, 5.98504, 22.0804 ], [ 17.0614, 1.36971, 1.56285 ], [ 15.5072, 1.35293, 0.734461 ], [ 17.0171, 3.16434, 2.46538 ], [ 19.3255, 18.9818, 0.862111 ], [ 18.548, 20.3338, 2.49749 ], [ 18.6642, 20.1357, -0.493667 ], [ 18.1451, 22.1779, 4.51341 ], [ 17.4237, 24.0749, 3.32015 ], [ 16.489, 21.5762, 5.31241 ], [ 5.54848, -0.128478, 8.00991 ], [ 4.56857, 0.231789, 6.57742 ], [ 5.23124, 22.3826, 8.17462 ], [ 17.8727, 16.0341, 9.49544 ], [ 19.0544, 17.49, 9.34339 ], [ 16.2772, 16.8366, 8.96167 ], [ 10.6701, 17.3333, 1.81808 ], [ 12.962, 16.8082, 1.53416 ], [ 9.65054, 16.2243, 2.61991 ], [ -0.020798, 20.5845, 6.6909 ], [ 0.02108, 22.4211, 6.19002 ], [ -0.842167, 19.9129, 5.31661 ], [ 17.6244, 12.6268, 5.51644 ], [ 18.5817, 12.8608, 7.01753 ], [ 15.5858, 12.1669, 6.3315 ], [ 22.0638, 12.6793, 16.5644 ], [ 20.6214, 11.4918, 16.1773 ], [ 21.9616, 14.2401, 15.5452 ], [ 1.25098, 6.85785, 11.6292 ], [ 2.15186, 5.30109, 11.7734 ], [ 1.36227, 7.05817, 9.65201 ], [ 16.3019, 0.60662, 20.1376 ], [ 17.4699, 2.08158, 20.2626 ], [ 14.778, 0.183397, 21.422 ], [ 4.50194, 1.64008, 17.9768 ], [ 3.3067, 0.752158, 19.0482 ], [ 5.6664, 2.53509, 18.9327 ], [ 1.51407, 0.263946, 4.87036 ], [ 2.12186, 0.025592, 3.3296 ], [ 0.312561, 1.91389, 4.5949 ], [ 4.88605, 11.039, 3.60408 ], [ 4.2773, 9.48735, 4.4958 ], [ 5.14291, 12.5752, 4.74471 ], [ 11.7946, 6.60943, 5.52954 ], [ 11.1175, 7.80039, 3.99303 ], [ 10.587, 5.14604, 5.27189 ], [ 14.1997, 1.54495, 11.1676 ], [ 13.2743, 0.052557, 10.1241 ], [ 15.6049, 0.898982, 11.8859 ], [ 12.2889, 11.9635, 7.45132 ], [ 11.2983, 10.575, 7.45171 ], [ 11.2655, 13.7774, 9.59985 ], [ 21.2477, 20.132, 10.975 ], [ 20.5148, 21.2534, 12.0228 ], [ 21.447, 20.6213, 9.13374 ], [ 23.8726, 17.4719, 14.7601 ], [ 1.04336, 18, 15.203 ], [ 22.9707, 18.7274, 13.8175 ], [ 5.92794, 12.5918, 22.2613 ], [ 5.11382, 14.348, 21.8067 ], [ 5.52499, 12.6643, -0.810423 ], [ 13.8042, 20.1802, 6.41617 ], [ 12.6548, 21.2665, 7.55331 ], [ 12.1505, 19.3829, 4.04379 ], [ 8.01833, 22.8669, 15.5952 ], [ 7.01734, -0.590176, 16.1256 ], [ 8.2972, 22.1414, 17.1544 ], [ 4.87231, 2.95832, 12.8116 ], [ 4.9384, 1.71224, 11.5235 ], [ 4.31147, 2.63512, 14.3903 ], [ 10.4648, 15.1613, 11.7109 ], [ 11.5327, 14.823, 13.3163 ], [ 7.63534, 14.7694, 12.5713 ], [ 20.4907, 9.26227, 9.09484 ], [ 18.9163, 10.2554, 8.84848 ], [ 21.7569, 10.2888, 9.80824 ], [ 0.387929, -0.710894, 21.4334 ], [ 24.096, 0.403814, 22.4539 ], [ -1.1098, 23.2528, 19.6392 ], [ 22.1616, 9.86357, 22.1652 ], [ 21.763, 10.9793, 20.8362 ], [ 23.9138, 9.68785, 22.431 ], [ 18.2507, 6.53488, 19.4978 ], [ 18.15, 6.83042, 17.7839 ], [ 19.4293, 7.62461, 20.5412 ], [ 4.85159, 19.3078, 8.30884 ], [ 5.63223, 19.487, 10.1345 ], [ 3.00275, 18.991, 8.43771 ], [ 23.0807, 19.7799, 19.7748 ], [ 22.8964, 19.2249, 17.8593 ], [ 21.3089, 19.7876, 20.0105 ], [ 10.6362, 21.1857, 10.9239 ], [ 9.32393, 22.276, 11.6868 ], [ 10.5426, 19.2865, 11.1454 ], [ 13.8482, 16.0408, 19.8383 ], [ 14.1837, 15.0773, 21.2644 ], [ 12.0379, 15.1678, 18.7901 ], [ 9.40397, 1.37819, 4.78817 ], [ 8.51702, 1.19356, 6.28792 ], [ 9.38291, -0.170882, 3.91036 ], [ 9.93305, 20.105, 20.6616 ], [ 10.2839, 21.0156, 22.3757 ], [ 11.2896, 19.1095, 20.3885 ], [ 11.0356, 6.24974, 22.5346 ], [ 12.3939, 6.79385, 23.5217 ], [ 11.7382, 7.03973, 20.8762 ], [ 2.34207, 6.6942, 6.49837 ], [ 1.24523, 5.81743, 5.45333 ], [ 4.13839, 6.0214, 6.39931 ], [ 9.03753, 22.1426, 0.328388 ], [ 9.50379, 20.3853, 0.583901 ], [ 7.3313, 21.5565, 0.235833 ], [ 9.79091, 9.79306, 2.16535 ], [ 9.95912, 9.60629, 0.324914 ], [ 7.29946, 9.93783, 2.26231 ], [ 17.5767, 9.42956, 14.2419 ], [ 16.3573, 10.7457, 13.9081 ], [ 18.5436, 9.23703, 12.5887 ], [ 17.615, 20.2972, 21.0789 ], [ 16.3115, 19.4191, 20.5221 ], [ 16.5765, 22.1448, 21.0404 ], [ 2.00846, 10.4556, 15.2351 ], [ 1.91455, 9.38403, 13.7424 ], [ 0.362324, 11.1749, 15.029 ], [ 9.56602, 12.2876, 18.535 ], [ 8.88104, 12.4095, 20.1312 ], [ 10.0455, 10.6263, 18.2537 ], [ 6.12803, 13.869, 14.7799 ], [ 5.10143, 12.9829, 16.1206 ], [ 7.7972, 13.5996, 15.6705 ], [ 15.2317, 14.7273, 0.132808 ], [ 15.4628, 13.0828, 0.370579 ], [ 16.7396, 15.6567, 0.258403 ], [ 2.34971, 9.05015, 20.5073 ], [ 2.41233, 9.8824, 18.4347 ], [ 3.78732, 10.1397, 21.0644 ], [ -0.209056, 12.1338, 7.94781 ], [ 0.693747, 10.6628, 8.93228 ], [ -0.92386, 11.3018, 6.43896 ], [ 3.57044, 20.8549, -0.33777 ], [ 2.84117, 21.827, 23.4029 ], [ 2.03991, 19.5157, -0.076916 ], [ 7.85231, 15.2642, 5.47847 ], [ 7.16572, 16.7385, 6.26678 ], [ 9.30471, 15.0664, 6.23327 ], [ 21.7886, 2.53624, 23.8187 ], [ 20.5244, 1.40841, -0.737993 ], [ 21.2388, 3.56113, 22.4169 ], [ 23.5859, 6.14394, 3.07767 ], [ 23.2257, 7.69835, 2.23183 ], [ 23.1081, 5.03749, 1.4628 ], [ 13.0057, 6.874, 17.8754 ], [ 12.1942, 5.52444, 16.6391 ], [ 14.6727, 6.87275, 17.0135 ], [ 21.3187, 3.56724, 11.1134 ], [ 23.027, 3.65833, 11.0303 ], [ 20.7205, 5.2887, 11.5664 ], [ 12.4739, 0.980151, 24.0687 ], [ 10.6811, 0.413129, 24.2715 ], [ 12.4856, 2.73418, 24.0062 ], [ 5.26569, 17.3951, 20.6364 ], [ 6.88977, 18.0183, 20.0193 ], [ 5.15127, 18.8707, 21.6406 ], [ 24.2174, 17.4363, -0.158618 ], [ 22.3671, 17.5726, -0.609573 ], [ 0.118291, 17.975, 23.117 ], [ 21.7751, 11.2548, 2.53599 ], [ 22.2437, 11.7525, 0.848916 ], [ 19.9701, 11.2758, 2.61453 ], [ 5.49461, 1.36599, 1.19711 ], [ 6.74964, 1.80683, 2.28202 ], [ 5.47565, 2.52014, -0.36578 ], [ 15.2699, 9.2389, 23.6745 ], [ 16.2762, 8.27235, 22.5751 ], [ 15.8995, 8.82656, 0.467792 ], [ 4.50244, 18.5893, 13.9948 ], [ 5.10023, 20.2621, 13.8872 ], [ 5.65485, 17.1368, 14.1873 ], [ 16.8071, 7.26278, 3.68442 ], [ 17.9237, 8.78378, 4.7705 ], [ 15.2627, 6.79524, 4.65485 ], [ 10.68, 4.36261, 14.0756 ], [ 9.6027, 3.09216, 14.4165 ], [ 11.9629, 3.28001, 12.9232 ], [ 15.2433, 14.7102, 13.7419 ], [ 16.3179, 15.4296, 12.136 ], [ 15.788, 15.3583, 15.1863 ], [ 19.0452, -0.415729, 13.7292 ], [ 19.4959, 24.2319, 15.3221 ], [ 20.37, 0.494695, 12.6922 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3989774674861859277408287744853146266566439682949116489154173977343260544082172942328534555664437924383579758773255387711251843003760692348423071007736543
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.121252, 0.025011, -0.00833045 ], [ -0.0829163, -0.054706, 0.0196329 ], [ -0.0275831, 0.0287713, -0.012632 ], [ 0.0324006, 0.0632765, 0.0508645 ], [ -0.0378134, -0.0123419, -0.0159835 ], [ 0.00909659, -0.0565016, -0.0233284 ], [ -0.0493064, 0.059871, 0.0162464 ], [ 0.0324109, -0.0331769, -0.0235891 ], [ 0.0160469, -0.0334659, 0.0150125 ], [ -0.0542561, 0.0515479, -0.0385596 ], [ 0.0278854, -0.0596413, 0.0392269 ], [ 0.0219609, 0.00737379, -0.0101669 ], [ 0.0134513, -0.0930682, 0.0420136 ], [ -0.0229046, 0.00364419, -0.0180027 ], [ 0.00699264, 0.0800824, -0.015352 ], [ -0.0128501, 0.0351593, -0.00124181 ], [ -0.0109101, -0.0222967, 0.013211 ], [ 0.0148959, -0.0105774, -0.00745322 ], [ 0.149863, 0.081653, -0.0477246 ], [ -0.0905128, -0.014541, 0.00518553 ], [ -0.0336003, -0.0609992, 0.0451325 ], [ 0.0115016, 0.0505139, 0.0279502 ], [ 0.00952774, -0.0276819, 0.0111543 ], [ -0.0220714, -0.0286918, -0.0396301 ], [ -0.0898667, -0.0389026, 0.0201382 ], [ 0.00538826, 0.0156775, 0.00166924 ], [ 0.0621383, 0.0208449, -0.0293954 ], [ -0.025387, -0.0157249, -0.0110797 ], [ 0.0257197, 0.0327754, -0.00121174 ], [ -0.00094218, -0.0182748, 0.0117479 ], [ -0.0110624, 0.0154834, -0.0671953 ], [ 0.0175719, -0.00950332, 0.013373 ], [ -0.0019329, -0.00685421, 0.053209 ], [ -0.0270097, -0.0228746, 0.0238427 ], [ -0.0394546, -0.0210425, 0.0155367 ], [ 0.0550974, 0.048895, -0.0353636 ], [ -0.0227766, -0.029879, -0.0334319 ], [ 0.00379936, 0.00870214, 0.00590528 ], [ 0.0135251, 0.0207784, 0.0319111 ], [ -0.0995955, 0.0894808, 0.0793286 ], [ 0.0441452, -0.0166402, -0.100424 ], [ 0.048502, -0.0699785, 0.012569 ], [ 0.00229903, -0.00489968, 0.0132419 ], [ 0.00061594, 0.0377545, -0.00497644 ], [ 0.00117143, -0.0421362, -0.0203454 ], [ -0.0503516, -0.00072049, -0.0544192 ], [ 0.0168164, -0.0243974, 0.0431248 ], [ 0.035484, 0.0256378, 0.00922291 ], [ -0.107207, -0.0239273, -0.0732673 ], [ 0.0430397, 0.0582659, 0.0464368 ], [ 0.0612996, -0.0345115, 0.0323036 ], [ 0.0326724, 0.113974, 0.0434143 ], [ -0.0382485, -0.0598491, 0.00152912 ], [ 0.0119859, -0.0306423, -0.00715854 ], [ 0.0394519, -0.0597777, -0.0799801 ], [ -0.0420768, 0.0638246, 0.0276654 ], [ 0.0002946, 0.00401934, 0.049024 ], [ 0.0841227, 0.00999334, 0.0456318 ], [ -0.0943759, -0.016303, -0.0340596 ], [ 0.0149611, 0.00560844, -0.0169213 ], [ -0.0380134, 0.0492095, 0.045272 ], [ 0.0295601, -0.0372723, 0.00118478 ], [ 0.0150951, -0.0104447, -0.0432909 ], [ -0.0683775, 0.00383501, -0.0359997 ], [ 0.0233094, -0.033257, -0.0337924 ], [ 0.0300922, 0.00900751, 0.0623462 ], [ -0.0291634, 0.0450516, -0.0291082 ], [ 0.00728025, -0.0176074, -0.0111876 ], [ 0.0162338, -0.0267886, 0.0401905 ], [ 0.023645, 0.048461, -0.0674011 ], [ -0.00422923, -0.0196443, -0.0004847 ], [ -0.0236521, -0.0327182, 0.0621499 ], [ -0.0504162, -0.0231548, 0.0264794 ], [ -0.0144667, 0.00434433, -0.0491299 ], [ 0.0613183, -0.0121266, -0.00992524 ], [ -0.0483062, -0.0120707, 0.00358696 ], [ 0.031969, -0.0150328, 0.00409972 ], [ 0.0103583, 0.0223764, 0.00154968 ], [ -0.0829215, -0.00536367, -0.0538991 ], [ 0.0332461, -0.0277577, -0.029702 ], [ 0.0636769, 0.0273935, 0.0870788 ], [ -0.0398035, -0.0183034, 0.0203033 ], [ 0.0136594, 0.0160213, -0.0148289 ], [ 0.025426, 0.00132824, -0.0173196 ], [ 0.0199752, -0.00506509, 0.0841948 ], [ 0.0131934, 0.0226085, -0.0374442 ], [ -0.0148187, -0.0174717, -0.0407975 ], [ 0.0223993, 0.0210344, 0.0576898 ], [ -0.0369515, -0.0186002, -0.0586038 ], [ 0.0195209, 0.00933393, 0.00015602 ], [ -0.00257596, -0.00825507, -0.082943 ], [ 0.0262124, 0.00488464, 0.0519126 ], [ -0.0265254, 0.00471823, 0.0246611 ], [ -0.00579014, -0.0142486, -0.00578965 ], [ 0.0176507, -0.0332807, -0.00012028 ], [ -0.00921957, 0.0465242, 0.00501079 ], [ -0.0870416, -0.00194888, -0.0930709 ], [ -0.0001055, -0.027155, 0.0343259 ], [ 0.0881149, 0.0270717, 0.0578673 ], [ 0.0283915, 0.0296747, -0.029999 ], [ -0.0251256, -0.0157829, 0.0357873 ], [ 0.00016294, -0.0190594, -0.00486643 ], [ -0.0454418, 0.0666742, 0.0488769 ], [ -0.0190753, -0.0211429, -0.0493847 ], [ 0.0615726, -0.046074, -0.0119852 ], [ -0.0112166, 0.0152618, -0.0612863 ], [ 0.0209304, 0.0161983, 0.0320649 ], [ -0.0168046, -0.0327501, 0.0260536 ], [ 0.0820934, 0.0170869, 0.0356126 ], [ -0.0254785, -0.0186148, -0.0362341 ], [ -0.0510253, 0.00597526, 0.00162919 ], [ 0.00248363, -0.0252064, 0.00097699 ], [ 0.0312162, -0.00353422, 0.0137366 ], [ -0.0348693, 0.0283491, -0.00478053 ], [ -0.0894065, 0.00258394, -0.0293247 ], [ 0.00403201, -0.00082964, 0.0209201 ], [ 0.0818596, 0.00983388, 0.017444 ], [ 0.0251123, -0.00622574, -0.032669 ], [ 0.00024596, 0.00272501, 0.00068824 ], [ -0.0239653, 0.00260518, 0.0374765 ], [ 0.0207771, 0.139698, 0.0247065 ], [ -0.0764974, -0.0766074, -0.0362542 ], [ 0.0632799, -0.0614688, -0.00367497 ], [ -0.00241901, 0.0043286, -0.00504014 ], [ 0.0176016, -0.0176001, 0.00368444 ], [ -0.0121622, 0.0162615, 0.018977 ], [ 0.0120325, 0.0388659, -0.0492523 ], [ -0.0263149, 0.00175213, 0.0489896 ], [ 0.0167603, -0.0372294, -0.00641485 ], [ 0.0530034, -0.00701018, 0.0322908 ], [ -0.00742047, 0.0103391, -0.0414125 ], [ -0.0216307, 0.00232553, -0.00797148 ], [ -0.046514, 0.0985132, -0.0203472 ], [ 0.0139026, -0.0905611, 0.0167323 ], [ 0.0305267, 0.0131009, 0.00717559 ], [ 0.0310403, 0.0569132, -0.0797859 ], [ -0.0170622, -0.048374, 0.0733201 ], [ -0.0195693, -0.0136933, 0.00615938 ], [ 0.0262936, -0.0588329, 0.0220828 ], [ -0.0289409, 0.0530748, -0.0398496 ], [ 0.00863345, 0.0101125, 0.0146995 ], [ -0.0283032, -0.0916133, 0.0463742 ], [ -0.0280082, 0.0506126, -0.044277 ], [ 0.0561625, 0.0487917, 0.00563094 ], [ -0.111406, 0.017603, -0.0505935 ], [ -0.0111947, 0.0073261, 0.00029258 ], [ 0.113915, -0.0306751, 0.0542545 ], [ 0.0400642, 0.0355215, -0.0163735 ], [ -0.0404613, -0.0250919, 0.0135137 ], [ -0.00131531, -0.00378665, 0.00409457 ], [ -0.0153028, -0.054347, -0.074317 ], [ -0.00253781, 0.0246619, 0.0152948 ], [ 0.0163171, 0.0208098, 0.0612273 ], [ 0.00844911, -0.0347046, -0.0555275 ], [ 0.00283978, 0.0347167, 0.0268114 ], [ -0.0265903, 0.01198, 0.0223238 ], [ -0.0722694, 0.0152802, 0.0130105 ], [ 0.063685, 0.0112288, -0.00340119 ], [ 0.0123906, -0.0304047, -0.012424 ], [ -0.0202325, -0.0455661, 0.00086171 ], [ 0.0320531, 0.00753442, -0.00043841 ], [ -0.0129948, 0.0377714, -0.00922655 ], [ 0.0187032, 0.00657355, -0.018137 ], [ 0.00322915, -0.020715, -0.00811084 ], [ -0.0279116, 0.0117789, 0.0305765 ], [ 0.00807379, 0.0131062, -0.0644875 ], [ 0.0305669, 0.00746836, 0.0208095 ], [ -0.0362648, -0.0231902, 0.0416577 ], [ 0.0136306, -0.00318225, -0.00233362 ], [ -0.00599487, 0.0011896, 0.0034658 ], [ -0.00187163, 0.00628261, 0.00237588 ], [ -0.0557756, -0.0014578, -0.0739764 ], [ 0.0467211, 0.0229502, 0.0347353 ], [ 0.00397378, -0.0176654, 0.0402702 ], [ -0.00275044, 0.00406136, 0.0470828 ], [ 0.0115127, -0.01021, -0.0165561 ], [ -0.00910253, -0.00023952, -0.0221861 ], [ -0.0236291, -0.0313306, -0.00695362 ], [ 0.0249698, 0.010916, 0.0127223 ], [ -0.0109064, 0.0318203, 0.00738463 ], [ 0.0348249, 0.0511274, 0.0385743 ], [ -0.0576465, -0.0670762, -0.0426572 ], [ 0.0123577, 0.0146578, -0.00307441 ], [ 0.092709, 0.00836484, -0.0484936 ], [ -0.0595259, -0.0502646, 0.0194064 ], [ -0.0267668, 0.0387281, 0.0303677 ], [ -0.00989027, -0.0247887, -0.126665 ], [ -0.0231298, -0.0209828, 0.0542903 ], [ 0.0361521, 0.0415247, 0.0809647 ], [ -0.0056199, 0.0164448, -0.109259 ], [ 0.0282039, -0.00775995, 0.0797912 ], [ -0.0268806, -0.00656682, 0.0307454 ] ]
null
[]
null
null
null
-1,102.81018
null
0.059705
0.177211
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:18:24
5517559688246586568714131645714363809714390029576107921531535702506676882325290377556064043048137336234565958451636341315697660622331656952262700446019970
PO_5517559688246586568714131
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
6030725889439706859211942353280733243107797307748628240715332860687273550323360123100257365823490555270917970107941576349811589485746582508576410471501446
CO_6030725889439706859211942
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 23.95001, 0, 0 ], [ -0.000001, 23.95001, 0 ], [ -0.000001, -0.000001, 23.95001 ] ]
[ [ 20.0848, 2.98473, -32.1396 ], [ 19.5165, 4.29984, -30.8155 ], [ 19.0985, 1.38063, -31.9246 ], [ 48.5401, 46.7027, 9.48828 ], [ 49.6764, 45.4572, 9.07622 ], [ 47.1734, 45.9108, 8.49207 ], [ 10.4159, 0.450341, 14.7627 ], [ 10.8599, -1.3128, 14.8695 ], [ 8.76308, 0.699132, 15.3729 ], [ -5.24015, -9.83203, -0.112231 ], [ -4.59513, -8.32938, -1.33384 ], [ -6.95171, -9.10288, 0.419759 ], [ 8.99319, 28.8395, 21.5626 ], [ 9.68976, 30.0707, 22.3712 ], [ 10.4794, 28.6779, 20.175 ], [ -2.81867, 13.9805, 8.77888 ], [ -2.36671, 13.4223, 6.9855 ], [ -1.86997, 15.2309, 9.27138 ], [ 38.4865, 22.6782, 11.0989 ], [ 39.6897, 23.4478, 9.77425 ], [ 38.1354, 20.8941, 10.395 ], [ 0.933043, -22.7663, 14.2714 ], [ 1.05181, -23.9435, 12.7295 ], [ -0.61311, -22.5238, 15.0176 ], [ 30.1522, -34.6504, 18.1296 ], [ 31.3469, -35.6427, 19.5419 ], [ 30.5931, -32.8315, 17.8048 ], [ 7.51077, -28.2428, -24.2768 ], [ 8.93548, -29.265, -24.4661 ], [ 6.28653, -29.1684, -23.0423 ], [ -12.2747, 1.63692, 4.97635 ], [ -14.0603, 1.80138, 4.40261 ], [ -11.5982, 2.84221, 3.9699 ], [ -10.8181, 29.5423, 49.5182 ], [ -10.7724, 28.2849, 48.0697 ], [ -9.01634, 29.8687, 49.7989 ], [ 13.5866, -29.2003, -16.2673 ], [ 14.5372, -30.9875, -16.2604 ], [ 11.7061, -29.6887, -15.8036 ], [ 25.6091, 16.2742, 34.325 ], [ 27.3226, 16.7455, 33.4765 ], [ 26.4343, 15.2917, 35.631 ], [ -0.217189, 2.26902, -1.45285 ], [ 1.42744, 2.77966, -2.19776 ], [ -0.272592, 0.619894, -0.170056 ], [ -26.9651, 23.5916, 28.9584 ], [ -25.5594, 23.083, 28.0516 ], [ -28.3658, 22.5042, 28.7088 ], [ -31.0458, 9.05972, 22.5088 ], [ -31.4332, 9.1716, 20.7829 ], [ -30.5565, 10.8782, 23.1282 ], [ -20.0423, 59.978, -17.617 ], [ -18.3984, 60.3139, -17.5439 ], [ -20.3998, 59.3477, -19.2253 ], [ 64.8924, 22.3099, 39.5152 ], [ 63.5398, 22.3335, 37.9296 ], [ 65.9306, 20.83, 38.8792 ], [ 54.297, -22.5786, 4.20614 ], [ 53.102, -21.2398, 4.95607 ], [ 53.5672, -22.7976, 2.47825 ], [ 33.1908, 19.0228, -13.5196 ], [ 32.5812, 17.0079, -13.6441 ], [ 33.5579, 19.2506, -11.7158 ], [ -10.0014, 6.9086, 60.6712 ], [ -10.6413, 5.12128, 60.4339 ], [ -7.94292, 6.75459, 60.3983 ], [ 6.10552, 0.408756, -0.966359 ], [ 6.8578, -1.23832, -1.08055 ], [ 7.36325, 1.881, -1.53254 ], [ 44.4876, 5.73273, 20.1887 ], [ 43.2914, 6.59643, 21.1494 ], [ 45.9012, 4.71798, 21.3951 ], [ -3.11332, 59.2812, 27.9403 ], [ -3.54101, 60.6351, 26.5624 ], [ -0.971348, 59.7939, 27.5742 ], [ 7.69997, 38.0949, 9.95384 ], [ 7.00277, 38.4505, 11.4848 ], [ 9.07976, 36.8766, 10.2214 ], [ -16.9475, 18.2095, 18.6613 ], [ -18.4321, 19.0133, 18.2872 ], [ -17.0157, 18.959, 20.298 ], [ 33.4408, 33.1689, 49.7955 ], [ 34.3443, 31.7407, 49.4399 ], [ 31.4682, 32.6745, 49.8844 ], [ 13.8479, 33.4871, 17.7457 ], [ 14.2743, 34.9424, 16.883 ], [ 13.3234, 32.4114, 16.5958 ], [ -0.214287, -26.5125, 24.8325 ], [ -1.30794, -27.2674, 23.6947 ], [ 1.18539, -27.3917, 25.352 ], [ 2.35337, 13.0951, 0.870654 ], [ 3.30208, 11.4311, 0.808761 ], [ 1.93387, 14.0567, -0.545248 ], [ 5.2994, 2.94693, 15.9377 ], [ 3.50827, 3.06889, 15.6034 ], [ 5.43572, 4.47164, 17.2912 ], [ -35.3289, 51.5633, -29.4565 ], [ -35.7357, 50.249, -31.0126 ], [ -33.7903, 51.1478, -28.2216 ], [ 3.37354, 50.9425, -16.2049 ], [ 4.35748, 51.6304, -14.8272 ], [ 2.24075, 49.8814, -15.564 ], [ -33.9105, 36.0462, 2.54283 ], [ -33.0732, 34.8322, 1.61987 ], [ -35.6394, 35.6916, 2.74871 ], [ 21.8487, 34.201, 12.1974 ], [ 23.4081, 33.4067, 11.2896 ], [ 21.347, 35.6368, 10.9008 ], [ -12.6003, -20.6232, 9.9677 ], [ -12.7061, -21.3039, 8.14129 ], [ -11.6504, -22.0297, 10.9635 ], [ -43.9379, 6.34753, 20.8661 ], [ -44.6312, 7.6453, 19.3853 ], [ -42.1695, 5.66601, 20.9134 ], [ -20.4336, -15.1447, 34.617 ], [ -18.7834, -16.4953, 34.3341 ], [ -20.378, -13.6853, 33.3334 ], [ 15.6522, 14.2495, 31.1172 ], [ 17.6907, 14.5076, 31.6168 ], [ 15.38, 13.5633, 29.4516 ], [ -21.0015, -2.27547, 42.2813 ], [ -20.2585, -0.880916, 43.6078 ], [ -21.5787, -1.19788, 40.7103 ], [ 42.1938, 2.80734, 31.9847 ], [ 42.4939, 3.82818, 33.223 ], [ 43.817, 2.05172, 31.3329 ], [ -10.0551, -33.3544, -9.0125 ], [ -8.46479, -32.6358, -9.31377 ], [ -10.6602, -34.1201, -10.2623 ], [ 54.5353, -18.9751, -12.8418 ], [ 56.2075, -19.4816, -13.7018 ], [ 54.0541, -19.6224, -11.082 ], [ 15.9341, -1.58036, 4.4678 ], [ 14.7578, -0.563446, 3.89664 ], [ 15.0172, -2.47085, 5.757 ], [ -36.0528, -6.51526, 46.1449 ], [ -35.8641, -8.42787, 45.7572 ], [ -34.6871, -6.53783, 47.5426 ], [ 4.33866, -11.051, -10.5572 ], [ 5.22278, -11.2645, -8.91449 ], [ 4.19561, -12.6874, -11.4268 ], [ 18.8023, 17.5844, 14.0377 ], [ 19.3173, 17.2017, 12.3888 ], [ 20.4782, 17.891, 15.0847 ], [ 11.3205, 19.5867, -8.11793 ], [ 12.2521, 18.0865, -8.49262 ], [ 10.1696, 19.2243, -6.84052 ], [ 24.4577, 54.0968, 29.0554 ], [ 23.3772, 53.288, 28.2132 ], [ 25.0994, 53.042, 30.3536 ], [ -4.98472, 5.57156, 3.25428 ], [ -5.64668, 4.47837, 4.67634 ], [ -4.14929, 6.9828, 4.38105 ], [ 15.1129, -26.9155, 20.5429 ], [ 13.6366, -27.9636, 21.1592 ], [ 15.199, -26.5742, 18.7755 ], [ -4.08285, 18.5287, 45.1066 ], [ -3.32882, 18.6881, 43.576 ], [ -5.29986, 19.7075, 45.2506 ], [ 39.2823, 41.8795, 1.93794 ], [ 39.6925, 43.5503, 2.3561 ], [ 38.6742, 41.4172, 3.43792 ], [ 23.152, 17.724, -31.1282 ], [ 23.9964, 16.06, -30.8382 ], [ 24.2747, 19.1834, -30.8435 ], [ -20.2996, 41.9325, 2.7329 ], [ -20.2441, 39.9603, 2.41515 ], [ -19.7365, 42.335, 4.60044 ], [ 5.28148, -27.3495, 31.1004 ], [ 6.37286, -27.5364, 32.5615 ], [ 5.94147, -25.9331, 30.1138 ], [ 4.12449, 32.1952, 1.68032 ], [ 3.74575, 31.0977, -0.05013 ], [ 3.062, 31.5006, 2.92438 ], [ -12.0132, -12.4253, 10.8113 ], [ -12.0093, -14.1792, 11.1226 ], [ -11.1856, -11.9638, 9.32893 ], [ -5.26721, 6.36929, 11.6488 ], [ -4.04615, 8.42913, 11.7901 ], [ -4.41914, 5.51409, 13.0545 ], [ 25.1207, -10.1513, -4.28511 ], [ 27.1362, -10.5712, -4.79797 ], [ 24.4448, -11.7241, -4.88968 ], [ 23.7894, 8.88529, 41.7411 ], [ 22.0893, 8.41403, 42.5759 ], [ 23.7487, 9.00811, 39.8864 ], [ 15.7395, 26.1726, 45.9588 ], [ 17.2062, 27.0216, 45.2409 ], [ 16.0041, 24.219, 45.4851 ], [ -13.7068, 11.4336, 21.1157 ], [ -12.3713, 10.9108, 19.9976 ], [ -13.9378, 10.6509, 22.6218 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4970142924246170387453682703694597672143559722380637795397761614138538452092150660656107093935383911312711110740853899011620757335037811646923499644878890
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.0236305, 0.00893398, 0.0272982 ], [ 0.0202835, -0.0441127, -0.0249833 ], [ 0.00428342, 0.0274953, -0.00422742 ], [ -0.053703, 0.00471642, -0.0101928 ], [ 0.0577947, -0.0311549, -0.00503859 ], [ -0.00182042, 0.0281749, 0.0156604 ], [ 0.0232435, 0.0153491, -0.00451676 ], [ -0.00142166, -0.0036768, 0.00442891 ], [ -0.0194872, -0.00047833, 0.00522467 ], [ -0.0272781, 0.0588263, -0.0264946 ], [ -0.0177759, -0.045008, 0.0366756 ], [ 0.0462096, -0.0143974, -0.00741514 ], [ -0.0246254, -0.0949197, -0.0992359 ], [ 0.0454125, 0.107691, 0.0815402 ], [ -0.0286367, -0.0234373, 0.00736258 ], [ -0.0843392, -0.104668, -0.0723212 ], [ -0.00996016, 0.0063304, 0.0345687 ], [ 0.0865209, 0.0944071, 0.0326372 ], [ 0.024245, -0.0225063, -0.0471099 ], [ -0.0280193, -0.0152443, 0.0367618 ], [ 0.00329962, 0.041469, 0.00644112 ], [ 0.0738489, -0.0384761, -0.0467666 ], [ -0.0230753, 0.032592, 0.0368661 ], [ -0.059668, 0.00612947, 0.00917553 ], [ 0.0245933, -0.0277183, 0.036158 ], [ -0.0241392, 0.0482563, -0.0523147 ], [ 0.00479291, -0.0258135, 0.0277654 ], [ -0.0591483, -0.00840291, 0.0312108 ], [ 0.034659, -0.0201917, -0.00407845 ], [ 0.0212949, 0.0277901, -0.0270408 ], [ -0.0578911, -0.042792, 0.0245542 ], [ 0.00933146, -0.0150675, 0.0116846 ], [ 0.0404539, 0.0588137, -0.037201 ], [ 0.0121393, -0.0337978, -0.0328858 ], [ 0.00399378, 0.0277293, 0.0320441 ], [ -0.00904923, 0.00175215, -0.00249883 ], [ -0.0282471, -0.0584342, 0.012148 ], [ -0.025543, 0.041202, -0.00466573 ], [ 0.0588057, 0.0267922, -0.00782257 ], [ 0.0704738, 0.0231994, -0.024925 ], [ -0.06145, -0.00901371, 0.0121506 ], [ -0.0124612, -0.0112456, 0.0120757 ], [ 0.00518928, -0.0278632, 0.026266 ], [ -0.0191089, -0.021827, 0.0236588 ], [ 0.0191541, 0.0566271, -0.0535578 ], [ -0.00933744, 0.0216325, 0.0371049 ], [ 0.0231427, -0.0168662, -0.0270095 ], [ -0.0114876, -0.00438906, -0.0093775 ], [ 0.0190194, 0.0453615, 0.048413 ], [ -0.0146436, 0.0101331, -0.0251586 ], [ -0.00126326, -0.0510267, -0.0311508 ], [ -0.0833722, -0.00756247, 0.0210901 ], [ 0.0897844, 0.0207279, 0.00504638 ], [ -0.00433687, -0.00970598, -0.0215369 ], [ -0.0215884, -0.0274676, -0.0564243 ], [ 0.0461926, 0.0100464, 0.0456059 ], [ -0.0225723, 0.0263864, 0.0154117 ], [ -0.0391334, 0.0316281, -0.0137946 ], [ 0.0299757, -0.0403584, -0.00574525 ], [ 0.0208925, -0.00311854, 0.0154262 ], [ -0.0263685, -0.064857, 0.0128325 ], [ 0.0219523, 0.0598613, -0.0018475 ], [ -0.00036519, 0.00085661, -0.0154409 ], [ 0.028668, -0.0361494, -0.00052638 ], [ 0.0152007, 0.0504435, 0.00118135 ], [ -0.0503853, 0.00145173, -0.00059635 ], [ 0.0172286, 0.0694412, -0.0263177 ], [ 0.0133762, -0.00550222, 0.00446349 ], [ -0.035062, -0.0556142, 0.0194196 ], [ 0.0622368, -0.0456244, 0.011426 ], [ -0.0169293, 0.0184627, 0.035265 ], [ -0.0559777, 0.025814, -0.035268 ], [ 0.103087, 0.0792264, -0.0477957 ], [ -0.0102236, -0.0379387, 0.0286481 ], [ -0.0881572, -0.0355973, 0.0173547 ], [ 0.037036, 0.00367429, -0.0659545 ], [ -0.0361377, -0.00794059, 0.0593283 ], [ -0.00051285, 0.00423912, 0.0057579 ], [ 0.0346636, -0.013861, 0.00072336 ], [ -0.0592336, 0.0269269, -0.0434491 ], [ 0.0236096, -0.0075132, 0.0363713 ], [ -0.102285, 0.041306, 0.00857185 ], [ 0.0352927, -0.0522398, 0.00024255 ], [ 0.0610645, 0.0124848, -0.00263006 ], [ 0.0254372, 0.0459748, 0.103856 ], [ 0.0112881, 0.0383577, -0.0234683 ], [ -0.0326051, -0.0831723, -0.0821737 ], [ -0.0257869, 0.0721301, 0.0169547 ], [ -0.01424, -0.0314466, -0.0244004 ], [ 0.0401386, -0.0417193, 0.00579289 ], [ 0.0223023, -0.0281383, 0.0638413 ], [ -0.0224037, 0.0294488, -0.0195944 ], [ -0.00356637, -0.00604437, -0.0428777 ], [ 0.00974629, 0.0771273, 0.0560168 ], [ -0.00652434, -0.015203, -0.00790555 ], [ 0.00248523, -0.0626486, -0.051865 ], [ 0.0162239, -0.0299151, -0.0198058 ], [ 0.0154393, 0.0378681, 0.0571065 ], [ -0.0478278, -0.00656863, -0.0383747 ], [ 0.0497158, 0.0649743, -0.0347617 ], [ 0.00590874, 0.00183208, 0.00561698 ], [ -0.0609651, -0.0673363, 0.0355558 ], [ 0.00815407, 0.0563767, 0.0303971 ], [ 0.00904952, -0.0395629, -0.0219575 ], [ -0.0196077, -0.017399, -0.00511346 ], [ 0.0199053, 0.00174778, -0.0624736 ], [ -0.0385431, 0.0195656, 0.0265993 ], [ 0.0153001, -0.0281396, 0.0290231 ], [ 0.0146215, -0.053427, -0.0186092 ], [ 0.0151002, 0.012492, 0.0388508 ], [ -0.0374836, 0.0331822, -0.0325109 ], [ -0.0218946, 0.0297697, -0.0387041 ], [ 0.0321005, -0.053282, 0.0582326 ], [ -0.0120656, 0.023627, -0.0139939 ], [ 0.043237, 0.00105276, -0.0336331 ], [ -0.053708, 0.0403073, 0.0151104 ], [ 0.00273865, -0.0462076, 0.017073 ], [ 0.0757498, 0.0183161, 0.0385373 ], [ -0.0779831, -0.0221697, -0.0269819 ], [ 0.010298, -0.00715769, -0.00922747 ], [ 0.00908039, 0.0783026, 0.00210464 ], [ -0.0298743, -0.0534517, -0.0514189 ], [ 0.0208553, -0.0223892, 0.0479837 ], [ 0.00026112, -0.112484, -0.124948 ], [ 0.0286318, 0.094436, 0.107975 ], [ -0.0342138, 0.012976, 0.0145621 ], [ 0.0458528, 0.0871893, 0.168089 ], [ 0.0248711, 0.00749414, -0.010022 ], [ -0.0664167, -0.0928073, -0.157668 ], [ -0.0015696, -0.00033209, -0.00096108 ], [ -0.0189327, -0.00412485, 0.0433144 ], [ 0.0285691, 0.00457288, -0.033469 ], [ 0.0751154, -0.0772812, 0.0338048 ], [ -0.077726, 0.079753, -0.0416727 ], [ -0.00151731, -0.00918327, 0.0085288 ], [ 0.0420988, -0.0711921, 0.0241783 ], [ -0.0180232, 0.0520697, -0.00149703 ], [ -0.0274737, 0.0137909, -0.0173343 ], [ 0.00718274, 0.00745157, 0.0202398 ], [ -0.0133141, -0.00293955, -0.0143709 ], [ 0.00153306, -0.00218677, 0.00808283 ], [ 0.0290035, 0.0141599, 0.045313 ], [ 0.00967388, -0.00388118, -0.0203352 ], [ -0.0329598, -0.018874, -0.027078 ], [ 0.0226305, 0.0112188, -0.0329371 ], [ 0.00469659, -0.00995225, 0.00318725 ], [ -0.0282483, -0.0128345, 0.027621 ], [ 0.114374, 0.110774, 0.0782463 ], [ -0.126434, -0.0938242, -0.0982111 ], [ 0.0128285, -0.0101488, 0.0115282 ], [ 0.0119223, 0.0279147, 0.0708462 ], [ 0.0119917, 0.015054, -0.0257433 ], [ -0.0297396, -0.0395276, -0.0447409 ], [ -0.00525317, -0.00145068, 0.0371591 ], [ 0.0252308, 0.0166193, -0.0296164 ], [ -0.00899504, -0.0062695, -0.0179149 ], [ 0.0342644, -0.056351, 0.0606692 ], [ 0.032069, 0.00046758, -0.0602127 ], [ -0.065047, 0.0500875, 0.002562 ], [ 0.0210967, -0.00712307, -0.07706 ], [ 0.0141836, 0.0417832, -0.00255096 ], [ -0.038027, -0.0373518, 0.080137 ], [ 0.00371292, 0.00625342, -0.00438689 ], [ -0.00376674, 0.0265568, 0.00952975 ], [ -0.00449076, -0.0264433, 0.00240751 ], [ 0.0243326, -0.0413309, 0.0391528 ], [ -0.0100403, 0.0536455, 0.0150491 ], [ -0.0140721, -0.0135023, -0.0522802 ], [ -0.00294458, 0.00276263, -0.00375726 ], [ 0.00733583, -0.00025464, -0.00495395 ], [ -0.00428106, -0.00124709, 0.00630788 ], [ 0.0141212, -0.018628, -0.0744018 ], [ 0.0126064, 0.0405841, 0.0460549 ], [ -0.0224552, -0.015763, 0.0249255 ], [ -0.0291958, 0.0300595, 0.0243396 ], [ 0.0154698, -0.0311254, 0.00141654 ], [ 0.0241932, -0.00261572, -0.025992 ], [ 0.0445145, 0.0604492, 0.020602 ], [ -0.0208466, -0.0535765, -0.00237784 ], [ -0.00937718, -0.00391455, -0.00930778 ], [ 0.0767265, -0.0105591, -0.0252452 ], [ -0.0596053, 0.0231999, 0.0162103 ], [ -0.011079, -0.00931374, 0.00124647 ], [ -0.0165539, 0.00124662, 0.00243592 ], [ 0.0420658, -0.00333802, -0.0290892 ], [ -0.0133517, -0.00178824, 0.0258773 ], [ 0.022427, -0.0509217, -0.0248995 ], [ -0.00000586, -0.00565846, 0.0116336 ], [ -0.0176023, 0.0548223, 0.0155316 ], [ -0.0154986, 0.0586112, -0.0659165 ], [ 0.00591175, -0.0183308, 0.00365139 ], [ 0.00297042, -0.0386426, 0.0610289 ] ]
null
[]
null
null
null
-1,103.42307
null
0.058278
0.194829
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:08:04
5010761028304674134657286652737807138916200875148021559050431299969894070501767653768985879250412268277829756344318076915388414020144122793908694404741342
PO_5010761028304674134657286
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
6048142469119673901400813014463992826722672138583031522868859779322438731913639549155294807136815493728989382208149055319034163472347716372099675170382300
CO_6048142469119673901400813
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.0033, 0, 0 ], [ -0.000001, 24.0033, 0 ], [ -0.000001, -0.000001, 24.0033 ] ]
[ [ 11.5922, 12.9948, 7.45232 ], [ 11.1674, 14.613, 8.288 ], [ 13.0418, 11.9157, 8.04004 ], [ 0.386385, 6.33368, 13.5493 ], [ -1.27378, 7.23216, 13.6209 ], [ 0.324076, 5.15544, 14.8656 ], [ 5.54428, 23.2398, 1.4341 ], [ 6.18611, 22.6814, -0.287365 ], [ 6.70719, 22.8966, 2.82373 ], [ 7.2477, 3.2381, 18.1564 ], [ 7.83329, 1.57598, 18.8171 ], [ 8.8004, 4.21242, 18.1113 ], [ 21.6717, 20.1428, 10.89 ], [ 21.6018, 19.3021, 9.12612 ], [ 21.0525, 21.8007, 10.4092 ], [ 8.64776, 22.6457, 21.4259 ], [ 7.84804, 21.2023, 20.5145 ], [ 10.4836, 22.4124, 21.3101 ], [ 0.171602, 23.3709, 6.25236 ], [ 1.71737, 23.2675, 7.24175 ], [ -0.769087, 24.4681, 7.51661 ], [ 1.86623, 19.4046, 14.044 ], [ 0.436011, 19.6909, 12.8296 ], [ 2.31705, 21.2611, 14.0109 ], [ 14.5742, 20.4829, 7.53837 ], [ 14.3511, 19.9411, 9.30864 ], [ 16.2328, 21.3728, 7.50935 ], [ 11.5773, 7.95918, 22.5831 ], [ 9.97214, 7.49344, 23.4744 ], [ 11.2784, 9.60579, 21.7285 ], [ 19.3013, 21.574, 15.3386 ], [ 21.1072, 21.8628, 16.2564 ], [ 19.7354, 20.8168, 13.624 ], [ 2.89771, 4.46933, 2.72411 ], [ 4.27059, 3.27273, 2.50234 ], [ 1.68022, 3.23679, 1.96644 ], [ 16.8288, 11.1207, 7.4009 ], [ 17.0343, 12.978, 7.82447 ], [ 18.4812, 10.8865, 7.52663 ], [ 2.46124, 15.6765, 5.85638 ], [ 3.54159, 17.0971, 6.20191 ], [ 2.90914, 14.3896, 7.20483 ], [ 23.0092, 23.3306, 18.1538 ], [ 22.1096, 24.3671, 19.5203 ], [ 24.1398, 24.8993, 17.6368 ], [ 13.7179, 21.8349, 19.5805 ], [ 14.3961, 20.1531, 19.3025 ], [ 13.9463, 22.6781, 17.8819 ], [ 17.2794, 10.6842, 18.1667 ], [ 18.4133, 10.45, 16.6223 ], [ 18.5505, 10.152, 19.4881 ], [ 18.5792, 20.991, 1.86169 ], [ 17.389, 20.079, 1.77999 ], [ 19.8949, 19.6817, 1.42877 ], [ 20.5687, 7.52939, 7.61817 ], [ 19.8482, 6.33578, 6.2864 ], [ 22.7214, 6.88529, 7.89034 ], [ 19.5098, 9.83337, 22.8736 ], [ 19.6788, 9.49622, 24.7095 ], [ 20.3036, 11.5927, 22.8143 ], [ 1.54201, 3.76658, 9.28427 ], [ 2.6105, 4.84409, 8.05191 ], [ 0.589134, 5.0407, 10.2024 ], [ 2.82932, 10.9695, 18.1246 ], [ 4.46949, 11.3555, 18.8966 ], [ 3.32934, 11.3215, 16.1138 ], [ 1.55294, 14.6205, 10.907 ], [ 2.42217, 16.2196, 11.4412 ], [ 1.95758, 13.5575, 12.3211 ], [ 4.6779, 20.1136, 8.81717 ], [ 5.77803, 18.614, 9.65207 ], [ 4.50826, 21.2011, 10.29 ], [ 20.6386, 12.9401, 11.215 ], [ 19.2936, 14.1135, 10.6081 ], [ 21.9911, 13.6592, 10.8363 ], [ 14.2932, 17.9959, 2.9494 ], [ 13.4821, 18.9391, 3.82866 ], [ 12.6205, 17.0459, 2.54956 ], [ 7.21115, 16.332, 10.6812 ], [ 8.78877, 16.1199, 11.7756 ], [ 7.72306, 10.2819, 9.85365 ], [ 18.5377, -0.233928, 8.29994 ], [ 19.6185, 0.214233, 6.80657 ], [ 17.5692, 1.26015, 8.70877 ], [ 21.806, 16.7088, 3.26921 ], [ 21.9016, 15.368, 1.88691 ], [ 23.4662, 16.5533, 4.13158 ], [ 17.164, 5.54711, 10.8647 ], [ 18.1, 6.24278, 9.75156 ], [ 16.2314, 4.09107, 10.1325 ], [ 18.9833, 17.1306, 7.43998 ], [ 19.683, 17.4968, 5.71863 ], [ 17.1645, 17.6197, 7.17786 ], [ 4.22075, 0.40421, 12.3284 ], [ 3.51499, 1.50623, 11.2739 ], [ 5.65984, 1.52029, 12.8222 ], [ 8.92011, 10.5539, 11.1975 ], [ 9.88568, 9.29703, 12.4133 ], [ 10.0066, 10.772, 9.51771 ], [ 3.69411, 10.8618, 13.2907 ], [ 5.47889, 11.0997, 13.5307 ], [ 3.10668, 9.04943, 13.0496 ], [ 10.0057, 1.34893, 8.71732 ], [ 9.73375, 2.42795, 10.1457 ], [ 10.4954, -0.305946, 9.54356 ], [ 8.02924, 21.2913, 5.13556 ], [ 9.37175, 22.5033, 5.66601 ], [ 6.92076, 20.9979, 6.58663 ], [ 7.0424, 13.1409, 19.2863 ], [ 8.32098, 11.818, 19.2544 ], [ 7.59809, 14.4953, 20.4642 ], [ 14.2494, 16.6562, 19.2052 ], [ 14.214, 15.7401, 20.8566 ], [ 15.2129, 15.5958, 18.1983 ], [ 0.439462, 16.9643, 19.1598 ], [ 1.88741, 16.7529, 17.9223 ], [ -0.124915, 18.5154, 18.2485 ], [ 1.9298, 3.77833, 18.2108 ], [ 0.826654, 5.03196, 19.0069 ], [ 3.50336, 4.05762, 17.6568 ], [ 16.6668, 9.52292, 2.7199 ], [ 15.5218, 8.15341, 2.18852 ], [ 15.9936, 9.82731, 3.97259 ], [ 14.5237, 22.5065, 14.3999 ], [ 14.725, 24.2756, 13.6858 ], [ 17.0565, 21.6352, 14.1947 ], [ 4.86181, 6.72852, 6.95983 ], [ 4.50931, 5.96705, 5.27904 ], [ 5.95286, 8.25469, 6.57715 ], [ 23.1288, 13.8537, 22.9671 ], [ 24.4587, 13.4792, 24.1554 ], [ 23.8109, 14.7818, 21.549 ], [ 11.4879, 5.68257, 17.9145 ], [ 12.0138, 5.52235, 19.7133 ], [ 12.9536, 5.00865, 16.9118 ], [ 11.986, 12.1204, 18.9982 ], [ 12.8633, 12.0706, 17.4708 ], [ 12.8259, 13.7357, 19.5458 ], [ 19.2025, 9.36276, 13.8735 ], [ 17.5078, 8.63068, 13.615 ], [ 19.3877, 10.9581, 12.6442 ], [ 5.45534, 18.6599, 21.0937 ], [ 3.67404, 19.3754, 21.3734 ], [ 4.92569, 16.8764, 21.311 ], [ 9.60094, 17.4065, 15.3824 ], [ 8.42242, 16.1325, 16.1149 ], [ 11.1928, 17.3642, 16.6673 ], [ 23.2825, 7.64213, 20.1687 ], [ 21.7527, 7.82311, 21.2568 ], [ 23.7624, 9.34491, 19.4208 ], [ 14.4718, 2.88218, 6.70141 ], [ 14.2909, 3.55995, 5.34483 ], [ 12.7112, 2.67337, 7.37144 ], [ 9.74854, 16.7576, 2.17561 ], [ 9.04779, 17.9666, 3.41019 ], [ 8.27829, 16.1899, 0.86237 ], [ 10.0999, 21.0744, 11.7407 ], [ 11.9321, 21.1914, 12.1344 ], [ 9.61608, 20.4188, 13.3854 ], [ 7.58727, 11.0272, 5.37132 ], [ 6.55684, 12.5057, 4.57717 ], [ 8.80892, 11.8984, 5.91364 ], [ 16.3749, 3.26266, 15.9584 ], [ 16.656, 4.20252, 14.3249 ], [ 17.684, 4.05658, 17.0039 ], [ 19.9548, 5.38143, 3.11074 ], [ 19.0226, 5.10565, 1.45485 ], [ 21.4165, 4.29129, 2.7835 ], [ 21.8379, 1.12968, 0.992654 ], [ 23.3233, 0.666112, 1.92501 ], [ 20.6886, -0.302243, 0.768903 ], [ 14.3888, 5.29549, 2.05162 ], [ 15.0488, 3.80629, 1.07621 ], [ 12.9284, 5.89584, 1.10158 ], [ 7.47213, 5.14078, 11.4823 ], [ 7.0396, 4.36711, 9.85563 ], [ 5.81102, 5.6858, 12.3133 ], [ 14.7592, 13.7872, -0.146238 ], [ 14.8232, 15.483, 0.426747 ], [ 15.9675, 12.5936, 0.239772 ], [ 15.7833, 1.30886, 23.7661 ], [ 15.2912, -0.12853, 22.7141 ], [ 15.7628, 0.253221, 25.3218 ], [ 18.5695, 15.7015, 16.3507 ], [ 19.23, 13.8633, 16.8056 ], [ 19.6007, 17.023, 15.8041 ], [ 3.16855, 9.27111, 23.7851 ], [ 2.49242, 7.67423, 24.492 ], [ 2.6151, 8.81187, 22.0662 ], [ 4.72573, 13.9962, 0.225217 ], [ 4.30054, 13.9085, 2.04565 ], [ 5.16438, 12.5662, -0.640075 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1356211217686854317874904541574031085454662044807025069448248347184859500806325113552873517961074889456720721202402206422913477575558360534748431486733124
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.0064704, -0.0310988, 0.0194815 ], [ 0.0104359, -0.0173703, 0.00363932 ], [ -0.0123861, 0.0409351, -0.0112188 ], [ -0.0300541, 0.0442274, -0.0264151 ], [ 0.0224019, -0.0099021, 0.00025836 ], [ 0.005298, -0.0208646, 0.0261335 ], [ -0.0157558, 0.0100164, -0.0339034 ], [ 0.00283427, 0.0165401, 0.0516951 ], [ -0.00227693, -0.0134313, -0.0150238 ], [ 0.00111869, -0.0293733, 0.00697889 ], [ -0.0145443, 0.0232582, -0.00524299 ], [ 0.00007896, 0.00067119, -0.00597448 ], [ -0.00308119, -0.0054407, -0.0500754 ], [ -0.00287602, 0.0113428, 0.0521052 ], [ 0.0020911, -0.00139064, 0.00167294 ], [ 0.00169956, -0.0166277, -0.0244601 ], [ 0.0194455, 0.0193643, 0.0154055 ], [ -0.013851, -0.00300393, -0.0059197 ], [ -0.01764, 0.029866, 0.0453076 ], [ -0.00116172, -0.010257, -0.014927 ], [ 0.0216929, -0.0207857, -0.0345498 ], [ -0.0233503, 0.0597261, -0.0206951 ], [ 0.0133844, -0.0208161, 0.0137849 ], [ 0.00942395, -0.0385734, 0.0112024 ], [ 0.0152921, -0.00350793, 0.0270645 ], [ 0.00190709, 0.0113993, -0.0249623 ], [ -0.0233108, -0.00457928, 0.00420749 ], [ -0.0426166, 0.00671395, 0.0144314 ], [ 0.0263227, 0.0158662, -0.0227532 ], [ 0.0117684, -0.023162, 0.0103949 ], [ 0.0428534, -0.0322946, -0.040086 ], [ -0.0448598, 0.0137498, -0.0120674 ], [ 0.0147888, 0.0066982, 0.0326344 ], [ -0.0176005, -0.0431287, -0.0234813 ], [ 0.0137776, 0.00211843, -0.00079176 ], [ 0.0103499, 0.033089, 0.0157537 ], [ -0.089454, 0.0845076, 0.021308 ], [ -0.0213724, -0.0312457, -0.0192521 ], [ 0.104642, -0.0466757, 0.00266687 ], [ 0.0201754, -0.0368767, 0.00868046 ], [ -0.00243858, 0.00383386, 0.00723136 ], [ -0.0164316, 0.0363149, -0.0202825 ], [ 0.0065384, 0.0772661, 0.0229984 ], [ 0.0139146, -0.0392469, -0.02855 ], [ -0.0145637, -0.0442758, 0.00716863 ], [ 0.0100258, 0.0157337, -0.0188193 ], [ -0.00481663, 0.00488806, 0.00251005 ], [ -0.00204051, -0.016328, 0.0216507 ], [ 0.0601257, -0.008741, 0.00124806 ], [ -0.0272752, -0.00455662, 0.0156446 ], [ -0.0404133, 0.0103407, -0.0155768 ], [ 0.277121, 0.142988, -0.00161514 ], [ -0.263979, -0.179353, -0.0110522 ], [ -0.0108282, 0.0304747, 0.0164656 ], [ 0.0883362, -0.0509137, 0.00097981 ], [ 0.0246029, 0.0280928, 0.01374 ], [ -0.110691, 0.0282809, -0.0207626 ], [ 0.031497, 0.0397069, 0.0215038 ], [ -0.0137818, -0.00269893, -0.0208476 ], [ -0.00897577, -0.0383787, -0.00393466 ], [ 0.0144694, 0.0330493, -0.0364678 ], [ -0.0251409, -0.0278825, 0.035355 ], [ 0.00863655, -0.0125854, 0.0106672 ], [ 0.0278317, 0.01133, -0.060088 ], [ -0.0223359, 0.00291274, -0.00022492 ], [ -0.0330098, -0.01902, 0.0738846 ], [ 0.00850823, 0.0345971, 0.0137354 ], [ -0.0122143, -0.0241236, -0.0162524 ], [ 0.00211265, -0.0040812, -0.00712656 ], [ 0.0150488, -0.0177349, 0.0198029 ], [ -0.00168135, 0.011174, -0.00576453 ], [ 0.00288541, -0.00274831, -0.0115783 ], [ -0.213837, -0.054412, 0.022022 ], [ 0.02952, -0.0159043, 0.0121137 ], [ 0.187069, 0.091646, -0.0448224 ], [ 0.0937709, -0.18966, -0.162403 ], [ -0.11909, 0.191684, 0.172425 ], [ 0.0357843, 0.00233143, -0.010418 ], [ 0.0383537, -0.0278134, 0.0107868 ], [ -0.0487516, 0.020272, -0.0298416 ], [ -0.054055, -0.0304828, 0.0165187 ], [ 0.0318191, 0.0104121, -0.0206722 ], [ -0.028707, -0.00766474, 0.026183 ], [ 0.00325418, -0.007519, -0.0128472 ], [ 0.0238082, -0.0286886, -0.0253717 ], [ -0.00510888, 0.0344934, 0.0256456 ], [ -0.0176771, 0.00186768, -0.00629964 ], [ -0.125039, -0.106182, 0.120828 ], [ 0.099823, 0.0700111, -0.11505 ], [ 0.0143636, 0.0368907, -0.00007079 ], [ -0.0337457, 0.0141069, -0.0264493 ], [ -0.00325704, -0.0188766, 0.0192729 ], [ 0.0315315, -0.00397377, 0.00625382 ], [ 0.0708617, -0.0253298, 0.0677785 ], [ -0.0599261, 0.0562737, -0.066532 ], [ -0.0158014, -0.0348448, 0.00534982 ], [ 0.0746511, -0.00071346, -0.0104937 ], [ -0.0454054, 0.0135534, -0.0469869 ], [ 0.0268679, 0.0315429, 0.0334349 ], [ -0.00617116, -0.0347722, -0.00772449 ], [ -0.00449204, -0.00665899, -0.00796819 ], [ 0.0139624, 0.0346896, 0.0125109 ], [ 0.016956, -0.0194613, 0.0110233 ], [ 0.00102496, -0.00479864, 0.00477698 ], [ -0.0183883, 0.0229261, -0.00817568 ], [ 0.0399892, 0.0174199, 0.00449009 ], [ -0.0267057, -0.0265765, -0.00362294 ], [ -0.00420406, 0.00122609, 0.0103757 ], [ 0.00982636, 0.0165735, 0.0199362 ], [ 0.00564852, 0.0207276, 0.00240849 ], [ -0.00091519, -0.0291741, -0.0232174 ], [ -0.0334064, 0.00410109, 0.0469163 ], [ 0.0126729, 0.0200375, -0.0106764 ], [ 0.0421079, -0.0121261, -0.0289683 ], [ 0.033541, 0.0332175, -0.0599573 ], [ -0.0256865, -0.0104555, 0.0306759 ], [ -0.00470161, -0.0190511, 0.0247959 ], [ -0.108631, -0.0437852, 0.0134872 ], [ 0.0232203, 0.0137159, -0.00264091 ], [ 0.0808819, 0.0255772, -0.0110676 ], [ 0.14438, -0.0889988, -0.329688 ], [ 0.0243912, 0.00012652, -0.0128436 ], [ -0.160973, 0.100417, 0.345753 ], [ 0.0660271, 0.00916953, -0.0414661 ], [ -0.00275082, -0.0464888, 0.02301 ], [ -0.0744165, 0.0453437, 0.0407014 ], [ 0.0256089, 0.018621, -0.029816 ], [ 0.00085442, 0.0138936, 0.0181832 ], [ -0.0252676, -0.0272392, 0.0005516 ], [ -0.0106405, -0.00885097, 0.0154988 ], [ 0.00388761, -0.00300439, -0.0165427 ], [ 0.0018295, 0.00413452, 0.00109107 ], [ 0.0422338, -0.0118965, 0.00022394 ], [ -0.00511677, 0.0119453, -0.0270305 ], [ -0.0240198, 0.00702832, 0.0226536 ], [ 0.00224574, 0.0312245, 0.0255872 ], [ 0.0125585, -0.0228974, -0.0285323 ], [ -0.0311406, -0.0344469, 0.00173309 ], [ -0.019347, 0.0223103, -0.0256659 ], [ 0.0278232, 0.00733768, -0.00227522 ], [ 0.00786438, -0.0451409, 0.0304054 ], [ -0.0670398, -0.0153169, 0.00911699 ], [ 0.0491946, -0.00922725, -0.0084271 ], [ 0.0121485, 0.0230016, 0.0001058 ], [ 0.0493879, -0.0272136, 0.0705081 ], [ 0.0184955, 0.0244215, -0.0120954 ], [ -0.0622353, 0.00194545, -0.0456709 ], [ -0.00863006, 0.0222804, -0.00762776 ], [ 0.0216571, 0.0114684, -0.0132535 ], [ -0.00838227, -0.0362338, 0.016872 ], [ 0.00095622, -0.117786, 0.254097 ], [ -0.0223444, 0.126095, -0.243677 ], [ 0.0244012, -0.00840778, -0.00657342 ], [ -0.0689636, -0.0220743, -0.0358572 ], [ -0.00421793, -0.00425773, -0.0169877 ], [ 0.0537794, 0.0281781, 0.0582066 ], [ 0.0381912, 0.00508473, 0.0107885 ], [ -0.0170799, 0.00576987, -0.0006171 ], [ -0.0137825, -0.00298786, -0.010138 ], [ -0.179537, -0.0446524, -0.0848311 ], [ 0.0241613, -0.0534755, 0.0243539 ], [ 0.152922, 0.0932419, 0.0596884 ], [ 0.0202241, 0.0418455, -0.0213608 ], [ -0.00198931, -0.0175631, 0.0264676 ], [ -0.0154457, -0.0112394, -0.00656337 ], [ -0.00154725, -0.0178277, -0.0492049 ], [ 0.0164207, 0.0092091, 0.046482 ], [ -0.0176505, 0.00608167, 0.00507553 ], [ 0.00178388, 0.00271031, -0.0133862 ], [ -0.00882092, -0.0209086, 0.00143584 ], [ 0.0112888, 0.00895537, 0.0116402 ], [ -0.0157274, -0.0144727, -0.00894771 ], [ -0.015725, 0.0205021, 0.00508789 ], [ 0.0165973, -0.00611966, 0.00267564 ], [ -0.0403331, 0.0143492, 0.0155491 ], [ -0.0087482, 0.0164897, 0.0118721 ], [ 0.0439067, -0.021594, -0.0280083 ], [ -0.0613343, 0.0256621, -0.0455508 ], [ 0.0222344, -0.00272402, 0.0215315 ], [ 0.0363237, -0.0212992, 0.021606 ], [ -0.0008363, -0.0545865, 0.0241919 ], [ -0.0019179, 0.016457, -0.0217076 ], [ 0.00970911, 0.025978, -0.0115131 ], [ -0.0249932, -0.0812631, 0.0232051 ], [ -0.00999578, 0.0784397, -0.0192581 ], [ 0.0301599, 0.00392043, -0.00335849 ], [ -0.0215344, -0.0456937, -0.0165358 ], [ 0.0174828, 0.021305, 0.00912059 ], [ 0.00684894, 0.0188046, 0.00967839 ], [ -0.00766917, 0.0799214, 0.0430153 ], [ 0.00425641, -0.0107995, -0.0341068 ], [ 0.00330849, -0.0565579, -0.00406248 ] ]
null
[]
null
null
null
-1,102.93544
null
0.058593
0.394387
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:18:29
4412934422283573483099318409378477217378474284300037295597923534729571953742425224024912114399822940893214085115292991638383825270994850767331944844727374
PO_4412934422283573483099318
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
6051860968739944924874409753892989615694062945987037135942803825646620524188957046031264195899176097881142512030785264506246960686973506736721225707324559
CO_6051860968739944924874409
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.97171, 0, 0 ], [ -0.000001, 24.97171, 0 ], [ -0.000001, -0.000001, 24.97171 ] ]
[ [ 25.0624, -2.35268, -36.8127 ], [ 22.9366, -2.63872, -36.5118 ], [ 25.8727, -3.97695, -37.0748 ], [ 52.0799, 48.7302, -1.99635 ], [ 50.8937, 49.89, -2.16618 ], [ 53.1351, 48.9781, -3.83947 ], [ 12.6287, 1.43251, 16.5589 ], [ 12.7037, 2.22862, 18.2487 ], [ 13.1054, -0.234147, 16.8767 ], [ -3.34977, -11.9408, -2.85036 ], [ -1.83445, -12.5181, -3.98016 ], [ -3.63021, -10.0447, -2.60959 ], [ 5.53506, 36.0119, 18.8941 ], [ 5.97731, 35.8947, 20.5653 ], [ 6.69369, 34.6513, 18.5335 ], [ -5.88529, 11.1832, 7.58152 ], [ -5.94296, 12.9937, 7.10523 ], [ -6.53599, 10.3752, 6.24586 ], [ 44.9668, 30.0273, 13.2226 ], [ 46.6002, 29.513, 12.691 ], [ 43.7189, 28.8008, 12.5869 ], [ 3.68087, -35.3957, 8.86115 ], [ 5.26139, -36.4557, 9.39637 ], [ 3.74393, -34.3329, 10.7299 ], [ 33.5451, -34.741, 18.4379 ], [ 31.9727, -35.7694, 18.6831 ], [ 34.2009, -34.9845, 20.1053 ], [ 10.8184, -29.3439, -23.9633 ], [ 12.5019, -29.1017, -24.4588 ], [ 10.4291, -30.6467, -22.6538 ], [ -13.2245, 5.29157, 8.42347 ], [ -12.5896, 3.60851, 8.07881 ], [ -12.3533, 6.58013, 9.62773 ], [ -10.4186, 29.2424, 51.733 ], [ -12.1378, 28.3918, 51.961 ], [ -9.20861, 28.1652, 50.7722 ], [ 12.1775, -32.1634, -18.1254 ], [ 10.8187, -32.7312, -19.4661 ], [ 11.3127, -32.0003, -16.6676 ], [ 26.3201, 15.3142, 42.2222 ], [ 24.4801, 14.7246, 42.1755 ], [ 27.1035, 13.8383, 42.7446 ], [ 4.9157, 1.05112, 3.21334 ], [ 5.04036, -0.126004, 4.4534 ], [ 4.57029, 0.27162, 1.54408 ], [ -33.0025, 26.327, 31.5968 ], [ -31.1355, 26.2772, 31.614 ], [ -33.5804, 27.5075, 30.2367 ], [ -32.3013, 11.2391, 24.1677 ], [ -33.5054, 11.1628, 22.8517 ], [ -30.4964, 11.5736, 23.1389 ], [ -21.7707, 65.2131, -21.1146 ], [ -21.5451, 65.513, -19.3971 ], [ -22.0257, 63.3113, -21.4211 ], [ 69.5571, 21.7918, 37.7294 ], [ 68.6126, 23.3806, 37.5138 ], [ 68.9667, 20.729, 39.1092 ], [ 59.7505, -14.3287, 3.93539 ], [ 58.6882, -15.801, 3.49756 ], [ 61.5395, -15.0256, 4.10236 ], [ 28.1031, 17.6767, -11.8018 ], [ 29.9111, 18.2859, -12.0891 ], [ 27.6516, 16.3149, -10.3255 ], [ -16.7481, 6.26233, 66.7341 ], [ -15.058, 6.54105, 66.2737 ], [ -16.6455, 5.36209, 68.1921 ], [ 10.7271, 1.11736, 2.07015 ], [ 9.88246, 1.20084, 3.80173 ], [ 10.5099, -0.534594, 1.85378 ], [ 46.5719, 0.771714, 29.4841 ], [ 47.7869, 2.08354, 29.8053 ], [ 47.569, -0.960948, 29.9684 ], [ -1.70845, 63.8611, 35.0906 ], [ -2.68878, 62.4019, 34.4386 ], [ 0.226478, 63.5538, 34.5615 ], [ 9.22226, 41.5441, 13.0124 ], [ 8.73215, 39.731, 12.5809 ], [ 9.07362, 41.8797, 14.5789 ], [ -15.892, 20.3831, 20.7149 ], [ -17.0436, 18.5882, 20.3356 ], [ -15.5592, 20.2004, 22.5484 ], [ 28.7226, 35.0259, 52.4451 ], [ 29.09, 33.8105, 53.7479 ], [ 27.0381, 34.7335, 51.5088 ], [ 8.49555, 30.1953, 22.1277 ], [ 10.4186, 30.3594, 22.219 ], [ 8.4768, 29.4845, 23.5954 ], [ 3.01619, -25.7366, 17.313 ], [ 1.98548, -26.4256, 15.8183 ], [ 4.97891, -25.9259, 16.7909 ], [ 0.766132, 18.9569, 0.421797 ], [ 1.75531, 18.0757, 1.63545 ], [ 1.9558, 20.0874, -0.275641 ], [ 0.152941, 3.60711, 12.1558 ], [ 0.998409, 4.9725, 11.2088 ], [ 0.567322, 1.97062, 11.3103 ], [ -36.4089, 55.0635, -28.1963 ], [ -35.4382, 56.4549, -29.1876 ], [ -35.6814, 55.0184, -26.6836 ], [ 7.24249, 55.7574, -20.4704 ], [ 8.67549, 55.3738, -19.4267 ], [ 7.13, 54.0211, -21.3336 ], [ -41.173, 40.6973, 3.12274 ], [ -40.3354, 38.6244, 3.09946 ], [ -43.2391, 40.7986, 3.3252 ], [ 15.7176, 34.3003, 19.3063 ], [ 17.1902, 34.1833, 18.2464 ], [ 14.6714, 34.7286, 18.0722 ], [ -16.9149, -13.1518, 9.97756 ], [ -15.657, -12.575, 8.63353 ], [ -17.0337, -14.9876, 10.3979 ], [ -49.5464, 3.9675, 18.0834 ], [ -48.3684, 2.62189, 18.2738 ], [ -49.3589, 4.42385, 16.3429 ], [ -22.9677, -18.0233, 33.6122 ], [ -21.2488, -17.7, 34.0549 ], [ -23.4737, -18.9155, 32.1581 ], [ 17.0818, 16.4417, 25.4362 ], [ 17.1143, 16.809, 27.3705 ], [ 17.3815, 14.5917, 25.4641 ], [ -20.3433, -2.98168, 31.6059 ], [ -19.3912, -2.83989, 33.2421 ], [ -22.0268, -3.54738, 32.0482 ], [ 41.4171, 8.28998, 36.0377 ], [ 42.8322, 7.90366, 37.1675 ], [ 42.598, 9.45887, 35.1342 ], [ -5.9563, -30.9005, -7.57949 ], [ -4.72746, -31.3141, -6.02083 ], [ -5.67371, -32.4185, -8.48568 ], [ 57.5018, -17.8396, -14.0614 ], [ 57.1037, -18.3561, -12.0964 ], [ 59.1084, -18.8575, -14.7396 ], [ 7.91764, -1.13633, 16.6241 ], [ 9.32422, 0.110923, 16.6659 ], [ 8.05133, -2.49549, 17.9722 ], [ -34.3475, -3.83854, 48.7866 ], [ -34.8421, -3.77875, 46.9918 ], [ -33.7103, -5.41014, 49.0917 ], [ 12.2639, -16.4617, -10.4034 ], [ 10.8002, -14.8702, -10.9052 ], [ 13.7378, -15.954, -11.4351 ], [ 20.5649, 18.4663, 8.24467 ], [ 20.2638, 19.3941, 9.68102 ], [ 21.4883, 17.0484, 9.10705 ], [ 13.8772, 21.3249, -5.96202 ], [ 12.78, 19.9603, -5.95145 ], [ 15.3402, 20.8322, -6.81611 ], [ 24.4177, 46.5007, 30.3269 ], [ 23.137, 45.8691, 31.3885 ], [ 24.6948, 45.1889, 28.822 ], [ -9.30432, 9.58459, 3.69067 ], [ -8.32507, 10.2603, 2.27755 ], [ -9.64491, 7.89455, 2.99717 ], [ 16.5281, -23.5111, 11.8117 ], [ 15.8011, -23.8551, 10.0892 ], [ 15.0704, -23.3174, 12.6721 ], [ -3.71302, 13.6889, 40.5158 ], [ -4.0072, 12.1421, 40.3166 ], [ -2.63153, 13.9269, 39.0179 ], [ 46.1924, 42.9134, -2.14671 ], [ 47.3936, 43.3654, -0.949098 ], [ 44.7236, 42.8202, -1.3703 ], [ 25.6295, 8.84265, -29.8713 ], [ 27.3926, 9.48037, -30.1286 ], [ 25.6078, 6.79828, -29.991 ], [ -13.4484, 50.2154, 7.56121 ], [ -11.5703, 49.7221, 7.06763 ], [ -14.054, 48.8784, 8.79912 ], [ 8.07608, -27.6559, 36.1793 ], [ 8.66374, -29.4569, 36.5507 ], [ 8.18166, -26.9847, 37.9981 ], [ 0.768829, 29.4608, 4.22497 ], [ 1.84966, 27.8388, 3.72091 ], [ 0.547423, 30.4334, 2.55823 ], [ -7.95151, -8.91501, 5.88091 ], [ -9.76485, -8.73523, 6.25404 ], [ -6.62362, -7.67718, 7.1524 ], [ -4.93732, 8.65483, 16.7027 ], [ -3.11225, 8.54702, 17.5578 ], [ -5.15813, 7.20773, 15.509 ], [ 24.2217, -16.4474, 0.171276 ], [ 24.5264, -16.3574, -1.83292 ], [ 23.0669, -15.1609, 0.397111 ], [ 22.8182, 2.41636, 47.6451 ], [ 21.1002, 2.24522, 48.4249 ], [ 22.7733, 2.39933, 45.9393 ], [ 18.4468, 25.8432, 50.5534 ], [ 19.49, 25.5695, 51.9717 ], [ 18.0461, 24.1901, 50.1772 ], [ -17.7666, 10.2666, 23.6256 ], [ -17.218, 8.59681, 23.0273 ], [ -19.037, 9.98914, 24.9229 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10537047345279458089133031688945280538561894202955755722449075157890226670384489547972739108465962287981213660145005286795652620045854101024887093790467939
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.0764413, -0.00810628, 0.0119532 ], [ 0.0866665, 0.00538626, -0.0172455 ], [ -0.0107447, -0.00045375, 0.00236619 ], [ 0.135026, -0.0587467, -0.066334 ], [ -0.0844876, 0.0736951, -0.00479301 ], [ -0.0500361, -0.0169129, 0.0738136 ], [ -0.0131077, 0.0380916, 0.0159933 ], [ 0.00335836, -0.00636061, -0.0208111 ], [ 0.012345, -0.0339948, 0.00977978 ], [ 0.0422264, -0.0130004, -0.0308941 ], [ -0.0531151, 0.0280444, 0.0388124 ], [ 0.0216348, -0.0209267, -0.0113671 ], [ -0.0111208, -0.0106655, -0.0498392 ], [ 0.00420623, 0.0160045, 0.0864972 ], [ -0.0011427, -0.00820561, -0.0339265 ], [ 0.0487139, 0.0650884, 0.066272 ], [ -0.0128477, -0.02064, 0.00369143 ], [ -0.039323, -0.0441286, -0.0689099 ], [ -0.0257463, -0.00112791, 0.00176615 ], [ 0.0211682, -0.00838127, -0.00572483 ], [ 0.0102712, 0.00789355, 0.00332694 ], [ 0.0436964, 0.0124567, 0.103028 ], [ -0.0359285, 0.0127674, -0.028996 ], [ -0.019828, -0.0233807, -0.0709095 ], [ -0.0328594, -0.0103854, 0.0163069 ], [ 0.0224666, 0.00948313, -0.0180004 ], [ 0.0148853, 0.00117802, 0.00317667 ], [ -0.0581718, -0.00790064, 0.020969 ], [ 0.0376278, -0.00943289, 0.00139208 ], [ 0.0186072, 0.0177857, -0.030499 ], [ -0.00644434, 0.0590036, 0.0297462 ], [ 0.00651689, 0.00561065, 0.0191995 ], [ -0.00288362, -0.0570157, -0.042793 ], [ -0.00952411, -0.00347843, -0.00026092 ], [ 0.0462939, 0.0018141, -0.0133751 ], [ -0.0186985, -0.00015356, 0.0233336 ], [ -0.00432627, -0.0191044, -0.0953671 ], [ 0.0299411, 0.00743113, 0.0331094 ], [ -0.0359943, 0.00491175, 0.0625613 ], [ -0.0595035, 0.00821835, -0.0110142 ], [ 0.0347848, 0.0189774, -0.00482898 ], [ 0.0262826, -0.033052, 0.0132277 ], [ -0.0114084, 0.0513278, -0.0791948 ], [ -0.00015334, -0.0603268, 0.0468261 ], [ 0.00473382, 0.00285205, 0.0267951 ], [ -0.0109409, 0.0146288, -0.0123157 ], [ -0.017987, 0.00149673, -0.0137082 ], [ 0.0172898, -0.0196303, 0.0202432 ], [ 0.0619485, 0.010725, -0.0113792 ], [ -0.0118001, -0.0044851, -0.0129567 ], [ -0.0515611, -0.00459047, 0.0290092 ], [ -0.00918726, -0.0351054, -0.0612877 ], [ 0.00185994, -0.00487922, 0.043987 ], [ 0.014118, 0.0440008, 0.0130536 ], [ 0.00453539, 0.00097605, -0.00921438 ], [ 0.00057162, -0.016334, 0.00968975 ], [ -0.00134703, 0.0190256, 0.00037838 ], [ 0.0379846, -0.0281337, 0.00439989 ], [ 0.0112544, 0.0181849, 0.00370058 ], [ -0.0378027, 0.0189785, -0.00651679 ], [ 0.0235484, -0.0212777, 0.00807742 ], [ -0.0442556, -0.0245356, 0.0248219 ], [ 0.022443, 0.0501894, -0.0317028 ], [ -0.0270757, 0.0325524, -0.0446792 ], [ 0.0268843, 0.00673917, -0.0123119 ], [ -0.005016, -0.0365048, 0.0569438 ], [ -0.0290126, 0.09527, 0.0682609 ], [ 0.0244592, 0.00383552, -0.0379314 ], [ -0.00300628, -0.103572, -0.0288885 ], [ 0.0267237, -0.0585484, 0.0302644 ], [ 0.005064, 0.00682286, -0.00620739 ], [ -0.0232424, 0.0562251, -0.0250576 ], [ 0.0437527, -0.0249552, -0.0167319 ], [ 0.0164691, 0.0167362, 0.0047395 ], [ -0.0585162, 0.0116584, 0.013347 ], [ 0.00399192, -0.0597033, -0.180121 ], [ 0.0109183, 0.0429881, 0.0135416 ], [ -0.0150668, 0.0187979, 0.161944 ], [ -0.0539806, -0.0905722, -0.00469409 ], [ 0.0532762, 0.0807115, 0.0122822 ], [ -0.00117941, 0.00865554, -0.0104857 ], [ -0.0279839, 0.00967896, -0.0230839 ], [ -0.0113859, -0.00435211, -0.00444634 ], [ 0.0307429, -0.0117675, 0.0276494 ], [ 0.0477251, 0.0644435, -0.106837 ], [ -0.0166576, 0.004878, -0.0263534 ], [ -0.0290489, -0.0712924, 0.129855 ], [ 0.0365495, -0.0174488, -0.0387378 ], [ 0.0176087, 0.0168678, 0.0321641 ], [ -0.0632919, 0.0139358, 0.0144251 ], [ -0.0127525, -0.0045912, 0.0123492 ], [ 0.00695504, -0.0242615, 0.00948337 ], [ 0.00366896, 0.0236996, -0.0166035 ], [ 0.00755091, -0.0201127, -0.00932287 ], [ -0.00618952, -0.0115991, -0.0054877 ], [ -0.00612597, 0.0312933, 0.0189566 ], [ -0.0175466, 0.0352072, -0.119953 ], [ -0.0238638, -0.0283702, 0.022117 ], [ 0.0391, -0.00248394, 0.0907443 ], [ 0.00979598, -0.0516281, -0.0264011 ], [ 0.00374351, 0.0123077, 0.0121853 ], [ -0.0158475, 0.0445338, 0.0149614 ], [ -0.0249284, -0.0481815, 0.00948599 ], [ -0.0530945, 0.0692018, 0.00426588 ], [ 0.076485, -0.0209667, -0.00774907 ], [ 0.0473058, -0.0220592, 0.0584746 ], [ 0.0298937, -0.00824419, 0.00991303 ], [ -0.0827921, 0.0264174, -0.0646856 ], [ 0.0269263, 0.0412224, -0.0159827 ], [ -0.0336344, -0.0319966, 0.0318634 ], [ 0.00854372, 0.00025756, -0.0145256 ], [ -0.0067941, 0.0191727, 0.0062101 ], [ 0.0105291, -0.0188519, -0.00107876 ], [ -0.00324763, -0.00261285, -0.00839752 ], [ -0.0183838, 0.0263255, 0.0516113 ], [ 0.00838741, -0.0108663, -0.0201106 ], [ 0.0157848, -0.0138213, -0.0301409 ], [ 0.00776472, -0.00817664, 0.0560657 ], [ -0.00283785, -0.0101815, -0.039507 ], [ -0.00696594, 0.0147021, -0.0106507 ], [ 0.0173403, 0.00016706, 0.035899 ], [ -0.0176076, -0.00290073, -0.0293432 ], [ 0.00465608, 0.00565676, -0.00482403 ], [ 0.0423669, 0.0266166, 0.00887631 ], [ -0.0199961, -0.0220427, 0.00391732 ], [ -0.0343916, -0.00130516, -0.0156796 ], [ 0.0440107, -0.0112733, 0.0609232 ], [ -0.0444075, 0.0259157, -0.0471252 ], [ -0.00314757, -0.0193415, -0.0115482 ], [ 0.0176088, -0.0472877, 0.060164 ], [ 0.0240981, 0.0149401, -0.0792465 ], [ -0.0475797, 0.0203661, 0.019822 ], [ 0.0110087, -0.0222005, 0.00887582 ], [ -0.013176, -0.0171713, 0.00838832 ], [ 0.0134794, 0.0334152, -0.0177069 ], [ -0.0233063, 0.0620641, -0.0187758 ], [ 0.00256872, 0.00182648, 0.0149274 ], [ 0.0187849, -0.0584258, 0.0107458 ], [ -0.0557756, 0.08852, -0.0296977 ], [ 0.0714542, -0.0762708, 0.0219165 ], [ -0.0104964, -0.00861867, 0.00336334 ], [ 0.0310012, -0.0496776, -0.0112802 ], [ -0.0210577, 0.0465491, 0.0429157 ], [ -0.00231486, 0.00462235, -0.024583 ], [ 0.00606269, 0.0420044, 0.0036119 ], [ -0.03064, -0.0270817, 0.00153892 ], [ 0.0291738, -0.0135466, -0.0149792 ], [ 0.0225096, -0.030289, -0.0542333 ], [ -0.0145293, -0.0233757, 0.0124183 ], [ -0.0147927, 0.0478621, 0.045581 ], [ 0.00141432, -0.0198749, -0.0156045 ], [ -0.0065021, 0.00573078, 0.00077927 ], [ 0.00174807, 0.00772754, 0.0123193 ], [ 0.0317426, -0.025366, -0.0664746 ], [ 0.0307905, 0.0123743, 0.0170811 ], [ -0.0598362, 0.0121161, 0.0543146 ], [ 0.0641697, 0.188462, -0.00475334 ], [ -0.0501887, -0.19341, -0.00652485 ], [ -0.0107822, 0.0107307, 0.00637763 ], [ 0.0670969, -0.00461978, -0.0874306 ], [ 0.0361858, 0.0121118, 0.0226145 ], [ -0.103171, -0.00639094, 0.0569559 ], [ 0.0106901, -0.0485643, 0.00120253 ], [ -0.0244901, -0.0173331, 0.00030211 ], [ 0.00834877, 0.0601296, -0.0102474 ], [ 0.0536647, -0.0452716, 0.00963186 ], [ -0.0631615, 0.0102409, 0.0133026 ], [ 0.0102828, 0.0301598, -0.0269181 ], [ 0.0249155, -0.0355386, 0.0554525 ], [ -0.0139868, 0.0382853, -0.0159655 ], [ -0.00903747, -0.00748101, -0.0392524 ], [ 0.02299, -0.0283234, -0.0587273 ], [ -0.0248332, 0.0559971, 0.0157177 ], [ 0.00127959, -0.0261357, 0.0437707 ], [ 0.0383616, 0.030891, 0.0310199 ], [ 0.0187661, 0.00719583, 0.00614762 ], [ -0.0516329, -0.0368766, -0.0447411 ], [ 0.0621453, -0.00503318, 0.0203147 ], [ -0.0696002, -0.00307129, -0.0323254 ], [ 0.0155066, 0.00609669, 0.0134513 ], [ 0.0423439, -0.0202686, -0.0644883 ], [ -0.00208413, -0.00402931, 0.0578258 ], [ -0.0326761, 0.0305129, 0.00986252 ], [ -0.0138387, -0.00018644, 0.0870858 ], [ 0.0284636, -0.00251712, -0.0190204 ], [ -0.0118491, 0.00179257, -0.068147 ], [ -0.003611, 0.0363053, -0.0154254 ], [ 0.0235975, 0.0120712, 0.028854 ], [ -0.0238523, -0.0437941, -0.024035 ], [ 0.00545615, -0.0104511, -0.0173538 ], [ -0.00496765, 0.00742452, 0.0112833 ], [ 0.00181596, 0.00143332, 0.00368082 ] ]
null
[]
null
null
null
-1,103.4541
null
0.054603
0.199922
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:24:17
9419750470907852300600659858655828406935299859206906023219284461147714808679441696508784729943388000347142314389915848110227463029418254532768402202712626
PO_9419750470907852300600659
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
6107456970942386414839817400189368313095805046477978650868714977174386687300861273313424204005546248562534086008529082040304079160990660953176756917517240
CO_6107456970942386414839817
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 23.027, 0, 0 ], [ -0.000001, 23.027, 0 ], [ -0.000001, -0.000001, 23.027 ] ]
[ [ 15.0878, 10.7384, 21.0294 ], [ 13.9971, 12.3179, 20.7451 ], [ 13.6407, 9.77453, 21.8026 ], [ 16.3508, 16.2249, 8.49071 ], [ 16.4379, 14.5971, 9.57816 ], [ 14.5993, 16.6201, 8.9387 ], [ 19.2237, 13.4381, 1.1308 ], [ 17.7891, 12.3906, 0.173306 ], [ 20.0808, 14.5088, -0.187366 ], [ 21.6948, 2.69679, 18.6281 ], [ 20.1849, 2.29014, 17.5875 ], [ 23.0592, 1.86992, 17.7437 ], [ 20.1909, 8.972, 20.6241 ], [ 20.5877, 8.21516, 22.4732 ], [ 18.4988, 9.58184, 20.4637 ], [ 6.09614, 11.5863, 20.5268 ], [ 4.74648, 11.5878, 19.2192 ], [ 7.64486, 12.4768, 19.7659 ], [ 4.21885, 8.60319, 14.4353 ], [ 3.76067, 10.7345, 15.6104 ], [ 4.2198, 7.13428, 15.589 ], [ 7.00014, 18.9678, 18.4226 ], [ 7.48972, 17.4099, 19.3254 ], [ 5.44715, 19.5783, 19.2551 ], [ 15.8369, 7.08754, 12.3243 ], [ 16.2854, 9.3006, 10.4318 ], [ 17.0461, 7.80415, 13.561 ], [ 13.8126, 15.9017, 20.0191 ], [ 14.7953, 16.5201, 18.2068 ], [ 13.2106, 17.4261, 20.9004 ], [ 18.8025, 6.831, 2.72116 ], [ 19.6948, 5.03415, 2.19656 ], [ 19.0464, 7.50321, 4.46909 ], [ 7.4247, 12.295, 8.5441 ], [ 6.06375, 13.7495, 7.60214 ], [ 6.6128, 10.5186, 8.11546 ], [ 7.40319, 21.1248, 9.57932 ], [ 7.59483, 22.8249, 10.4196 ], [ 7.20563, 20.0471, 11.3901 ], [ 15.5244, 22.437, 2.41662 ], [ 14.3902, 20.8683, 2.2841 ], [ 16.7841, 21.7433, 1.08001 ], [ 0.770935, 18.4873, 2.24682 ], [ 2.3498, 18.3815, 3.15653 ], [ -0.772264, 18.1144, 3.21768 ], [ 20.2444, 20.6781, 22.3396 ], [ 21.4257, 19.3497, 22.9461 ], [ 19.6547, 20.3639, 20.6436 ], [ 13.1083, 18.1361, 3.56038 ], [ 14.3589, 18.0082, 4.86767 ], [ 12.6233, 16.3467, 3.15223 ], [ 7.80256, 23.676, 16.4826 ], [ 9.31655, 22.7536, 15.5025 ], [ 7.15624, 21.8491, 16.6202 ], [ 10.2795, 10.0446, 23.1897 ], [ 8.47555, 10.5207, 23.0736 ], [ 9.82715, 8.14485, 23.0784 ], [ 5.09858, 7.2686, 22.1524 ], [ 7.33723, 6.61638, 22.4384 ], [ 5.19346, 9.10592, 21.7956 ], [ 12.3623, 22.1098, 13.2102 ], [ 12.22, 24.022, 13.0473 ], [ 11.9038, 21.467, 11.535 ], [ 21.6032, 3.02829, 0.931463 ], [ 21.3214, 1.25375, 1.18851 ], [ 21.7764, 3.57771, -1.15172 ], [ 13.6069, 3.47667, 19.0212 ], [ 15.1783, 2.94451, 18.1297 ], [ 14.0893, 3.90746, 20.8909 ], [ 13.9545, 13.1853, 12.6713 ], [ 12.0965, 13.2243, 12.8181 ], [ 14.096, 12.9188, 10.6017 ], [ 5.41689, 4.20188, 17.9007 ], [ 6.44162, 2.70423, 17.6787 ], [ 5.5044, 4.90992, 19.8093 ], [ 2.34524, 15.4795, 21.1287 ], [ 5.72678, 13.7871, 22.3314 ], [ 2.05335, 16.0246, 22.9724 ], [ 16.6461, 10.7258, 8.97577 ], [ 15.496, 10.8486, 7.50383 ], [ 18.3027, 10.762, 7.91502 ], [ 12.3259, 19.1936, 9.31387 ], [ 13.0872, 20.6188, 8.41547 ], [ 10.2566, 19.6252, 9.16048 ], [ 12.5073, 12.299, 7.01721 ], [ 10.7032, 11.8707, 7.51329 ], [ 11.9053, 12.8033, 5.33568 ], [ 14.4164, 0.961888, 6.81838 ], [ 15.7553, 1.00003, 5.37426 ], [ 12.9551, 1.98759, 6.10221 ], [ 21.1351, 15.7611, 19.2796 ], [ 20.6418, 14.4908, 17.925 ], [ 22.9724, 15.8116, 19.6593 ], [ 21.015, 17.2845, 6.31158 ], [ 21.5384, 18.9296, 7.13903 ], [ 19.1571, 17.4089, 6.45937 ], [ 10.9408, 13.9284, 2.50364 ], [ 9.22962, 13.8232, 3.19452 ], [ 11.3213, 12.5802, 1.15158 ], [ 9.72581, 5.1883, 22.3354 ], [ 11.4252, 5.23766, 21.0251 ], [ 9.49003, 3.49696, 23.1462 ], [ 22.2585, 2.64845, 11.1546 ], [ 22.9926, 4.3087, 10.6639 ], [ 20.3794, 2.48585, 10.9482 ], [ 20.4975, 8.73287, 6.7459 ], [ 21.5589, 7.76591, 8.08288 ], [ 21.4495, 10.3862, 6.73191 ], [ 0.697639, 7.08344, 10.3968 ], [ 1.32738, 7.44376, 12.2079 ], [ 2.34555, 7.00707, 9.47221 ], [ 6.38359, 14.8552, 4.25611 ], [ 5.34804, 13.2452, 4.1192 ], [ 5.0887, 15.8296, 5.70115 ], [ 21.6835, 11.7318, 16.6047 ], [ 20.0873, 11.0874, 15.8663 ], [ 22.5987, 10.4314, 17.6129 ], [ 22.8364, 20.4501, 9.46832 ], [ 21.9268, 21.9857, 9.33388 ], [ 22.5166, 19.4601, 11.7663 ], [ 12.3298, 20.8325, 21.1245 ], [ 11.7593, 22.2181, 22.216 ], [ 10.9025, 21.3771, 19.7749 ], [ 11.7713, 3.68866, 14.4348 ], [ 12.0505, 3.72108, 16.38 ], [ 12.1683, 5.21558, 13.4406 ], [ 8.78651, 13.7107, 12.9411 ], [ 8.40495, 12.9864, 11.1673 ], [ 7.70333, 15.1765, 13.2629 ], [ 17.5216, 1.08968, 16.0432 ], [ 18.3475, -0.379692, 17.0371 ], [ 17.4677, 1.35574, 14.1221 ], [ 16.5656, 10.3984, 16.1681 ], [ 15.9586, 10.0694, 17.9071 ], [ 15.8081, 11.609, 14.9594 ], [ 22.4425, 13.079, 4.67036 ], [ 21.8156, 14.999, 4.61172 ], [ 22.1816, 12.6141, 2.86204 ], [ 7.79675, 17.7268, 0.214981 ], [ 7.25952, 16.7354, 1.79197 ], [ 9.65668, 18.3735, 0.597017 ], [ 1.79895, 1.47192, 15.3918 ], [ 3.56815, 2.11904, 15.4959 ], [ 1.37388, 2.27754, 13.7083 ], [ 8.69659, 2.98687, 10.7594 ], [ 8.17903, 4.78351, 10.7348 ], [ 10.2157, 3.03918, 12.0976 ], [ 17.1201, 2.5697, 11.2938 ], [ 16.1583, 1.60788, 9.87939 ], [ 16.468, 4.31383, 11.6117 ], [ 2.9728, 13.208, 16.3225 ], [ 3.53672, 14.7961, 14.6407 ], [ 1.06256, 13.0526, 16.4834 ], [ 6.73763, 7.57124, 9.89375 ], [ 5.46334, 6.37959, 9.11971 ], [ 5.68438, 8.32687, 11.4149 ], [ 14.6032, 17.556, 15.2342 ], [ 13.6856, 19.0952, 14.4066 ], [ 14.0781, 15.7412, 14.6896 ], [ 4.9848, 17.6588, 14.2205 ], [ 3.26147, 18.8665, 14.1472 ], [ 6.10855, 18.3826, 16.0229 ], [ 3.2187, 10.4189, 5.9347 ], [ 3.10727, 9.00671, 4.76201 ], [ 2.18355, 12.039, 5.38504 ], [ 3.84047, 4.67316, 7.34126 ], [ 3.26495, 4.62838, 5.10102 ], [ 3.21771, 3.15485, 8.29854 ], [ 9.58599, 14.0363, 18.5172 ], [ 11.2525, 15.1852, 19.0576 ], [ 9.7727, 13.0882, 16.8929 ], [ 19.1526, 18.8939, 16.5456 ], [ 19.8617, 17.7894, 17.9835 ], [ 17.5282, 18.1537, 16.0183 ], [ 2.80082, 6.34934, 3.08015 ], [ 4.1685, 6.24838, 1.26543 ], [ 1.0599, 5.87718, 2.72948 ], [ 9.13999, 3.36052, 5.93442 ], [ 8.93925, 3.0939, 8.40399 ], [ 7.09709, 4.85777, 5.2866 ], [ 15.0363, 4.72354, 0.616738 ], [ 16.4737, 5.8409, 1.47467 ], [ 14.829, 3.23539, 2.03661 ], [ 3.76974, 17.9663, 7.21468 ], [ 4.69495, 19.1085, 8.50595 ], [ 2.20145, 17.7486, 8.16793 ], [ 9.28207, 0.862326, 1.63012 ], [ 8.96539, 1.8325, 3.26766 ], [ 7.93542, -0.352682, 2.20892 ], [ 23.3856, 19.7816, 14.3157 ], [ 23.7322, 21.1723, 15.553 ], [ 21.324, 18.4659, 14.418 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
12926664184671708634206427462189278703251794134648176032636701275652434059869737238598382403329827455592537157763912042152640890826341494099292844896779857
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.0756408, 0.0216214, 0.0157343 ], [ 0.0411317, -0.0221505, -0.00122164 ], [ 0.0369604, 0.00373327, -0.0113578 ], [ -0.0135178, -0.0549713, 0.0439482 ], [ 0.0168083, 0.0530576, -0.0395077 ], [ 0.00713573, 0.0150732, -0.00949264 ], [ -0.0373848, -0.0119928, -0.0543392 ], [ 0.0558792, 0.0407422, 0.0307128 ], [ -0.0235543, -0.0250488, 0.0129221 ], [ -0.0255416, -0.00036089, 0.0158251 ], [ 0.0123647, 0.0149441, 0.0113646 ], [ 0.00381631, 0.0114658, -0.00098941 ], [ 0.0399047, -0.0362172, 0.059494 ], [ -0.0355675, 0.0360981, -0.0697387 ], [ 0.00114552, -0.00533423, 0.0166403 ], [ -0.00702844, 0.0409048, 0.0222568 ], [ 0.00517544, 0.0240566, 0.010993 ], [ 0.00764298, 0.00443731, -0.00995818 ], [ -0.0192526, 0.0304619, 0.0317796 ], [ 0.00005506, -0.0306895, -0.0359037 ], [ 0.00679312, 0.0184847, -0.00780054 ], [ -0.0174195, 0.00043715, 0.00624838 ], [ -0.00729529, 0.0124034, -0.00473157 ], [ 0.0181506, -0.0159039, 0.00098614 ], [ 0.0220733, 0.0402767, -0.0215717 ], [ -0.00380067, -0.0443766, 0.013718 ], [ -0.0264783, -0.0181675, -0.0101866 ], [ 0.0184008, 0.0203314, -0.05475 ], [ -0.047758, -0.00568134, 0.0642849 ], [ 0.015104, -0.00135221, -0.00881129 ], [ 0.0132941, -0.0412772, -0.0225935 ], [ -0.010491, 0.0470937, 0.0244297 ], [ 0.0104216, -0.0176097, -0.0221005 ], [ -0.0749305, 0.0176205, -0.0570247 ], [ 0.0735985, -0.0756564, 0.0487335 ], [ 0.0185097, 0.048381, 0.0191998 ], [ -0.00233051, -0.0294607, 0.103543 ], [ -0.00461087, -0.0179522, -0.023861 ], [ 0.00043195, 0.0343546, -0.0703892 ], [ 0.022893, -0.0624356, -0.0614468 ], [ 0.0115365, 0.0330655, 0.0198975 ], [ -0.0213358, 0.0323101, 0.0368325 ], [ -0.0060386, 0.00008513, -0.0133685 ], [ -0.0193017, 0.00152669, 0.00888908 ], [ 0.0296469, 0.00407828, 0.0131204 ], [ 0.00063894, -0.0094589, 0.0102178 ], [ -0.014761, 0.0215554, -0.022312 ], [ 0.00990138, -0.00514772, 0.010445 ], [ 0.0003246, -0.0156131, -0.00388285 ], [ -0.00321238, -0.00157615, -0.00002041 ], [ 0.00304245, 0.0245478, 0.00357982 ], [ 0.0526416, -0.131159, -0.051755 ], [ -0.0247232, 0.05476, 0.0208911 ], [ -0.00409608, 0.0532469, 0.0139745 ], [ -0.0594696, -0.0549808, -0.01174 ], [ 0.0312016, 0.00934464, 0.00033245 ], [ 0.040893, 0.0276971, 0.00989018 ], [ 0.0775918, -0.0331646, 0.0246389 ], [ -0.0584411, 0.0018657, -0.0243381 ], [ -0.0018365, -0.0223429, 0.00673564 ], [ -0.0222209, 0.0244225, -0.00949438 ], [ 0.0211928, -0.0379647, 0.0223825 ], [ 0.0111149, -0.00641008, 0.0149106 ], [ 0.00766444, 0.045972, -0.0537928 ], [ -0.00064329, -0.00184799, -0.0190229 ], [ -0.0122658, -0.0463839, 0.0629115 ], [ 0.0101196, 0.00576853, 0.0232566 ], [ -0.0106248, 0.00280188, 0.00919598 ], [ 0.0141059, -0.0132262, -0.0309707 ], [ -0.0113782, -0.0108939, -0.0800237 ], [ 0.00118515, 0.00114981, 0.00283467 ], [ -0.0101896, 0.00873375, 0.0873226 ], [ -0.00863517, 0.0464757, 0.0721458 ], [ 0.00540195, 0.0135927, 0.0104344 ], [ -0.00690642, -0.0276911, -0.0787006 ], [ 0.0399413, -0.00069421, 0.0704541 ], [ -0.0419585, -0.0149603, -0.0551707 ], [ 0.00049407, -0.00952813, -0.055632 ], [ 0.0306879, 0.0246436, -0.0447262 ], [ -0.0237682, -0.00475345, 0.0198436 ], [ -0.016376, -0.0280561, 0.0380371 ], [ -0.0783742, 0.0251553, -0.0126062 ], [ -0.00241936, -0.00842934, -0.00373896 ], [ 0.0746102, -0.0142684, -0.00321502 ], [ -0.0513068, -0.0111182, -0.00148262 ], [ 0.0309588, 0.00279728, 0.0115969 ], [ 0.0257744, 0.00733117, -0.00523716 ], [ 0.003635, 0.0296359, -0.0391108 ], [ -0.0441812, -0.0123011, 0.0379802 ], [ 0.0298133, -0.0219578, 0.0181922 ], [ -0.0469761, -0.00894678, -0.0215325 ], [ 0.0283099, 0.0154713, 0.0406647 ], [ 0.0146129, -0.01157, 0.00577375 ], [ -0.036158, 0.0322485, -0.00300702 ], [ 0.0087846, -0.0184928, 0.0065883 ], [ 0.0180466, -0.0136299, 0.00271577 ], [ 0.0184827, -0.0208704, -0.021305 ], [ 0.00928247, 0.00095609, -0.00838027 ], [ -0.0190224, 0.0293639, 0.044021 ], [ 0.0444668, 0.011818, -0.0455269 ], [ -0.0766978, -0.00945798, 0.0484548 ], [ 0.00644712, 0.0037711, -0.00735844 ], [ -0.00000103, -0.0137375, -0.00791169 ], [ -0.028873, -0.0096615, 0.00094286 ], [ 0.0206419, 0.0183982, 0.00718939 ], [ 0.0470531, 0.0191647, 0.0495349 ], [ -0.0282171, 0.0211663, -0.0243016 ], [ -0.00802475, -0.025275, -0.0197122 ], [ 0.0496119, 0.0200993, 0.0353321 ], [ -0.0151052, 0.00299866, -0.0360575 ], [ -0.0336945, 0.00208333, 0.00152924 ], [ -0.0805356, -0.0114687, 0.0373495 ], [ 0.0222873, 0.0230851, -0.00193751 ], [ 0.0391851, 0.00052762, -0.0431284 ], [ -0.00436973, -0.0267132, -0.00633637 ], [ 0.0112602, -0.00622785, 0.0175183 ], [ -0.0388775, 0.010607, -0.0116191 ], [ -0.00840119, -0.0532466, 0.0458923 ], [ -0.0010905, 0.0157558, 0.0147026 ], [ 0.0267777, 0.0698609, -0.06241 ], [ -0.0765554, 0.0412288, -0.0487629 ], [ 0.0184448, -0.0127841, 0.0118337 ], [ 0.0570816, -0.0327628, 0.0367737 ], [ -0.00245075, 0.0186201, -0.00437711 ], [ 0.00108334, 0.0092826, -0.0362711 ], [ 0.0185485, -0.00327175, 0.0345416 ], [ 0.00205554, -0.00036868, -0.00868909 ], [ -0.00885506, 0.0159174, 0.0286945 ], [ 0.00790024, -0.0149265, -0.00870318 ], [ 0.0114695, -0.0125903, 0.0342023 ], [ -0.0281772, 0.0302694, -0.0591437 ], [ 0.00643081, -0.0183369, 0.0238897 ], [ 0.0250813, 0.00562808, -0.00424479 ], [ -0.00843326, 0.0200839, -0.0278315 ], [ -0.012467, -0.0193375, 0.026491 ], [ -0.00417007, 0.0502694, -0.0342136 ], [ 0.0181109, -0.0593581, 0.0207412 ], [ -0.0058887, -0.00114277, 0.027466 ], [ 0.0472054, 0.00434979, 0.0443554 ], [ 0.0133642, 0.0263274, -0.0331489 ], [ -0.0659381, -0.0249329, -0.0116929 ], [ 0.0548084, 0.0186645, -0.0475443 ], [ -0.0283895, -0.0119926, 0.0178061 ], [ -0.0228598, -0.0263404, 0.024572 ], [ 0.0311491, 0.00834669, 0.0141272 ], [ -0.0120377, 0.0078003, 0.00723356 ], [ -0.0429984, -0.00148767, -0.0211033 ], [ -0.0120575, -0.0551056, -0.0367994 ], [ 0.0197941, 0.0371363, 0.037178 ], [ -0.00331272, 0.0183926, -0.00242208 ], [ 0.0256999, 0.0240186, -0.0570423 ], [ -0.00836827, -0.0370823, 0.0692179 ], [ 0.0296441, 0.00868588, -0.0174365 ], [ -0.0439964, 0.00349616, 0.0382467 ], [ 0.0217177, 0.014661, -0.00571386 ], [ 0.0343862, -0.0193762, -0.0233376 ], [ -0.0250539, -0.0136428, -0.00985436 ], [ 0.0198127, -0.0416446, 0.0181585 ], [ 0.00990876, 0.0578068, -0.0134598 ], [ -0.0174721, 0.0519566, 0.0252188 ], [ 0.0442775, -0.0444094, 0.00234513 ], [ -0.0374977, -0.0332216, -0.0394393 ], [ 0.00217738, 0.0488024, -0.00087485 ], [ -0.00996586, 0.00680944, -0.00412096 ], [ 0.00667564, -0.0566869, 0.00813683 ], [ -0.0281677, -0.0477008, -0.026927 ], [ 0.00912008, 0.0271699, 0.0477182 ], [ 0.0124628, 0.0254543, -0.0275804 ], [ 0.0216939, 0.00426649, -0.0133768 ], [ -0.0209592, -0.0394056, -0.0133007 ], [ 0.00210088, 0.0262306, 0.0219833 ], [ 0.00378422, -0.00809032, -0.0112317 ], [ 0.00477716, 0.00062838, -0.0124151 ], [ 0.00284301, 0.010194, -0.00083107 ], [ 0.023346, -0.0335165, -0.0168554 ], [ -0.0458447, 0.0266369, 0.0204399 ], [ 0.00917967, -0.00089515, -0.0104528 ], [ -0.0844916, 0.0536535, 0.00596745 ], [ 0.0084739, 0.00000689, -0.0491077 ], [ 0.0895353, -0.067038, 0.0408865 ], [ 0.00721243, -0.0376896, 0.0737248 ], [ -0.0253722, -0.0155299, -0.0161041 ], [ 0.00616262, 0.0546914, -0.0671617 ], [ 0.0146436, 0.0133609, 0.0454854 ], [ -0.0117488, -0.0219793, -0.0424049 ], [ 0.0029789, 0.00097256, -0.0153515 ], [ -0.0483686, -0.019624, 0.0381861 ], [ 0.0286584, 0.00911917, 0.00269813 ], [ 0.0260342, 0.00911639, -0.0334355 ], [ -0.0342692, -0.0607774, -0.011089 ], [ -0.0253047, -0.00674498, -0.0257257 ], [ 0.0426672, 0.0594085, 0.0519442 ] ]
null
[]
null
null
null
-1,102.70803
null
0.047468
0.150507
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:20:09
2487562594354640772426334546456179947172036602136756311162319481118799914226694022836845456726659075835666228441316413777422690418556942747906274416405859
PO_2487562594354640772426334
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
6136003199397037504921789166271422416770382492210248086427089636133073599619648150082534503843767829215874576793305348784963396101309619720340309824215346
CO_6136003199397037504921789
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.8533, 0, 0 ], [ -0.000001, 24.8533, 0 ], [ -0.000001, -0.000001, 24.8533 ] ]
[ [ 7.23709, 4.67749, 2.70511 ], [ 6.69589, 4.31043, 0.721068 ], [ 8.64484, 4.17058, 3.43276 ], [ 19.6484, 0.013217, -0.658838 ], [ 18.0256, 1.04952, -0.412459 ], [ 20.8842, 1.1378, 24.1139 ], [ 2.85256, 20.3133, 0.072782 ], [ 4.18778, 20.0082, 0.934482 ], [ 1.87521, 18.9745, 0.776589 ], [ 20.4412, 13.113, 0.345605 ], [ 20.7945, 13.7103, 1.91571 ], [ 19.9697, 11.4302, 0.887631 ], [ 0.38512, 23.9867, 7.29019 ], [ 1.33455, 0.045952, 8.36072 ], [ 1.2393, -0.098982, 5.81401 ], [ 21.2466, 5.60719, 8.9035 ], [ 21.9911, 5.45031, 10.4062 ], [ 20.3149, 4.02515, 8.65326 ], [ 11.9227, 1.14478, 20.6144 ], [ 13.0941, 1.97585, 22.1749 ], [ 10.2302, 2.10524, 20.8724 ], [ 20.0619, 0.969992, 7.58707 ], [ 21.8615, 0.588023, 7.82405 ], [ 19.0825, -0.173069, 8.69435 ], [ 20.5457, 10.9397, 8.84449 ], [ 19.0259, 11.2843, 9.44299 ], [ 20.5459, 9.10313, 8.39413 ], [ 10.5056, 12.472, 13.1677 ], [ 9.73177, 11.0188, 14.4938 ], [ 10.4199, 11.6875, 11.4343 ], [ 24.0285, 20.6886, 12.7217 ], [ 23.0838, 20.1561, 10.9603 ], [ 0.708976, 20.1523, 12.4541 ], [ 23.3717, 4.06497, 14.1276 ], [ 23.0554, 2.37067, 15.0293 ], [ 23.4016, 5.14562, 15.1296 ], [ 21.0154, 19.5215, 8.51247 ], [ 19.3193, 19.3071, 9.19495 ], [ 21.3921, 20.0356, 6.76711 ], [ 1.98693, 13.2868, 20.8131 ], [ 2.46285, 13.4929, 18.8203 ], [ 1.41528, 14.6961, 21.4804 ], [ 6.94399, 19.6192, 3.29807 ], [ 7.44838, 18.0975, 2.31188 ], [ 8.14141, 20.8433, 2.76587 ], [ 7.53751, 21.1109, 16.3857 ], [ 6.37748, 20.4822, 17.5685 ], [ 9.06321, 21.3503, 17.1703 ], [ 8.15568, 18.5223, 8.55219 ], [ 7.61166, 18.8827, 6.83897 ], [ 10.1054, 18.9433, 8.57938 ], [ 6.54544, 10.321, 7.87616 ], [ 5.31568, 9.42282, 6.28497 ], [ 6.55296, 12.0766, 7.20985 ], [ 12.2509, 11.8159, 3.72251 ], [ 13.2414, 12.8653, 4.9928 ], [ 11.4355, 10.5003, 4.88271 ], [ 22.0008, 21.0958, 20.5667 ], [ 21.0637, 22.2253, 21.4322 ], [ 21.1452, 19.9932, 19.4103 ], [ 15.6082, 8.34432, 16.1855 ], [ 13.9183, 9.19333, 15.7712 ], [ 15.6765, 8.68462, 17.8988 ], [ 12.4246, 3.43477, 5.12394 ], [ 12.8652, 4.89505, 5.96171 ], [ 12.5287, 2.22429, 6.68738 ], [ 3.27508, 19.0602, 19.1453 ], [ 1.73913, 19.5284, 18.4073 ], [ 3.10263, 19.1251, 21.1553 ], [ 3.75485, 13.2632, 15.9967 ], [ 2.42511, 12.7906, 14.7835 ], [ 3.90251, 15.1722, 16.1442 ], [ -0.663389, 8.91214, 19.2138 ], [ 23.7798, 9.11255, 17.4438 ], [ 0.207557, 10.7999, 19.4609 ], [ 2.80068, 3.05801, 10.6302 ], [ 0.812579, 3.52712, 11.8697 ], [ 3.46473, 4.74747, 10.7632 ], [ 18.3412, 13.4411, 16.4024 ], [ 18.5865, 11.5297, 15.9436 ], [ 17.4248, 13.8831, 17.7444 ], [ 3.71615, 8.76192, 3.76963 ], [ 4.04807, 7.01162, 3.53679 ], [ 2.10119, 8.73901, 4.47377 ], [ 23.7909, 6.1416, 3.74751 ], [ 23.2626, 5.58073, 5.3788 ], [ 23.6708, 4.61298, 2.83635 ], [ 3.9998, 18.5905, 12.5648 ], [ 5.51069, 18.7706, 11.1773 ], [ 4.9773, 19.0509, 14.1085 ], [ 16.2093, 13.4307, 21.2128 ], [ 14.681, 14.9034, 21.523 ], [ 17.4511, 13.8473, 22.281 ], [ 12.1609, 20.993, 19.2769 ], [ 12.4944, 20.161, 20.5406 ], [ 11.8061, 22.7574, 19.8906 ], [ 20.1084, 18.4406, 15.4648 ], [ 21.572, 18.5301, 14.3897 ], [ 20.1733, 16.9169, 15.6191 ], [ 10.9342, 4.38249, 13.7726 ], [ 9.89005, 3.19084, 13.2441 ], [ 12.5293, 3.77539, 13.984 ], [ 15.5643, 20.0143, 10.5431 ], [ 15.46, 18.2796, 11.2968 ], [ 15.871, 20.9819, 11.8789 ], [ 20.0343, 3.15498, 18.4519 ], [ 18.7203, 2.1015, 18.2062 ], [ 20.9975, 2.25344, 19.7466 ], [ -0.513312, 2.47246, -0.461433 ], [ 0.639214, 1.31634, 0.61946 ], [ 0.388566, 3.41743, 22.8397 ], [ 7.45848, 3.64998, 21.9813 ], [ 7.59891, 5.34481, 21.6231 ], [ 5.77854, 2.94102, 21.074 ], [ 5.41817, 11.2354, 23.6603 ], [ 4.40006, 10.7685, 0.18755 ], [ 4.44912, 11.8825, 22.2958 ], [ 14.6486, 15.6656, 13.2455 ], [ 15.9364, 14.7874, 13.8971 ], [ 13.428, 14.5006, 13.1079 ], [ -0.514449, -0.594568, 16.9933 ], [ 23.4204, 22.9, 18.01 ], [ -0.834062, 23.2867, 15.7269 ], [ 19.0008, 8.12734, 20.3754 ], [ 20.3763, 9.23778, 19.9997 ], [ 18.9984, 6.59556, 19.4488 ], [ 8.86152, 9.13208, 21.2856 ], [ 7.62208, 10.1541, 22.3667 ], [ 10.4696, 9.04876, 22.2776 ], [ 12.9752, 17.2702, 23.2961 ], [ 14.3215, 17.1483, 0.297663 ], [ 11.6441, 16.1691, 23.4978 ], [ -0.495225, 16.6487, 23.556 ], [ 22.9028, 15.2637, 23.9897 ], [ 23.7031, 18.2125, 22.7354 ], [ 19.1716, 8.64984, 1.50936 ], [ 18.7328, 8.47551, -0.556681 ], [ 21.0602, 7.82746, 1.6405 ], [ 23.5626, 15.0074, 5.50105 ], [ 22.4267, 15.9721, 7.01151 ], [ 23.1902, 13.0764, 6.13239 ], [ 2.51052, 3.13848, 19.5162 ], [ 1.57637, 4.64995, 18.8841 ], [ 1.83482, 1.84209, 18.391 ], [ 8.75473, 15.0468, 1.29344 ], [ 9.87491, 14.1415, 2.43333 ], [ 7.93331, 13.9557, 0.509895 ], [ 3.27861, 0.813813, 2.87199 ], [ 4.59344, 1.71332, 3.20437 ], [ 4.01487, -0.542214, 1.89156 ], [ 23.8097, 9.96576, 13.9833 ], [ 22.9276, 10.8205, 12.111 ], [ 0.331181, 9.12491, 13.548 ], [ 12.2295, -0.686183, 8.75316 ], [ 13.2261, 22.5556, 9.20456 ], [ 10.7451, -0.75542, 9.70673 ], [ 4.01246, 8.07704, 12.5294 ], [ 5.16779, 8.83643, 11.2905 ], [ 5.2533, 8.09647, 14.2726 ], [ 8.69649, 8.50741, 15.7078 ], [ 9.24932, 7.16326, 15.036 ], [ 9.18338, 8.82047, 17.6725 ], [ 9.93201, 23.6184, 1.98935 ], [ 10.3431, -0.093627, 0.58709 ], [ 10.5253, 0.020278, 3.47063 ], [ 13.6006, 9.14417, 23.8743 ], [ 13.0913, 9.96489, 0.14127 ], [ 14.6948, 10.2992, 22.8786 ], [ 15.311, 12.8311, 8.7953 ], [ 15.6488, 14.2657, 10.1184 ], [ 14.2892, 11.2373, 9.45906 ], [ 14.735, 3.32739, 0.253008 ], [ 14.3228, 3.34215, 2.15735 ], [ 14.5585, 5.02446, -0.080977 ], [ 15.1454, 2.0442, 16.0287 ], [ 14.557, 1.65652, 17.5054 ], [ 15.3709, 0.445917, 15.5453 ], [ 16.5916, 16.7688, 2.08315 ], [ 17.7023, 18.4358, 2.04234 ], [ 17.8036, 15.245, 0.992241 ], [ 11.364, 8.33134, 8.86026 ], [ 11.6013, 6.8446, 10.3481 ], [ 9.37778, 8.57374, 8.98997 ], [ 7.83698, 0.231184, 12.1675 ], [ 6.99752, 23.5413, 13.4172 ], [ 6.32719, 1.20077, 11.7194 ], [ 20.5115, 20.2778, 2.92327 ], [ 21.9962, 19.5223, 2.50172 ], [ 20.68, 22.166, 2.76175 ], [ 16.2937, 21.889, 15.9724 ], [ 15.008, 21.404, 17.338 ], [ 17.7417, 20.4481, 15.2288 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9557034686933829719508661220529711641729820600162070708801157135904017444517845482041855265170977278744711276753449653052918650143702654132961272789243840
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.145641, 0.0344302, -0.105373 ], [ 0.0510097, 0.00464485, 0.0756945 ], [ 0.0972891, -0.039445, 0.0247866 ], [ -0.121065, -0.0435559, 0.00748157 ], [ 0.0404731, -0.0263771, -0.00587463 ], [ 0.0816144, 0.0708812, -0.00100698 ], [ -0.121316, 0.0222882, -0.0791245 ], [ 0.145606, -0.0143671, 0.0821161 ], [ -0.0218028, -0.00736962, -0.0067437 ], [ -0.0126061, 0.0190676, -0.049089 ], [ 0.0239445, 0.0354219, 0.0640457 ], [ -0.010604, -0.0347962, -0.005052 ], [ -0.0259175, -0.0146719, -0.0736496 ], [ 0.040921, 0.0382557, 0.0767034 ], [ -0.0163021, -0.0207129, -0.0023453 ], [ -0.0393621, 0.0106695, -0.0802536 ], [ 0.0379631, -0.00645085, 0.081447 ], [ 0.00320152, 0.00443363, -0.00379633 ], [ 0.00851602, 0.0579198, 0.071383 ], [ -0.0473959, -0.036052, -0.058839 ], [ 0.0385675, -0.022007, -0.00617401 ], [ -0.0107955, -0.0171082, 0.017209 ], [ -0.00870863, -0.00909709, -0.00277631 ], [ 0.0195266, 0.0146956, -0.0176153 ], [ 0.108619, -0.0483414, -0.0369993 ], [ -0.0987266, 0.0234061, 0.029416 ], [ -0.00099847, 0.0238468, 0.0106489 ], [ -0.0176027, -0.0540474, 0.00476812 ], [ 0.0221161, 0.0414308, -0.0545968 ], [ -0.00146838, 0.0138769, 0.0422841 ], [ -0.157294, 0.0167049, -0.0395442 ], [ 0.0267304, 0.0251855, 0.0542981 ], [ 0.127817, -0.0416145, -0.0172671 ], [ -0.00696267, -0.308902, -0.234613 ], [ 0.00656048, 0.0472434, -0.0172092 ], [ 0.00310058, 0.260843, 0.242294 ], [ 0.02403, -0.0090773, 0.0124719 ], [ 0.00124065, 0.0108821, -0.0281524 ], [ -0.0289696, -0.00264913, 0.0176729 ], [ 0.0527408, -0.105234, -0.117283 ], [ -0.00645261, -0.00359099, 0.0580538 ], [ -0.0428669, 0.100079, 0.0431966 ], [ -0.00650525, -0.0334858, -0.0100813 ], [ -0.00294438, 0.0106411, 0.0173274 ], [ 0.0117883, 0.0177871, -0.00328592 ], [ -0.0358178, 0.00667795, -0.0500659 ], [ -0.017306, -0.00756278, 0.0228361 ], [ 0.047924, -0.00021158, 0.0247333 ], [ 0.0661456, 0.0133172, 0.00485243 ], [ 0.00234237, 0.00228249, -0.00207964 ], [ -0.0733235, -0.0148977, -0.00110734 ], [ -0.0470369, -0.00789767, -0.069018 ], [ 0.0451922, 0.0300879, 0.0492819 ], [ 0.00390354, -0.0250047, 0.0185125 ], [ -0.00259254, -0.00873162, 0.0620928 ], [ -0.0159274, -0.024615, -0.0273791 ], [ 0.0213665, 0.0327883, -0.029233 ], [ 0.0654616, -0.0580745, -0.0406506 ], [ -0.0552775, 0.0440298, 0.0356133 ], [ -0.0169852, 0.00719839, 0.00337034 ], [ -0.0578296, 0.0226048, -0.0489595 ], [ 0.0451464, -0.0241904, 0.00196131 ], [ 0.0119826, 0.00457887, 0.0444394 ], [ -0.00527252, -0.071956, 0.0330986 ], [ 0.00821043, 0.0517675, 0.0149193 ], [ -0.00330306, 0.0149762, -0.0453791 ], [ 0.0247, -0.0117433, 0.0726743 ], [ -0.0230604, 0.0105349, -0.00189964 ], [ 0.00105857, 0.00397145, -0.0690374 ], [ -0.0133498, 0.0356666, 0.00888423 ], [ 0.0156076, 0.0136393, 0.010916 ], [ -0.00460272, -0.0441706, -0.0188377 ], [ 0.0317087, 0.0744293, -0.00302757 ], [ -0.00369786, -0.00383847, -0.00147266 ], [ -0.0289783, -0.0714522, 0.0087396 ], [ -0.0822171, 0.0157688, 0.0470989 ], [ 0.0781725, -0.0209794, -0.0386179 ], [ 0.00346247, 0.00276961, 0.00180848 ], [ 0.0774592, -0.0637318, -0.116909 ], [ -0.0223702, 0.0641752, 0.0331251 ], [ -0.0518942, -0.00383449, 0.0820491 ], [ 0.0262095, 0.0125923, 0.00397427 ], [ 0.0121664, -0.0144233, -0.00617744 ], [ -0.0364106, 0.00141852, 0.0064796 ], [ 0.00029424, 0.0107355, 0.00783402 ], [ -0.00734372, 0.00759204, 0.0171693 ], [ 0.00565061, -0.0150776, -0.0251649 ], [ 0.0752976, 0.0153522, -0.0228037 ], [ -0.0547289, -0.0100322, 0.0453877 ], [ -0.0147881, -0.00597907, -0.0265535 ], [ -0.121602, 0.0287382, -0.0459961 ], [ 0.05711, -0.0428464, 0.00021329 ], [ 0.0610972, 0.0214641, 0.0519443 ], [ -0.0547235, 0.160771, -0.187393 ], [ 0.0492452, -0.13687, 0.197523 ], [ 0.0100535, -0.0198726, -0.00632066 ], [ 0.0121657, 0.239677, -0.0333802 ], [ 0.0128247, 0.0340451, -0.00959411 ], [ -0.0205568, -0.272451, 0.0436535 ], [ 0.00261956, 0.112, 0.00886843 ], [ -0.0598309, -0.0837145, -0.0298876 ], [ 0.058166, -0.0279271, 0.0164092 ], [ -0.0083152, -0.0761606, -0.0710387 ], [ -0.0106939, 0.0229383, -0.00691573 ], [ 0.0131435, 0.0585701, 0.0816628 ], [ 0.0694096, 0.0290098, 0.0335077 ], [ -0.0641682, -0.041046, -0.022354 ], [ -0.0049659, 0.0136696, -0.0121036 ], [ 0.0365376, 0.00826916, -0.0230102 ], [ -0.0165059, 0.0417787, -0.0406278 ], [ -0.0197985, -0.047816, 0.0626128 ], [ -0.0633522, -0.0837553, -0.00884113 ], [ 0.00245573, 0.0578077, -0.0175885 ], [ 0.0557654, 0.0345961, 0.0265575 ], [ 0.0309625, 0.00520456, 0.0127629 ], [ -0.0140069, -0.00760768, 0.0130623 ], [ -0.027841, 0.0127059, -0.0101885 ], [ 0.010115, 0.0981862, -0.0340556 ], [ 0.0748186, -0.0396921, 0.0454995 ], [ -0.0831624, -0.0564587, -0.00517398 ], [ -0.00786644, 0.0323412, 0.126237 ], [ 0.0176857, 0.0421654, 0.0220999 ], [ -0.00723039, -0.0703862, -0.152436 ], [ -0.025925, 0.0224451, 0.030806 ], [ 0.0102058, -0.0118535, -0.00721855 ], [ 0.0157661, -0.013416, -0.0100301 ], [ 0.0198952, 0.00319843, 0.0145047 ], [ 0.0160505, -0.0223625, -0.0150345 ], [ -0.020485, 0.00115588, -0.0183091 ], [ 0.0869048, 0.0196732, 0.03527 ], [ -0.0334499, -0.00077297, -0.0533059 ], [ -0.0394309, -0.0244187, 0.0170328 ], [ -0.0547101, -0.02315, 0.0106137 ], [ 0.0470804, 0.0556982, -0.0220185 ], [ -0.00354259, -0.029122, 0.0124911 ], [ 0.0542199, -0.0382338, -0.0833035 ], [ 0.0191698, -0.00319149, 0.078721 ], [ -0.072252, 0.0263596, -0.0005383 ], [ -0.0695772, -0.0405338, 0.0894748 ], [ 0.0497371, -0.0374698, -0.0654016 ], [ 0.01305, 0.0779164, -0.0241944 ], [ -0.0251946, 0.0229577, -0.0189355 ], [ 0.0217016, -0.0157082, 0.0145273 ], [ 0.00523253, -0.00353431, 0.00866537 ], [ 0.10884, 0.137722, 0.103205 ], [ -0.00006915, 0.00043554, -0.00260746 ], [ -0.112223, -0.142249, -0.103126 ], [ -0.104475, -0.0928689, -0.039126 ], [ 0.114861, 0.0933646, 0.0359125 ], [ -0.0098207, -0.0049934, 0.00555378 ], [ -0.129691, 0.0955899, -0.0499161 ], [ 0.0383463, -0.0453456, 0.0797889 ], [ 0.0907581, -0.0507422, -0.0398468 ], [ 0.0519703, -0.0379464, -0.00951128 ], [ -0.0245679, 0.0418313, -0.0125494 ], [ -0.0303856, 0.00007024, 0.0215168 ], [ 0.0636629, 0.00396047, 0.0648217 ], [ -0.0139496, 0.00108461, 0.00804162 ], [ -0.0490925, 0.00216965, -0.0727427 ], [ -0.0601838, 0.180144, 0.137639 ], [ 0.0760464, -0.154743, -0.0599983 ], [ -0.0216637, -0.0227555, -0.0593905 ], [ 0.0330397, 0.0758541, 0.044816 ], [ -0.00613788, -0.0187698, 0.0041499 ], [ -0.0235823, -0.0551468, -0.0491524 ], [ 0.131199, -0.176949, -0.281251 ], [ -0.116665, 0.191465, 0.272795 ], [ -0.0120809, -0.0145777, 0.00788994 ], [ -0.0145923, -0.016156, 0.0357657 ], [ -0.0262485, -0.0555105, -0.0313704 ], [ 0.0328964, 0.0647248, -0.0114178 ], [ -0.0068048, -0.0437134, 0.0539296 ], [ 0.0061647, -0.0110886, -0.0419433 ], [ -0.00028085, 0.053488, -0.0183751 ], [ 0.0354193, 0.100717, -0.0842172 ], [ -0.0617427, -0.00841555, 0.131449 ], [ 0.0248462, -0.0909334, -0.0483586 ], [ 0.0629939, -0.013027, -0.0566005 ], [ -0.02666, -0.0527978, 0.00336315 ], [ -0.0454554, 0.0646566, 0.0478746 ], [ -0.0473413, -0.0609347, 0.0720498 ], [ -0.00768569, 0.0612407, -0.0580924 ], [ 0.0585193, 0.00078542, -0.015272 ], [ -0.0489137, -0.0575371, 0.051132 ], [ 0.0427722, 0.0656375, -0.0490856 ], [ 0.00510604, -0.00872303, 0.00030388 ], [ -0.0505937, 0.0634601, 0.0199035 ], [ 0.055255, -0.023369, -0.0188295 ], [ -0.002746, -0.0391292, -0.00485355 ], [ 0.035259, -0.0422154, -0.0147586 ], [ 0.0293944, -0.00965024, -0.0332051 ], [ -0.0653253, 0.0467408, 0.0531672 ] ]
null
[]
null
null
null
-1,103.0252
null
0.080784
0.387959
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:56:19
3818595213601857228627702249354962813032152961885774464083005284825695457459824700636190249938379511628057613839315455843176375044643288685614292256552370
PO_3818595213601857228627702
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
6154789351200151534846696294508471809456835831373395806848381427181721159280991714919031888361757896125550297762722762266580494872830188794759799726867431
CO_6154789351200151534846696
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 23.22573, 0, 0 ], [ -0.000001, 23.22573, 0 ], [ -0.000001, -0.000001, 23.22573 ] ]
[ [ 7.28146, 0.223976, 4.45261 ], [ 5.96593, 1.55956, 5.0131 ], [ 5.81528, -0.903681, 3.86846 ], [ 4.7579, 3.1178, 7.12144 ], [ 5.25478, 4.46408, 8.19473 ], [ 3.27369, 1.95092, 7.75468 ], [ 17.1592, 15.3351, 0.459258 ], [ 15.2628, 14.5734, 0.395266 ], [ 17.8316, 14.6555, -0.824417 ], [ 17.2893, 11.6146, 15.532 ], [ 18.8767, 11.8691, 14.7468 ], [ 16.8941, 10.0362, 14.9968 ], [ 20.3847, 20.1442, 19.8004 ], [ 21.1852, 21.0754, 20.9216 ], [ 20.0637, 18.7156, 20.3035 ], [ 4.75384, 9.54721, 10.1332 ], [ 4.47276, 11.4137, 10.315 ], [ 3.22649, 8.68607, 11.0291 ], [ 11.6901, 19.29, 3.07814 ], [ 10.3105, 20.6359, 2.66457 ], [ 11.7776, 17.6937, 2.07462 ], [ 9.15227, 14.745, 5.97308 ], [ 9.86946, 14.4339, 7.55262 ], [ 9.32154, 13.277, 4.90033 ], [ 17.8432, 14.5738, 10.0668 ], [ 19.5934, 13.4949, 10.8599 ], [ 18.4768, 16.071, 9.02077 ], [ 13.5388, 18.8049, 7.49441 ], [ 15.2293, 19.1921, 7.32269 ], [ 12.4574, 18.8893, 5.77053 ], [ 8.03267, 4.55585, 20.2907 ], [ 7.00758, 5.64837, 20.8619 ], [ 8.80332, 5.3022, 19.0397 ], [ 21.5805, 21.8453, 3.16299 ], [ 22.6853, 21.3997, 1.61181 ], [ 19.9146, 20.8909, 2.83071 ], [ 10.3427, 10.7382, 3.6402 ], [ 11.4134, 9.39474, 3.2975 ], [ 9.03669, 10.3141, 4.05836 ], [ 10.2082, 1.74392, 13.6052 ], [ 10.5788, 1.04298, 11.6475 ], [ 8.56122, 1.62214, 13.6033 ], [ 4.61297, 14.2628, 11.6741 ], [ 3.17329, 15.3502, 11.3632 ], [ 5.83704, 15.4708, 11.8474 ], [ 20.1134, 8.20883, 3.5909 ], [ 20.3845, 6.26633, 3.72809 ], [ 18.8786, 8.9257, 4.78342 ], [ 22.2219, 15.7301, 2.80674 ], [ 22.7275, 16.7347, 4.39969 ], [ 20.7372, 16.1285, 2.39918 ], [ 0.618763, 4.31144, 23.0965 ], [ -0.78698, 4.82704, 21.8599 ], [ 2.04221, 5.35285, 23.1018 ], [ 7.6573, 17.767, 13.2416 ], [ 9.24654, 18.3759, 13.7416 ], [ 6.63222, 17.4186, 14.8041 ], [ 9.3884, 19.2285, 20.505 ], [ 9.91116, 17.6138, 20.0632 ], [ 10.9746, 19.8085, 21.0458 ], [ 19.5776, 13.2697, 20.0008 ], [ 18.338, 12.7741, 18.5348 ], [ 20.0249, 11.702, 20.3801 ], [ 0.989467, 22.5798, 22.5239 ], [ 0.862215, 24.2866, 22.5274 ], [ 2.62695, 22.4301, 21.7524 ], [ 19.4042, 5.41736, 18.271 ], [ 18.3984, 6.38193, 17.0874 ], [ 20.4933, 6.64261, 18.9909 ], [ 5.72104, 9.9633, 4.91243 ], [ 5.81697, 9.43692, 6.58243 ], [ 4.23494, 11.2453, 4.95601 ], [ 17.6139, 22.2524, 11.0408 ], [ 18.4568, 23.7511, 10.9867 ], [ 16.5951, 22.7282, 12.1598 ], [ 13.2889, 18.2281, 12.5751 ], [ 13.2389, 20.0423, 13.4869 ], [ 13.9458, 18.4531, 11.0779 ], [ 17.5193, 9.64529, 7.80644 ], [ 15.9206, 9.1544, 8.53947 ], [ 17.8196, 11.9182, 7.91547 ], [ 10.9067, 4.9477, 7.22355 ], [ 10.0697, 4.85424, 5.59113 ], [ 11.1142, 3.33523, 8.21542 ], [ 21.2293, 3.41918, 4.67176 ], [ 21.6525, 3.25971, 2.81417 ], [ 21.3875, 1.70085, 5.16392 ], [ 6.69126, 12.4576, 16.5913 ], [ 5.63437, 13.4522, 15.3283 ], [ 7.85523, 11.3077, 15.6869 ], [ 21.871, 13.1164, 12.8105 ], [ 22.8741, 12.2644, 13.6593 ], [ 22.5965, 14.7338, 12.815 ], [ 8.99265, 10.3198, 12.7868 ], [ 9.91328, 11.6271, 11.5934 ], [ 7.55288, 10.2243, 11.6691 ], [ 6.17175, 18.632, 5.2189 ], [ 7.55819, 17.6014, 6.22803 ], [ 6.31997, 17.7829, 3.70346 ], [ 13.634, 21.9276, 21.737 ], [ 14.7864, 22.9171, 20.9094 ], [ 12.5871, 23.0823, 22.6806 ], [ 20.2862, 6.09444, 8.90976 ], [ 20.7939, 4.9832, 7.35193 ], [ 19.2252, 7.32513, 8.19616 ], [ 18.913, 18.6935, 7.51756 ], [ 18.9943, 19.7919, 8.97376 ], [ 19.101, 19.7626, 6.16123 ], [ 14.5181, 22.5861, 14.6799 ], [ 15.6339, 23.058, 15.9176 ], [ 12.9382, 23.4021, 14.7531 ], [ 11.4136, 6.47608, 15.1465 ], [ 10.869, 4.82308, 14.1572 ], [ 10.5772, 7.52322, 14.2227 ], [ 4.13502, 12.0524, 20.9665 ], [ 5.14514, 12.0935, 19.4269 ], [ 3.15519, 13.2225, 20.6113 ], [ 0.684653, 17.1741, 11.4363 ], [ 0.106699, 18.7583, 12.1255 ], [ 0.680818, 17.2246, 9.27775 ], [ 5.20913, 21.2133, 10.8665 ], [ 5.2026, 20.9241, 9.03752 ], [ 5.54044, 19.7753, 12.1059 ], [ 12.1378, 6.55043, 2.01109 ], [ 11.3775, 5.02996, 1.25194 ], [ 13.1857, 6.95258, 0.620603 ], [ 5.50189, 22.3036, 20.78 ], [ 6.98002, 21.1736, 21.052 ], [ 6.0933, 23.664, 19.8797 ], [ 15.9838, 7.29096, 14.1032 ], [ 15.8244, 8.29804, 13.0382 ], [ 14.3783, 6.61888, 14.4134 ], [ 4.88626, 7.68985, 23.0271 ], [ 5.89413, 7.65476, 24.54 ], [ 4.71026, 9.28888, 21.9667 ], [ 17.1, 20.0452, 2.51222 ], [ 15.7324, 21.1961, 1.41473 ], [ 17.0252, 18.1655, 2.0016 ], [ 17.153, 1.00979, 18.8728 ], [ 17.807, 2.65834, 19.0117 ], [ 18.397, -0.372713, 19.3539 ], [ 1.06845, 11.3908, 3.77462 ], [ -0.282994, 10.1119, 4.06896 ], [ 0.322834, 12.9869, 3.14755 ], [ 1.15846, 9.10984, 15.8111 ], [ 2.17108, 9.17161, 17.332 ], [ 1.853, 7.88733, 14.7001 ], [ 12.3423, 14.4555, 0.332114 ], [ 11.2325, 14.5051, -1.22393 ], [ 11.6717, 13.0801, 1.30143 ], [ 10.6918, 23.1029, 8.44874 ], [ 9.50879, 22.9552, 6.6674 ], [ 11.7554, 21.7506, 8.56625 ], [ 1.51863, 6.23476, 11.3719 ], [ 0.004297, 6.54293, 10.6962 ], [ 1.57436, 4.30615, 10.9243 ], [ 1.19506, 18.892, 6.06145 ], [ 3.09664, 18.7365, 5.5267 ], [ 0.361024, 20.1411, 5.34904 ], [ 10.3036, 1.32515, 0.92659 ], [ 8.97817, 1.5185, 2.3708 ], [ 9.51066, 2.04474, -0.332148 ], [ 13.3085, 14.2403, 15.0294 ], [ 15.0315, 13.7045, 14.7684 ], [ 13.3841, 16.3728, 14.5073 ], [ 10.2587, 14.7499, 18.9298 ], [ 11.5541, 14.3191, 17.4399 ], [ 9.19915, 13.5955, 18.6325 ], [ 19.8331, 3.3645, 12.9555 ], [ 20.0074, 5.08406, 11.8003 ], [ 19.3284, 3.62798, 14.5404 ], [ 13.403, 8.55768, 9.82654 ], [ 12.4809, 7.33914, 9.06263 ], [ 12.2359, 9.73697, 10.5743 ], [ 4.35018, 17.4804, 17.0117 ], [ 3.03403, 16.7226, 17.6813 ], [ 5.03065, 18.8292, 18.1624 ], [ 1.49986, 1.27408, 10.361 ], [ 0.071951, 0.909678, 11.061 ], [ 2.98769, -0.35879, 10.4688 ], [ 11.5608, 13.6311, 10.6787 ], [ 12.3726, 14.6526, 9.8047 ], [ 11.8881, 13.7971, 12.628 ], [ 0.649557, 15.8055, 20.1074 ], [ 0.700561, 16.3513, 21.9147 ], [ -1.08596, 14.9677, 19.9632 ], [ 22.3272, 9.50524, 22.2875 ], [ 21.0624, 8.90449, 23.6862 ], [ 23.7424, 10.5986, 23.2243 ], [ 21.8037, 21.2695, 13.6335 ], [ 20.332, 21.8265, 13.3013 ], [ 22.2055, 21.3608, 15.0414 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1145964995061103846242485925255639650063243755134103932629346542410315997957911087193122126490113056773004089124643273090229339175362448563283140662877366
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.0777392, -0.00284406, -0.0186278 ], [ 0.037886, 0.00520258, 0.0180165 ], [ 0.0552647, 0.00762859, 0.00914084 ], [ -0.04034, -0.0469441, -0.0131968 ], [ -0.00871942, 0.00485685, 0.0114453 ], [ 0.0375397, 0.0567127, -0.00089184 ], [ -0.12948, 0.0491543, 0.146047 ], [ 0.0488393, 0.0314436, 0.00458871 ], [ 0.0826435, -0.0708685, -0.138308 ], [ 0.0263641, 0.0712307, 0.0306246 ], [ 0.0206179, 0.0153782, -0.00927417 ], [ -0.0257201, -0.0691391, -0.00324078 ], [ -0.0127863, 0.168946, -0.15785 ], [ 0.0629714, 0.0499766, 0.0747234 ], [ -0.0487328, -0.21357, 0.0795401 ], [ -0.033795, 0.0139531, 0.0189157 ], [ 0.00381635, -0.0259678, -0.0012936 ], [ 0.0423464, 0.0103014, -0.031429 ], [ -0.0382255, 0.0266888, -0.0142129 ], [ 0.0441045, -0.0573118, 0.00069779 ], [ -0.0141398, 0.0258912, 0.00656342 ], [ -0.0176256, 0.0305323, -0.0161684 ], [ 0.00927622, -0.0147458, 0.0219149 ], [ 0.00764632, 0.0063984, 0.00978448 ], [ 0.0731994, -0.031639, -0.00039944 ], [ -0.0669314, 0.0522691, -0.0293044 ], [ -0.00998925, -0.038162, 0.0212851 ], [ -0.0776738, -0.0102295, -0.0076759 ], [ 0.0395101, 0.00720342, -0.0215595 ], [ 0.0432945, -0.00016516, 0.0329923 ], [ 0.0562943, -0.169307, 0.0209862 ], [ -0.118803, 0.115772, 0.0736218 ], [ 0.0647784, 0.0483439, -0.0968505 ], [ -0.00041441, -0.0348473, -0.0286658 ], [ -0.0205278, 0.0214166, 0.037082 ], [ 0.0154145, 0.0232735, 0.00086896 ], [ 0.377227, 0.165479, -0.124831 ], [ 0.0165971, -0.0337287, -0.00356552 ], [ -0.396528, -0.138548, 0.119167 ], [ 0.126819, -0.0199075, -0.0826675 ], [ -0.0150901, 0.0227725, 0.0588372 ], [ -0.123306, -0.0107686, 0.00710441 ], [ -0.0416538, -0.0307101, -0.00508069 ], [ -0.00907121, -0.00245991, 0.0062803 ], [ 0.0551852, 0.0291278, 0.00044382 ], [ 0.00822374, -0.03917, -0.0153008 ], [ -0.0182135, 0.0639766, 0.0121542 ], [ 0.00195179, -0.0164881, 0.00036066 ], [ 0.180876, -0.0152715, 0.0732583 ], [ -0.00689282, -0.0179772, -0.0364625 ], [ -0.175206, 0.0392464, -0.045427 ], [ -0.082777, -0.0314891, -0.0295743 ], [ 0.0567282, -0.00128825, 0.0367419 ], [ 0.0242102, 0.0395743, -0.00781281 ], [ -0.0345267, -0.0100871, 0.0225393 ], [ 0.0202729, 0.00407409, 0.00121286 ], [ 0.0143128, 0.00353122, -0.0120103 ], [ -0.021799, 0.0325059, 0.0118557 ], [ -0.0103051, -0.050662, -0.0232768 ], [ 0.0262671, 0.0311189, 0.0108197 ], [ -0.0752448, 0.0668138, -0.0800451 ], [ 0.0305111, 0.0242772, 0.029063 ], [ 0.0477288, -0.0959006, 0.0412039 ], [ 0.00123661, -0.0706567, -0.010909 ], [ -0.0152113, 0.0792046, 0.0120428 ], [ 0.0143123, -0.0175609, -0.00474164 ], [ -0.0125958, 0.0038879, -0.00334786 ], [ -0.00115176, -0.00120918, -0.00173614 ], [ 0.0120759, 0.0117707, 0.00425842 ], [ -0.0304393, 0.0423691, -0.0305659 ], [ -0.00280647, -0.0123558, 0.0411697 ], [ 0.0309939, -0.0438839, -0.0103996 ], [ 0.0977142, -0.0897941, -0.131582 ], [ 0.0450931, 0.0626023, -0.017435 ], [ -0.141845, 0.0345539, 0.135268 ], [ -0.0661293, 0.0568315, 0.160357 ], [ 0.0206548, -0.0558699, -0.0283326 ], [ 0.0481895, 0.0108073, -0.117202 ], [ 0.0363384, 0.100765, -0.0237297 ], [ -0.0150557, 0.0134158, 0.00253832 ], [ -0.0238587, -0.084657, 0.0137387 ], [ 0.00015632, -0.00829409, 0.0180132 ], [ 0.0115183, -0.0128607, 0.0224883 ], [ -0.0122962, 0.0196453, -0.0411339 ], [ 0.0079935, 0.00118773, -0.045084 ], [ 0.00203072, 0.00500898, 0.0361984 ], [ -0.00268038, -0.0178889, 0.00122823 ], [ -0.0221637, 0.00706265, -0.0147537 ], [ 0.0299706, -0.0326604, 0.0223526 ], [ -0.0187249, 0.0146764, -0.0120381 ], [ -0.14508, 0.0778459, -0.099014 ], [ 0.136116, -0.136446, 0.115048 ], [ 0.00658154, 0.039576, -0.0122639 ], [ 0.0306423, 0.0290453, -0.0380299 ], [ -0.0190455, -0.0269365, 0.0354302 ], [ -0.0235962, -0.0216044, 0.00587903 ], [ 0.0257105, -0.00711382, 0.0581247 ], [ -0.0380033, 0.0168911, -0.0297489 ], [ 0.00328357, -0.0219528, -0.0400959 ], [ -0.0263167, -0.0352308, 0.0348645 ], [ 0.0396568, 0.0321793, -0.0370536 ], [ -0.0042061, -0.00118209, 0.00594118 ], [ 0.0459441, -0.0693884, -0.0280427 ], [ -0.0113763, 0.0307886, 0.048252 ], [ -0.0215691, 0.0370995, -0.00361676 ], [ 0.00441254, -0.0163283, 0.0397569 ], [ -0.00350923, 0.00072219, 0.00177703 ], [ 0.00243148, 0.0240681, -0.0410094 ], [ -0.0257135, -0.0329526, -0.0473977 ], [ 0.0287786, 0.0200547, 0.0533529 ], [ -0.0167685, 0.0231516, 0.0126923 ], [ 0.0411889, -0.155409, 0.0501245 ], [ 0.0208958, 0.0338082, 0.0383052 ], [ -0.0735643, 0.114709, -0.0789152 ], [ 0.14525, -0.152371, 0.0283012 ], [ 0.010919, -0.00604888, -0.00286416 ], [ -0.151892, 0.160535, -0.0344592 ], [ 0.00648809, -0.00649662, -0.0971721 ], [ -0.00506872, 0.0115905, -0.00542793 ], [ -0.00726773, 0.0152171, 0.0887044 ], [ -0.0176911, 0.0175704, -0.00872922 ], [ 0.0139768, -0.020262, 0.0262902 ], [ 0.00446258, 0.0155702, -0.0382438 ], [ -0.00698163, -0.0317837, -0.0194526 ], [ 0.00144678, 0.00810445, 0.018888 ], [ 0.0165739, 0.0134008, -0.00783916 ], [ 0.0017543, -0.0452892, 0.0226668 ], [ -0.0101354, 0.00625469, -0.00524715 ], [ 0.0173772, 0.0409639, -0.0235953 ], [ 0.0886935, -0.228848, 0.248873 ], [ -0.0416806, 0.223984, -0.271102 ], [ -0.0397932, -0.010199, 0.011101 ], [ -0.0057158, -0.015545, -0.0316791 ], [ -0.00706122, 0.0256692, -0.00419449 ], [ 0.00469897, -0.0175244, 0.0439227 ], [ -0.0408769, 0.00999071, -0.0366778 ], [ 0.0507012, -0.0604278, 0.0356956 ], [ -0.00910858, 0.0432733, -0.00389281 ], [ -0.00031486, -0.0578528, 0.00313093 ], [ 0.0205177, 0.0196553, 0.00348235 ], [ -0.0190306, 0.0286343, -0.0119832 ], [ -0.00953912, -0.00129497, -0.00307603 ], [ 0.014514, 0.0199992, -0.00457404 ], [ -0.00501329, -0.0170719, 0.0128138 ], [ -0.00514383, 0.0150875, 0.022148 ], [ -0.00475525, 0.00005594, -0.00984277 ], [ 0.00357558, -0.0140516, -0.00913399 ], [ -0.0236338, 0.0052168, -0.016822 ], [ 0.0243376, -0.00147501, 0.0104747 ], [ -0.00521279, -0.00574654, 0.0115769 ], [ -0.0823572, 0.056623, -0.0515533 ], [ 0.0379334, 0.00243589, 0.0722577 ], [ 0.0420371, -0.0563087, -0.0078436 ], [ 0.0714553, -0.0685954, 0.0308653 ], [ -0.0849351, 0.0303762, -0.0391543 ], [ 0.0127107, 0.0379031, 0.0177994 ], [ 0.105313, -0.106176, 0.0561285 ], [ -0.0449435, 0.00740315, 0.0150249 ], [ -0.0552917, 0.0915975, -0.0548005 ], [ 0.0218868, -0.0226119, 0.117109 ], [ 0.0296277, -0.0214972, -0.0265094 ], [ -0.0573913, 0.0505136, -0.102094 ], [ -0.0201852, 0.0708679, 0.0014999 ], [ 0.00574323, -0.0100204, 0.00485843 ], [ 0.0042506, -0.0652585, -0.00604338 ], [ 0.164692, 0.100931, 0.00028028 ], [ -0.0149246, 0.0184808, 0.0339065 ], [ -0.136835, -0.119397, -0.0290491 ], [ 0.0361653, 0.0244399, -0.117529 ], [ -0.0160731, -0.0635577, 0.0352015 ], [ -0.0217569, 0.022399, 0.0745431 ], [ 0.0263262, 0.0507637, 0.0436924 ], [ -0.0422427, -0.0535469, -0.0386503 ], [ 0.00701913, -0.00307209, -0.00736524 ], [ 0.114114, 0.0866508, -0.0341371 ], [ -0.0923252, -0.0457806, 0.0549947 ], [ -0.0226532, -0.0307095, -0.01823 ], [ 0.164637, -0.00816115, -0.0710389 ], [ -0.118018, -0.0408388, 0.0627282 ], [ -0.0438141, 0.0410403, 0.0251539 ], [ -0.111406, -0.134781, 0.131179 ], [ 0.11706, 0.135118, -0.10789 ], [ 0.0154213, 0.0116223, -0.032115 ], [ -0.0285213, -0.00263054, 0.0363759 ], [ -0.0007382, -0.00906426, -0.0310613 ], [ 0.0303873, 0.00831492, -0.00150809 ], [ 0.0045545, 0.015974, 0.0456958 ], [ 0.0427141, 0.0242756, -0.0257786 ], [ -0.0533716, -0.0468878, -0.0246974 ], [ 0.058908, -0.0848528, -0.313051 ], [ -0.147725, 0.051556, -0.0293819 ], [ 0.094673, 0.0254136, 0.352631 ] ]
null
[]
null
null
null
-1,102.95217
null
0.081736
0.436613
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:24:14
3082376779858438359028759394163346371628306999475005112232395477572331914027982780110104981395546373732842482108896625968605008223386315283451786263881415
PO_3082376779858438359028759
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
6176525710666945294127375010647010660175322415643973721614256966880930205975937290120250143278841711144522830796830255185435079448035659169181033177138443
CO_6176525710666945294127375
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.27815, 0, 0 ], [ -0.000001, 24.27815, 0 ], [ -0.000001, -0.000001, 24.27815 ] ]
[ [ 19.2746, 3.79438, -31.9562 ], [ 17.8552, 5.01897, -31.4082 ], [ 18.7869, 1.9505, -31.7785 ], [ 47.408, 44.2985, 10.9277 ], [ 48.6128, 43.1818, 10.7029 ], [ 46.229, 44.1427, 9.75326 ], [ 9.18031, 0.685979, 17.2322 ], [ 8.93369, -1.31185, 17.4165 ], [ 7.65439, 1.54536, 16.9094 ], [ -4.89003, -10.732, 0.443331 ], [ -4.80291, -9.03358, -0.112744 ], [ -5.97621, -10.6488, 1.7494 ], [ 9.27024, 33.4083, 20.7892 ], [ 9.35928, 32.9054, 22.6237 ], [ 10.7737, 32.6556, 19.8738 ], [ -1.84931, 12.9526, 8.10738 ], [ -1.45772, 12.223, 6.28182 ], [ -0.871643, 14.6341, 8.12199 ], [ 37.0969, 24.1114, 12.4868 ], [ 37.7617, 22.4707, 11.754 ], [ 36.0493, 23.612, 14.1381 ], [ -0.807055, -24.0288, 13.7447 ], [ -0.794592, -25.9099, 13.2624 ], [ -2.42972, -23.0845, 13.0834 ], [ 29.2665, -33.6198, 16.5653 ], [ 30.9202, -33.9715, 17.0517 ], [ 29.3619, -31.7651, 16.8322 ], [ 6.97153, -27.7102, -25.9954 ], [ 8.60048, -28.5217, -25.9701 ], [ 5.76442, -28.756, -25.0082 ], [ -14.855, 5.24167, 5.66815 ], [ -16.0383, 4.04583, 5.64671 ], [ -13.439, 4.23625, 4.98363 ], [ -10.5762, 27.2192, 52.1178 ], [ -10.071, 27.0819, 50.4198 ], [ -9.20461, 28.5026, 52.5451 ], [ 15.2354, -29.0338, -15.0165 ], [ 15.889, -30.682, -15.6582 ], [ 13.2556, -29.4747, -15.083 ], [ 26.6559, 16.7962, 32.7476 ], [ 27.6899, 17.7164, 31.7641 ], [ 27.4506, 15.683, 33.9359 ], [ 0.681988, 0.815, -0.926278 ], [ 2.46563, 1.12005, -1.12422 ], [ 1.00892, -0.652014, 0.08757 ], [ -26.4878, 22.1165, 30.4722 ], [ -26.2226, 21.8923, 28.601 ], [ -28.5245, 22.4153, 30.6551 ], [ -28.6973, 9.08973, 20.4448 ], [ -29.9775, 8.46268, 19.5105 ], [ -29.1769, 10.8728, 21.0154 ], [ -14.1398, 61.9264, -21.2113 ], [ -14.5926, 61.7442, -19.4316 ], [ -15.375, 60.9768, -22.0441 ], [ 65.8635, 22.7749, 40.8286 ], [ 64.3716, 22.6832, 40.4002 ], [ 66.8685, 21.6554, 39.9616 ], [ 54.2274, -22.9187, 5.3057 ], [ 52.6408, -22.8165, 6.04872 ], [ 53.4821, -22.7887, 3.70845 ], [ 34.7242, 18.912, -14.5656 ], [ 34.2538, 17.6174, -15.2112 ], [ 34.3866, 19.0727, -12.6379 ], [ -10.3288, 7.29628, 61.4477 ], [ -11.8274, 6.44958, 60.7965 ], [ -8.92218, 6.08968, 61.0163 ], [ 6.15926, 1.63166, -1.2382 ], [ 6.79793, -0.233558, -1.26096 ], [ 6.82342, 3.09505, -2.58008 ], [ 44.8336, 4.61833, 23.5286 ], [ 45.0764, 6.20242, 22.4898 ], [ 46.0758, 3.44592, 23.5529 ], [ -1.21845, 59.6802, 27.7563 ], [ -3.07253, 59.7189, 26.8568 ], [ 0.222442, 60.3712, 26.7841 ], [ 9.68982, 38.1815, 8.53529 ], [ 8.66276, 37.2887, 9.52648 ], [ 11.1477, 37.3711, 9.17822 ], [ -18.8884, 20.165, 17.8254 ], [ -20.451, 21.1326, 17.8514 ], [ -18.2556, 20.27, 19.3397 ], [ 32.3698, 32.8894, 50.343 ], [ 32.9654, 31.466, 51.6141 ], [ 30.8674, 32.3144, 49.879 ], [ 15.7988, 31.6022, 17.5663 ], [ 14.9868, 31.7785, 15.8235 ], [ 14.2116, 30.5098, 18.4026 ], [ -0.833979, -27.7493, 25.2595 ], [ -2.01323, -28.6634, 24.2874 ], [ 0.299194, -29.2933, 25.838 ], [ 3.0683, 12.5293, 0.399701 ], [ 3.52454, 10.6997, 0.541182 ], [ 2.42378, 12.7112, -1.43492 ], [ 4.22622, 2.86161, 16.667 ], [ 3.32941, 1.63728, 17.8993 ], [ 4.0045, 4.70832, 17.5603 ], [ -36.6114, 53.0003, -28.4335 ], [ -37.3984, 51.9227, -29.7605 ], [ -35.3713, 52.1998, -27.4851 ], [ 1.57199, 49.8419, -16.562 ], [ 1.50221, 50.2021, -14.8763 ], [ 0.431247, 48.4406, -16.6634 ], [ -32.7164, 35.9735, 3.56958 ], [ -34.6196, 35.882, 3.32766 ], [ -32.3613, 34.3899, 4.00922 ], [ 23.3243, 33.8305, 12.1525 ], [ 24.9163, 33.2504, 11.5389 ], [ 22.6058, 34.7455, 10.857 ], [ -13.7955, -20.3472, 11.1758 ], [ -13.7734, -20.0249, 9.48426 ], [ -13.2252, -22.1026, 11.0607 ], [ -44.1493, 7.16283, 19.8929 ], [ -45.4664, 8.47891, 19.3165 ], [ -42.3515, 8.17082, 20.4563 ], [ -20.8524, -16.2565, 34.6542 ], [ -20.037, -17.4829, 35.4367 ], [ -20.7048, -16.4492, 32.9719 ], [ 17.5951, 14.4075, 32.1128 ], [ 19.2044, 13.9933, 32.2276 ], [ 17.0188, 13.8654, 30.2699 ], [ -24.2261, -1.2741, 42.6452 ], [ -25.0336, -0.614068, 44.2694 ], [ -24.7796, -0.53766, 41.0438 ], [ 43.7544, 3.86944, 32.1266 ], [ 43.8007, 4.64781, 33.7642 ], [ 43.3195, 2.12908, 32.1402 ], [ -10.08, -32.9141, -8.45286 ], [ -8.35866, -32.2976, -8.63532 ], [ -9.84163, -34.0527, -10.0655 ], [ 53.7465, -20.8205, -12.9651 ], [ 55.7016, -21.4345, -13.0845 ], [ 53.3287, -21.3165, -11.2499 ], [ 17.2449, -0.75639, 6.56491 ], [ 16.4232, -0.441085, 5.10307 ], [ 16.1326, -2.07772, 7.05068 ], [ -37.1593, -6.01637, 46.0507 ], [ -37.3987, -7.73547, 45.2318 ], [ -36.4482, -6.19525, 47.8825 ], [ 4.8833, -11.2705, -13.0329 ], [ 4.85919, -10.6492, -11.3624 ], [ 4.46603, -13.0495, -12.9102 ], [ 19.2337, 18.4386, 14.6468 ], [ 20.2872, 18.709, 13.3181 ], [ 20.59, 18.0308, 15.8855 ], [ 9.99348, 19.5393, -9.18443 ], [ 10.6919, 18.0238, -8.6179 ], [ 8.21284, 19.3183, -8.99169 ], [ 25.297, 54.8899, 30.1359 ], [ 24.6063, 56.3833, 30.3409 ], [ 24.9756, 53.4417, 30.8524 ], [ -6.58148, 6.82907, 3.71038 ], [ -6.27942, 6.12761, 5.36152 ], [ -5.71209, 6.33911, 2.31058 ], [ 15.7842, -27.2019, 21.3101 ], [ 14.0349, -28.1679, 20.6936 ], [ 16.5303, -26.7872, 19.9455 ], [ -4.44958, 18.1877, 46.6581 ], [ -3.82728, 18.4136, 44.9848 ], [ -5.90202, 19.1192, 46.4358 ], [ 37.6225, 41.6313, 2.33631 ], [ 37.5327, 42.8431, 3.78609 ], [ 36.3037, 40.2308, 2.41652 ], [ 22.9412, 18.0836, -30.5019 ], [ 23.9869, 16.7187, -29.9513 ], [ 24.1327, 19.981, -30.2873 ], [ -20.3014, 42.0686, 1.94067 ], [ -20.5815, 40.5761, 1.57857 ], [ -19.1968, 42.084, 3.32602 ], [ 6.78608, -28.3248, 30.4367 ], [ 8.12683, -28.7473, 31.6531 ], [ 6.59111, -26.7103, 30.8174 ], [ 3.16977, 30.8904, 0.744368 ], [ 2.91983, 29.298, -0.209234 ], [ 2.61224, 30.5142, 2.46412 ], [ -10.2313, -11.3283, 11.4398 ], [ -10.4021, -12.9344, 12.3135 ], [ -9.01411, -11.0176, 10.043 ], [ -5.27134, 6.31744, 12.4878 ], [ -3.8735, 7.69587, 12.402 ], [ -4.87105, 5.22908, 13.6953 ], [ 25.2891, -10.0227, -3.94823 ], [ 26.769, -9.7819, -5.13804 ], [ 24.4422, -11.4851, -4.33207 ], [ 23.8929, 10.3781, 41.9397 ], [ 22.5045, 9.36327, 42.564 ], [ 23.5929, 10.3261, 40.2325 ], [ 15.8529, 26.4476, 47.09 ], [ 17.5248, 27.0769, 47.4808 ], [ 16.0065, 24.5611, 46.6681 ], [ -13.3982, 13.9873, 19.5343 ], [ -11.8373, 14.0701, 18.6049 ], [ -13.7889, 12.2713, 20.2732 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
10840742553293081676261206881326374645725263889486658426122767730714641757827329542967692302145652041864335184491059882458617965134528488691983874498818499
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.0198712, -0.0234065, 0.0132974 ], [ 0.0212438, -0.0314139, -0.00913779 ], [ -0.00009019, 0.0447239, -0.00010682 ], [ -0.0193315, 0.0821267, 0.105232 ], [ 0.082098, -0.0763662, -0.0256576 ], [ -0.0604731, -0.00561469, -0.078122 ], [ 0.0347558, -0.0813586, 0.00820758 ], [ -0.00070533, 0.0824558, -0.00671708 ], [ -0.033439, 0.00119065, -0.00499879 ], [ 0.0443746, -0.0174563, -0.0499602 ], [ 0.00941279, 0.0187172, -0.0159982 ], [ -0.0562112, -0.00541499, 0.0533105 ], [ 0.0280976, -0.0113028, 0.00709806 ], [ 0.00491274, 0.00563505, -0.0220888 ], [ -0.0375355, 0.00405878, 0.0274343 ], [ 0.0329167, 0.0309712, -0.0369998 ], [ -0.0100258, 0.0165382, 0.0345316 ], [ -0.020349, -0.0472776, -0.00044254 ], [ -0.0182012, -0.0604977, 0.0439208 ], [ -0.0147743, 0.036232, 0.0186244 ], [ 0.0353171, 0.0174194, -0.0614808 ], [ -0.0452056, -0.0070026, -0.0232242 ], [ -0.0139642, 0.0480162, -0.00891809 ], [ 0.0557312, -0.0431701, 0.0230077 ], [ -0.0199935, 0.035952, -0.00282923 ], [ 0.0354225, -0.0234505, 0.0126367 ], [ -0.0146524, -0.0110522, -0.00429635 ], [ -0.0298497, -0.0032714, 0.0110037 ], [ 0.0117097, -0.0111171, -0.00039357 ], [ 0.018847, 0.010405, -0.00456073 ], [ 0.083888, 0.0489335, -0.00704758 ], [ -0.0847316, -0.0659677, 0.00237035 ], [ 0.00144845, 0.0144528, -0.00110235 ], [ 0.035739, 0.0343461, 0.0341814 ], [ -0.00431044, -0.0142955, -0.0377618 ], [ -0.0306098, -0.021898, 0.00148729 ], [ -0.0429704, -0.0403237, -0.0246761 ], [ 0.00393882, 0.0241522, 0.0134515 ], [ 0.050252, 0.0198207, 0.00974643 ], [ -0.0709793, -0.0349847, 0.0434262 ], [ 0.0545768, 0.0382061, -0.0365085 ], [ 0.0159922, -0.00642568, -0.00719912 ], [ 0.0174789, 0.00308587, 0.00109637 ], [ 0.0111317, 0.0211529, -0.0174608 ], [ -0.0298877, -0.0150054, 0.00701189 ], [ -0.058361, 0.00020847, -0.0269451 ], [ -0.00498166, 0.0019867, 0.0330521 ], [ 0.0685, -0.00458889, -0.0114682 ], [ 0.0508631, 0.0689664, 0.0621279 ], [ -0.0657233, -0.0236531, -0.042988 ], [ 0.0100643, -0.0486741, -0.0103771 ], [ 0.0182799, 0.014657, 0.0261484 ], [ 0.00473047, 0.0057139, -0.0046401 ], [ -0.0180257, -0.0213983, -0.018533 ], [ 0.189592, 0.0599789, 0.0979519 ], [ -0.213449, -0.0141143, -0.0717233 ], [ 0.0225844, -0.0438689, -0.0289648 ], [ 0.0392711, -0.00070555, -0.0155251 ], [ -0.0359529, 0.00088965, 0.056467 ], [ 0.014007, 0.0005236, -0.0458723 ], [ 0.0737217, 0.255895, 0.154331 ], [ -0.0877161, -0.252821, -0.0999574 ], [ 0.00825558, -0.010908, -0.0462627 ], [ 0.0172168, -0.0195137, -0.0114006 ], [ 0.00191069, -0.00356886, 0.00719154 ], [ -0.0180084, 0.0311211, 0.00449466 ], [ 0.0164137, 0.0311094, -0.0371833 ], [ -0.00351116, 0.0494451, -0.0188782 ], [ -0.0195761, -0.0823009, 0.0560033 ], [ -0.067884, 0.0743108, -0.00666627 ], [ 0.00486355, -0.037287, 0.016193 ], [ 0.0618779, -0.0353748, -0.00616501 ], [ -0.052627, -0.0079344, -0.0127786 ], [ 0.0881491, 0.0101623, 0.0201606 ], [ -0.0265054, -0.00281671, -0.00634743 ], [ 0.0420101, 0.0336898, -0.0526855 ], [ -0.0862945, -0.0367256, 0.0480861 ], [ 0.0396121, 0.00507145, 0.00125209 ], [ -0.0655847, -0.00800078, -0.133216 ], [ 0.0095301, -0.00404878, -0.00080455 ], [ 0.0514673, 0.0105895, 0.129604 ], [ 0.108059, -0.00775204, 0.0526216 ], [ -0.011741, 0.0411763, -0.0269108 ], [ -0.0968309, -0.0369907, -0.0294453 ], [ -0.0817069, -0.0391621, 0.00596045 ], [ 0.0191235, 0.00196895, 0.0215048 ], [ 0.0575401, 0.0345386, -0.0169326 ], [ 0.0587906, -0.0552636, 0.0423624 ], [ -0.0282107, -0.00775116, -0.0204163 ], [ -0.0285053, 0.0570976, -0.0141201 ], [ -0.00259592, -0.0353382, -0.0330302 ], [ -0.00873325, 0.0303563, -0.00345926 ], [ 0.0117417, 0.00557832, 0.043988 ], [ -0.0271619, 0.0253254, 0.0652303 ], [ 0.0220822, 0.0384608, -0.0371842 ], [ 0.0130789, -0.0616044, -0.0216937 ], [ -0.0424738, 0.0299387, -0.0517536 ], [ 0.0161588, 0.00134978, 0.0271051 ], [ 0.0313448, -0.0320357, 0.0207496 ], [ -0.0132811, -0.00896536, -0.0378768 ], [ 0.010583, 0.018607, 0.057717 ], [ -0.0143968, -0.0101499, -0.0162247 ], [ -0.0788662, 0.0866958, -0.0209398 ], [ 0.0414066, 0.0134283, 0.00195049 ], [ 0.0330013, -0.0956048, 0.0213915 ], [ -0.00947957, -0.020225, 0.0496846 ], [ 0.0135456, -0.00929289, -0.00752284 ], [ -0.0132689, 0.0359851, -0.0384302 ], [ -0.00578865, -0.0273452, 0.0367643 ], [ -0.00738756, 0.0307582, -0.0660698 ], [ 0.0113065, 0.00094676, 0.0229631 ], [ 0.0265289, 0.0635614, -0.00277353 ], [ 0.0384474, -0.0320132, 0.0171832 ], [ -0.0670964, -0.0363925, -0.032474 ], [ -0.0520347, 0.104104, 0.0296168 ], [ 0.0545845, -0.0902081, 0.0439178 ], [ 0.00531485, -0.0158425, -0.0742228 ], [ -0.146096, 0.019984, -0.0643507 ], [ 0.115125, -0.0312102, 0.0105027 ], [ 0.0153832, 0.0103009, 0.0586743 ], [ 0.00218104, -0.00878395, 0.044532 ], [ 0.022186, -0.00770537, -0.0415377 ], [ -0.010212, 0.0136526, 0.00054061 ], [ 0.00712753, 0.0185892, -0.0214247 ], [ -0.00577673, -0.00415012, 0.0122046 ], [ -0.00570322, -0.00610644, 0.00755739 ], [ 0.0276188, -0.0304138, -0.0466184 ], [ -0.00438052, 0.0138728, 0.0147148 ], [ -0.0260209, 0.0248364, 0.0319554 ], [ 0.0710537, -0.0339681, 0.00570622 ], [ -0.0716832, 0.0340727, 0.00411297 ], [ -0.00371513, 0.00164267, -0.00049611 ], [ 0.021921, -0.0126338, 0.0411643 ], [ -0.0233934, 0.0373765, -0.0729169 ], [ -0.00390424, -0.0270003, 0.0363907 ], [ 0.0154208, 0.00074054, 0.0336755 ], [ 0.00335335, 0.016493, 0.0189646 ], [ -0.0116898, -0.0019601, -0.0453673 ], [ 0.00569298, -0.00269513, -0.0129208 ], [ -0.00052076, 0.00654253, 0.0229281 ], [ -0.00406367, -0.0003514, -0.00651594 ], [ -0.0182958, -0.0147075, 0.0583264 ], [ 0.0312005, 0.0104648, -0.0615711 ], [ -0.0126717, 0.00152973, 0.0032671 ], [ -0.0129854, 0.021841, -0.0219055 ], [ 0.0255339, -0.0295893, 0.0123183 ], [ -0.00972757, 0.00585093, 0.00509807 ], [ 0.10523, 0.0133727, -0.0945121 ], [ -0.0645916, 0.0795802, 0.0220147 ], [ -0.0427637, -0.094569, 0.0632343 ], [ -0.0645528, 0.038743, 0.0481189 ], [ 0.0266816, -0.0155976, -0.00675971 ], [ 0.045198, -0.0308957, -0.0356694 ], [ -0.139158, -0.0756373, 0.116496 ], [ 0.0597127, 0.0290899, 0.0334355 ], [ 0.0771819, 0.0433368, -0.146888 ], [ 0.0317259, -0.0165389, 0.00703872 ], [ 0.0272113, -0.0131627, -0.0164992 ], [ -0.056861, 0.0279813, 0.0125635 ], [ -0.0157247, 0.00419566, 0.0145792 ], [ -0.00761329, -0.0320687, -0.0292821 ], [ 0.0202226, 0.0268693, 0.0151334 ], [ 0.0363238, 0.0820363, -0.00135446 ], [ 0.0010859, -0.00959577, 0.00932539 ], [ -0.0555554, -0.0590997, -0.00777192 ], [ 0.0245882, 0.210883, 0.0300528 ], [ -0.0398749, -0.217883, -0.0546672 ], [ 0.0156374, 0.00827057, 0.0202082 ], [ 0.0287151, -0.103926, -0.00112892 ], [ -0.0136227, -0.0001907, -0.0139408 ], [ -0.0235289, 0.107102, 0.00893518 ], [ -0.00487736, -0.0242686, 0.00148003 ], [ 0.00623959, 0.0299331, 0.0133819 ], [ -0.00343647, 0.00272448, -0.00638132 ], [ -0.0144788, 0.0133386, 0.00574752 ], [ 0.0194064, -0.00416107, -0.0241768 ], [ 0.00513803, -0.0196973, 0.0165902 ], [ 0.0108884, 0.105068, -0.095866 ], [ -0.0305374, -0.0404685, 0.00639536 ], [ 0.0288447, -0.0653667, 0.0841518 ], [ 0.0667117, 0.0611295, 0.00897453 ], [ -0.0289381, -0.0188081, 0.0176977 ], [ -0.0242123, -0.0461323, -0.0318894 ], [ 0.00600325, -0.0136208, 0.0450425 ], [ -0.00070737, 0.00253608, 0.0119231 ], [ -0.00017536, 0.0044727, -0.0602967 ], [ -0.00269196, -0.0396016, -0.00241279 ], [ 0.0044058, 0.00416519, -0.00600682 ], [ -0.00661118, 0.0394333, 0.011204 ], [ -0.0195731, -0.0214613, 0.00959682 ], [ 0.00585239, -0.00787096, -0.00667084 ], [ 0.00916361, 0.0268464, -0.0149314 ] ]
null
[]
null
null
null
-1,103.44491
null
0.06312
0.307791
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:10:17
5337304592230607260695395021280795944157601566794675447959688768709511004500754009877495944660359854882007427978428656004490356436571720001634818929355493
PO_5337304592230607260695395
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
6262432487170079203055448481115340725962801110198335854066727198357263579345600195062356806230313419444659123796193775169553644990430932229899620082374947
CO_6262432487170079203055448
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.38539, 0, 0 ], [ -0.000001, 24.38539, 0 ], [ -0.000001, -0.000001, 24.38539 ] ]
[ [ 20.4998, 1.74396, -32.0805 ], [ 21.1994, 2.21418, -30.3724 ], [ 18.959, 0.626534, -31.5306 ], [ 45.1243, 44.9034, 10.1864 ], [ 46.1464, 43.9084, 9.0896 ], [ 43.7448, 45.371, 9.02924 ], [ 13.5399, -1.06043, 20.2903 ], [ 12.4895, -2.33585, 19.8359 ], [ 14.9921, -1.4067, 19.4224 ], [ -3.74393, -9.40923, -0.058112 ], [ -3.25503, -7.65806, -0.582894 ], [ -3.59857, -9.47721, 1.71218 ], [ 5.11979, 33.4483, 20.6751 ], [ 5.68728, 34.4025, 19.0368 ], [ 6.29229, 32.2169, 20.4888 ], [ -1.67557, 12.6966, 9.7199 ], [ -1.02752, 11.5679, 8.55236 ], [ -0.366104, 13.9067, 9.95288 ], [ 38.3133, 23.1619, 12.2899 ], [ 38.9903, 22.8929, 10.3439 ], [ 37.5335, 21.5079, 12.5233 ], [ -0.620512, -24.1874, 13.195 ], [ -1.68349, -25.3141, 11.9429 ], [ -1.73433, -24.009, 14.5789 ], [ 32.5581, -36.3677, 17.3201 ], [ 33.6631, -37.7296, 17.9261 ], [ 33.0018, -35.4272, 19.1083 ], [ 8.67471, -26.6961, -22.1001 ], [ 10.479, -26.2779, -22.271 ], [ 8.1961, -25.0405, -22.3371 ], [ -12.2469, 2.66735, 6.11515 ], [ -13.945, 2.64339, 5.43073 ], [ -11.1958, 3.63972, 4.8275 ], [ -10.9154, 33.7335, 51.4843 ], [ -9.62846, 34.3326, 50.3489 ], [ -12.4823, 34.6796, 51.6405 ], [ 15.9515, -30.2889, -19.8341 ], [ 17.1393, -31.8367, -19.3904 ], [ 14.5651, -31.2789, -18.9304 ], [ 26.1298, 17.1133, 34.1289 ], [ 27.3906, 18.0737, 33.0135 ], [ 26.7862, 16.9924, 35.895 ], [ -2.11162, 3.74852, -3.36384 ], [ -0.5798, 4.53972, -4.32634 ], [ -1.45747, 2.56588, -2.36335 ], [ -27.8456, 20.415, 28.7165 ], [ -29.8745, 20.7531, 28.6118 ], [ -26.941, 22.0192, 29.2185 ], [ -31.6752, 11.4357, 23.5856 ], [ -33.0879, 12.2411, 22.3823 ], [ -30.553, 12.7176, 24.2214 ], [ -15.6975, 60.9473, -21.5885 ], [ -15.4089, 61.169, -19.7232 ], [ -17.2806, 59.7982, -22.0164 ], [ 65.4275, 21.9002, 40.7886 ], [ 64.7176, 22.2793, 39.1591 ], [ 66.3694, 20.4595, 40.7283 ], [ 55.8537, -21.6992, 3.47524 ], [ 54.9498, -22.18, 4.66978 ], [ 55.1664, -20.4116, 2.56542 ], [ 32.7163, 17.5395, -13.9678 ], [ 33.3109, 15.7385, -14.0828 ], [ 33.5276, 17.6919, -12.3417 ], [ -10.4068, 7.04863, 62.2306 ], [ -11.681, 5.85754, 61.5703 ], [ -8.43956, 6.6901, 61.974 ], [ 6.62605, 4.23693, -4.86194 ], [ 8.34355, 3.87728, -4.36233 ], [ 6.10743, 3.07891, -6.22047 ], [ 43.7018, 6.79032, 24.3584 ], [ 43.5582, 8.33349, 23.8608 ], [ 44.5576, 5.55121, 23.2422 ], [ 0.813678, 57.9047, 30.6543 ], [ -0.599578, 56.8331, 30.1954 ], [ 2.10354, 58.0809, 29.3149 ], [ 8.74683, 37.0262, 8.09392 ], [ 7.74857, 35.6479, 8.43994 ], [ 10.1487, 36.3528, 9.0073 ], [ -14.9475, 20.9457, 18.6893 ], [ -16.5804, 21.5326, 18.432 ], [ -15.0619, 19.3769, 20.0102 ], [ 27.9539, 34.5438, 50.1612 ], [ 26.7263, 35.6896, 49.4144 ], [ 28.6535, 33.2626, 49.108 ], [ 12.2592, 32.7473, 18.2781 ], [ 12.5633, 32.2199, 16.3657 ], [ 11.6161, 31.2246, 18.7844 ], [ 0.709523, -23.4325, 24.9887 ], [ -0.21202, -22.9501, 26.6054 ], [ 1.99833, -24.6447, 24.5828 ], [ 3.91594, 17.1833, -3.3031 ], [ 5.75291, 16.622, -3.42711 ], [ 3.31674, 15.4839, -2.79904 ], [ 3.24999, 2.51174, 15.6838 ], [ 1.70743, 1.97283, 14.4689 ], [ 2.09066, 3.90271, 16.541 ], [ -37.3182, 52.5395, -27.0764 ], [ -36.6739, 50.9776, -28.0946 ], [ -35.7322, 52.5945, -25.7857 ], [ 4.27769, 49.695, -17.1714 ], [ 4.64108, 50.901, -15.7838 ], [ 4.96087, 47.9339, -16.6322 ], [ -32.4732, 35.0815, 6.78488 ], [ -33.5539, 34.0383, 5.38962 ], [ -30.9845, 34.0089, 6.37694 ], [ 20.7109, 35.4626, 13.8616 ], [ 19.3605, 36.0215, 14.6179 ], [ 21.6002, 36.0136, 12.4393 ], [ -13.3231, -21.3925, 11.3074 ], [ -12.4916, -21.132, 9.76177 ], [ -12.7178, -22.507, 12.2423 ], [ -47.8688, 6.30197, 18.1432 ], [ -48.4295, 8.17793, 17.5257 ], [ -46.0878, 6.84926, 18.808 ], [ -19.7851, -15.3653, 34.4831 ], [ -20.0929, -17.3637, 35.0036 ], [ -21.4913, -15.1648, 33.7594 ], [ 19.3289, 15.1465, 30.0302 ], [ 20.8359, 14.6312, 30.9492 ], [ 18.0091, 14.0613, 30.7305 ], [ -20.1714, -2.25236, 41.9853 ], [ -20.5838, -2.00438, 43.7336 ], [ -21.0765, -0.727636, 41.5079 ], [ 43.7803, 3.20513, 32.8382 ], [ 43.5363, 4.06359, 34.3684 ], [ 42.7945, 1.62814, 32.3941 ], [ -8.73839, -34.0509, -9.92781 ], [ -6.98575, -33.4654, -10.1996 ], [ -9.73396, -34.7532, -11.3765 ], [ 54.6075, -20.3129, -12.9275 ], [ 56.2411, -20.6533, -13.3575 ], [ 54.1444, -20.5844, -10.999 ], [ 15.8558, -1.37924, 7.4402 ], [ 14.4115, -0.637834, 6.65382 ], [ 16.0459, -2.91134, 6.57804 ], [ -38.6483, -8.76002, 45.0126 ], [ -37.1027, -9.65605, 44.4828 ], [ -38.6945, -8.32009, 46.831 ], [ 3.88143, -12.2175, -10.0477 ], [ 5.26365, -11.9683, -9.00199 ], [ 4.41628, -13.5688, -11.088 ], [ 20.1721, 17.4048, 14.7853 ], [ 20.4183, 18.5638, 13.0618 ], [ 21.8217, 17.4723, 15.6947 ], [ 12.0114, 18.6429, -9.86849 ], [ 13.1405, 17.2129, -9.34686 ], [ 10.9524, 19.3933, -8.18663 ], [ 23.6881, 49.5138, 30.4887 ], [ 22.9394, 50.6773, 31.756 ], [ 25.7131, 49.6318, 30.8414 ], [ -4.2903, 7.65808, 5.3043 ], [ -4.86492, 6.29011, 6.03865 ], [ -4.56096, 7.21418, 3.55713 ], [ 13.8424, -26.199, 25.1014 ], [ 14.4796, -27.8343, 25.6991 ], [ 14.2299, -25.9831, 23.1575 ], [ -2.81877, 19.6663, 47.0941 ], [ -1.3746, 20.5354, 46.0663 ], [ -2.94613, 20.7408, 48.6028 ], [ 33.3974, 40.9122, 0.883568 ], [ 33.0049, 42.5712, 1.88792 ], [ 33.3929, 39.2207, 1.75408 ], [ 26.0893, 17.7314, -33.388 ], [ 25.8652, 16.0159, -32.4136 ], [ 26.8163, 19.2715, -32.5645 ], [ -20.5193, 45.9851, -0.727139 ], [ -20.8203, 44.2973, -1.36112 ], [ -18.8986, 45.819, 0.103353 ], [ 6.53225, -28.0695, 31.2719 ], [ 7.26577, -28.9035, 32.7438 ], [ 7.76483, -27.5521, 30.053 ], [ 3.87605, 29.6101, -0.181581 ], [ 4.85925, 28.7779, -1.69347 ], [ 2.79068, 27.8968, 0.108402 ], [ -11.4589, -13.1116, 10.782 ], [ -11.502, -14.6409, 11.8366 ], [ -10.0137, -13.3605, 9.7009 ], [ -5.16567, 5.76236, 13.1435 ], [ -4.78741, 7.50684, 13.5941 ], [ -4.71963, 4.73173, 14.5047 ], [ 25.0638, -11.4024, -2.05307 ], [ 24.8886, -12.4849, -3.25951 ], [ 23.7336, -10.6698, -1.66627 ], [ 24.3327, 11.1712, 41.7283 ], [ 22.7135, 11.2458, 40.6281 ], [ 25.7803, 11.9818, 40.8943 ], [ 14.8289, 27.7862, 50.1934 ], [ 16.4892, 28.765, 50.0666 ], [ 14.98, 25.8904, 50.2264 ], [ -9.95321, 13.0778, 19.3571 ], [ -9.02082, 13.2088, 17.7405 ], [ -10.386, 11.512, 18.8184 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1466696370490520233222132461044208244941480290083373305461703972526351587077631279116259299207258309959711704655218657095649504715754908521292814715882156
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.0459952, -0.0294363, 0.0469407 ], [ -0.00716835, 0.00410102, -0.0201283 ], [ 0.0450681, 0.0282542, -0.0280853 ], [ -0.0253367, 0.00803687, -0.00883407 ], [ 0.0154791, -0.00660864, -0.00439703 ], [ 0.0163712, -0.00223588, 0.0200619 ], [ 0.0111996, 0.0589283, 0.0515382 ], [ -0.0542763, -0.0435548, -0.0203581 ], [ 0.0527021, -0.00817464, -0.0412749 ], [ 0.010201, 0.0196191, -0.022249 ], [ -0.00964151, -0.0194125, 0.00592826 ], [ 0.00220765, 0.00477237, 0.0236035 ], [ -0.0227801, 0.0785218, -0.0658852 ], [ -0.0224323, -0.0106212, 0.0504262 ], [ 0.043555, -0.0617989, 0.00565537 ], [ -0.0242798, 0.0213567, 0.0226822 ], [ 0.0194622, -0.0343407, -0.0324112 ], [ 0.013245, 0.0160338, 0.00046523 ], [ 0.0225047, -0.0253187, -0.0733228 ], [ -0.0171364, 0.0170162, 0.0676072 ], [ -0.00483095, 0.00317517, 0.0114006 ], [ -0.0192564, -0.0413956, -0.0596517 ], [ 0.0405743, 0.0354863, 0.0357639 ], [ -0.0209863, 0.00578474, 0.0203503 ], [ 0.0287528, 0.00541163, 0.0822263 ], [ -0.00344934, -0.00774394, -0.0271871 ], [ -0.025551, 0.00012875, -0.0593254 ], [ 0.0414656, -0.0284439, 0.0038914 ], [ -0.00045039, -0.0221388, -0.00598343 ], [ -0.0372538, 0.0546896, -0.00088064 ], [ 0.0241077, 0.017866, -0.0207629 ], [ 0.00271003, 0.00328842, -0.0042313 ], [ -0.026361, -0.0222817, 0.0223762 ], [ -0.00173127, -0.0216772, 0.0230417 ], [ -0.00659248, 0.015595, -0.0117027 ], [ 0.011727, 0.00440938, -0.0163649 ], [ -0.0226591, -0.0764738, 0.0441078 ], [ 0.00584472, 0.055467, -0.0232382 ], [ 0.0118841, 0.0401055, -0.0257698 ], [ 0.0301858, 0.0195252, -0.0078423 ], [ -0.0302366, -0.029975, 0.037658 ], [ -0.00410832, 0.0103242, -0.028448 ], [ -0.00886681, 0.0660176, -0.0714095 ], [ -0.0346996, 0.00022649, 0.0195888 ], [ 0.0402989, -0.0659836, 0.0627871 ], [ -0.0596626, 0.0387085, -0.00052353 ], [ 0.089963, -0.00947173, 0.00483022 ], [ -0.0216184, -0.0223234, -0.00697928 ], [ -0.0584775, 0.00556555, -0.0268439 ], [ 0.0611246, -0.0210919, 0.0362816 ], [ -0.00356048, 0.0126748, -0.0117228 ], [ -0.0243365, -0.0406071, 0.00793006 ], [ -0.0199466, -0.00880752, -0.0186282 ], [ 0.0409308, 0.0440469, 0.0211444 ], [ -0.017359, 0.0519525, 0.0246521 ], [ -0.00562854, 0.00138959, -0.0103149 ], [ 0.031903, -0.05038, -0.00782653 ], [ 0.163424, 0.0141797, -0.12982 ], [ -0.129017, -0.0601494, 0.155505 ], [ -0.0299706, 0.0444768, -0.0320131 ], [ 0.0269525, -0.0470121, 0.0195365 ], [ -0.0267367, 0.0257204, -0.0252921 ], [ -0.00021847, 0.0271797, 0.0095887 ], [ 0.0298875, 0.00272384, 0.00063905 ], [ 0.027473, -0.00575435, -0.00219878 ], [ -0.0632399, -0.0101609, 0.00303334 ], [ -0.00624476, -0.0153862, -0.0148414 ], [ 0.00209938, -0.00364139, 0.00376648 ], [ 0.00731488, 0.0127985, 0.015495 ], [ 0.0149024, -0.168898, 0.0586908 ], [ -0.0140547, 0.132369, -0.0600278 ], [ -0.00301656, 0.0319049, 0.00273045 ], [ 0.00911585, 0.00555423, 0.00230216 ], [ 0.00815947, 0.00571402, -0.00918296 ], [ -0.022508, -0.00684617, 0.00488537 ], [ 0.0208647, 0.024535, -0.0135121 ], [ -0.0557605, -0.0354918, 0.00447648 ], [ 0.0348084, 0.00685091, 0.00779989 ], [ 0.0391741, -0.0805623, 0.0561342 ], [ -0.0420402, 0.0119174, -0.00883219 ], [ 0.00137748, 0.053832, -0.0553612 ], [ 0.00706026, 0.0160027, 0.0427344 ], [ 0.0132643, -0.0137302, -0.0146008 ], [ -0.0175203, -0.00315328, -0.0168947 ], [ 0.017192, 0.0251831, -0.087175 ], [ 0.00479986, 0.0251754, 0.0498845 ], [ -0.017908, -0.0476443, 0.0387615 ], [ -0.0417647, 0.0514321, -0.00082283 ], [ 0.0396115, -0.0339405, -0.0225693 ], [ 0.00135728, -0.0229514, 0.0272655 ], [ 0.0486152, -0.0491498, 0.0026819 ], [ -0.0368246, 0.0259637, -0.00027329 ], [ -0.0154173, 0.0193279, -0.00088239 ], [ -0.0896495, 0.0252698, -0.0160868 ], [ 0.0541699, -0.00230482, 0.0202126 ], [ 0.0375652, -0.0207437, -0.0121283 ], [ 0.0761626, -0.0485129, -0.0001942 ], [ -0.0216083, 0.0409437, 0.0283072 ], [ -0.0572163, 0.00662921, -0.0292073 ], [ 0.0136173, -0.0206647, 0.0279361 ], [ -0.00627882, -0.0164386, -0.00718917 ], [ -0.0115207, 0.0357617, -0.0180829 ], [ -0.0156564, -0.0489058, -0.0448545 ], [ 0.00813547, 0.0467501, 0.0344278 ], [ 0.00160008, 0.0187809, 0.0146895 ], [ 0.0802492, -0.0948074, 0.0158293 ], [ -0.0974176, 0.0611769, 0.0307201 ], [ 0.00243676, 0.0335625, -0.0433185 ], [ -0.102741, 0.164191, -0.085656 ], [ 0.0148442, -0.0106944, -0.0245804 ], [ 0.0867212, -0.151665, 0.106687 ], [ 0.0481894, 0.0557688, -0.00356804 ], [ 0.00857808, -0.0376086, 0.0168273 ], [ -0.0478399, -0.0144748, -0.00620279 ], [ -0.0423755, -0.0798866, 0.018291 ], [ 0.0341197, 0.0695709, -0.0171343 ], [ 0.019705, 0.010062, -0.00357714 ], [ -0.0036728, -0.0191215, 0.00989511 ], [ -0.00727487, 0.00763299, 0.00033284 ], [ 0.0108007, -0.0134591, -0.00506094 ], [ -0.0169373, 0.0133877, 0.0135934 ], [ 0.00856077, -0.0192223, 0.0167255 ], [ 0.010545, 0.00518287, -0.0273436 ], [ -0.00128191, -0.0388098, -0.0591129 ], [ -0.0144886, -0.00175941, 0.031208 ], [ 0.0150161, 0.0413363, 0.0279886 ], [ -0.00731792, -0.0116302, -0.00713404 ], [ -0.018697, -0.00086261, -0.00908454 ], [ 0.0288078, 0.00672946, 0.0162588 ], [ -0.0865066, 0.00907591, 0.0564691 ], [ 0.063663, -0.0113113, 0.00153779 ], [ 0.0153712, -0.00293767, -0.05845 ], [ 0.00147415, 0.0241148, 0.0202644 ], [ -0.0111228, 0.0164464, -0.00552829 ], [ 0.00308842, -0.0361628, -0.0172613 ], [ 0.00066997, 0.00145166, -0.00607769 ], [ -0.00180493, 0.0138867, 0.00937389 ], [ 0.00185616, -0.00905947, 0.0020253 ], [ -0.0346824, 0.0100769, -0.00367962 ], [ 0.0380182, 0.0134295, 0.025973 ], [ -0.00185837, -0.0164278, -0.0241116 ], [ 0.0251377, 0.0441441, -0.0482529 ], [ -0.00395499, -0.0415078, 0.0638164 ], [ -0.0235448, 0.00161457, -0.0228693 ], [ -0.0298494, 0.00751488, 0.0625276 ], [ -0.0185252, 0.0271633, -0.00382592 ], [ 0.0417719, -0.0305402, -0.0611481 ], [ 0.0455072, 0.0205496, 0.0180817 ], [ 0.00546376, -0.0177719, -0.0194441 ], [ -0.0550058, -0.00693774, -0.00558392 ], [ 0.0366116, 0.0834915, -0.0546499 ], [ -0.0351656, -0.102984, 0.0674649 ], [ 0.00504294, 0.0089214, -0.0156005 ], [ 0.0200342, -0.00745133, -0.0184215 ], [ -0.0026016, 0.0162789, -0.00977432 ], [ -0.0200729, -0.00938207, 0.0409142 ], [ 0.046195, 0.0489414, -0.0223842 ], [ -0.0471532, -0.0323435, 0.0344753 ], [ 0.00229708, -0.0119136, -0.00897005 ], [ -0.00302767, 0.0581029, 0.0182123 ], [ 0.0129618, -0.0650238, -0.0272109 ], [ -0.0122601, 0.0182687, 0.00398818 ], [ -0.0162565, -0.0392771, 0.0151277 ], [ 0.0226622, 0.0763724, -0.0204997 ], [ -0.00540156, -0.0375067, 0.00597526 ], [ 0.010235, 0.00527281, 0.00210614 ], [ -0.00225403, -0.00810734, -0.0038326 ], [ -0.00422737, 0.00382879, -0.00052337 ], [ -0.0177719, 0.00486114, 0.0159661 ], [ 0.00735255, -0.00330241, -0.0110056 ], [ 0.00533619, -0.00213791, -0.00257287 ], [ 0.0009191, -0.101668, -0.0430096 ], [ -0.0215011, 0.0377075, 0.0388127 ], [ 0.0199063, 0.0606547, 0.00339139 ], [ -0.00427891, 0.00190635, 0.0148683 ], [ 0.00620089, 0.00945607, -0.00424977 ], [ 0.00433495, -0.00388502, -0.01209 ], [ -0.0206746, 0.037123, -0.0269163 ], [ 0.0100982, -0.00626753, -0.00416209 ], [ 0.0100009, -0.0262241, 0.0300481 ], [ 0.209699, -0.00347294, 0.0557908 ], [ -0.0206314, -0.0897655, -0.105229 ], [ -0.187537, 0.0943315, 0.0507345 ], [ -0.0325839, -0.00313808, -0.00591561 ], [ 0.0429639, 0.00279348, 0.0118874 ], [ -0.00976107, -0.0144127, -0.0122833 ], [ 0.031718, 0.0006562, -0.00119723 ], [ -0.0360021, -0.0292215, -0.00118485 ], [ 0.00728645, 0.0303974, -0.00139856 ], [ 0.0336307, 0.0474289, -0.0153717 ], [ 0.00227783, 0.0387426, 0.0118718 ], [ -0.0435361, -0.0855388, 0.00614575 ] ]
null
[]
null
null
null
-1,103.48853
null
0.053968
0.217022
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:27:09
1828266585713244725009284936968824719368971142456163586159861388688271637048208064058998475373232461963010649887381416547330569328382374229343148533761225
PO_1828266585713244725009284
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
6329628786160532207312709419357526643370722234904936747770294018751065370011511139305513859092248826412930037166412621463390177991611187815530465064136367
CO_6329628786160532207312709
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 25.51181, 0, 0 ], [ -0.000001, 25.51181, 0 ], [ -0.000001, -0.000001, 25.51181 ] ]
[ [ 18.8955, 17.1773, 11.0142 ], [ 18.8738, 17.1111, 9.18769 ], [ 17.8106, 18.6468, 11.756 ], [ 17.7941, 5.00045, 22.9302 ], [ 17.5718, 5.79059, 24.5532 ], [ 17.0302, 6.05788, 21.6469 ], [ 14.1039, 1.6179, 21.6221 ], [ 12.6863, 1.00418, 22.446 ], [ 15.0789, 2.64786, 23.1304 ], [ 11.0552, 12.7483, 10.7284 ], [ 12.806, 12.346, 10.6877 ], [ 11.0887, 14.4596, 11.4452 ], [ 18.7341, 12.4919, 5.29748 ], [ 18.1482, 11.8874, 6.69598 ], [ 17.8601, 14.5166, 4.92812 ], [ 2.68426, -0.511364, 21.6967 ], [ 1.92249, 23.3536, 21.5244 ], [ 4.09516, -0.615499, 22.8766 ], [ 3.56335, 11.0447, 16.643 ], [ 3.01704, 12.864, 16.7378 ], [ 1.81734, 9.94626, 16.5563 ], [ 14.1597, 1.14103, 5.98461 ], [ 14.9187, 2.63617, 6.59118 ], [ 12.5434, 1.19536, 7.29426 ], [ 21.2191, 8.11017, 12.508 ], [ 22.1398, 7.46205, 14.3181 ], [ 21.3165, 6.89945, 11.2774 ], [ 1.07077, 23.7403, 6.91767 ], [ 1.1898, 23.1418, 8.88693 ], [ -0.719705, 22.9757, 6.23972 ], [ 5.38003, 16.8005, 7.47827 ], [ 4.66845, 16.0088, 5.92693 ], [ 3.5959, 16.8049, 9.15355 ], [ 5.33712, 7.18543, 13.5182 ], [ 5.93434, 7.35256, 15.1488 ], [ 5.66516, 5.3166, 13.2097 ], [ 20.3785, 22.5176, 1.65884 ], [ 21.6043, 23.5604, 0.871319 ], [ 21.0496, 20.7977, 1.38605 ], [ 11.3811, 2.01999, 1.34856 ], [ 10.0138, 2.4354, 2.42537 ], [ 12.6572, 1.73866, 2.93476 ], [ 18.4131, 3.70493, 10.1238 ], [ 19.2192, 3.20509, 8.34949 ], [ 16.7552, 4.46082, 9.64855 ], [ 12.8474, 8.66889, 14.4629 ], [ 11.9004, 9.46957, 13.2247 ], [ 11.1863, 6.81854, 15.4352 ], [ 20.3453, 23.0232, 11.3832 ], [ 20.9499, 25.3843, 11.2332 ], [ 22.3971, 21.8284, 12.5155 ], [ 9.56854, 0.344905, 9.43937 ], [ 8.3036, -0.485479, 10.2106 ], [ 8.55865, 1.46175, 8.32182 ], [ 22.6234, 19.3645, 6.48841 ], [ 21.3427, 20.2983, 7.27168 ], [ 21.7974, 18.1508, 5.31935 ], [ 9.66567, 20.4459, 19.1686 ], [ 9.80908, 21.8466, 20.1498 ], [ 8.3523, 19.2767, 19.9022 ], [ 10.2853, 14.0174, 20.0701 ], [ 10.6439, 13.8863, 18.2937 ], [ 9.27258, 12.7293, 20.6897 ], [ 4.26594, 10.2955, 3.94578 ], [ 5.81911, 10.6821, 3.09538 ], [ 4.48807, 10.329, 5.95263 ], [ 7.61442, 5.34196, 7.95209 ], [ 6.85634, 5.8121, 6.37404 ], [ 6.02936, 5.97889, 9.31946 ], [ 2.33395, 24.3961, 12.7713 ], [ 1.44705, 0.126333, 13.8553 ], [ 3.72224, 23.6409, 13.6359 ], [ 14.5554, 12.7792, 24.5485 ], [ 13.0862, 12.5841, 0.198743 ], [ 13.627, 13.6506, 23.3142 ], [ 6.84758, 21.2893, 13.9218 ], [ 10.7209, 19.1309, 3.87972 ], [ 8.51946, 20.5748, 14.5167 ], [ 23.3801, 10.4675, 17.1394 ], [ 22.7038, 11.368, 15.8506 ], [ 23.1563, 11.0523, 18.7589 ], [ 10.5965, 3.08125, 17.0556 ], [ 9.39391, 2.48298, 18.1866 ], [ 12.3582, 3.09325, 17.7874 ], [ 21.2421, 3.84009, 17.5358 ], [ 20.3218, 2.32549, 16.7316 ], [ 20.0375, 4.80309, 18.5085 ], [ 22.2191, 10.0334, 22.0048 ], [ 20.9277, 8.85495, 21.9231 ], [ 23.5422, 9.67817, 23.5048 ], [ 19.8122, 20.5279, 20.0814 ], [ 20.3838, 22.2351, 19.8565 ], [ 17.9801, 20.6266, 19.3366 ], [ 0.882187, 7.34769, 9.82029 ], [ 24.9349, 8.44849, 10.0112 ], [ 1.86488, 7.87271, 11.3146 ], [ 13.2135, 14.2411, 16.1605 ], [ 14.2903, 14.665, 17.447 ], [ 13.8967, 13.236, 14.9387 ], [ 5.58323, 21.0921, 3.57822 ], [ 5.64478, 22.0481, 5.30662 ], [ 3.78911, 20.781, 3.27872 ], [ 17.4521, 17.8809, 3.12328 ], [ 16.5131, 19.3138, 2.90657 ], [ 17.2967, 17.0034, 1.44508 ], [ 13.2586, 6.53895, 7.20247 ], [ 14.6887, 7.07514, 8.21554 ], [ 11.6965, 6.91703, 8.05327 ], [ 0.674132, 16.2094, 2.32709 ], [ 0.003709, 14.6478, 1.50866 ], [ 0.533022, 15.9627, 3.79133 ], [ 16.9826, 11.4154, 10.4991 ], [ 18.2781, 12.2615, 11.294 ], [ 17.5769, 9.74319, 11.401 ], [ 16.9508, 9.50658, 20.2382 ], [ 15.7869, 10.3173, 19.174 ], [ 17.5421, 10.6963, 21.2641 ], [ 23.8558, 13.2415, 6.82889 ], [ 21.9201, 12.677, 6.1156 ], [ 24.7256, 12.4802, 5.47886 ], [ 20.2798, 15.362, 16.3386 ], [ 19.6895, 15.9023, 14.6002 ], [ 18.9912, 15.4798, 17.6089 ], [ 16.6126, 1.35351, 15.276 ], [ 16.7285, 1.90765, 13.4826 ], [ 15.2464, 0.349296, 15.6272 ], [ 7.84818, 23.9615, 23.4576 ], [ 8.87055, -0.391167, 24.7747 ], [ 7.44361, 22.4004, 24.3787 ], [ 10.1668, 21.164, 6.75452 ], [ 10.6983, 21.8001, 8.19841 ], [ 11.2062, 22.011, 5.31086 ], [ 21.4478, 2.76538, 5.7468 ], [ 22.9645, 1.87295, 6.24205 ], [ 20.3905, 1.83521, 4.65857 ], [ 12.8532, 20.6525, 11.6769 ], [ 15.2591, 21.0095, 13.533 ], [ 13.3346, 20.4247, 9.79619 ], [ 8.59522, 18.296, -0.245137 ], [ 8.98897, 16.6365, 0.822993 ], [ 6.83047, 18.8982, -0.026272 ], [ 25.1634, 20.0475, 16.1309 ], [ 0.170081, 20.9821, 14.6394 ], [ 0.871616, 20.6223, 17.2568 ], [ 1.51626, 10.915, -0.09717 ], [ 1.87342, 10.5258, 1.72612 ], [ 2.7662, 12.2611, 24.5689 ], [ 9.5588, 8.57121, 22.4779 ], [ 10.387, 6.79635, 21.6358 ], [ 7.77254, 8.30395, 22.7192 ], [ 17.903, 6.7479, 3.0365 ], [ 19.3046, 7.20877, 2.38206 ], [ 17.8526, 8.05123, 4.39617 ], [ 2.3657, 3.12465, 5.54267 ], [ 2.80288, 1.57106, 6.66071 ], [ 1.68402, 4.34087, 6.54826 ], [ 3.97928, 14.099, 21.4149 ], [ 5.9508, 14.0734, 22.0209 ], [ 3.58958, 12.6357, 20.3413 ], [ 15.0465, 22.7892, 19.1358 ], [ 14.0943, 24.4813, 19.4291 ], [ 11.073, 19.6767, 17.8964 ], [ 1.36728, 19.1274, 21.4173 ], [ 0.204914, 17.7386, 21.9221 ], [ 2.6356, 18.1629, 21.5726 ], [ 22.2022, 15.9331, 23.6149 ], [ 21.3961, 14.8802, 22.1547 ], [ 21.8086, 17.5775, 23.2688 ], [ 12.0849, 9.94369, 2.26853 ], [ 11.5855, 9.701, 0.536755 ], [ 12.0306, 8.11665, 2.77375 ], [ 1.31288, 1.87255, 17.1482 ], [ 25.4338, 2.87929, 17.674 ], [ 2.07216, 1.05568, 18.9404 ], [ 9.2549, 14.2832, 2.92855 ], [ 7.91446, 16.5028, 10.8215 ], [ 10.4566, 12.8656, 2.69337 ], [ 6.39311, 4.16185, 2.26935 ], [ 4.8989, 4.96589, 1.90689 ], [ 6.88811, 3.49603, 0.689865 ], [ 3.00863, 16.7294, 13.8146 ], [ 3.90056, 18.0477, 14.4628 ], [ 1.43065, 16.2162, 14.8814 ], [ 21.2354, -0.241044, 21.4045 ], [ 19.8184, -0.424188, 22.4552 ], [ 21.4084, 1.47881, 21.2768 ], [ 3.80947, 5.55792, 22.6814 ], [ 1.83455, 4.03946, 22.3579 ], [ 2.99607, 6.82417, 23.9681 ], [ 13.2155, 21.2357, 1.56776 ], [ 11.8162, 20.2752, 1.20901 ], [ 14.2195, 20.8684, 0.009523 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11351306161898899971438136440248471800586316179423514183753833015467017222162834721111375382574975498377382470937312460385598011130015615467018186716258950
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.031402, 0.0330717, 0.0309699 ], [ -0.00430243, 0.0102378, 0.0131384 ], [ 0.0359683, -0.0446078, -0.0415046 ], [ 0.00406021, -0.00543163, 0.00278841 ], [ -0.00432203, 0.00508283, -0.00487456 ], [ 0.0002597, 0.00480215, 0.00973281 ], [ 0.0518477, 0.0633994, 0.0465369 ], [ -0.0294003, -0.0139538, 0.0216697 ], [ -0.0309075, -0.0380506, -0.0665546 ], [ -0.00583006, 0.021747, 0.015875 ], [ 0.0159176, -0.00321384, -0.00875156 ], [ -0.00281335, -0.0184625, -0.00721251 ], [ 0.0246432, 0.137239, -0.143389 ], [ -0.060745, -0.0410682, 0.126475 ], [ 0.0364745, -0.0941721, 0.0187851 ], [ 0.00248697, 0.00219724, 0.00361539 ], [ 0.00072824, -0.00037555, 0.00556657 ], [ -0.00632312, -0.00168871, -0.0121397 ], [ -0.0734001, -0.00594804, 0.00930669 ], [ 0.00805681, -0.0412823, -0.0112594 ], [ 0.0631341, 0.0522276, 0.00508083 ], [ -0.0788537, -0.0112598, 0.046166 ], [ 0.0115469, 0.0177054, -0.00342786 ], [ 0.0609721, -0.0124005, -0.0499636 ], [ 0.0343604, 0.0282329, 0.112362 ], [ -0.0443213, 0.0197827, -0.0837193 ], [ 0.00392147, -0.0483104, -0.0258921 ], [ -0.0639028, -0.0526637, 0.0507116 ], [ -0.00787864, 0.0239403, -0.0768079 ], [ 0.0753104, 0.0227643, 0.0315261 ], [ -0.0825315, -0.00024148, 0.072012 ], [ 0.0115211, 0.00510587, 0.026745 ], [ 0.0780788, -0.00343574, -0.0781472 ], [ -0.00243045, -0.0642999, -0.0503179 ], [ 0.0103992, 0.014491, 0.0405152 ], [ -0.0104548, 0.0438032, 0.00802815 ], [ 0.00441296, -0.0279651, 0.00133662 ], [ 0.00782672, 0.00738406, -0.00801703 ], [ -0.0113881, 0.0242215, 0.00681536 ], [ 0.0471618, -0.0144885, 0.0542013 ], [ -0.0205292, 0.0106406, 0.00274771 ], [ -0.0271789, 0.00178263, -0.0538289 ], [ -0.00715542, -0.0005372, -0.0648928 ], [ -0.0175122, 0.0160267, 0.0516158 ], [ 0.0303914, -0.016733, 0.0124207 ], [ -0.037557, -0.0971084, 0.0715443 ], [ -0.0329066, 0.0141365, -0.0253704 ], [ 0.0688008, 0.0753266, -0.0441474 ], [ 0.109413, 0.048789, 0.0342279 ], [ -0.0240704, -0.112167, 0.0128819 ], [ -0.0902618, 0.060253, -0.0479672 ], [ 0.0330406, 0.0570844, -0.0602021 ], [ -0.0512803, -0.0483905, 0.0472674 ], [ 0.0175586, -0.00362138, 0.0151084 ], [ 0.00833922, -0.0311447, -0.0303 ], [ -0.0216154, 0.0132541, 0.0119562 ], [ 0.0133017, 0.0230503, 0.0200893 ], [ -0.0124814, -0.112718, -0.0670787 ], [ 0.0284011, 0.067713, 0.0397126 ], [ 0.0292963, 0.0107942, -0.0163941 ], [ 0.0156562, 0.0448032, 0.00756307 ], [ -0.00364373, -0.0143242, -0.00258405 ], [ -0.01189, -0.0339751, -0.00006477 ], [ -0.00384151, -0.00652686, 0.0794794 ], [ 0.00778111, 0.00669905, 0.012868 ], [ -0.00015108, 0.00193388, -0.0810137 ], [ -0.0738604, 0.0342099, 0.0684639 ], [ -0.00154261, -0.00509349, -0.00716439 ], [ 0.0779546, -0.0283502, -0.0649819 ], [ -0.0274789, 0.0120183, -0.00846958 ], [ 0.0213515, -0.0177428, -0.00210024 ], [ 0.00844046, 0.00019155, 0.00794152 ], [ -0.0246363, 0.00185756, 0.0264669 ], [ 0.0412898, -0.00043241, -0.0064599 ], [ -0.00424683, 0.0148536, -0.0315803 ], [ 0.0364271, -0.0332714, 0.0100543 ], [ -0.0106339, -0.0264571, 0.0177306 ], [ -0.0389167, 0.0210856, -0.0208927 ], [ 0.0505718, -0.0669094, -0.0143317 ], [ -0.0301403, 0.0453399, -0.0335184 ], [ -0.0161699, 0.0197866, 0.0405191 ], [ 0.057995, 0.0258854, -0.0214515 ], [ -0.0139031, -0.0112295, 0.0263996 ], [ -0.041744, -0.00740548, -0.00561498 ], [ -0.0124234, -0.0325796, -0.0174356 ], [ 0.0139653, 0.0447961, 0.027331 ], [ -0.0000604, -0.00948773, -0.0098602 ], [ 0.0764616, 0.024884, 0.0576306 ], [ -0.0184099, -0.0330381, 0.00490751 ], [ -0.0526893, 0.0125098, -0.0565983 ], [ -0.0573701, -0.014073, -0.0196404 ], [ 0.00208498, 0.00087167, -0.0010961 ], [ 0.0534038, 0.00866551, 0.0270005 ], [ 0.00320109, 0.0189573, 0.0211356 ], [ 0.00574929, -0.00648807, -0.00648246 ], [ -0.00437312, -0.0114031, -0.0163608 ], [ -0.0615802, 0.033612, 0.00058358 ], [ 0.0379444, 0.0056694, 0.0272577 ], [ 0.0286603, -0.0354493, -0.0314057 ], [ -0.0118888, 0.0324725, 0.042937 ], [ -0.00558062, -0.0365645, -0.0586227 ], [ 0.0142103, 0.00455179, 0.00948731 ], [ 0.0297941, -0.0750636, -0.0301333 ], [ -0.0316347, 0.048621, 0.00071494 ], [ 0.00519469, 0.0138101, 0.0346105 ], [ 0.0163137, -0.00352742, 0.00065237 ], [ -0.0204401, 0.00710645, -0.00369637 ], [ 0.00226987, -0.00001001, 0.00502755 ], [ 0.0197219, 0.0206655, -0.331149 ], [ 0.0118468, 0.0329596, 0.00781985 ], [ -0.0328019, -0.0472258, 0.323101 ], [ -0.00497687, -0.0861168, 0.0195464 ], [ 0.0344363, 0.0476648, 0.0138979 ], [ -0.0277974, 0.0371331, -0.0310558 ], [ -0.0178978, -0.0707806, -0.0481279 ], [ -0.0163923, 0.00336633, -0.0153629 ], [ 0.0292197, 0.0650617, 0.0618853 ], [ -0.0869213, -0.0224926, -0.0224518 ], [ 0.0630761, 0.0307042, 0.0327022 ], [ 0.0215865, -0.0101187, -0.011273 ], [ -0.00430344, -0.00303844, -0.0361379 ], [ 0.0069285, -0.008616, 0.0442999 ], [ 0.00012869, 0.00905264, -0.0129322 ], [ 0.0516618, 0.0509622, -0.0337374 ], [ -0.00981242, -0.0166071, 0.0314669 ], [ -0.0358042, -0.0345673, 0.00177661 ], [ 0.0301846, 0.0245734, 0.0461864 ], [ -0.031281, -0.047112, -0.0426809 ], [ 0.0107612, 0.0226959, -0.00088885 ], [ -0.00757752, -0.0277571, -0.175181 ], [ 0.0394433, 0.0432542, 0.0982511 ], [ -0.0301013, -0.00902604, 0.0543302 ], [ 0.0074088, 0.0186414, 0.0230458 ], [ -0.00648533, -0.00365712, -0.0105901 ], [ -0.00078348, -0.0177547, -0.0121647 ], [ 0.0688949, -0.00080384, 0.0111449 ], [ -0.0713538, -0.00325937, -0.0602593 ], [ 0.00779942, 0.00391963, 0.0604145 ], [ -0.00559002, -0.00731434, 0.00568343 ], [ -0.0207828, 0.0188549, -0.00692269 ], [ 0.0305105, -0.023185, 0.0135669 ], [ -0.0156261, 0.00415905, -0.0360948 ], [ -0.00292485, -0.00674051, 0.0030068 ], [ 0.0167536, 0.0064716, 0.0323888 ], [ 0.0265087, 0.025878, -0.0170849 ], [ 0.0123005, 0.0169756, -0.0322655 ], [ -0.0444418, -0.046661, 0.037666 ], [ 0.0394381, -0.0692318, -0.034125 ], [ -0.0457607, 0.0821356, 0.0399093 ], [ 0.00430861, -0.0126158, -0.00475414 ], [ -0.125391, -0.0128136, 0.091702 ], [ 0.141263, 0.0358066, -0.0712835 ], [ -0.0143046, -0.0228537, -0.0233147 ], [ 0.0375432, -0.0804395, -0.00694828 ], [ -0.022754, 0.0487137, -0.0357743 ], [ -0.0228177, 0.0399691, 0.0423163 ], [ 0.0710066, -0.00469272, 0.031134 ], [ -0.0842397, -0.00393801, -0.0329784 ], [ 0.0164603, 0.00717777, 0.00587789 ], [ -0.051491, 0.027864, -0.00729188 ], [ 0.0404093, -0.0549287, -0.00830309 ], [ -0.0327552, 0.0390536, 0.053421 ], [ -0.145346, 0.0625734, -0.00121462 ], [ -0.00747049, 0.0313053, -0.00792612 ], [ 0.156127, -0.0917686, 0.0097457 ], [ -0.0112199, -0.0896064, -0.0355263 ], [ 0.0291776, 0.0366231, 0.0499033 ], [ -0.0183722, 0.0556266, -0.0187536 ], [ -0.0124066, -0.0567199, 0.00382801 ], [ -0.00181698, -0.00100174, -0.00744565 ], [ 0.00611547, 0.0374703, 0.00573581 ], [ 0.0393567, -0.0346335, 0.0639093 ], [ -0.0124933, 0.00468448, 0.00181933 ], [ -0.0298591, 0.0288541, -0.0682069 ], [ 0.00977361, 0.0120978, -0.0154289 ], [ -0.0136512, 0.0128867, -0.0059419 ], [ -0.0126108, 0.020938, 0.0132624 ], [ 0.0433045, -0.0159178, 0.0140542 ], [ -0.0435504, 0.0179773, -0.00173102 ], [ 0.00199075, -0.00196106, -0.0151045 ], [ -0.0738748, -0.0853968, -0.00737256 ], [ 0.0240763, 0.0513688, 0.0296799 ], [ 0.0550658, 0.0357706, -0.0334362 ], [ 0.0152113, -0.039167, 0.00523281 ], [ -0.0217683, -0.00769372, 0.0108041 ], [ 0.00689823, 0.0490848, -0.0128093 ], [ -0.112858, -0.0317274, 0.0290384 ], [ 0.0940119, 0.0684139, 0.014472 ], [ 0.0211493, -0.0348059, -0.0427424 ], [ 0.0561499, 0.0181487, -0.0172523 ], [ -0.0555482, -0.0274142, -0.0200126 ], [ -0.00998605, 0.0133517, 0.0253971 ] ]
null
[]
null
null
null
-1,101.99792
null
0.061382
0.332379
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:37:35
9579274948270568048864030724970871200879198237038161349870176166690139769287409480460584018344387621181285298714417605780924471069469329119077361921624595
PO_9579274948270568048864030
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
6342598990597137876943405269179045956352351618277316478642927197141948441275112972920857445741918562044087565352549193625862994183533971282118260095532479
CO_6342598990597137876943405
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.00134, 0, 0 ], [ -0.000001, 24.00134, 0 ], [ -0.000001, -0.000001, 24.00134 ] ]
[ [ 18.1972, 3.51695, -30.4171 ], [ 19.6232, 2.97951, -29.3428 ], [ 17.3557, 1.92845, -30.9735 ], [ 49.8205, 44.6747, 9.24907 ], [ 49.8511, 42.8923, 9.3418 ], [ 48.8425, 45.0361, 7.84987 ], [ 9.24666, 1.1199, 15.6065 ], [ 9.8856, -0.628865, 15.4729 ], [ 7.52879, 1.25703, 15.726 ], [ -4.25278, -10.2482, -0.559307 ], [ -4.87261, -8.53774, -0.170436 ], [ -3.49146, -10.8448, 1.0093 ], [ 6.9474, 29.8397, 21.0184 ], [ 7.1349, 31.3884, 21.9709 ], [ 8.73805, 29.3926, 20.1033 ], [ -0.607047, 13.0267, 8.41099 ], [ -0.922262, 11.9679, 6.75967 ], [ 1.3373, 13.5164, 8.74142 ], [ 37.1497, 21.963, 11.4095 ], [ 37.8078, 20.7276, 10.3519 ], [ 35.773, 21.2018, 12.4556 ], [ -2.10229, -24.8292, 11.8104 ], [ -0.333238, -25.2232, 11.2749 ], [ -2.58804, -23.508, 10.6375 ], [ 29.4264, -34.3269, 17.6341 ], [ 30.8745, -34.2277, 17.1122 ], [ 28.7098, -32.7298, 17.693 ], [ 6.24635, -27.4961, -25.8666 ], [ 7.4534, -28.6958, -26.0142 ], [ 5.09568, -28.5922, -24.563 ], [ -10.9863, 1.81542, 4.75803 ], [ -12.9136, 1.72233, 4.47921 ], [ -10.5292, 2.08966, 3.12978 ], [ -12.1504, 32.2754, 48.0692 ], [ -11.7416, 30.489, 48.0642 ], [ -10.5201, 33.0512, 48.5344 ], [ 15.0755, -29.6233, -16.2374 ], [ 15.849, -31.3517, -15.8725 ], [ 13.7541, -29.912, -17.7242 ], [ 27.5758, 15.9362, 34.0158 ], [ 29.2361, 16.6731, 34.0603 ], [ 28.2121, 14.3308, 34.9793 ], [ -1.37004, 2.13624, -2.89134 ], [ 0.220682, 3.20115, -2.92752 ], [ -0.599883, 0.68675, -1.82466 ], [ -25.4867, 23.5475, 29.6071 ], [ -25.2923, 22.8567, 27.9989 ], [ -27.2201, 23.4709, 29.686 ], [ -29.9228, 9.70418, 20.8108 ], [ -31.6264, 9.70721, 20.0007 ], [ -29.811, 11.1477, 22.1375 ], [ -13.1118, 59.8798, -18.7168 ], [ -13.8394, 60.4243, -16.8763 ], [ -14.4439, 59.3349, -19.6679 ], [ 64.2789, 22.7021, 39.808 ], [ 63.5046, 21.9133, 38.1239 ], [ 65.0695, 21.0915, 40.1821 ], [ 55.9974, -23.5837, 4.50938 ], [ 54.7016, -23.5336, 5.86005 ], [ 55.3067, -23.0848, 2.74172 ], [ 32.3853, 18.3321, -14.2398 ], [ 33.0454, 16.6786, -14.0477 ], [ 33.1357, 18.9188, -12.8459 ], [ -9.79558, 7.4956, 61.4941 ], [ -10.9565, 5.99254, 61.0344 ], [ -7.90064, 7.07515, 61.4271 ], [ 6.04449, 1.65647, -0.56577 ], [ 6.14449, 0.054031, -1.38771 ], [ 6.32839, 3.07969, -1.74836 ], [ 42.54, 5.15426, 23.8502 ], [ 42.9157, 6.48178, 22.8656 ], [ 43.8533, 4.03357, 23.1824 ], [ -1.46287, 59.4504, 27.647 ], [ -2.10393, 57.8824, 27.6869 ], [ 0.265052, 59.6793, 26.7589 ], [ 10.007, 37.7057, 10.3589 ], [ 8.95141, 36.5457, 11.3772 ], [ 11.6001, 36.7403, 10.4382 ], [ -18.7791, 19.4467, 17.5902 ], [ -20.2465, 19.9392, 16.6986 ], [ -18.8851, 19.9928, 19.31 ], [ 31.1743, 33.9692, 49.7246 ], [ 32.6316, 33.6214, 48.6382 ], [ 30.0534, 32.4245, 50.2551 ], [ 13.321, 33.7168, 18.1283 ], [ 13.8413, 32.9795, 16.4075 ], [ 12.5958, 32.0003, 18.8415 ], [ -0.403169, -26.8079, 24.7106 ], [ -1.69805, -27.2911, 23.7738 ], [ 0.738632, -28.1924, 24.6344 ], [ 3.08944, 13.5247, 0.521979 ], [ 4.45739, 12.3158, 0.17985 ], [ 3.15107, 13.7272, -1.38365 ], [ 4.78166, 1.9344, 16.6646 ], [ 3.6562, 0.615487, 16.0742 ], [ 3.77751, 3.47604, 16.8385 ], [ -36.6582, 52.4747, -29.3657 ], [ -37.2846, 51.3075, -30.6006 ], [ -35.4294, 51.4162, -28.3721 ], [ 4.50905, 48.9106, -15.433 ], [ 5.8822, 49.4566, -14.1641 ], [ 3.7756, 47.314, -15.2946 ], [ -31.7972, 35.3795, 3.27923 ], [ -33.2017, 35.9371, 3.95847 ], [ -31.403, 33.6342, 4.44567 ], [ 22.9588, 33.4064, 12.1476 ], [ 24.6813, 33.1633, 11.9369 ], [ 22.7729, 34.7433, 10.7723 ], [ -12.1411, -20.5551, 10.215 ], [ -12.1561, -20.7075, 8.4235 ], [ -11.4632, -22.5113, 10.642 ], [ -45.8788, 5.57017, 19.6769 ], [ -47.001, 6.77499, 19.1504 ], [ -44.5466, 6.11372, 20.598 ], [ -20.5765, -16.5681, 34.5993 ], [ -18.6953, -17.5971, 35.2009 ], [ -20.8668, -17.8554, 33.3799 ], [ 18.0742, 14.4448, 31.3784 ], [ 20.024, 13.8601, 31.541 ], [ 17.6428, 14.0346, 29.53 ], [ -23.9717, -1.37524, 40.5185 ], [ -24.6647, -0.400171, 41.9409 ], [ -24.7553, -1.01176, 38.6176 ], [ 43.1144, 3.70562, 33.0807 ], [ 43.4148, 4.88401, 34.7551 ], [ 42.1538, 2.23817, 32.9722 ], [ -10.3781, -31.3294, -9.83882 ], [ -8.73983, -30.9341, -9.4763 ], [ -10.2698, -32.462, -11.137 ], [ 55.1213, -19.9343, -12.2271 ], [ 56.8394, -20.1556, -12.5716 ], [ 54.6958, -20.8818, -10.6855 ], [ 17.5314, -1.08466, 5.93475 ], [ 16.2641, -0.092095, 5.5415 ], [ 16.6578, -2.30355, 6.69673 ], [ -37.1766, -5.83725, 45.9559 ], [ -36.5448, -7.23307, 44.6666 ], [ -36.9587, -6.55662, 47.5636 ], [ 5.56853, -11.9958, -11.3634 ], [ 4.81389, -12.0198, -9.51624 ], [ 5.08942, -13.0696, -12.5104 ], [ 18.7035, 17.793, 14.4867 ], [ 19.5037, 18.3907, 12.495 ], [ 19.9153, 16.9943, 15.6327 ], [ 9.63338, 19.9025, -9.61008 ], [ 10.3782, 18.2561, -9.34704 ], [ 8.11901, 20.2053, -8.77723 ], [ 25.4419, 52.094, 30.4468 ], [ 23.56, 51.3883, 30.6568 ], [ 26.6026, 50.8963, 31.197 ], [ -4.46679, 7.33967, 5.31427 ], [ -4.23015, 6.37711, 6.97905 ], [ -4.51443, 6.04989, 4.03992 ], [ 13.8601, -25.3319, 20.3623 ], [ 13.4793, -26.9888, 20.8678 ], [ 14.4291, -25.4589, 18.6538 ], [ -5.44643, 19.1114, 46.4349 ], [ -4.34554, 19.2026, 45.1703 ], [ -7.0004, 20.1533, 46.3248 ], [ 35.9215, 40.4506, 2.91588 ], [ 34.6341, 41.6439, 3.65548 ], [ 35.3276, 38.8601, 3.56337 ], [ 21.6746, 18.7607, -29.4015 ], [ 22.9966, 17.3133, -29.0528 ], [ 22.6382, 20.2196, -30.279 ], [ -20.116, 42.2752, 2.23864 ], [ -20.3196, 40.4649, 2.50737 ], [ -18.3968, 42.4979, 3.16537 ], [ 8.11413, -28.8702, 28.727 ], [ 8.06303, -28.5842, 30.4945 ], [ 8.11634, -27.0773, 28.2769 ], [ 4.14971, 30.0924, 2.21141 ], [ 4.15823, 29.0337, 1.02278 ], [ 3.41071, 29.2384, 3.80989 ], [ -9.16895, -11.4805, 11.2015 ], [ -9.34944, -13.2133, 12.1015 ], [ -7.80345, -11.3357, 9.91359 ], [ -4.85018, 6.27523, 13.7015 ], [ -3.65389, 7.50161, 13.4674 ], [ -4.43489, 5.30498, 15.2718 ], [ 23.8852, -9.84873, -3.92455 ], [ 23.1804, -11.2678, -4.95532 ], [ 22.7722, -10.1588, -2.30897 ], [ 22.6832, 9.62353, 41.6964 ], [ 21.1379, 9.67773, 42.6548 ], [ 22.2441, 9.24681, 39.7298 ], [ 14.1202, 26.3527, 47.8636 ], [ 15.762, 27.2621, 47.4991 ], [ 14.1012, 25.0261, 46.5963 ], [ -12.9482, 14.2239, 18.2089 ], [ -12.2513, 14.8948, 16.7231 ], [ -11.8838, 12.7366, 18.6744 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
8569127792869129076672805463729501142593607931406827024852495378549406873108966365306631217135755784232442458931786678836362680593022784493590229951902149
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.011343, -0.0278535, 0.0128638 ], [ -0.0188792, 0.00214645, -0.00936053 ], [ 0.0154685, 0.0186492, 0.00373954 ], [ 0.0187648, 0.0147747, 0.0298405 ], [ 0.00762988, -0.024315, 0.00732307 ], [ -0.0319554, 0.0136378, -0.0404518 ], [ 0.0963625, -0.025436, -0.0167979 ], [ -0.0145421, 0.0259902, 0.00429218 ], [ -0.05831, -0.00787232, 0.0199133 ], [ 0.00774384, 0.0144288, 0.018597 ], [ 0.00158583, -0.0127938, -0.0104389 ], [ -0.00704077, -0.00019247, -0.00164453 ], [ 0.0489723, 0.00078436, -0.0265003 ], [ 0.0074426, -0.00833554, -0.0042678 ], [ -0.0462092, 0.0153933, 0.027368 ], [ 0.0416344, -0.0142763, -0.0143311 ], [ 0.0261237, 0.0318503, 0.0319454 ], [ -0.0724247, -0.0121494, -0.0248979 ], [ -0.0245352, 0.0316717, 0.043149 ], [ 0.0121032, -0.0349616, -0.0307186 ], [ 0.0207061, 0.0102386, -0.0167249 ], [ 0.034893, -0.00251358, -0.00477758 ], [ -0.0280675, -0.0044331, -0.00436806 ], [ -0.00108147, 0.0010999, 0.00750375 ], [ -0.223537, -0.0592996, 0.0727192 ], [ 0.237763, 0.0213196, -0.0728764 ], [ -0.0116125, 0.0360301, 0.00181455 ], [ -0.103049, 0.0019768, 0.0567221 ], [ 0.0751617, -0.0427767, -0.0149284 ], [ 0.0251747, 0.0421818, -0.0296789 ], [ -0.0714475, -0.00818407, 0.0635777 ], [ 0.0419712, -0.00720517, 0.0177917 ], [ 0.0302242, 0.0121612, -0.0714909 ], [ 0.0301477, -0.00229856, -0.00014027 ], [ -0.00572601, 0.00394589, 0.00008415 ], [ -0.020769, -0.00353255, -0.00357202 ], [ -0.0425389, -0.0322371, -0.0363582 ], [ -0.0105393, 0.0407116, -0.0152239 ], [ 0.0496678, 0.00350831, 0.049703 ], [ 0.0206534, -0.052817, 0.0269378 ], [ 0.00400946, 0.0211926, -0.0113502 ], [ -0.0237016, 0.0331632, -0.0105205 ], [ 0.0551693, -0.0341974, 0.0361926 ], [ -0.0277381, -0.00264649, -0.0119394 ], [ -0.0311748, 0.0319479, -0.0233825 ], [ 0.0445581, 0.0113069, 0.0211516 ], [ 0.0211518, -0.0145646, -0.0364507 ], [ -0.0587677, -0.00138154, 0.0168594 ], [ -0.00946245, 0.0253463, 0.0209099 ], [ 0.0204246, 0.00429503, 0.011205 ], [ -0.00639975, -0.0307817, -0.0388603 ], [ 0.024951, 0.0437096, 0.102342 ], [ 0.023703, -0.0181117, -0.0699171 ], [ -0.0528213, -0.025875, -0.0332577 ], [ -0.0245779, -0.049495, -0.0549321 ], [ 0.00945695, 0.0466281, 0.0404183 ], [ 0.0170311, 0.00630753, 0.0119086 ], [ -0.0194565, 0.00273919, -0.0327651 ], [ 0.00514382, 0.00925453, -0.0207147 ], [ 0.00528775, -0.00728624, 0.0426042 ], [ -0.0393032, -0.0190516, -0.0648141 ], [ 0.00734452, -0.0327271, -0.0168497 ], [ 0.0259856, 0.0541472, 0.0713326 ], [ -0.00012235, -0.0263526, -0.00901313 ], [ 0.044892, 0.0406473, 0.00574744 ], [ -0.0382094, -0.00821045, 0.00170912 ], [ -0.0042069, 0.0125186, 0.00998817 ], [ 0.00188587, -0.00810656, -0.00755054 ], [ 0.00387351, -0.0154251, 0.0104555 ], [ 0.0113591, -0.0779701, 0.0363719 ], [ -0.00002899, 0.0829013, -0.0484164 ], [ -0.00780454, -0.00594957, 0.0124207 ], [ 0.0737262, 0.099951, -0.0208701 ], [ -0.0237977, -0.0854987, -0.00213834 ], [ -0.0476729, -0.0164257, 0.0197581 ], [ -0.00284863, -0.0473635, 0.0119402 ], [ -0.0039749, 0.0224715, -0.00780103 ], [ 0.0086445, 0.0210118, -0.00302779 ], [ 0.00910614, -0.0160404, -0.0371443 ], [ -0.0150057, 0.0055832, -0.00088364 ], [ 0.00223457, 0.0110069, 0.0219537 ], [ -0.0229155, -0.00815898, 0.00326792 ], [ -0.00962005, -0.0122187, 0.0180087 ], [ 0.0340233, 0.0253298, -0.0230192 ], [ -0.00273627, -0.0822145, -0.00586051 ], [ -0.011605, 0.0185141, 0.026593 ], [ 0.018014, 0.0571326, -0.0176153 ], [ 0.0684274, 0.0386168, 0.0451876 ], [ -0.0868057, -0.028699, -0.0531315 ], [ 0.0146837, -0.00434144, 0.0086293 ], [ 0.0238191, -0.0225502, -0.0656364 ], [ 0.0051546, -0.0072683, 0.043293 ], [ -0.0325195, 0.0205738, 0.0299321 ], [ -0.0196495, 0.0065902, -0.0131663 ], [ -0.00434468, 0.00668919, 0.00892742 ], [ 0.00439618, -0.0109359, 0.00693323 ], [ 0.0319596, -0.00609948, 0.038242 ], [ -0.00921065, -0.0137055, -0.0151404 ], [ -0.0266829, 0.0239599, -0.0140958 ], [ 0.0561082, 0.0515858, 0.00919503 ], [ -0.04139, -0.0168724, -0.0263491 ], [ -0.00571328, -0.0401175, 0.0187807 ], [ 0.112893, -0.112332, 0.0058292 ], [ -0.106028, 0.0372312, 0.0452535 ], [ -0.00825588, 0.0731261, -0.0503945 ], [ -0.0444749, 0.0402198, -0.0180553 ], [ 0.0450278, -0.025518, 0.00102354 ], [ -0.00701186, -0.0146208, 0.0232739 ], [ 0.0265439, -0.0863723, 0.0291882 ], [ 0.00392935, 0.00784183, -0.0181487 ], [ -0.0270467, 0.071876, -0.0102907 ], [ -0.0311653, -0.0780881, -0.0260069 ], [ -0.0305293, 0.0513311, -0.0129841 ], [ 0.054909, 0.0303621, 0.0283735 ], [ 0.0913534, -0.0356962, 0.0304281 ], [ -0.0663644, 0.0391515, -0.0116329 ], [ -0.0234383, -0.00054439, -0.0184481 ], [ 0.0625188, -0.0398482, -0.034208 ], [ -0.0675283, 0.0283988, -0.00113271 ], [ 0.0113466, 0.00273923, 0.0435872 ], [ -0.0106725, 0.0102235, -0.0470062 ], [ 0.00149658, 0.00537192, -0.0257333 ], [ 0.00471189, 0.00175053, 0.0709733 ], [ 0.0578963, 0.076091, 0.0336965 ], [ -0.0295361, -0.062135, -0.0392146 ], [ -0.0251974, -0.0192363, 0.0147639 ], [ -0.0711463, 0.0256256, 0.0280744 ], [ 0.0631084, 0.0148284, 0.0153366 ], [ 0.00479326, -0.0430219, -0.0443015 ], [ -0.0572918, -0.00471901, 0.0206413 ], [ 0.0494092, -0.00490692, -0.00820134 ], [ 0.00639498, 0.018467, -0.0167703 ], [ 0.110843, 0.00255464, -0.00479869 ], [ -0.0851278, 0.0832589, -0.0389009 ], [ -0.0332816, -0.0860811, 0.0445137 ], [ 0.0215542, -0.0272218, -0.0707606 ], [ -0.0281829, 0.0361446, 0.0380755 ], [ 0.0102918, -0.0150541, 0.0289804 ], [ 0.0293544, 0.100919, 0.128233 ], [ 0.0181048, -0.005756, -0.056051 ], [ -0.0503613, -0.102603, -0.0721239 ], [ 0.0191284, 0.0246033, -0.0914325 ], [ -0.0280979, -0.0343884, 0.104945 ], [ 0.00288826, 0.0159806, -0.015944 ], [ 0.0381925, 0.00328412, -0.023094 ], [ -0.0007011, 0.00438937, 0.0120271 ], [ -0.0383413, -0.0113803, 0.0279828 ], [ -0.0658521, -0.00143625, 0.00073552 ], [ 0.076087, 0.0185665, -0.010786 ], [ -0.00652468, -0.0111333, 0.00320098 ], [ 0.00728301, -0.0118803, 0.0341546 ], [ -0.0120466, 0.0145065, -0.0430825 ], [ -0.00318103, -0.00269121, -0.00224628 ], [ 0.0058364, 0.01922, 0.00295988 ], [ -0.0203494, -0.0244436, 0.0111065 ], [ 0.00574944, 0.00381116, -0.0145334 ], [ -0.0934368, 0.00217078, 0.100655 ], [ 0.0535989, 0.0115749, -0.0903416 ], [ 0.0370344, -0.0151744, -0.00702943 ], [ -0.0130873, 0.0263315, 0.0112279 ], [ 0.0163332, -0.0160721, -0.0129329 ], [ 0.00284914, -0.0113069, 0.00322827 ], [ 0.0608954, -0.0159365, -0.00605124 ], [ -0.0397794, 0.0356067, -0.00573109 ], [ -0.0171364, -0.0347435, 0.0143937 ], [ 0.0400236, -0.00550078, 0.0228582 ], [ -0.00645312, 0.00619323, -0.0150279 ], [ -0.037856, 0.00355653, -0.013496 ], [ -0.00015737, 0.023088, -0.0166301 ], [ 0.00018196, -0.0177242, 0.0318199 ], [ 0.00531739, 0.00475329, -0.0134213 ], [ -0.0240856, 0.102793, 0.177903 ], [ 0.00341416, -0.126195, -0.130653 ], [ 0.00896944, 0.0199664, -0.0405803 ], [ 0.0000064, -0.037265, 0.0113573 ], [ 0.0147766, 0.0381288, -0.0312703 ], [ -0.0156473, -0.0111022, 0.0157596 ], [ -0.0283347, -0.0449189, 0.010829 ], [ 0.0433193, 0.0420941, -0.0147848 ], [ -0.0188712, 0.0043791, -0.0154397 ], [ -0.0416961, -0.0285508, 0.0343909 ], [ 0.0210263, 0.0189052, 0.00336042 ], [ 0.0266782, 0.0191735, -0.0451086 ], [ -0.00710594, -0.0201979, -0.0697859 ], [ -0.0164823, -0.00592727, -0.00075099 ], [ 0.0194381, 0.0250547, 0.0741219 ], [ 0.0311199, 0.0252127, -0.0190409 ], [ -0.027298, -0.0104561, 0.0128899 ], [ -0.00441537, -0.00531872, 0.0041322 ], [ -0.00223993, -0.0165747, 0.0350354 ], [ 0.0191408, 0.00709864, -0.0210663 ], [ -0.016986, 0.0132874, -0.014732 ] ]
null
[]
null
null
null
-1,103.49045
null
0.055952
0.249593
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:55:17
3205191145451157694903758354902345003727166955985719318751632068716292343733781824433084103639903793830444849877685683107719780829382499165873240997404153
PO_3205191145451157694903758
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
6432360061596668057725938954537466962497253041070376377402912143903779237519939063382012006955647935300155231632758751213942138938485526128902056269676224
CO_6432360061596668057725938
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 22.84496, 0, 0 ], [ -0.000001, 22.84496, 0 ], [ -0.000001, -0.000001, 22.84496 ] ]
[ [ 6.11465, 22.9205, 4.94081 ], [ 4.50031, 23.2837, 4.37044 ], [ 6.16148, 22.1773, 6.6911 ], [ 17.1227, 3.10437, 3.25471 ], [ 15.8548, 3.94134, 2.21142 ], [ 18.5289, 2.3306, 2.23634 ], [ 18.2756, 14.7288, 4.84319 ], [ 17.0501, 14.5472, 6.28361 ], [ 19.9116, 14.7229, 5.71684 ], [ 1.02673, 11.503, 22.6226 ], [ 0.869869, 10.6451, 21.003 ], [ 1.60585, 10.2247, 23.753 ], [ 6.16613, 9.59784, 17.88 ], [ 7.91136, 9.25169, 17.8563 ], [ 6.21765, 11.4716, 18.1795 ], [ 2.48013, 19.6898, 14.9148 ], [ 2.70234, 18.8848, 13.2335 ], [ 4.17567, 19.6636, 15.6304 ], [ 20.9969, 14.898, 11.5044 ], [ 21.4436, 13.2665, 12.0004 ], [ 19.1082, 14.8941, 10.8302 ], [ 5.6776, 9.0835, 12.4263 ], [ 6.82167, 7.65591, 12.617 ], [ 4.66751, 9.17628, 13.9355 ], [ 11.6835, 17.7406, 4.05399 ], [ 12.5303, 16.731, 5.21164 ], [ 12.4485, 19.3408, 3.70085 ], [ 2.5064, 16.8545, 10.9883 ], [ 2.62231, 17.5337, 9.23577 ], [ 0.752879, 16.1763, 10.9531 ], [ 17.2934, 19.8174, 1.61787 ], [ 17.6504, 18.0897, 1.09137 ], [ 15.4831, 19.8995, 1.40509 ], [ 7.56569, 1.43534, 19.1587 ], [ 5.49518, 3.08179, 18.0412 ], [ 7.18108, 0.364088, 20.5821 ], [ 12.9343, 7.0101, 5.96586 ], [ 11.5884, 5.80127, 5.59458 ], [ 13.9477, 7.18297, 4.43724 ], [ 7.48082, 19.3224, 16.4289 ], [ 8.50072, 19.1369, 14.8947 ], [ 8.10127, 20.7546, 17.4013 ], [ 4.61018, 4.35166, 16.9229 ], [ 5.73412, 5.69334, 16.7799 ], [ 2.21575, 5.62861, 16.5757 ], [ 9.72081, 18.0893, 8.87238 ], [ 9.67107, 16.2806, 8.73531 ], [ 11.4481, 18.6212, 8.91629 ], [ 21.6891, 2.84037, 13.1437 ], [ 22.3814, 4.13243, 14.2818 ], [ 23.0771, 2.35112, 12.0763 ], [ 6.69588, 14.2049, 12.9324 ], [ 5.24625, 15.0965, 12.2752 ], [ 6.57269, 12.672, 11.8767 ], [ 3.10482, 4.31823, 21.932 ], [ 4.21755, 5.43157, 20.9353 ], [ 1.80707, 3.85383, 20.6538 ], [ 21.4731, 11.8806, 18.3689 ], [ 18.9242, 13.1622, 21.6729 ], [ 22.1913, 13.6838, 18.5072 ], [ 12.7595, 8.48153, 13.1898 ], [ 12.5244, 10.113, 12.3492 ], [ 11.6697, 7.44408, 12.1644 ], [ 0.603779, 5.96673, 7.37855 ], [ 1.13595, 4.32193, 8.00135 ], [ -0.690178, 6.51177, 8.51572 ], [ 11.4208, 7.78334, 17.9634 ], [ 11.7752, 5.012, 18.4806 ], [ 11.2677, 7.55176, 16.0791 ], [ 20.5753, 23.2966, 0.960636 ], [ 20.7875, 23.3037, -0.871387 ], [ 19.8755, 21.6378, 1.31137 ], [ 10.2761, 2.91816, 4.63594 ], [ 8.69335, 1.98465, 4.88983 ], [ 10.8429, 3.09847, 2.97911 ], [ 11.8864, 12.9002, 16.803 ], [ 10.4444, 12.6076, 15.7249 ], [ 13.2277, 11.6993, 16.5512 ], [ 12.6632, 20.3642, 22.3323 ], [ 13.5592, 21.9258, 22.2725 ], [ 10.8702, 20.6945, 22.4846 ], [ 11.684, 12.0267, 6.46115 ], [ 12.0662, 10.1909, 6.55164 ], [ 10.6655, 13.4657, 2.54648 ], [ 17.5309, 6.13519, 17.7638 ], [ 15.9486, 5.22363, 17.9509 ], [ 17.8666, 6.15524, 15.9761 ], [ 3.72009, 16.6061, 21.9734 ], [ 4.54315, 15.971, 20.4 ], [ 3.87933, 15.0579, 22.909 ], [ 16.0606, 23.213, 18.083 ], [ 17.2933, 24.5259, 18.3666 ], [ 16.8576, 21.8291, 17.1464 ], [ 13.1643, 9.11104, 1.2717 ], [ 14.5268, 10.0749, 0.596904 ], [ 11.7884, 10.0365, 0.531839 ], [ 13.329, 4.47237, 22.9372 ], [ 12.7887, 3.73331, 21.3011 ], [ 13.1281, 6.34887, 22.6708 ], [ 17.7625, 5.07713, 7.37472 ], [ 17.4668, 4.33675, 5.75574 ], [ 16.2001, 5.77818, 8.00348 ], [ 2.56613, 10.433, 8.60559 ], [ 3.32422, 9.86452, 10.1713 ], [ 2.15335, 8.81477, 7.89011 ], [ 7.84597, 1.04113, 13.4292 ], [ 6.64937, 0.881406, 14.7844 ], [ 9.23789, -0.038914, 13.8666 ], [ 1.19007, 22.6878, 4.30668 ], [ 1.0309, 20.8393, 4.2749 ], [ 0.196312, 23.3673, 2.92019 ], [ 7.82883, 15.0385, 19.283 ], [ 9.54246, 14.4821, 19.0019 ], [ 7.49898, 16.0684, 17.8178 ], [ 18.3573, 7.16734, 12.5976 ], [ 16.8619, 7.96038, 11.9299 ], [ 18.9412, 6.04995, 11.2748 ], [ 23.2884, 6.10014, 16.6593 ], [ 22.569, 7.58134, 15.8889 ], [ 20.4544, 10.9329, 19.3588 ], [ 12.0555, 3.00726, 18.4814 ], [ 10.1509, 2.11967, 18.8569 ], [ 13.8456, 1.22053, 17.9434 ], [ 22.2444, 19.1597, 20.5811 ], [ 23.6097, 18.0786, 21.0556 ], [ 21.6986, 18.5853, 18.9038 ], [ 14.3938, 21.8121, 5.40465 ], [ 16.0543, 21.096, 5.31017 ], [ 14.4832, 23.5355, 4.85009 ], [ 19.2454, 8.42133, 2.10922 ], [ 19.2629, 8.31731, 3.95167 ], [ 21.0333, 7.82575, 1.76963 ], [ 22.4062, 1.38264, 19.2631 ], [ 22.3962, 1.23091, 17.4648 ], [ 23.1804, -0.186428, 19.7794 ], [ 16.4124, 15.1853, 9.75787 ], [ 11.4024, 14.4854, 12.3493 ], [ 16.5123, 16.9892, 9.67613 ], [ 14.4442, 20.6292, 10.019 ], [ 14.3664, 21.4702, 8.39194 ], [ 16.087, 20.6449, 10.8045 ], [ 19.3307, 21.0936, 12.602 ], [ 19.8633, 22.8354, 12.7137 ], [ 20.8018, 20.3373, 11.8204 ], [ 18.3239, 12.6651, 0.114043 ], [ 18.1652, 13.5549, 1.96104 ], [ 18.8039, 10.7025, 1.10118 ], [ 1.06389, 7.18419, 2.54227 ], [ 1.84173, 5.94813, 1.40391 ], [ 0.903701, 6.57501, 4.26483 ], [ 22.1031, 16.3763, 16.7144 ], [ 23.4839, 17.4474, 15.8859 ], [ 20.9058, 16.13, 15.3823 ], [ 16.2289, 10.8277, 18.6559 ], [ 16.3262, 10.322, 20.4253 ], [ 16.8471, 9.36803, 17.7106 ], [ 1.49671, 1.12376, 9.07991 ], [ 2.95976, 0.134518, 9.56919 ], [ 1.15202, 0.369258, 7.34633 ], [ 8.76846, 5.26802, 11.5124 ], [ 7.35551, 5.16292, 10.3725 ], [ 8.69398, 3.5876, 12.4972 ], [ 7.0336, 20.954, 0.288136 ], [ 7.04391, 21.654, 1.92399 ], [ 5.84254, 19.2921, 0.425836 ], [ 10.3315, 13.3399, 0.714533 ], [ 12.5798, 8.8862, -4.0972 ], [ 8.76383, 14.0237, 0.059695 ], [ 0.360494, 13.5424, 5.18103 ], [ 1.30543, 12.847, 6.57272 ], [ -0.375298, 12.1217, 4.28074 ], [ 21.9664, 10.527, 13.4144 ], [ 21.7916, 11.0977, 15.1215 ], [ 20.4253, 9.65632, 13.0069 ], [ 2.67277, 18.3959, 5.8115 ], [ 3.00079, 16.7534, 5.06351 ], [ 4.20237, 19.2898, 5.59928 ], [ 12.1711, 21.208, 14.1935 ], [ 12.5843, 21.9851, 12.5896 ], [ 13.0771, 19.5922, 13.9624 ], [ 14.2348, 18.1233, 17.8854 ], [ 13.4996, 16.5097, 17.0291 ], [ 13.1782, 18.2229, 19.2662 ], [ 7.06173, 13.0962, 7.42403 ], [ 5.85492, 11.7487, 7.81826 ], [ 8.61655, 12.2583, 6.90827 ], [ 11.5804, 12.9149, 11.3357 ], [ 9.79173, 12.8937, 10.8357 ], [ 12.4122, 12.5199, 8.0979 ], [ 6.33239, 21.2249, 9.49646 ], [ 7.33882, 19.6543, 9.35417 ], [ 7.53906, 22.4532, 9.52608 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4063791600536416642405872707897272501726844492298236582270441260603519266109302358208787249426437797647920799891922637937632911704845241395213524125469790
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.0598546, -0.0111744, 0.0209294 ], [ -0.0474771, 0.00946538, -0.00542992 ], [ -0.0120057, 0.00520796, -0.017671 ], [ 0.00082583, -0.00549041, -0.0133235 ], [ 0.00985618, -0.0103178, -0.00929953 ], [ -0.0179722, 0.00666133, 0.00398222 ], [ -0.00709073, -0.0116247, -0.00543156 ], [ 0.00723527, 0.00672301, 0.00128535 ], [ -0.00547619, -0.00056382, -0.0104767 ], [ -0.00031511, 0.0001857, -0.0109705 ], [ 0.00477043, 0.00909633, 0.00852357 ], [ 0.00524319, -0.00766, 0.00849232 ], [ -0.0157935, 0.043329, 0.00810666 ], [ 0.0231456, -0.00937901, 0.0037425 ], [ -0.00649453, -0.0312355, -0.00506827 ], [ 0.00561174, -0.00055908, -0.00109402 ], [ -0.00285266, 0.00387815, 0.00509156 ], [ -0.00385176, 0.00095487, -0.00075188 ], [ -0.0295337, 0.0463832, -0.0163225 ], [ 0.00810368, -0.0352748, 0.00827785 ], [ 0.00566734, 0.00138956, -0.00115873 ], [ -0.00557665, -0.00171178, 0.00082585 ], [ -0.00012185, 0.00217194, -0.00047451 ], [ 0.0056858, 0.00202104, 0.0027117 ], [ -0.0346565, -0.00056025, -0.0355756 ], [ 0.0243071, -0.00551521, 0.0198886 ], [ 0.00646511, -0.00640186, 0.0147747 ], [ 0.00321536, 0.0126571, -0.0377614 ], [ 0.00629078, -0.00780602, 0.0222033 ], [ -0.00549163, -0.0079428, 0.00960502 ], [ 0.00163608, -0.0311611, -0.00457489 ], [ 0.00122103, 0.0157023, 0.0068249 ], [ -0.00022327, -0.00004832, -0.0008648 ], [ 0.0264522, -0.00284286, -0.0139553 ], [ 0.0115499, -0.00758698, 0.00263693 ], [ -0.00077702, 0.00368632, 0.0028406 ], [ 0.00944998, 0.00479321, -0.00115904 ], [ 0.00509736, -0.00349761, 0.00049395 ], [ -0.0173542, -0.0007874, 0.0123645 ], [ 0.00467528, -0.00834045, -0.0135079 ], [ -0.00791903, 0.00748158, 0.018498 ], [ -0.00035016, 0.00103641, -0.00165689 ], [ -0.00397465, -0.0221047, -0.0091759 ], [ 0.0212817, 0.0224455, -0.00176447 ], [ 0.0106632, 0.00820548, -0.00248989 ], [ -0.00191912, -0.0161869, 0.0100825 ], [ -0.00268204, 0.00460523, -0.00462304 ], [ 0.00799294, 0.00055178, 0.00257987 ], [ 0.00262492, 0.00531981, 0.00221453 ], [ -0.00495447, -0.00207484, 0.00698509 ], [ -0.00345223, -0.00399374, -0.00502392 ], [ 0.00077224, -0.0199607, -0.00992178 ], [ -0.0048045, 0.0112795, -0.00066836 ], [ 0.00056978, 0.0128248, 0.0215204 ], [ -0.0044843, 0.0155189, -0.0228862 ], [ -0.0124353, -0.0154918, 0.0151658 ], [ 0.0124892, -0.00025567, 0.0161981 ], [ 0.0637549, 0.0431951, -0.0629846 ], [ 0.133181, 0.114638, -0.251765 ], [ -0.0317423, -0.0309741, 0.0034322 ], [ -0.00065475, -0.00586257, -0.0109435 ], [ 0.00126345, 0.00643363, 0.00939926 ], [ -0.00182261, -0.0111409, -0.0028128 ], [ 0.00347803, 0.00029261, 0.0028191 ], [ 0.00075865, -0.00612176, 0.00119749 ], [ -0.00738659, -0.00370718, -0.00246977 ], [ -0.0439454, -0.0515795, -0.00495546 ], [ 0.00807586, -0.0337088, -0.0128335 ], [ 0.029901, 0.0306573, 0.0243191 ], [ 0.00478671, 0.00689779, -0.0110356 ], [ -0.00052259, 0.0060171, 0.00925174 ], [ -0.00786909, 0.00258571, -0.00235987 ], [ -0.00325726, 0.00574251, 0.0452376 ], [ 0.00589358, 0.00350785, -0.01866 ], [ -0.00109989, -0.00356098, -0.0354735 ], [ -0.0102113, 0.0170497, 0.00207124 ], [ 0.0119475, -0.00803711, -0.00162164 ], [ -0.00467751, 0.00637839, -0.0040171 ], [ -0.00100802, -0.00115207, -0.00035377 ], [ -0.00638353, 0.00873767, -0.0065147 ], [ -0.00248907, 0.00068106, 0.00399427 ], [ 0.0211751, -0.0220399, 0.0136699 ], [ -0.00360285, 0.00929114, -0.0166008 ], [ -0.0190553, 0.0109505, -0.0251838 ], [ -0.0118835, -0.0151547, 0.00731727 ], [ 0.00838497, 0.0119095, -0.00363126 ], [ 0.00393438, -0.00473363, -0.0118003 ], [ 0.0190381, -0.017842, -0.0230048 ], [ -0.00908186, 0.0202751, 0.0235395 ], [ -0.0121745, -0.00096152, 0.00948174 ], [ -0.00933244, 0.00263353, -0.00173835 ], [ 0.00290124, -0.0003509, -0.00029119 ], [ -0.0171438, 0.0044156, 0.00202743 ], [ 0.00976764, 0.00394613, -0.0187206 ], [ 0.00844405, 0.00441915, 0.00731002 ], [ -0.0191091, 0.0124051, 0.00790861 ], [ -0.00790848, 0.0213814, -0.0162388 ], [ 0.00596962, -0.00320534, 0.0158122 ], [ 0.00364833, -0.0310921, 0.0178484 ], [ 0.0110136, 0.0335245, 0.0546885 ], [ -0.00505917, -0.012845, -0.0212771 ], [ 0.00116095, -0.00733292, -0.012735 ], [ 0.00547218, -0.00167384, 0.00123272 ], [ 0.00086544, 0.00810567, 0.00494504 ], [ -0.00214622, -0.00337133, -0.00783902 ], [ 0.00138428, 0.00336172, 0.00278853 ], [ 0.00007811, 0.00505688, 0.00230484 ], [ 0.00418152, -0.00435906, 0.00450836 ], [ 0.00093863, -0.00759265, 0.00108936 ], [ 0.00137904, 0.0130119, -0.00179761 ], [ -0.00680325, -0.00248557, -0.00264187 ], [ 0.00006296, -0.0144118, -0.00739214 ], [ 0.00139811, -0.0028105, 0.00457319 ], [ -0.00008833, 0.0114461, -0.00020183 ], [ -0.00685615, 0.00107613, -0.00718607 ], [ -0.00439976, -0.00196241, 0.00378848 ], [ -0.00153096, -0.00538673, 0.00535416 ], [ -0.0525072, 0.00183027, 0.00265675 ], [ 0.0239703, -0.00026275, -0.00171066 ], [ -0.0337663, -0.0147893, 0.0415797 ], [ -0.00138485, -0.0115152, -0.00318192 ], [ -0.0176452, 0.00260845, -0.00169274 ], [ 0.00853575, 0.0238011, 0.00242914 ], [ -0.015322, 0.0190389, 0.00014127 ], [ 0.00775221, -0.00569479, 0.00210833 ], [ 0.00586596, -0.0044939, 0.0128791 ], [ -0.00726255, 0.00472072, 0.00286196 ], [ 0.00480731, 0.00418197, -0.00870075 ], [ 0.00818326, 0.00281645, -0.0019366 ], [ 0.00158857, 0.0201606, 0.00160253 ], [ -0.0120529, 0.00067759, -0.00800666 ], [ 0.00028614, 0.00175636, 0.00016662 ], [ 0.00136257, 0.00010054, -0.00156944 ], [ -0.00074896, 0.00575574, -0.00943115 ], [ 0.00231268, -0.0102834, 0.00059731 ], [ 0.0119653, -0.00578015, -0.00816628 ], [ 0.0222491, -0.0226136, -0.0136627 ], [ -0.0056092, -0.00189415, -0.00104906 ], [ -0.012249, -0.0041471, 0.0112841 ], [ 0.00969902, 0.0029235, -0.00482874 ], [ 0.00803082, 0.00675992, -0.00607445 ], [ 0.00299514, -0.00562663, -0.0071152 ], [ -0.00041858, 0.00708951, 0.00386903 ], [ -0.00914903, -0.0038338, 0.00561048 ], [ -0.147569, -0.128076, 0.334935 ], [ 0.0105508, 0.0152444, -0.0234429 ], [ 0.0142218, -0.00682232, -0.0134309 ], [ -0.0103313, 0.0106806, 0.00032054 ], [ 0.00551225, -0.00891051, -0.00421934 ], [ 0.00425168, -0.00582989, 0.00054641 ], [ 0.0205264, 0.0101986, -0.01146 ], [ -0.0127012, -0.00779195, 0.0132734 ], [ -0.00455494, -0.00611041, -0.0108224 ], [ -0.00601556, -0.00331842, 0.0108136 ], [ -0.00159988, 0.00232302, -0.0240088 ], [ -0.0014446, -0.00040445, 0.0120416 ], [ 0.0068246, -0.0204207, -0.0217044 ], [ -0.00028655, 0.0048893, 0.00522479 ], [ -0.00300175, 0.0186335, 0.019034 ], [ 0.00023513, -0.0120818, 0.00737914 ], [ 0.00716059, -0.00316744, -0.00243769 ], [ -0.00725095, 0.0182407, -0.0114027 ], [ -0.0366945, -0.0753557, -0.0208408 ], [ -0.00199779, 0.00769451, 0.0267175 ], [ 0.0447791, 0.0606062, -0.0113728 ], [ 0.00857988, -0.0175353, 0.00444735 ], [ 0.0163648, 0.0164153, -0.0150603 ], [ 0.0110727, 0.00268735, 0.0206717 ], [ -0.0086278, -0.00260676, -0.0123003 ], [ -0.00027882, -0.00805898, 0.00703264 ], [ 0.0129329, 0.0111953, 0.00637469 ], [ 0.0134876, -0.00902053, -0.00522951 ], [ -0.0034351, 0.00773339, 0.0145063 ], [ -0.00267935, -0.00622805, -0.00093059 ], [ -0.00508573, -0.0255013, -0.00070413 ], [ -0.00778894, 0.00407941, 0.00384556 ], [ 0.0181195, 0.00812314, -0.0015926 ], [ 0.00736797, -0.0144407, -0.0024899 ], [ 0.0047107, -0.00373313, -0.00266645 ], [ -0.0147005, 0.0230224, 0.0114895 ], [ 0.00149048, -0.0657065, -0.0672254 ], [ 0.029486, 0.0439248, 0.024655 ], [ -0.0232923, 0.0133635, 0.0433066 ], [ -0.0147877, -0.012262, 0.00825151 ], [ 0.0026247, 0.013754, -0.00696497 ], [ 0.00245193, 0.004084, -0.00452664 ], [ -0.0371064, 0.0358116, 0.0138843 ], [ 0.012267, -0.010278, -0.00173415 ], [ -0.00123503, 0.0116378, -0.0126312 ], [ -0.0500148, -0.0364846, -0.0117241 ], [ 0.00224136, 0.00293611, 0.0010986 ], [ 0.0394272, 0.0409784, 0.0163675 ] ]
null
[]
null
null
null
-1,103.50543
null
0.024168
0.387765
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:48:18
9127355945647426220612867789493791057177751664127292029476251608698412222300793213242931665881573144257689030790992663289970555672116604214943383593950307
PO_9127355945647426220612867
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
6463689276602281870685134359476307385662334553149348737452230699750142386575945429004533652009825953073409325615507594256442466325302001640375128026263854
CO_6463689276602281870685134
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 26.12354, 0, 0 ], [ -0.000001, 26.12354, 0 ], [ -0.000001, -0.000001, 26.12354 ] ]
[ [ 20.3789, 13.6721, 7.68554 ], [ 18.5552, 13.489, 6.87617 ], [ 20.4717, 15.3141, 7.29863 ], [ 17.9883, 19.6272, 15.302 ], [ 19.1306, 20.4253, 16.3637 ], [ 16.3864, 19.607, 16.0694 ], [ 17.6443, 13.9628, 13.9177 ], [ 17.6738, 13.9764, 12.0948 ], [ 17.9051, 15.5337, 14.8686 ], [ 8.52348, 17.4281, 11.7072 ], [ 8.07733, 19.0767, 12.3057 ], [ 9.38019, 17.6854, 10.2823 ], [ 5.81215, 12.4365, 6.7682 ], [ 4.7571, 13.4942, 5.93267 ], [ 5.53477, 12.7905, 8.48934 ], [ 3.54229, 23.1186, 20.3806 ], [ 2.57376, 23.7657, 18.9755 ], [ 2.74622, 23.8051, 21.9003 ], [ 7.63877, 22.1033, 14.0143 ], [ 8.01875, 23.9329, 13.4111 ], [ 5.83363, 21.9578, 14.1902 ], [ 8.99207, 24.9653, 21.3628 ], [ 8.7571, 0.525702, 21.7987 ], [ 7.29533, 24.4339, 20.689 ], [ 1.77288, 8.20071, 10.1604 ], [ 0.057541, 7.59634, 8.80633 ], [ 0.976541, 8.8798, 11.7867 ], [ 0.285827, 24.8576, 25.1638 ], [ -0.045706, 0.348513, -0.124226 ], [ 0.317598, 24.0571, 0.589589 ], [ 21.8175, 19.9596, 7.1968 ], [ 21.0403, 20.7402, 8.93981 ], [ 20.3702, 20.2668, 6.32659 ], [ 3.99658, 13.6318, 13.1654 ], [ 5.4407, 14.6041, 12.8866 ], [ 2.55785, 13.7788, 12.1978 ], [ 22.8201, 20.6506, 24.3728 ], [ 23.7061, 19.2581, 24.7551 ], [ 24.4854, 22.0896, 24.7027 ], [ 6.05288, 6.55206, 19.9089 ], [ 6.51323, 7.73804, 18.666 ], [ 7.77099, 5.64413, 20.1389 ], [ 0.502439, 2.99221, 9.43951 ], [ 1.84184, 1.86616, 9.11916 ], [ 0.929133, 4.6252, 9.63159 ], [ 10.6202, 4.56058, 22.0498 ], [ 12.4789, 4.0357, 21.7546 ], [ 10.3973, 5.80211, 23.2225 ], [ 1.77413, 24.4752, 14.8573 ], [ 2.86768, -0.122822, 14.435 ], [ 0.083685, 25.2696, 14.6683 ], [ 14.2143, 24.6989, 8.22591 ], [ 13.9781, 24.1631, 6.48209 ], [ 14.744, 0.273305, 8.10712 ], [ 18.7641, 20.279, 2.45833 ], [ 18.4285, 18.622, 2.58246 ], [ 19.839, 20.5966, 0.938864 ], [ 2.43741, 17.8749, 20.5428 ], [ 4.58877, 17.6307, 21.2215 ], [ 2.18919, 19.5239, 20.9671 ], [ 13.13, 21.1288, 15.8881 ], [ 11.2964, 21.0951, 15.4575 ], [ 12.5718, 21.0057, 17.5235 ], [ 7.64571, 9.57307, 14.8202 ], [ 9.11318, 10.3991, 14.7181 ], [ 6.39915, 10.8813, 14.6692 ], [ 5.62969, 3.23813, 3.93267 ], [ 6.44639, 2.16401, 2.855 ], [ 6.71018, 4.52164, 4.56291 ], [ 9.63387, 0.133196, 10.4469 ], [ 10.9875, 25.6329, 9.62621 ], [ 9.64927, 1.89468, 10.7938 ], [ 16.3676, 15.1208, 0.49135 ], [ 17.1672, 14.6213, 25.1299 ], [ 17.2589, 13.8232, 1.57524 ], [ 19.6413, 22.7491, 11.3934 ], [ 17.5122, 23.29, 10.9363 ], [ 19.2351, 21.8479, 13.012 ], [ 19.3751, 3.20127, 16.3538 ], [ 17.9576, 2.21853, 16.4065 ], [ 20.317, 3.37573, 14.7068 ], [ 8.18616, 13.8011, 20.8709 ], [ 8.67383, 12.8116, 19.607 ], [ 9.57053, 14.9456, 21.5024 ], [ 14.4291, 0.671601, 15.4186 ], [ 13.2817, 1.10454, 16.7924 ], [ 13.6517, 25.2666, 15.4443 ], [ 17.5396, 9.99634, 1.83321 ], [ 18.7758, 9.99939, 0.508133 ], [ 17.6454, 8.73091, 3.1147 ], [ 22.1761, 21.7678, 18.9369 ], [ 23.5708, 20.7393, 17.9572 ], [ 21.6724, 21.054, 20.3227 ], [ 9.22506, 7.79073, 5.16476 ], [ 9.98941, 8.37272, 3.59505 ], [ 8.53887, 9.36359, 5.43538 ], [ 15.1232, 3.63802, 20.4169 ], [ 16.3076, 2.78558, 21.658 ], [ 15.9803, 5.32671, 19.6684 ], [ 24.1209, 15.5665, 23.9549 ], [ 24.3576, 14.8447, 25.5914 ], [ -0.850827, 15.3532, 22.8298 ], [ 14.2684, 12.2337, 7.37529 ], [ 13.8693, 12.465, 5.76603 ], [ 13.4543, 13.3531, 8.36933 ], [ 9.48287, 12.4583, 0.006041 ], [ 11.2377, 12.7622, 0.251296 ], [ 9.05361, 12.8975, 24.5271 ], [ 0.084469, 12.441, 1.51319 ], [ 1.23027, 13.0547, 2.80684 ], [ 1.32253, 11.8994, 0.304255 ], [ 9.98504, 5.8719, 10.5175 ], [ 8.85651, 6.76877, 11.4913 ], [ 9.74551, 5.89436, 8.78848 ], [ 18.8782, 8.41221, 17.6427 ], [ 17.9073, 9.43845, 16.5867 ], [ 19.6082, 6.75459, 16.7121 ], [ 15.4273, 3.86813, 10.4375 ], [ 13.7048, 4.45081, 10.4766 ], [ 15.8265, 2.46808, 11.7053 ], [ 11.7225, 13.3295, 15.0423 ], [ 13.2243, 13.213, 14.1087 ], [ 10.4271, 14.5753, 14.9413 ], [ -0.601824, 9.54891, 15.368 ], [ 23.7884, 9.07, 15.1783 ], [ 24.8614, 11.3077, 15.2305 ], [ 10.7041, 21.615, 25.2064 ], [ 10.3921, 22.9403, 24.0245 ], [ 11.6864, 22.3688, 0.374922 ], [ 8.06194, 18.1511, 2.81787 ], [ 8.70767, 16.6396, 3.51686 ], [ 8.67416, 18.8296, 1.29631 ], [ 18.2905, 2.50742, 24.6741 ], [ 17.3657, 3.63101, -0.068763 ], [ 19.7647, 3.14158, 23.925 ], [ 19.1463, 14.7524, 21.3046 ], [ 19.5043, 13.7619, 19.7444 ], [ 20.9122, 14.8745, 21.763 ], [ 0.367245, 21.5139, 3.98267 ], [ 24.7535, 21.4643, 5.03888 ], [ 1.37324, 22.0842, 5.42192 ], [ 4.52999, 24.9265, 7.33337 ], [ 4.63868, 0.068218, 6.13095 ], [ 6.10217, 24.992, 8.01928 ], [ 23.9027, 9.5365, 6.1499 ], [ 24.8436, 10.5457, 5.2204 ], [ 22.8003, 10.815, 6.66945 ], [ 2.91529, 16.4412, 4.54429 ], [ 1.73861, 17.6072, 3.95851 ], [ 4.39183, 16.9728, 3.8962 ], [ 17.0124, 3.95753, 4.0729 ], [ 14.8675, 3.10545, 5.93943 ], [ 18.4793, 3.71583, 4.91199 ], [ 22.9136, 4.23081, 5.53471 ], [ 24.2009, 3.65361, 6.76339 ], [ 23.1064, 5.80782, 5.09192 ], [ 23.0755, 0.834345, 12.9811 ], [ 22.4083, -0.719213, 12.5918 ], [ 24.1638, 1.42772, 11.8095 ], [ 12.8473, 18.3772, 21.3346 ], [ 14.4081, 17.2584, 21.8211 ], [ 13.2636, 19.821, 22.7354 ], [ 25.194, 15.1588, 12.5422 ], [ 24.3841, 15.5597, 11.018 ], [ -0.254883, 17.1071, 13.2481 ], [ 21.7362, 7.68351, 23.9135 ], [ 20.8143, 7.45474, 22.1681 ], [ 23.5267, 8.29053, 23.7449 ], [ 11.2991, 17.7398, 7.06904 ], [ 10.7321, 18.8629, 5.77534 ], [ 12.4473, 19.0328, 7.94002 ], [ 23.1193, 1.9073, 20.2924 ], [ 22.7537, 0.159115, 20.1898 ], [ 22.3707, 2.70771, 18.9805 ], [ 5.68596, 24.6858, 1.36229 ], [ 6.90767, 23.56, 0.102372 ], [ 5.85955, 23.9387, 2.848 ], [ 0.926576, 3.72255, 1.43802 ], [ -0.617613, 4.3584, 2.12359 ], [ 2.6792, 3.42035, 2.08429 ], [ 4.54767, 3.33304, 14.7689 ], [ 3.18422, 4.55271, 14.3021 ], [ 5.35732, 3.80291, 16.3616 ], [ 1.40763, 8.05299, 23.794 ], [ 2.60124, 7.12705, 22.7184 ], [ 1.05189, 6.66247, 24.8662 ], [ 0.084376, 18.9797, 15.8097 ], [ 0.898623, 20.5709, 15.2928 ], [ 0.971211, 18.462, 17.4054 ], [ 15.122, 23.8655, 2.83983 ], [ 16.3521, 22.5526, 3.32917 ], [ 16.3476, -1.16732, 1.61204 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6531604879292330792931760377100747542542198276472278938335776713077976419738680052297974340626513015886037242091289994829334790965631241426767635524135211
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.0856739, -0.0777013, -0.018686 ], [ 0.0565535, -0.015505, 0.0328653 ], [ 0.027978, 0.0925269, -0.011935 ], [ 0.00620187, -0.0232804, -0.0367579 ], [ 0.0256063, 0.0145161, 0.0356963 ], [ -0.0224066, 0.00719625, 0.00700766 ], [ -0.00886616, -0.0129315, 0.0175029 ], [ 0.00949676, 0.0182139, 0.0122443 ], [ -0.00007329, -0.00746509, -0.0324452 ], [ -0.0460617, -0.0208667, 0.0801215 ], [ 0.0001557, 0.00678763, 0.00439295 ], [ 0.0434356, 0.0070476, -0.0807426 ], [ 0.0484181, -0.0421484, 0.0137261 ], [ -0.042, 0.0399298, -0.0320924 ], [ -0.0025044, -0.00083644, 0.0197284 ], [ -0.00494886, 0.00752946, 0.0127787 ], [ 0.00169212, 0.00239564, -0.00002865 ], [ 0.00271124, 0.00039314, -0.00980706 ], [ 0.0101192, 0.050555, -0.013707 ], [ -0.0128332, -0.0526712, 0.0104354 ], [ 0.00218024, 0.00755509, 0.00146071 ], [ -0.0282531, -0.0448904, -0.022508 ], [ 0.00026213, 0.0401617, 0.00929135 ], [ 0.0282803, 0.00538157, 0.0128086 ], [ -0.0896826, -0.0237637, -0.0261479 ], [ 0.0724173, 0.0496109, 0.0639784 ], [ 0.0113015, -0.0165913, -0.0383333 ], [ -0.010686, 0.0217939, -0.0161424 ], [ 0.00172817, 0.0153609, -0.0254124 ], [ 0.0153539, -0.0435448, 0.042697 ], [ 0.01319, 0.0175876, 0.100934 ], [ 0.0373676, -0.0221855, -0.0471781 ], [ -0.0477327, 0.00885249, -0.0536655 ], [ 0.0325757, -0.0421247, 0.0523089 ], [ 0.00812509, 0.026327, -0.0219029 ], [ -0.0328507, 0.0195649, -0.0284373 ], [ 0.0351955, 0.133477, 0.00523668 ], [ 0.0336564, -0.0809009, 0.0125161 ], [ -0.0822511, -0.0452389, -0.0197162 ], [ 0.046649, -0.0433065, 0.0132562 ], [ -0.00120098, 0.0200931, -0.019134 ], [ -0.043853, 0.0204947, 0.00297304 ], [ -0.0553084, -0.0755383, -0.00607196 ], [ 0.0211235, -0.00312129, -0.00422605 ], [ 0.0405758, 0.0720183, 0.0150257 ], [ 0.017419, -0.0574359, -0.0428795 ], [ -0.0294584, 0.0220594, 0.00229888 ], [ 0.00281356, 0.0383447, 0.0385211 ], [ 0.00166531, 0.042977, -0.0112317 ], [ -0.0158793, -0.0299446, 0.01368 ], [ 0.0163491, -0.0129472, 0.00400337 ], [ -0.0116948, -0.025865, -0.00366383 ], [ 0.00796989, 0.00610924, 0.00305213 ], [ 0.011324, 0.0188148, 0.00234151 ], [ 0.0311935, 0.0843146, -0.0178534 ], [ -0.0161146, -0.0786919, -0.00666689 ], [ -0.011242, -0.00929718, 0.0214813 ], [ 0.109081, -0.0757675, 0.0198562 ], [ -0.105875, 0.00698864, -0.0386562 ], [ -0.00624778, 0.064864, 0.0165229 ], [ -0.0459849, 0.00877843, -0.0410436 ], [ 0.0229985, -0.00025825, -0.0307462 ], [ 0.0138692, -0.007679, 0.0759195 ], [ -0.0721926, -0.0438887, 0.00839813 ], [ 0.0828122, 0.0421968, -0.00369997 ], [ -0.011187, -0.0021442, -0.00507698 ], [ -0.041356, 0.0176852, 0.0335934 ], [ 0.0331721, -0.0323577, -0.0369614 ], [ 0.0104598, 0.0124237, -0.00118313 ], [ -0.0846885, 0.00317222, 0.0394951 ], [ 0.0673681, -0.0167067, -0.0323009 ], [ 0.00950022, 0.0130828, -0.00208637 ], [ 0.0153946, -0.0222658, 0.0534109 ], [ 0.0110875, 0.00050507, -0.0437239 ], [ -0.0284672, 0.0220712, -0.0105159 ], [ -0.107507, 0.0124949, 0.00012658 ], [ 0.100976, -0.0219241, 0.0138425 ], [ 0.0047723, 0.00429178, -0.0236462 ], [ 0.0815023, 0.0598735, -0.0208633 ], [ -0.0464957, -0.0334912, -0.0147824 ], [ -0.0307206, -0.0266845, 0.03128 ], [ -0.0105435, 0.0845063, 0.0964835 ], [ 0.0372547, -0.0504478, -0.0690606 ], [ -0.0228301, -0.02528, -0.0298451 ], [ -0.00400685, 0.0480395, 0.0254802 ], [ 0.0183989, 0.0354324, 0.00191479 ], [ -0.0089832, -0.0852837, -0.0276063 ], [ -0.0188433, 0.0260661, 0.00045951 ], [ 0.00857271, -0.0216541, 0.00778167 ], [ 0.0139999, -0.00924124, -0.00823125 ], [ 0.0756115, 0.0385624, -0.159548 ], [ -0.0486126, 0.0265611, 0.0400746 ], [ -0.0270412, -0.0656359, 0.114614 ], [ 0.0268067, -0.0247728, -0.0357078 ], [ 0.00636028, -0.024177, 0.00125282 ], [ -0.0393666, 0.0451427, 0.0339255 ], [ 0.0449509, 0.0405924, -0.00968176 ], [ -0.0124784, 0.024704, -0.0191084 ], [ -0.0255382, -0.0666966, 0.0324451 ], [ -0.128076, 0.0347014, 0.0845534 ], [ 0.0178523, -0.0141918, -0.00313411 ], [ 0.113345, -0.0251762, -0.0857613 ], [ 0.0680398, -0.0598066, 0.0521696 ], [ -0.0275917, 0.0163879, -0.0883059 ], [ -0.0381681, 0.0464504, 0.0333356 ], [ 0.00955619, -0.0190629, 0.0702917 ], [ 0.00722992, 0.00338562, -0.00501626 ], [ -0.0160153, 0.01176, -0.0611272 ], [ 0.0155828, 0.00285319, 0.0132005 ], [ -0.009228, 0.00729646, 0.00004197 ], [ -0.00536407, -0.010979, -0.010798 ], [ 0.051265, -0.045705, 0.0192039 ], [ -0.0348206, 0.0278056, 0.0161235 ], [ -0.0173429, 0.0174128, -0.0358461 ], [ 0.0466926, -0.0715471, 0.00228414 ], [ -0.0120823, 0.0102548, -0.0264415 ], [ -0.0418743, 0.0594906, 0.0307453 ], [ 0.0230283, -0.0375611, 0.00855635 ], [ -0.00188259, -0.00436482, 0.0175757 ], [ -0.0273452, 0.0427004, -0.0268729 ], [ -0.0274235, -0.0351127, 0.0409827 ], [ 0.011054, 0.0230224, -0.0170937 ], [ 0.0183684, 0.0144447, -0.0229381 ], [ -0.0326014, 0.0421466, -0.00937049 ], [ -0.00616669, -0.0352323, 0.00292528 ], [ 0.0400692, -0.0037878, 0.00242293 ], [ -0.00528957, -0.0124312, 0.00563479 ], [ -0.00646347, 0.0105603, -0.0166741 ], [ 0.0134567, 0.00635512, 0.0133479 ], [ -0.0337535, 0.0203298, 0.032792 ], [ 0.0137656, -0.0129696, -0.0174269 ], [ 0.0199546, -0.00852158, -0.0193341 ], [ -0.0716083, 0.00403585, 0.0469204 ], [ 0.0501753, -0.0322164, -0.0490542 ], [ 0.0240196, 0.0224401, 0.00335184 ], [ 0.0221223, -0.021393, -0.0359205 ], [ -0.0234822, 0.0117334, 0.0207704 ], [ -0.00161586, 0.0111163, 0.0205178 ], [ -0.0595214, 0.00712354, 0.0604494 ], [ 0.0508617, -0.00578966, -0.043673 ], [ 0.0064785, -0.00176252, -0.016239 ], [ -0.0551374, -0.0279567, -0.00266249 ], [ -0.00512198, 0.0352057, -0.0314713 ], [ 0.0591993, -0.00220893, 0.0363917 ], [ -0.0420483, -0.0658672, 0.0467225 ], [ 0.0769354, 0.0486907, -0.0716812 ], [ -0.0371453, 0.0132387, 0.0244579 ], [ -0.0441281, -0.0502845, 0.0354068 ], [ -0.0275996, 0.026339, -0.00750327 ], [ 0.0719138, 0.0273621, -0.0304683 ], [ -0.145869, -0.0132093, 0.00947291 ], [ 0.0870223, 0.0353724, -0.0605899 ], [ 0.063416, -0.0157743, 0.0488589 ], [ -0.00800402, -0.133892, 0.0356399 ], [ -0.0151353, 0.0137868, -0.0168672 ], [ 0.0189802, 0.118675, -0.0195983 ], [ -0.0232934, 0.0232598, 0.0754043 ], [ -0.0216781, -0.0403963, -0.0213162 ], [ 0.0441829, 0.0205916, -0.0586381 ], [ 0.0777044, 0.0187435, 0.0741884 ], [ -0.049766, 0.0288261, -0.0242671 ], [ -0.0300981, -0.0525095, -0.0525432 ], [ 0.0373977, 0.074018, 0.0376627 ], [ -0.0139301, 0.0022512, -0.0208727 ], [ -0.0295614, -0.0849311, -0.0147837 ], [ -0.0124731, 0.00228196, -0.0433144 ], [ 0.0463138, 0.0149619, 0.0560881 ], [ -0.0348007, -0.0138985, -0.0134884 ], [ 0.0441334, 0.047205, 0.0322955 ], [ -0.0149625, -0.00304155, -0.0145394 ], [ -0.0231671, -0.0412475, -0.0145209 ], [ 0.0349775, -0.0153489, 0.0621176 ], [ -0.0042363, -0.0119928, -0.00601272 ], [ -0.0335833, 0.0232582, -0.0537955 ], [ 0.0467096, -0.00124627, -0.143005 ], [ -0.0518559, 0.0485333, 0.0555032 ], [ 0.00873977, -0.0504393, 0.0891176 ], [ 0.0210748, -0.0189841, -0.0442479 ], [ 0.0166992, -0.0023694, 0.0273587 ], [ -0.0423264, 0.0210854, 0.0178977 ], [ -0.0179219, 0.00813657, -0.00550451 ], [ 0.0319828, -0.0169568, 0.0178047 ], [ -0.0171221, 0.0071088, -0.0128578 ], [ 0.0178322, -0.00945726, -0.0183746 ], [ -0.00620541, 0.0221225, -0.00343071 ], [ -0.00965985, -0.0112176, 0.0234278 ], [ 0.0170833, 0.022813, 0.0160725 ], [ -0.00631482, -0.0132112, 0.0067646 ], [ -0.00431454, -0.00076061, -0.0237784 ], [ 0.0541959, 0.0337247, -0.0417224 ], [ -0.00889358, 0.00467756, -0.0119344 ], [ -0.05174, -0.0365636, 0.0495952 ] ]
null
[]
null
null
null
-1,103.13878
null
0.058852
0.18072
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:37:42
2279465343006058875531670058329577298110617261603671071273171256777781094234257884815913961588249566472700285019920116571510050772633060818359291029711265
PO_2279465343006058875531670
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
6504412882308624232776702167563785933559463168236285721954066356028506660481107839508405423294262053790156267513607884824615255173470576373966045606012250
CO_6504412882308624232776702
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.18115, 0, 0 ], [ -0.000001, 24.18115, 0 ], [ -0.000001, -0.000001, 24.18115 ] ]
[ [ 20.8302, 2.29251, -31.2739 ], [ 21.238, 2.19129, -29.5062 ], [ 19.2476, 1.25312, -31.2251 ], [ 46.7925, 43.1305, 12.4919 ], [ 48.6142, 42.2629, 12.3146 ], [ 46.0541, 42.807, 10.629 ], [ 8.61172, 1.23499, 16.538 ], [ 8.85246, -0.329132, 17.0013 ], [ 7.01028, 1.5375, 15.777 ], [ -5.50085, -10.112, 0.556906 ], [ -5.65646, -8.46413, 0.657478 ], [ -5.90758, -10.7776, 2.00056 ], [ 6.43919, 32.5711, 20.7999 ], [ 6.80669, 33.9946, 20.1812 ], [ 7.65138, 31.2908, 20.2643 ], [ -1.20473, 12.7419, 8.07242 ], [ -0.440369, 11.9205, 6.76428 ], [ 0.221624, 13.8389, 8.75215 ], [ 37.5856, 23.8617, 11.4213 ], [ 38.7309, 23.8574, 9.83875 ], [ 36.6251, 21.9193, 12.0353 ], [ -0.151757, -24.439, 13.7346 ], [ -1.25557, -25.6633, 13.2782 ], [ -1.18122, -23.326, 14.759 ], [ 31.0466, -35.4207, 18.7163 ], [ 32.7604, -35.0376, 18.5207 ], [ 30.1905, -34.5042, 19.9134 ], [ 10.1942, -24.1801, -25.1823 ], [ 11.642, -23.8827, -26.6941 ], [ 9.89751, -25.5272, -24.2823 ], [ -11.6709, 1.8161, 4.32605 ], [ -13.6103, 1.95085, 4.21702 ], [ -11.3978, 2.44768, 2.61842 ], [ -11.4718, 34.6242, 49.5414 ], [ -11.6881, 33.6805, 48.1353 ], [ -13.0746, 34.9973, 50.0613 ], [ 15.0767, -30.2198, -18.5912 ], [ 15.5019, -31.7396, -17.8193 ], [ 13.2997, -30.7976, -18.4813 ], [ 26.5873, 15.9833, 35.333 ], [ 28.2682, 16.728, 34.7905 ], [ 27.0104, 14.6639, 36.4788 ], [ -1.57519, 2.2202, -2.46066 ], [ -0.109502, 3.04923, -2.87191 ], [ -1.07638, 0.761156, -1.40416 ], [ -27.1147, 19.4086, 31.3714 ], [ -27.184, 20.5694, 30.028 ], [ -27.4923, 17.9614, 30.4393 ], [ -30.4134, 9.85357, 21.2675 ], [ -32.0222, 9.77442, 19.9496 ], [ -30.6134, 11.2559, 21.8756 ], [ -16.1901, 60.5631, -21.0662 ], [ -16.2707, 60.992, -19.3033 ], [ -17.5062, 59.2705, -21.2465 ], [ 64.5142, 23.2458, 40.5632 ], [ 63.5708, 23.6697, 38.9018 ], [ 65.3098, 21.7005, 40.068 ], [ 55.9031, -22.5989, 4.77921 ], [ 54.5357, -22.8104, 6.22305 ], [ 54.4961, -22.1428, 3.75446 ], [ 31.3234, 18.2713, -15.0747 ], [ 31.9093, 16.4232, -14.8801 ], [ 31.7747, 18.9143, -13.2808 ], [ -8.58501, 7.93012, 61.3804 ], [ -9.7772, 7.03297, 60.3559 ], [ -6.93854, 7.392, 60.8555 ], [ 4.92776, 0.456297, -2.16457 ], [ 4.43268, -1.26626, -1.29477 ], [ 6.59513, 0.261812, -2.01369 ], [ 43.653, 5.57969, 23.9584 ], [ 43.6955, 7.28416, 22.9717 ], [ 44.7864, 4.52971, 23.2332 ], [ 1.14458, 57.7086, 28.9866 ], [ -0.399505, 56.8208, 28.4405 ], [ 2.27543, 58.0542, 27.5522 ], [ 9.06663, 37.6652, 8.49346 ], [ 7.54991, 36.6978, 8.84298 ], [ 10.7438, 37.25, 9.25799 ], [ -15.2786, 20.3282, 17.5513 ], [ -16.9798, 19.6968, 18.0516 ], [ -14.2554, 19.6815, 19.0217 ], [ 28.9756, 32.6046, 49.7826 ], [ 29.7445, 32.4352, 48.0173 ], [ 28.4358, 30.9019, 50.1051 ], [ 14.2944, 32.9346, 17.8095 ], [ 14.8221, 32.887, 16.0677 ], [ 12.7155, 31.871, 18.4448 ], [ -1.27553, -26.2022, 25.2808 ], [ -2.77331, -27.2103, 24.7219 ], [ 0.316195, -27.3349, 24.9862 ], [ 4.67147, 15.8405, -1.1314 ], [ 5.52999, 15.0866, 0.292064 ], [ 3.24443, 14.6584, -1.33593 ], [ 3.92795, 3.41395, 15.2743 ], [ 2.94636, 2.19482, 14.5985 ], [ 3.32583, 3.84329, 16.7839 ], [ -37.7634, 53.6644, -28.7582 ], [ -38.669, 52.3906, -29.4164 ], [ -36.9756, 53.0993, -27.2731 ], [ 5.11832, 49.1577, -14.8782 ], [ 5.51991, 50.5724, -13.9342 ], [ 6.08069, 47.7571, -14.0476 ], [ -32.9357, 33.7919, 5.89366 ], [ -33.6856, 33.4768, 4.13287 ], [ -31.8088, 32.3658, 5.62815 ], [ 23.0492, 34.155, 12.9663 ], [ 24.4839, 35.0461, 13.3316 ], [ 22.3049, 35.0435, 11.5443 ], [ -12.1506, -19.6016, 10.2432 ], [ -12.0443, -20.131, 8.5186 ], [ -11.6226, -21.096, 11.1212 ], [ -47.1333, 5.78735, 19.029 ], [ -48.2801, 7.19019, 18.3488 ], [ -45.459, 6.42984, 19.3468 ], [ -19.2033, -13.9854, 33.2457 ], [ -18.2867, -15.5154, 33.7728 ], [ -20.3157, -14.7025, 31.7215 ], [ 17.7851, 13.6659, 30.945 ], [ 19.5695, 13.5302, 31.1737 ], [ 17.3377, 12.2453, 30.2655 ], [ -20.928, -3.60564, 42.2677 ], [ -20.4997, -1.91823, 43.3457 ], [ -21.038, -2.94232, 40.5594 ], [ 44.6002, 2.03822, 32.5344 ], [ 44.4773, 2.65749, 34.2214 ], [ 43.1744, 1.04338, 32.0509 ], [ -9.58998, -31.7396, -10.1371 ], [ -7.76557, -31.218, -9.3528 ], [ -9.09501, -33.1715, -11.6563 ], [ 55.3964, -18.2317, -12.9448 ], [ 57.2587, -18.4453, -13.3276 ], [ 55.3844, -18.5985, -11.1565 ], [ 16.2755, -0.43804, 6.62925 ], [ 14.7829, 0.267292, 5.64136 ], [ 16.4524, -2.20109, 6.14846 ], [ -36.4464, -6.32007, 45.3471 ], [ -36.3517, -8.02346, 44.3958 ], [ -36.5162, -6.36468, 47.5127 ], [ 3.76886, -11.759, -9.97045 ], [ 4.77998, -11.6388, -8.42278 ], [ 4.66631, -13.0381, -11.3306 ], [ 18.9571, 18.6555, 15.7338 ], [ 20.5477, 18.5117, 14.6225 ], [ 20.0872, 18.4442, 17.1377 ], [ 11.0024, 19.5188, -11.4605 ], [ 12.5682, 18.357, -10.8179 ], [ 10.475, 20.0717, -9.89196 ], [ 25.1435, 49.4566, 30.2479 ], [ 23.2225, 49.6762, 31.0009 ], [ 25.9776, 49.2395, 31.972 ], [ -4.04203, 6.46945, 4.63961 ], [ -3.69478, 5.1133, 5.70539 ], [ -4.90882, 5.96997, 2.95525 ], [ 14.5937, -25.5272, 20.9456 ], [ 13.817, -27.1524, 21.2088 ], [ 15.0102, -25.4248, 18.9905 ], [ -6.20396, 19.135, 49.4692 ], [ -6.8676, 20.1283, 48.312 ], [ -7.5332, 19.5484, 50.9481 ], [ 35.172, 41.4416, 2.35872 ], [ 33.5254, 42.1926, 2.59618 ], [ 34.702, 39.8928, 2.30265 ], [ 22.4388, 18.4066, -28.7816 ], [ 22.8608, 16.7818, -27.965 ], [ 23.854, 19.0312, -29.2806 ], [ -20.8102, 44.823, 0.051795 ], [ -20.3796, 42.9202, -0.423976 ], [ -20.2324, 44.8693, 1.86681 ], [ 7.29211, -27.911, 28.2244 ], [ 7.57982, -28.7456, 29.797 ], [ 7.35982, -25.8023, 28.5693 ], [ 3.34746, 27.4204, 2.22625 ], [ 3.24519, 26.2228, 0.671174 ], [ 2.3896, 27.1088, 3.92199 ], [ -9.9967, -11.5204, 9.97551 ], [ -9.6748, -13.1601, 10.2381 ], [ -8.48572, -11.0327, 9.08214 ], [ -3.84297, 5.35779, 12.7785 ], [ -2.32607, 6.14838, 13.0487 ], [ -4.01686, 4.44778, 14.3241 ], [ 23.6235, -10.4844, -1.97335 ], [ 23.036, -11.5069, -3.27603 ], [ 22.3403, -10.6453, -0.655738 ], [ 22.3827, 9.73206, 42.6643 ], [ 20.7053, 9.42747, 43.552 ], [ 22.2828, 9.81087, 40.7247 ], [ 14.6382, 27.8649, 47.5903 ], [ 16.3582, 28.8636, 47.8873 ], [ 14.7797, 26.338, 46.994 ], [ -12.0015, 13.5498, 17.9783 ], [ -11.5191, 14.2735, 16.3661 ], [ -11.2509, 12.0013, 17.9444 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
315168052459026420604395194866357106032134697587264698486847448763913117915463952197726153946615987380066860570656083620416205241111469749129351478670926
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.0443972, -0.0234479, -0.0102209 ], [ 0.0171991, 0.00508917, 0.0129001 ], [ 0.020732, 0.0156309, -0.0123115 ], [ 0.0272824, -0.0385852, -0.0722516 ], [ -0.0537344, 0.0199957, 0.00253209 ], [ 0.0267858, 0.0191431, 0.0641299 ], [ 0.00359343, 0.130822, -0.0301296 ], [ 0.00895745, -0.120267, 0.0323435 ], [ -0.0117244, -0.00201423, 0.00242461 ], [ 0.0508508, -0.0727039, -0.118103 ], [ -0.0154084, 0.118899, 0.00720091 ], [ -0.0341186, -0.0490024, 0.110106 ], [ -0.0438224, -0.181266, 0.0705943 ], [ 0.0423996, 0.16194, -0.0759026 ], [ 0.00089655, 0.0116485, 0.00421682 ], [ 0.00349921, 0.0630579, 0.0616453 ], [ 0.0280719, -0.0404562, -0.0491244 ], [ -0.0331083, -0.0175785, -0.00970065 ], [ 0.00498902, -0.0398962, -0.00152431 ], [ -0.0309043, -0.0182767, 0.0386833 ], [ 0.0249284, 0.0467581, -0.0355677 ], [ 0.0427018, 0.0554667, 0.0215975 ], [ -0.0361055, -0.0577204, -0.0234919 ], [ 0.00211653, 0.00036173, 0.00539654 ], [ -0.0183867, -0.0444228, -0.0434645 ], [ 0.0328004, 0.0166814, 0.0018047 ], [ -0.0108978, 0.036637, 0.0353398 ], [ 0.041946, 0.148338, -0.117305 ], [ -0.0479741, -0.0495088, 0.0715342 ], [ 0.00348925, -0.107832, 0.0516816 ], [ -0.0492382, 0.0202274, -0.0237819 ], [ 0.0384487, -0.0129165, 0.0209108 ], [ 0.0183724, -0.00293213, 0.00349677 ], [ 0.061096, 0.019048, 0.033679 ], [ -0.00234157, -0.0395514, -0.0559604 ], [ -0.0575689, 0.0171383, 0.0260199 ], [ -0.0482608, 0.0045526, 0.00322283 ], [ 0.0508532, -0.0304241, 0.0151886 ], [ 0.00591433, 0.0358673, -0.0208978 ], [ 0.0241172, 0.037099, -0.0310854 ], [ -0.035621, -0.0107466, 0.00412583 ], [ 0.00844109, -0.0148742, 0.0199752 ], [ -0.034012, -0.0432528, 0.02903 ], [ 0.0467676, 0.0315834, -0.0171714 ], [ -0.0113128, 0.00824493, -0.00422655 ], [ -0.00034633, 0.00195504, 0.0139555 ], [ 0.00674932, 0.0306865, -0.0102429 ], [ -0.00686226, -0.0343944, -0.00690829 ], [ -0.0254005, -0.219807, -0.144941 ], [ 0.0495438, -0.017987, 0.0322817 ], [ -0.0213672, 0.230859, 0.11004 ], [ -0.0164771, -0.00060546, -0.00150926 ], [ 0.00996298, 0.00278623, 0.00455204 ], [ 0.00894933, -0.00064954, -0.00703677 ], [ -0.0254007, 0.0187073, -0.0526836 ], [ 0.0146467, -0.00098474, 0.0345585 ], [ 0.0152019, -0.0165085, 0.00412086 ], [ -0.0551199, -0.0275233, 0.0523878 ], [ 0.0567474, 0.00111115, -0.00562149 ], [ -0.00886921, 0.0211399, -0.0492747 ], [ 0.00847161, -0.0248662, 0.0668624 ], [ -0.00005065, 0.0365043, -0.0157274 ], [ -0.00150999, -0.0134615, -0.0551981 ], [ -0.00519686, 0.0136874, -0.00125232 ], [ -0.00487156, -0.00860853, -0.00443716 ], [ 0.0109799, -0.00764175, 0.00201334 ], [ -0.104733, -0.0360068, 0.00768369 ], [ -0.00134553, 0.0359148, -0.0183299 ], [ 0.101658, 0.00620345, 0.00281387 ], [ -0.0632298, 0.103929, 0.00460825 ], [ -0.00775895, -0.0474798, 0.0261153 ], [ 0.0555353, -0.0545412, -0.033239 ], [ -0.00527585, 0.00496784, -0.00449555 ], [ 0.0177604, 0.00397805, 0.00212792 ], [ -0.0163168, -0.012397, 0.00405444 ], [ 0.0130804, 0.0180078, -0.00324226 ], [ 0.0122806, -0.0171841, 0.0101948 ], [ -0.0286164, -0.00542317, -0.00808973 ], [ -0.0122465, -0.0249446, 0.0384657 ], [ 0.0188273, 0.0139951, -0.0146311 ], [ -0.00562672, 0.00800647, -0.0203659 ], [ 0.018524, 0.00296186, -0.0334427 ], [ -0.0155402, 0.0108271, 0.027207 ], [ -0.00455835, -0.0143386, 0.0074393 ], [ -0.0433118, -0.00391031, 0.0558656 ], [ -0.00738573, -0.0197676, -0.0145846 ], [ 0.0517046, 0.0193659, -0.0369868 ], [ 0.00655556, -0.042732, -0.0160094 ], [ 0.0296597, 0.0151564, 0.0116476 ], [ -0.0448255, 0.0336306, 0.00180689 ], [ -0.013106, -0.0244901, 0.0043042 ], [ 0.0066151, 0.00251466, 0.00031364 ], [ 0.00054703, 0.0155258, -0.00095641 ], [ 0.0883229, 0.0211205, -0.0629227 ], [ -0.047841, -0.049613, -0.0280466 ], [ -0.0435022, 0.023515, 0.0811445 ], [ 0.0280352, 0.0807742, 0.0174534 ], [ -0.0400746, -0.0718368, -0.0416672 ], [ 0.0161627, -0.0106435, 0.0247152 ], [ 0.0104263, -0.0641147, -0.00100934 ], [ 0.0105915, 0.0430586, 0.0232697 ], [ -0.0199431, 0.0254471, -0.0199295 ], [ -0.0114209, -0.0406817, -0.066587 ], [ -0.00364736, 0.0278602, 0.0372302 ], [ 0.0145181, 0.00156193, 0.0227768 ], [ -0.0501386, -0.0212325, -0.0106653 ], [ 0.0513656, 0.0275866, 0.0119098 ], [ 0.00376009, -0.00659338, 0.00291055 ], [ -0.00086048, 0.0180408, -0.0032314 ], [ 0.00043869, 0.00204846, -0.00941444 ], [ -0.00080509, -0.0194557, 0.0108009 ], [ -0.00931909, 0.00732021, -0.0115634 ], [ 0.0262853, -0.020515, 0.0250714 ], [ -0.00904621, 0.0118421, 0.00357933 ], [ -0.0285306, -0.0331955, -0.0516308 ], [ -0.00589357, 0.00472458, 0.00289185 ], [ 0.0296744, 0.02847, 0.0530203 ], [ 0.0440088, 0.129192, 0.0502893 ], [ 0.0159675, 0.00320664, 0.00975283 ], [ -0.0479921, -0.125272, -0.0581859 ], [ 0.0198912, 0.0658161, 0.0286596 ], [ -0.0150375, -0.0583782, -0.0361053 ], [ -0.00545363, -0.00270631, 0.00861122 ], [ 0.0240271, 0.0056909, -0.0140974 ], [ -0.00199946, 0.00465266, 0.00884695 ], [ -0.0163995, -0.00602769, -0.00078173 ], [ 0.0740752, -0.0576869, -0.0383093 ], [ -0.0440478, -0.00679992, -0.0186404 ], [ -0.0284819, 0.0563706, 0.06082 ], [ 0.0384246, -0.00538905, 0.00304715 ], [ -0.02569, -0.00196634, -0.00011611 ], [ -0.0114088, 0.00194983, -0.00334018 ], [ -0.0153309, -0.00380508, -0.0121301 ], [ 0.0198604, -0.00884642, 0.0119341 ], [ -0.00588545, 0.00936584, 0.00760358 ], [ -0.00160764, -0.0197666, 0.0532514 ], [ 0.00342683, 0.0354448, 0.0374989 ], [ -0.00151942, -0.0167532, -0.0845592 ], [ 0.0353187, -0.0579828, -0.0452612 ], [ 0.00033747, -0.00398022, -0.0105149 ], [ -0.0340944, 0.0507481, 0.0567542 ], [ 0.0273017, -0.00644672, -0.0213902 ], [ -0.0311426, 0.00772318, -0.017663 ], [ -0.00922114, -0.00165209, 0.0388725 ], [ 0.0564599, -0.0171827, -0.0217459 ], [ -0.0253167, 0.0144136, -0.0239817 ], [ -0.0281778, 0.0152391, 0.0479393 ], [ -0.0500544, 0.00371235, 0.0789913 ], [ 0.0582136, -0.00273622, -0.0297262 ], [ -0.0103789, 0.00311245, -0.0436528 ], [ -0.029089, 0.0352265, -0.049794 ], [ -0.00009656, -0.0336639, 0.0151535 ], [ 0.0367837, 0.0007729, 0.0416029 ], [ 0.00417412, 0.00910446, -0.0357971 ], [ -0.0004254, -0.00298917, -0.00470542 ], [ -0.00603739, -0.00266378, 0.0418926 ], [ -0.0140357, -0.0324722, 0.129071 ], [ -0.0373234, 0.0634046, -0.0900114 ], [ 0.0496261, -0.0306622, -0.0425131 ], [ 0.0273532, 0.133765, -0.00521577 ], [ 0.00185322, 0.0260172, 0.00345596 ], [ -0.0289195, -0.158249, -0.00768988 ], [ -0.122895, -0.079159, 0.05258 ], [ -0.00593109, 0.0171338, -0.00544047 ], [ 0.13117, 0.0616205, -0.0456644 ], [ 0.0206132, -0.0622553, 0.0347013 ], [ -0.00873435, 0.0462863, 0.00478815 ], [ -0.00257588, 0.00151248, -0.0298613 ], [ -0.00540185, 0.0737156, -0.00822153 ], [ -0.00303585, 0.00437102, 0.0176136 ], [ 0.00567682, -0.0713472, -0.00900669 ], [ 0.00155525, -0.0107858, -0.00553246 ], [ -0.00271871, 0.0286198, 0.0521612 ], [ 0.00281131, -0.0168071, -0.0493589 ], [ -0.0192187, 0.085198, 0.00686808 ], [ 0.00938833, -0.0845919, 0.0197014 ], [ 0.00412282, 0.00865772, -0.013326 ], [ -0.0434006, -0.0212215, -0.0134182 ], [ 0.0468864, 0.0321947, -0.0022382 ], [ -0.00642493, -0.010857, 0.0143007 ], [ 0.00672606, 0.0246915, 0.0357121 ], [ -0.00751464, -0.0291041, -0.0319427 ], [ 0.00471595, 0.0042839, -0.00757149 ], [ -0.0169854, -0.00124869, -0.0291253 ], [ 0.0228789, 0.00882495, -0.0279367 ], [ -0.013137, 0.00208546, 0.0459896 ], [ 0.011919, 0.156468, 0.0602678 ], [ -0.0421612, -0.0454875, -0.0174419 ], [ 0.0297373, -0.114704, -0.0446347 ], [ -0.0336977, 0.0622006, -0.00816057 ], [ 0.0013573, 0.00917227, 0.00306137 ], [ 0.0294772, -0.0652704, 0.00576108 ] ]
null
[]
null
null
null
-1,103.50755
null
0.058412
0.264515
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:35:59
5597532525311715055320644432787394265229656334621468049784661706446000780500121345525436271292665987430956255156045854816493060765492888225680605035654236
PO_5597532525311715055320644
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
6556986558782862378944381781528007095413463496200876113193123919148226257655134781214726292683313884251690685168319636506878045092404890898118385195759642
CO_6556986558782862378944381
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 23.32914, 0, 0 ], [ -0.000001, 23.32914, 0 ], [ -0.000001, -0.000001, 23.32914 ] ]
[ [ 13.8872, 13.2955, 4.8767 ], [ 13.8529, 14.0228, 2.91 ], [ 12.2738, 13.6372, 5.43937 ], [ 8.77569, 10.6868, 10.0603 ], [ 9.95837, 9.46254, 9.26359 ], [ 8.80599, 10.2486, 11.8424 ], [ 7.76915, 20.1423, 2.49719 ], [ 6.81033, 21.8644, 2.54334 ], [ 6.35809, 19.2046, 1.75995 ], [ 7.89095, 2.6666, 12.5028 ], [ 6.9532, 1.90886, 13.9576 ], [ 9.63546, 2.58254, 13.1125 ], [ 22.0233, 23.2369, 13.7254 ], [ 23.2792, 24.3344, 12.9255 ], [ 21.6344, 22.0826, 12.3965 ], [ 20.7797, 15.2759, 22.6894 ], [ 19.0207, 15.1961, 22.1317 ], [ 20.9979, 14.5472, 24.3947 ], [ 21.4417, 11.6183, 8.85419 ], [ 25.3703, 6.16664, 6.1115 ], [ 22.2791, 11.8731, 10.5545 ], [ 22.3256, 20.6028, 18.3324 ], [ 22.4928, 21.4561, 16.6766 ], [ 23.9396, 20.482, 18.8707 ], [ 12.9575, 2.42905, 14.1374 ], [ 13.5432, -0.603386, 15.2035 ], [ 14.3398, 2.39179, 12.5998 ], [ 9.38755, 7.60862, 2.75009 ], [ 10.5946, 6.99042, 1.3608 ], [ 7.70126, 6.99133, 2.53061 ], [ 7.52701, 0.312421, 18.249 ], [ 6.73084, 2.08807, 18.5275 ], [ 8.6672, -0.025313, 19.6097 ], [ 19.6416, 0.589676, 3.57388 ], [ 19.9492, -0.770131, 2.37573 ], [ 17.9982, 0.917496, 3.37269 ], [ 15.7686, 8.94264, 6.91878 ], [ 17.5313, 8.74572, 7.03857 ], [ 15.6183, 10.6576, 6.11204 ], [ 23.7144, 15.0691, 5.76579 ], [ 22.7496, 16.6738, 5.44948 ], [ 22.8953, 14.1265, 7.23737 ], [ -0.078462, 4.81985, 12.1816 ], [ -2.46331, 5.96732, 12.282 ], [ 0.971557, 5.55758, 13.2769 ], [ 3.74662, 16.6326, 14.8211 ], [ 5.23439, 17.5051, 14.2429 ], [ 2.62035, 17.7891, 15.6729 ], [ 20.5642, 6.36858, 17.5817 ], [ 20.3869, 7.5876, 16.2772 ], [ 20.9925, 7.07178, 19.246 ], [ 16.5921, 17.477, 2.56315 ], [ 15.4513, 18.3259, 3.80769 ], [ 16.9341, 18.664, 1.14919 ], [ 0.387313, 5.67442, 7.47012 ], [ 0.313221, 6.01875, 10.4311 ], [ 2.26169, 0.704048, 9.0988 ], [ 18.0717, 10.3145, 21.0208 ], [ 19.9913, 10.8994, 22.4219 ], [ 16.9746, 11.8687, 21.3162 ], [ 6.11755, 2.45728, 3.64989 ], [ 6.60546, 2.60538, 5.34518 ], [ 4.29945, 2.66784, 3.08424 ], [ 5.27057, 11.6199, 15.0362 ], [ 6.96128, 10.9171, 14.9802 ], [ 5.29864, 13.2391, 16.1011 ], [ 1.56585, 12.6581, 12.2422 ], [ 3.32845, 12.2427, 12.6442 ], [ 1.36117, 14.2957, 13.0348 ], [ 14.0866, 18.5953, 6.43387 ], [ 12.512, 17.8526, 6.03118 ], [ 13.8325, 20.4408, 6.87381 ], [ 22.1449, 15.093, 18.281 ], [ 22.0365, 14.7369, 20.1317 ], [ 22.6538, 17.1075, 18.2436 ], [ 12.8025, 21.326, 21.0736 ], [ 6.85127, 20.1059, 7.79234 ], [ 11.6356, 19.9216, 20.8508 ], [ 3.02103, 12.1324, 3.62469 ], [ 1.60652, 13.1095, 4.48857 ], [ 3.92597, 13.2608, 2.43683 ], [ 19.1616, 6.8904, 11.9766 ], [ 18.8335, 8.17595, 10.7768 ], [ 17.5984, 5.15653, 12.238 ], [ 17.3855, 14.3909, 8.4491 ], [ 18.6884, 13.1267, 8.38368 ], [ 16.0157, 14.2255, 7.29006 ], [ 10.422, 6.57962, 17.0441 ], [ 11.7423, 5.81716, 15.9213 ], [ 10.7382, 6.09746, 18.7166 ], [ 20.3126, 20.6034, 10.0867 ], [ 20.1842, 21.4862, 8.47756 ], [ 19.3885, 19.0639, 10.2162 ], [ 3.72873, 20.632, 20.0717 ], [ 3.21418, 22.238, 20.8612 ], [ 5.46982, 21.1218, 19.3053 ], [ 8.28772, 2.73805, 7.7163 ], [ 7.86336, 2.25452, 9.46594 ], [ 9.23809, 4.44979, 7.48558 ], [ 5.45674, 8.75407, 7.90072 ], [ 4.98692, 9.72449, 9.34835 ], [ 4.83708, 9.94959, 6.68954 ], [ 17.2636, 2.00865, 11.5792 ], [ 16.3712, 1.33876, 10.0781 ], [ 18.7098, 1.06, 12.2758 ], [ 9.50585, 1.73105, 0.412246 ], [ 10.1898, 0.071673, 0.694695 ], [ 8.2418, 2.1429, 1.66579 ], [ 2.38986, 0.896896, 22.6145 ], [ 1.34317, 0.537206, 24.0466 ], [ 1.56193, 2.37692, 21.8916 ], [ 6.409, 20.5732, 13.7806 ], [ 6.51328, 22.313, 14.4596 ], [ 5.63696, 20.7131, 12.036 ], [ 13.9704, 20.7132, 15.5542 ], [ 12.4465, 19.7911, 15.6132 ], [ 15.1468, 20.3354, 13.9871 ], [ 6.05476, 4.67363, 18.0657 ], [ 4.45636, 4.92284, 17.2056 ], [ 7.44331, 5.48885, 16.8375 ], [ 20.3273, 7.28133, 4.60489 ], [ 19.1099, 6.46377, 3.45995 ], [ 20.4194, 6.611, 6.3738 ], [ 21.3292, 1.76295, 20.2445 ], [ 21.2303, 0.027715, 19.6706 ], [ 19.5334, 3.07725, 18.9476 ], [ 0.522283, 2.13415, 3.76699 ], [ -1.31282, 2.07626, 3.68844 ], [ 0.752236, 3.21734, 5.27926 ], [ 19.8248, 12.7726, 14.7314 ], [ 21.4933, 12.1604, 15.3171 ], [ 19.8106, 14.4017, 15.6336 ], [ 11.6772, 5.31815, 22.0921 ], [ 10.769, 3.63919, 22.7706 ], [ 13.2371, 4.65318, 21.5259 ], [ 10.6724, 14.5995, 18.5082 ], [ 10.4039, 13.3279, 16.8573 ], [ 11.5192, 16.1565, 17.9714 ], [ 14.5534, 12.4939, 12.812 ], [ 16.113, 12.7557, 13.7846 ], [ 15.1947, 11.717, 11.1975 ], [ 2.98872, 17.432, 0.931697 ], [ 3.53032, 18.3957, -0.612339 ], [ 3.14123, 15.5842, 0.606542 ], [ 10.4664, 11.1149, 15.2531 ], [ 11.7748, 11.3725, 14.0034 ], [ 10.6885, 9.54971, 15.996 ], [ 2.5839, 7.35432, 15.7277 ], [ 1.17863, 6.8588, 16.7618 ], [ 3.02083, 9.16774, 15.6809 ], [ 13.3023, 0.720303, 7.92438 ], [ 14.4599, 4.84014, 3.47001 ], [ 11.3309, 1.13698, 8.1849 ], [ 11.8963, 16.8239, 22.4516 ], [ 10.9142, 16.4569, 24.0807 ], [ 11.3708, 15.6733, 21.4037 ], [ 10.0348, 16.8826, 13.9443 ], [ 11.2206, 17.0891, 12.5783 ], [ 8.78772, 18.2239, 13.9574 ], [ 7.54702, 11.9779, 5.42806 ], [ 8.88892, 9.92718, 3.93322 ], [ 9.37805, 12.5803, 7.23969 ], [ 15.6435, 7.41844, 15.7249 ], [ 16.439, 6.11057, 16.729 ], [ 16.7181, 8.88172, 15.4632 ], [ 22.7216, 20.2193, 5.79556 ], [ 22.585, 19.9154, 3.96756 ], [ 24.0222, 21.485, 5.94098 ], [ 19.3037, 20.568, 23.0415 ], [ 21.2161, 19.5939, 22.8683 ], [ 18.6815, 20.3598, 21.3883 ], [ 15.4874, 2.9418, 2.95052 ], [ 16.2873, 3.70579, 1.88428 ], [ 14.7628, 2.11837, 1.45453 ], [ 11.8904, 6.83295, 7.63754 ], [ 13.279, 5.55251, 7.30263 ], [ 11.5222, 7.85743, 6.14867 ], [ 15.7703, 14.3966, 22.0082 ], [ 13.9952, 15.2347, 21.7231 ], [ 16.0578, 15.0459, 23.5173 ], [ 18.0537, 5.16718, 22.9198 ], [ 19.4769, 3.9539, 22.6958 ], [ 17.8263, 8.8825, 21.4945 ], [ 15.318, 17.6319, 11.8835 ], [ 15.4771, 15.381, 12.5174 ], [ 15.3848, 17.6331, 9.98114 ], [ 21.8445, 10.9458, 1.14362 ], [ 21.3876, 9.78492, 2.69528 ], [ 23.6274, 11.4701, 1.54036 ], [ 9.93742, 16.049, 3.83147 ], [ 8.77854, 17.4683, 4.07062 ], [ 8.93643, 14.6856, 3.74939 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9212150753735681605595351001488760007819991868088864905311493964555357178474683354194261680246658222206550410240608837369377388985256974755047045688410443
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.0409243, 0.00908252, -0.100676 ], [ 0.005323, -0.0271606, 0.0913597 ], [ -0.0417624, 0.00922377, 0.0103958 ], [ 0.0452996, -0.01036, 0.0161198 ], [ -0.0242793, 0.0109095, 0.0175178 ], [ 0.00634848, 0.00753279, -0.0109949 ], [ -0.0544121, 0.0565559, -0.0102086 ], [ 0.0336284, -0.0429174, 0.0113776 ], [ 0.00933499, -0.00599705, 0.00398766 ], [ -0.0236732, -0.0165504, 0.0420393 ], [ 0.0182111, 0.0260357, -0.0285731 ], [ 0.0142871, 0.00087816, -0.00027006 ], [ 0.0179807, 0.0226624, 0.0146789 ], [ -0.0126349, 0.00000885, 0.0116974 ], [ -0.0074808, -0.0220169, -0.0165236 ], [ 0.00034369, 0.00376348, 0.0251738 ], [ 0.010754, 0.00360103, 0.0101475 ], [ -0.0123134, 0.0106378, -0.023118 ], [ -0.0003117, -0.00467331, 0.0239954 ], [ -0.0756548, -0.00893736, 0.0750766 ], [ -0.0106056, -0.00548209, -0.0354257 ], [ -0.0712302, -0.00254557, -0.0493811 ], [ -0.00742448, -0.00321988, 0.00707939 ], [ 0.0826765, -0.00130407, 0.0301888 ], [ 0.043241, -0.0280633, -0.0472683 ], [ -0.0053818, -0.00163439, 0.00318562 ], [ -0.0610998, 0.00228498, 0.0706291 ], [ 0.0187434, 0.0135838, -0.0011435 ], [ -0.023407, 0.011676, 0.00729211 ], [ -0.00143172, -0.0100701, -0.00362772 ], [ -0.0106153, -0.00375953, 0.00051048 ], [ 0.0156919, -0.0183486, -0.00579794 ], [ 0.00820431, 0.00482365, 0.00113267 ], [ 0.052481, -0.0345093, 0.00486671 ], [ -0.00425139, 0.00844519, 0.00221016 ], [ -0.0684373, 0.0116806, -0.00078109 ], [ 0.00241827, 0.0364836, -0.0119584 ], [ 0.0236672, 0.00170752, -0.00625602 ], [ -0.00504868, -0.0296159, 0.0104318 ], [ -0.0449276, 0.0230761, 0.026557 ], [ 0.0233446, -0.0335838, 0.0151152 ], [ 0.0041225, 0.00775185, -0.0197009 ], [ -0.0543581, 0.00764164, -0.099188 ], [ 0.0289833, -0.00279872, -0.0146832 ], [ 0.0602389, 0.040449, 0.0660252 ], [ -0.0132932, -0.013473, 0.00581229 ], [ -0.0142622, 0.00606917, 0.00950147 ], [ 0.0176144, -0.00016149, -0.00470925 ], [ 0.0125166, -0.0124, 0.0218569 ], [ -0.00037513, 0.0146417, 0.0038728 ], [ -0.0112891, -0.00146587, -0.0242022 ], [ -0.00545575, 0.0156428, -0.0193026 ], [ 0.0156669, -0.0133905, -0.00858555 ], [ -0.00186015, -0.0137745, 0.0277287 ], [ 0.0809143, 0.0101097, -0.0447942 ], [ 0.00037802, -0.0523686, 0.0162016 ], [ 0.00713909, 0.00170982, -0.00535936 ], [ 0.120758, 0.284755, -0.0576709 ], [ -0.0160313, -0.0171086, -0.00929658 ], [ -0.0168593, -0.010365, 0.00500286 ], [ -0.0521987, -0.001131, -0.0882067 ], [ 0.00035517, 0.00340764, 0.0538131 ], [ 0.03838, -0.00679647, 0.0255243 ], [ 0.00720555, 0.0255358, 0.0340944 ], [ -0.00156855, 0.0122883, 0.00678601 ], [ 0.00130586, -0.038998, -0.0324084 ], [ 0.00291223, 0.00534926, 0.00539674 ], [ -0.0155707, 0.00435282, 0.0000531 ], [ 0.0063956, -0.00683384, -0.0057414 ], [ 0.00867005, 0.0422634, 0.0231701 ], [ -0.0171062, -0.00132747, -0.00217364 ], [ -0.00602905, -0.0214675, -0.0037381 ], [ 0.0338297, 0.0773445, 0.00291543 ], [ 0.00036588, 0.00880035, -0.021253 ], [ -0.0279258, -0.0788074, 0.0027546 ], [ -0.00637296, 0.0115971, -0.00194571 ], [ -0.00882942, 0.00816909, 0.00194205 ], [ 0.0102117, 0.00984907, 0.00608949 ], [ -0.00148973, -0.0113268, -0.0462039 ], [ 0.0214673, 0.0129929, -0.00743111 ], [ -0.0105319, -0.0198221, 0.0367944 ], [ -0.071846, -0.0680514, 0.0404414 ], [ 0.00732951, 0.0137093, -0.0169243 ], [ 0.0465094, 0.0417865, -0.0230715 ], [ -0.0115746, 0.0206638, 0.0222943 ], [ 0.0152103, -0.0133205, -0.00560867 ], [ 0.00665129, -0.00421277, -0.014613 ], [ 0.00908088, 0.00013858, -0.0566614 ], [ -0.0171427, 0.00025205, 0.0186387 ], [ 0.00964167, -0.00915677, 0.0331917 ], [ 0.00005875, 0.0196355, 0.00439936 ], [ -0.00173197, -0.0238681, 0.00518792 ], [ -0.00641065, -0.00480142, -0.012706 ], [ 0.0488362, -0.00967727, -0.0235076 ], [ 0.00018381, -0.00123658, 0.00568475 ], [ -0.0452381, -0.00699231, 0.0130259 ], [ 0.0292611, 0.0287514, -0.016801 ], [ 0.00384951, 0.0225956, -0.00401998 ], [ -0.0264275, -0.0440115, 0.0268808 ], [ -0.0386522, -0.021344, -0.00358532 ], [ 0.00495796, -0.00797239, 0.00963179 ], [ 0.00530746, 0.00141275, -0.017549 ], [ 0.0117909, 0.0177166, -0.00178402 ], [ 0.00862798, -0.00266845, 0.00592216 ], [ -0.0124043, 0.0022926, -0.0139866 ], [ 0.0139824, -0.0152538, -0.0106161 ], [ 0.00257762, -0.00385889, -0.00548957 ], [ -0.0172674, 0.00066397, 0.0165228 ], [ -0.0001009, 0.0266866, -0.00145216 ], [ 0.00012022, 0.00309409, 0.00895346 ], [ 0.00246178, -0.0142384, 0.00157784 ], [ -0.0145228, 0.0334475, -0.0376366 ], [ 0.00299504, -0.0352772, -0.00345062 ], [ 0.0188016, 0.00243315, 0.0353143 ], [ 0.0577432, 0.06638, -0.0339431 ], [ -0.0204703, -0.0210545, -0.012428 ], [ -0.0406952, -0.0220423, 0.0279645 ], [ 0.0236775, 0.0245079, -0.0354896 ], [ 0.00949365, 0.00834134, 0.00210255 ], [ -0.0342219, -0.0238639, 0.043049 ], [ -0.0189406, 0.00021359, 0.00186681 ], [ 0.0150413, -0.00058123, 0.0116473 ], [ 0.0116519, 0.00401454, -0.0399597 ], [ -0.0770057, 0.0693297, -0.0499775 ], [ -0.00219757, 0.004871, -0.00241909 ], [ 0.0823695, -0.0602882, 0.0554972 ], [ 0.0259957, 0.0135624, 0.0184087 ], [ 0.0006579, -0.00124115, -0.00376178 ], [ -0.00404986, -0.00764914, -0.00721044 ], [ 0.00935662, 0.00345031, 0.0100546 ], [ -0.0237416, 0.00856695, -0.0131311 ], [ 0.0029472, -0.0188, -0.00323761 ], [ -0.0121512, -0.00497781, 0.0146904 ], [ 0.00357563, 0.0168495, -0.0115164 ], [ 0.0227176, 0.0044389, -0.00617235 ], [ 0.0033813, -0.0152683, -0.0362969 ], [ 0.0155896, 0.0352784, 0.0489156 ], [ -0.0165608, -0.024749, -0.00783391 ], [ 0.0353914, -0.00310086, -0.0220468 ], [ -0.00433263, -0.0180221, -0.0011752 ], [ -0.0106168, 0.0192542, 0.0242211 ], [ 0.0109461, -0.0135174, -0.0178235 ], [ -0.01112, -0.0170012, 0.00750052 ], [ -0.00554449, 0.0431948, -0.00383123 ], [ -0.019548, 0.0448401, -0.033515 ], [ 0.00558888, 0.00358157, 0.00351937 ], [ 0.0106923, -0.051501, 0.031218 ], [ -0.00263942, -0.00246193, -0.00770931 ], [ -0.00281699, 0.0164097, 0.00313096 ], [ -0.00469388, -0.0121352, 0.00712927 ], [ -0.0516958, 0.0103257, 0.00952663 ], [ 0.0206018, -0.0824641, -0.0139527 ], [ 0.0697907, -0.0140661, -0.0124573 ], [ 0.0112938, 0.0757043, 0.124182 ], [ 0.0230208, 0.0142395, -0.0202227 ], [ -0.0702145, -0.0921287, -0.0955854 ], [ 0.00561568, 0.00147287, 0.0037589 ], [ -0.00426424, 0.00493457, -0.00136633 ], [ 0.00805475, 0.00205094, -0.00988773 ], [ 0.134629, -0.0112243, 0.00684284 ], [ -0.0312932, 0.0405207, 0.0297135 ], [ -0.0859802, -0.0311554, -0.0676332 ], [ -0.00763809, 0.00203049, -0.00227303 ], [ 0.00276256, 0.0178959, -0.00502053 ], [ -0.00280088, -0.0173594, 0.011121 ], [ -0.00029682, -0.00622357, -0.0336355 ], [ 0.00451286, 0.00876576, 0.0235033 ], [ -0.0002637, -0.00107569, -0.00259111 ], [ 0.0985541, -0.0421893, 0.0073233 ], [ -0.0907224, 0.0363804, 0.00588508 ], [ -0.00714364, 0.00384625, -0.0226578 ], [ -0.208738, -0.053013, 0.189138 ], [ 0.219756, 0.171595, -0.204892 ], [ -0.0419084, -0.0201645, 0.0109911 ], [ -0.00746238, -0.0373685, -0.0109387 ], [ -0.0346398, 0.0354132, 0.0103163 ], [ 0.0133119, -0.0174008, 0.00988255 ], [ -0.0340187, -0.0480431, -0.109257 ], [ 0.0421567, -0.0103548, 0.0087128 ], [ 0.0242405, 0.0466918, 0.108452 ], [ 0.00678147, -0.0130125, 0.00814495 ], [ -0.0248952, 0.019926, 0.00363537 ], [ -0.0672256, -0.26612, 0.0922459 ], [ 0.00627872, -0.0633695, 0.00334837 ], [ -0.0171346, 0.0891457, -0.0427901 ], [ -0.00046156, -0.00713184, 0.035356 ], [ -0.0139746, -0.0338198, 0.0355563 ], [ 0.00765496, 0.0196386, -0.0355186 ], [ -0.0105944, -0.00754169, -0.00596928 ], [ 0.0434151, 0.0870516, -0.00429592 ], [ 0.00870757, -0.00007781, -0.00176373 ], [ -0.0596336, -0.0844613, 0.00850762 ] ]
null
[]
null
null
null
-1,102.04053
null
0.04667
0.346003
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:47:43
10015464501760194567627148126127831206722453334258531047057051384936959283869836145161903846463950990570767784282756344281772107992468490469624230811468345
PO_1001546450176019456762714
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
6590942320407385808952211286207742027254589437267583081615678991167793267532648059202447112132889427178817788954125292995275077185986725354072440634955013
CO_6590942320407385808952211
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.73236, 0, 0 ], [ -0.000001, 24.73236, 0 ], [ -0.000001, -0.000001, 24.73236 ] ]
[ [ 12.3143, 19.6793, 16.7563 ], [ 12.6712, 20.5235, 15.1248 ], [ 13.1699, 20.3364, 18.3124 ], [ 15.4831, 12.4243, 1.49408 ], [ 14.4677, 10.9404, 2.18428 ], [ 14.6088, 12.7177, -0.189142 ], [ 2.17335, 9.07857, 9.98301 ], [ 2.46167, 9.05339, 8.10028 ], [ 1.74919, 7.26078, 10.1573 ], [ 10.3098, 14.1901, 17.0075 ], [ 9.3701, 13.1199, 15.9238 ], [ 10.4808, 16.0358, 16.6488 ], [ 2.14988, 5.41248, 0.051114 ], [ 0.470155, 5.38435, -0.732686 ], [ 1.69421, 5.82214, 1.84984 ], [ 23.8574, 23.5228, 21.7842 ], [ 22.7782, 23.7988, 23.3132 ], [ 24.333, 21.7055, 21.9499 ], [ 10.7525, 4.89892, 6.74661 ], [ 11.8232, 5.74681, 8.41303 ], [ 10.6634, 3.14078, 6.57174 ], [ 0.095987, 20.764, 2.93955 ], [ 1.80312, 20.6005, 3.76262 ], [ -1.18352, 21.3586, 4.22889 ], [ 12.2969, 2.08815, 22.3297 ], [ 11.2226, 1.1184, 23.3876 ], [ 11.999, 3.93074, 22.0821 ], [ 6.94747, 4.08345, 17.3142 ], [ 7.68166, 2.67573, 18.0412 ], [ 5.05914, 3.81137, 17.1936 ], [ 1.58502, 19.0709, 20.7614 ], [ 2.59529, 17.8868, 21.9035 ], [ 0.039577, 17.9501, 20.6176 ], [ 12.6206, 8.36422, 2.80645 ], [ 12.6805, 7.7212, 1.03369 ], [ 12.3425, 6.65827, 3.47782 ], [ 7.96577, 8.49925, 18.8128 ], [ 7.564, 6.62822, 18.5188 ], [ 8.63097, 9.31431, 17.2822 ], [ 20.9341, 9.9671, 2.59997 ], [ 21.7294, 10.4985, 4.17944 ], [ 19.5572, 11.1415, 2.03941 ], [ 10.5849, 7.09509, 23.1114 ], [ 10.7273, 8.0606, 21.4957 ], [ 8.88484, 7.5523, 23.6882 ], [ 3.5299, 22.4908, 17.9331 ], [ 3.26738, 20.9708, 19.008 ], [ 2.60483, 24.0525, 18.518 ], [ 7.34375, 24.3081, 23.5839 ], [ 6.54868, 25.2357, 25.066 ], [ 5.99508, 24.3522, 22.3878 ], [ 13.8704, 22.735, 12.337 ], [ 12.7257, 21.6137, 11.9027 ], [ 14.2428, 23.4482, 10.9455 ], [ 1.98904, 3.66678, 10.2472 ], [ 2.88836, 3.51508, 11.874 ], [ 0.297434, 2.85717, 10.5818 ], [ 11.1899, 21.4634, 7.19826 ], [ 12.8779, 21.9155, 6.71003 ], [ 10.301, 23.1447, 7.24237 ], [ 9.14935, 19.6899, 23.6316 ], [ 7.7211, 18.7287, 24.2402 ], [ 8.06677, 21.0956, 23.3227 ], [ 7.08733, 11.4789, 14.2024 ], [ 7.54905, 10.4153, 12.6786 ], [ 6.19556, 13.0061, 13.9138 ], [ 6.51502, 8.72824, 0.8096 ], [ 5.21433, 7.44267, 0.287795 ], [ 6.03649, 9.00916, 2.61282 ], [ 5.27762, 0.122793, 3.61556 ], [ 4.0266, 1.4663, 3.18979 ], [ 4.5446, -0.594638, 5.16372 ], [ 4.59077, 16.3982, 0.266944 ], [ 3.4769, 15.3248, 1.33909 ], [ 5.56263, 15.4849, -0.846127 ], [ 3.47432, 15.0527, 9.97664 ], [ 2.29832, 15.8947, 10.0057 ], [ 4.68706, 16.4703, 9.73426 ], [ 10.1791, 13.3994, 4.47594 ], [ 11.8396, 12.7652, 5.15373 ], [ 10.4939, 14.6362, 3.15919 ], [ 22.7283, 2.88796, 14.4081 ], [ 22.9954, 4.77361, 14.4754 ], [ 22.7147, 2.59249, 16.0752 ], [ 21.7066, 5.95141, -0.223737 ], [ 20.1997, 4.73541, -0.522805 ], [ 21.0623, 7.29543, 0.930622 ], [ 17.4033, 5.05072, 14.6464 ], [ 19.2602, 5.17148, 14.5433 ], [ 16.9034, 3.73653, 15.7927 ], [ 12.9458, 21.5482, 2.13463 ], [ 14.4744, 19.7761, 1.91342 ], [ 11.6104, 20.8942, 1.15248 ], [ 3.434, 20.7898, 6.4696 ], [ 5.05848, 19.7068, 6.27757 ], [ 2.07281, 19.6795, 7.15867 ], [ 15.8936, 3.94727, 24.6739 ], [ 14.6726, 2.71574, 24.0385 ], [ 15.6556, 5.89991, 24.2204 ], [ 21.8412, 6.14181, 7.07927 ], [ 21.9806, 7.62206, 8.35055 ], [ 19.952, 6.16815, 6.72587 ], [ 18.4788, 10.3509, 15.8215 ], [ 19.507, 9.6693, 17.2734 ], [ 18.3542, 8.71761, 14.9337 ], [ 14.6782, 21.5251, 20.7413 ], [ 16.3717, 21.1831, 21.8239 ], [ 14.0757, 23.1071, 21.6323 ], [ 11.0606, 6.16329, 13.7075 ], [ 10.3048, 4.96146, 14.8995 ], [ 11.7135, 7.45721, 14.2285 ], [ 8.57854, 23.9926, 17.901 ], [ 9.90476, 22.7621, 17.2746 ], [ 7.26354, 22.8514, 17.7449 ], [ 15.0573, 1.66397, 17.3209 ], [ 13.6283, 2.03954, 18.4786 ], [ 14.8668, 0.31501, 16.0312 ], [ 6.17093, 12.9309, 22.1667 ], [ 5.63838, 11.3099, 22.8346 ], [ 7.18347, 12.5229, 20.827 ], [ 17.1995, 24.0167, 4.0117 ], [ 15.7626, 22.9276, 3.28639 ], [ 15.8671, 25.4257, 3.88386 ], [ 2.60287, 2.3081, 20.0828 ], [ 2.76427, 3.94699, 20.9901 ], [ 0.744921, 2.2424, 20.0934 ], [ 20.4169, -0.446699, 11.3552 ], [ 21.1209, 0.877171, 12.5879 ], [ 18.5723, -0.008628, 11.0975 ], [ 20.6022, 1.36865, 18.2151 ], [ 20.965, 0.997917, 19.5914 ], [ 18.7988, 1.00615, 17.9303 ], [ 22.8335, 13.7796, 15.9848 ], [ 21.8009, 12.4007, 15.4136 ], [ 23.1943, 14.9725, 14.5253 ], [ 15.9124, 1.39938, 9.37775 ], [ 15.7919, 2.98097, 8.8158 ], [ 16.7947, 0.552438, 7.91715 ], [ 7.78488, 7.96539, 9.90168 ], [ 8.00453, 7.21546, 11.5582 ], [ 7.87317, 6.52386, 8.73135 ], [ 22.72, 13.0326, 7.94069 ], [ 22.4741, 14.937, 8.27827 ], [ 24.4628, 12.7156, 8.62764 ], [ 14.8664, 6.61234, 10.1714 ], [ 13.4939, 7.35973, 11.1832 ], [ 16.3829, 6.8736, 11.3893 ], [ 13.5688, 14.1065, 21.6837 ], [ 12.9841, 13.1524, 19.9971 ], [ 12.4442, 15.626, 21.5366 ], [ 6.10729, 10.6034, 5.98551 ], [ 7.09532, 11.4937, 5.25384 ], [ 6.32531, 10.7704, 7.88056 ], [ 21.1535, 18.5005, 24.2371 ], [ 21.6546, 16.7802, 23.6172 ], [ 22.7654, 19.1518, 25.0607 ], [ 13.3554, 11.0333, 15.082 ], [ 15.2319, 10.8567, 15.3071 ], [ 12.9579, 12.1453, 16.4708 ], [ 23.9886, 19.8982, 14.9699 ], [ 25.5762, 20.7695, 15.9303 ], [ 23.3118, 21.6717, 15.0717 ], [ 21.1463, 9.27754, 20.2292 ], [ 22.7675, 9.50864, 19.2406 ], [ 21.8395, 7.5228, 22.1185 ], [ 23.4234, 17.7417, 9.91793 ], [ 23.9556, 18.7933, 13.3821 ], [ 23.2248, 19.5337, 9.44356 ], [ 10.2905, 0.838421, 4.03819 ], [ 11.4062, 0.583862, 2.58642 ], [ 8.71413, -0.001642, 3.50121 ], [ 16.7739, 17.8244, 2.22206 ], [ 18.5872, 18.1327, 1.74895 ], [ 16.5998, 15.9542, 2.63998 ], [ 21.6887, 22.0273, 7.00225 ], [ 21.9761, 22.3996, 8.85238 ], [ 19.9626, 22.8282, 6.75829 ], [ 22.2337, 14.9511, 20.8539 ], [ 21.2044, 13.1774, 20.598 ], [ 22.9927, 14.7475, 19.1378 ], [ 1.70948, 13.8837, 4.34712 ], [ 2.79948, 12.3156, 4.76248 ], [ 0.364238, 13.5514, 5.25978 ], [ 7.4554, 17.9115, 6.80329 ], [ 7.83205, 15.9621, 6.88588 ], [ 9.11524, 18.5889, 7.31641 ], [ 1.13293, 3.61472, 4.91883 ], [ -0.746109, 3.51635, 5.0356 ], [ 1.80101, 3.83562, 6.66919 ], [ 0.006334, 8.3006, 14.6208 ], [ 1.7624, 8.03309, 13.8984 ], [ 0.335796, 10.2753, 14.6085 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
2377346111187948307138930832569479196139380387750314018399341549846825224398300127550692504981231305823555970952582983274466287656067385141040271554870722
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.0154995, 0.00701409, -0.0136362 ], [ 0.0108647, -0.0092876, 0.0432454 ], [ 0.00151566, -0.00134361, -0.0276583 ], [ -0.0313053, -0.026188, -0.0162278 ], [ 0.0231196, 0.0269386, -0.00675973 ], [ 0.0198321, 0.00357768, 0.028398 ], [ -0.0063973, -0.0289452, -0.0505848 ], [ 0.00095316, 0.0088586, 0.0403739 ], [ 0.00433713, 0.020751, 0.00121086 ], [ 0.0198533, 0.045685, 0.0403375 ], [ -0.0144307, 0.00397995, -0.0242178 ], [ -0.00602232, -0.0358109, -0.00384034 ], [ -0.0182847, 0.0122149, 0.0164022 ], [ 0.0154613, 0.00180876, 0.0138141 ], [ 0.00923664, -0.0163371, -0.0278978 ], [ -0.0273971, -0.0144929, 0.0330406 ], [ 0.0246191, -0.00778964, -0.0266887 ], [ -0.00113993, 0.0274836, -0.00306807 ], [ 0.0370122, 0.0862182, 0.0693586 ], [ -0.0437117, -0.058556, -0.0791234 ], [ 0.00893954, -0.0275253, 0.00531764 ], [ -0.013374, 0.00723041, 0.00667476 ], [ -0.0343142, 0.00804177, -0.00843145 ], [ 0.0340985, -0.0138428, -0.0178225 ], [ 0.0242076, 0.00544663, -0.0298263 ], [ -0.0288625, 0.0106378, -0.00228671 ], [ -0.0232241, -0.0257567, 0.0236352 ], [ -0.061556, 0.0329431, -0.0294369 ], [ 0.0128547, -0.0495101, 0.0163112 ], [ 0.0467723, -0.00144747, 0.00907205 ], [ -0.0148065, -0.0701162, 0.0286593 ], [ -0.0110983, 0.0292726, -0.0107037 ], [ 0.0259041, 0.0256151, -0.00257317 ], [ 0.00906355, -0.0433134, -0.0262995 ], [ -0.0127237, 0.0269586, 0.015767 ], [ -0.00109363, 0.020034, 0.021569 ], [ 0.00961193, -0.00348931, -0.00559055 ], [ 0.0100669, 0.038989, -0.0079883 ], [ -0.0158113, -0.0192208, 0.0164906 ], [ -0.0186867, 0.01414, -0.00795601 ], [ -0.0138405, 0.00281368, -0.01368 ], [ 0.0237848, -0.0159202, 0.0185079 ], [ 0.011299, 0.00804604, -0.0412549 ], [ -0.00910139, -0.0149684, 0.0236029 ], [ 0.0121564, 0.00058857, 0.00933192 ], [ -0.0248349, 0.00715671, -0.0177316 ], [ -0.0110098, 0.0238606, 0.00115598 ], [ 0.025187, -0.0413758, 0.00278438 ], [ -0.021009, 0.0375965, 0.0318967 ], [ 0.0185403, -0.0309702, -0.0288044 ], [ -0.00217583, 0.00279708, -0.0103975 ], [ 0.0280994, -0.0108449, 0.169028 ], [ -0.0763331, -0.0749242, -0.0302047 ], [ 0.0423553, 0.0852145, -0.136567 ], [ -0.0251239, -0.0173029, 0.0336356 ], [ -0.0110373, -0.00142555, -0.024793 ], [ 0.0348804, 0.0160157, -0.00609164 ], [ -0.0137639, 0.0343559, 0.0249026 ], [ -0.00503751, -0.00438299, -0.00808972 ], [ 0.0201913, -0.0383048, -0.00725162 ], [ -0.0168699, -0.0219471, 0.00051318 ], [ 0.0109987, -0.0203466, 0.0111554 ], [ 0.0116517, 0.0315144, -0.00592113 ], [ 0.0228707, -0.0409064, -0.0118909 ], [ -0.0206613, 0.0430836, 0.0251795 ], [ -0.00909588, 0.00065854, -0.022349 ], [ -0.0463476, -0.0268, 0.0160856 ], [ 0.0182472, 0.022827, 0.00742638 ], [ 0.0170129, -0.0033631, -0.0251358 ], [ -0.0306356, 0.0228506, 0.00860388 ], [ 0.0160362, -0.0198494, 0.0100504 ], [ 0.00465729, -0.00309195, -0.017246 ], [ -0.0496066, 0.0433318, 0.0461655 ], [ 0.0199205, 0.0144966, -0.0166238 ], [ 0.0202136, -0.0454555, -0.0261192 ], [ 0.364156, -0.190252, -0.0034015 ], [ -0.360173, 0.22544, 0.0084887 ], [ -0.00338096, -0.0321361, -0.0016907 ], [ 0.0295896, 0.00031613, 0.0155197 ], [ -0.0362179, 0.0158017, -0.0238309 ], [ 0.00459679, -0.01076, 0.00985847 ], [ 0.0274351, 0.076768, -0.082026 ], [ 0.00145542, -0.0310598, -0.0150841 ], [ -0.012476, -0.0309675, 0.0833715 ], [ -0.0477817, -0.020654, -0.0362356 ], [ 0.0359375, 0.0325715, 0.0105588 ], [ 0.00884704, 0.00300099, 0.00432976 ], [ 0.0401375, 0.0276703, -0.0219735 ], [ -0.0302939, -0.0171298, 0.00761476 ], [ -0.00539404, -0.0019836, 0.00682473 ], [ 0.0873692, -0.0556503, -0.00166348 ], [ -0.0418399, 0.052139, 0.0106768 ], [ -0.0244223, -0.00909668, -0.0160204 ], [ 0.0176919, -0.0337566, 0.0117297 ], [ -0.039914, 0.0163591, 0.00981174 ], [ 0.025917, 0.0140706, -0.00805325 ], [ 0.0350982, 0.0751041, 0.00843281 ], [ -0.00480549, 0.023557, -0.0128435 ], [ -0.00489789, -0.086366, 0.012057 ], [ -0.0516716, 0.0463219, 0.035155 ], [ 0.00038342, -0.0407702, -0.0382387 ], [ 0.0463452, -0.00062523, 0.00605553 ], [ 0.0297707, -0.0391431, 0.00386821 ], [ -0.0217034, 0.0171928, -0.00115648 ], [ -0.00828456, 0.0205012, 0.00511694 ], [ 0.0617505, 0.0298869, 0.0727652 ], [ -0.0661535, 0.00343063, -0.0456138 ], [ 0.00748865, -0.035624, -0.0242394 ], [ -0.12617, -0.231088, -0.0902077 ], [ 0.0155348, 0.0278835, -0.00831193 ], [ 0.101989, 0.207165, 0.110029 ], [ 0.0661227, -0.0170732, -0.0181311 ], [ -0.0125661, 0.031395, 0.0168046 ], [ -0.0494789, -0.0144604, 0.00163977 ], [ -0.00040564, -0.00996598, -0.00189913 ], [ 0.0186884, -0.0232676, -0.0238061 ], [ -0.0188356, 0.0187574, 0.025117 ], [ -0.0300451, -0.00380174, 0.0267682 ], [ 0.00593737, 0.00927364, 0.00392755 ], [ 0.0324647, -0.01147, -0.0431014 ], [ -0.0895696, 0.0215814, -0.0177456 ], [ 0.0383401, -0.00391177, 0.011781 ], [ 0.0500013, -0.0125085, 0.00798277 ], [ -0.0294139, 0.0477231, 0.00923535 ], [ 0.013565, -0.0266662, -0.00931568 ], [ 0.0189369, -0.0133164, 0.00235264 ], [ -0.0136853, 0.0321824, 0.0322583 ], [ -0.0217731, -0.0273874, -0.0316284 ], [ 0.0402323, -0.00240568, 0.00885575 ], [ -0.11222, 0.0826846, -0.32648 ], [ 0.0866359, -0.0988604, 0.338111 ], [ 0.0190068, 0.00666752, 0.00728115 ], [ 0.0270142, 0.0299962, -0.0355718 ], [ -0.0126688, 0.00578922, -0.00804783 ], [ -0.0165019, -0.0373792, 0.0294371 ], [ 0.0328918, -0.107429, -0.0164821 ], [ -0.0148152, 0.0941292, -0.0173197 ], [ -0.0202409, 0.0120599, 0.024237 ], [ -0.00270928, -0.0158048, 0.00908377 ], [ 0.00650257, -0.00363112, -0.00945464 ], [ 0.00544334, 0.0169128, 0.00423448 ], [ 0.0278782, 0.0190455, 0.0138255 ], [ 0.00917387, -0.0281517, 0.00176852 ], [ -0.0386281, 0.00666887, -0.00723031 ], [ 0.0342984, 0.0304225, 0.0386003 ], [ 0.0182366, -0.0128307, -0.0123722 ], [ -0.050092, -0.0166987, -0.0350425 ], [ -0.0468082, -0.00711843, -0.0723908 ], [ 0.0208977, 0.0366092, 0.065974 ], [ 0.022723, -0.0263752, 0.00820729 ], [ -0.197073, -0.163441, 0.168468 ], [ 0.192617, 0.16996, -0.13049 ], [ -0.00153823, -0.00878563, -0.0478378 ], [ 0.0438678, -0.00889694, 0.0131275 ], [ -0.0119182, 0.0306588, 0.00343401 ], [ -0.0312626, -0.0117011, -0.00401013 ], [ 0.0421851, -0.0134719, 0.00522992 ], [ -0.0282488, 0.00022201, -0.00496608 ], [ -0.008997, 0.00344542, -0.0116319 ], [ 0.0334461, 0.0795982, 0.0721552 ], [ -0.0011485, -0.0492023, -0.0230877 ], [ -0.0287257, -0.0350114, -0.0324694 ], [ 0.0610011, -0.044413, 0.0257061 ], [ -0.030963, -0.00830398, 0.0265271 ], [ -0.0291356, 0.043437, -0.036162 ], [ 0.0144357, 0.0290893, 0.0353353 ], [ 0.00062151, 0.00862245, -0.0424736 ], [ -0.00187321, -0.0380528, 0.00133162 ], [ -0.0045348, -0.00755931, -0.029488 ], [ -0.00739065, -0.00266939, 0.0234005 ], [ 0.0107777, 0.0129137, 0.0123845 ], [ 0.0086197, -0.0279972, 0.0120063 ], [ -0.0226121, -0.00366079, -0.0028315 ], [ -0.00022946, 0.0407366, -0.015414 ], [ -0.0365345, 0.0311588, 0.0282467 ], [ -0.0113055, 0.00116757, -0.0382919 ], [ 0.0434283, -0.0224286, -0.00186537 ], [ -0.025197, -0.0820448, -0.0414452 ], [ 0.0328549, 0.0622964, 0.0267713 ], [ -0.0080355, 0.0118751, 0.0187354 ], [ 0.128785, -0.0343888, -0.0576566 ], [ -0.0202747, 0.050031, -0.0122721 ], [ -0.101604, -0.0103348, 0.0592171 ], [ 0.0382136, -0.0706147, 0.0206189 ], [ -0.0170842, 0.062194, -0.0131321 ], [ -0.0166729, 0.0059102, -0.0114929 ], [ -0.0114448, 0.00218388, 0.0191318 ], [ 0.037742, 0.00424195, 0.00535605 ], [ -0.017854, -0.00504047, -0.0290828 ], [ 0.0644187, 0.0640198, -0.0117656 ], [ -0.0394979, -0.00725021, 0.0148679 ], [ -0.0271212, -0.0598882, 0.00539391 ] ]
null
[]
null
null
null
-1,102.99691
null
0.059068
0.424994
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:04:21
11386477036782315929638411232943905264076833056430921400804606844382581049092958684787600077325635014448894595598790157897730302924155886913889367084968357
PO_1138647703678231592963841
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
6655767368872419322984167383962942435176252590465396432477054411001409547306924557671228929095990191336213331508047383667778816613644251237680902808961376
CO_6655767368872419322984167
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.89254, 0, 0 ], [ -0.000001, 24.89254, 0 ], [ -0.000001, -0.000001, 24.89254 ] ]
[ [ 7.333, 12.286, 23.2251 ], [ 7.50129, 13.2643, 21.7299 ], [ 5.78184, 12.9022, 23.9147 ], [ 2.91847, 13.3282, 16.8437 ], [ 2.53065, 12.1691, 18.2022 ], [ 4.14265, 14.4915, 17.6243 ], [ 12.1049, 17.341, 19.8191 ], [ 11.8822, 15.6707, 19.1558 ], [ 12.4438, 17.0895, 21.5942 ], [ 1.72121, 4.31178, 2.05626 ], [ -0.058943, 4.07742, 1.75722 ], [ 1.89819, 4.94291, 3.76354 ], [ 16.7157, 13.1337, 21.8696 ], [ 17.7217, 12.8379, 20.3801 ], [ 15.9534, 14.7444, 21.6465 ], [ -0.287335, 12.1986, 1.13363 ], [ -0.601605, 11.0233, 2.48811 ], [ 1.15673, 13.289, 1.55954 ], [ 5.74525, 17.4635, 18.1485 ], [ 5.144, 19.1391, 18.6207 ], [ 7.30019, 17.1062, 19.0353 ], [ 17.9645, 8.60316, 6.66752 ], [ 17.8576, 9.26949, 4.97612 ], [ 16.804, 9.61929, 7.66848 ], [ 4.40478, 15.7563, 1.77389 ], [ 4.20726, 17.5752, 0.994632 ], [ 6.19515, 15.4166, 1.86784 ], [ 18.5325, 18.1346, 13.4012 ], [ 18.5142, 18.0349, 15.2223 ], [ 17.617, 16.6353, 12.9002 ], [ 20.6282, 22.2639, 9.691 ], [ 22.3847, 22.0063, 10.1192 ], [ 19.4708, 21.968, 11.13 ], [ 4.21862, 22.9913, 6.05896 ], [ 6.03022, 23.0214, 6.1395 ], [ 3.87976, 22.5818, 4.29513 ], [ 3.75624, 20.3772, 0.165496 ], [ 2.06056, 20.0488, 24.4586 ], [ -4.66753, 21.7905, 7.90837 ], [ 21.8253, 6.82737, 1.09017 ], [ 20.3516, 5.79033, 1.30426 ], [ 21.9826, 6.9454, 24.1664 ], [ 13.0392, 24.2785, 19.1266 ], [ 13.0443, 24.4454, 17.3149 ], [ 11.3854, 23.5958, 19.5677 ], [ 14.7592, 11.5361, 9.88145 ], [ 14.019, 12.8628, 8.91649 ], [ 15.4838, 12.356, 11.3431 ], [ 10.3351, 7.42139, 3.65968 ], [ 10.5653, 7.41656, 5.48439 ], [ 8.59889, 8.03153, 3.47034 ], [ 22.5336, 15.5317, 8.81277 ], [ 27.3995, 17.1314, 8.88509 ], [ 21.6181, 16.2197, 7.45568 ], [ 4.49344, 4.6365, 15.5778 ], [ 5.00626, 2.88866, 15.3067 ], [ 4.3554, 5.41004, 13.9385 ], [ 15.2714, 9.44629, 1.65074 ], [ 13.7266, 9.54588, 2.65514 ], [ 15.0519, 10.7041, 0.378112 ], [ 20.9309, 3.68374, 16.4108 ], [ 20.2916, 4.39092, 17.9761 ], [ 19.5896, 2.65489, 15.7795 ], [ 13.7212, 8.17996, 17.6522 ], [ 12.9483, 7.15599, 18.9625 ], [ 13.8223, 7.16572, 16.1475 ], [ 24.3924, 17.3007, 16.1682 ], [ 23.0632, 17.0676, 14.9452 ], [ 0.379828, 15.6871, 16.3932 ], [ 11.6215, 22.9687, 13.4384 ], [ 12.6814, 22.868, 11.9609 ], [ 11.3233, 21.2544, 13.9888 ], [ 9.73055, 21.3998, 5.12092 ], [ 9.64943, 22.9005, 4.10306 ], [ 11.4884, 20.951, 5.18896 ], [ 3.16455, 7.83309, 8.25775 ], [ -3.8299, 10.8623, 8.55372 ], [ 2.57884, 6.11772, 8.51877 ], [ 10.0412, 7.34014, 9.11161 ], [ 8.57361, 7.16847, 10.1985 ], [ 10.3948, 9.10768, 9.06562 ], [ 11.0781, 1.81553, 3.04852 ], [ 10.0298, 3.31975, 2.96123 ], [ 12.6015, 2.47438, 3.78435 ], [ 19.3232, 2.46111, 7.00344 ], [ 17.8328, 1.55116, 6.57804 ], [ 18.604, 4.18524, 7.02515 ], [ 9.70348, 17.0299, 13.3955 ], [ 9.07411, 16.6898, 11.7125 ], [ 8.40051, 16.3918, 14.5 ], [ 22.3848, 22.8436, 4.52432 ], [ 22.0015, 24.5048, 5.1206 ], [ 22.2978, 23.1007, 2.71043 ], [ 9.55904, 13.9908, 4.57397 ], [ 8.30078, 12.7939, 4.00564 ], [ 9.11542, 14.2429, 6.33683 ], [ 14.0427, 4.91165, 11.8375 ], [ 15.2534, 6.26662, 11.6291 ], [ 14.6783, 3.91487, 13.2141 ], [ 19.4602, 18.142, 5.34304 ], [ 20.5801, 19.5672, 5.12775 ], [ 19.6571, 17.2658, 3.73209 ], [ 23.5821, 18.8981, 21.8321 ], [ 24.2423, 18.345, 20.2235 ], [ 22.7419, 17.4672, 22.6278 ], [ 1.58618, 2.41524, 8.53228 ], [ 0.252984, 1.25598, 8.14588 ], [ 3.06788, 1.64911, 7.78306 ], [ 16.7415, 20.5593, 0.913693 ], [ 16.6827, 18.7317, 0.999985 ], [ 18.3033, 20.8986, 0.062261 ], [ 19.6434, 11.4482, 12.2007 ], [ 20.9954, 12.6329, 12.0315 ], [ 20.7325, 9.86463, 12.5005 ], [ 3.26496, 18.7154, 8.39363 ], [ 2.70397, 20.1346, 9.38703 ], [ 4.54604, 19.0866, 7.11501 ], [ 10.3779, 5.96012, 22.4554 ], [ 10.3225, 6.52256, 24.1917 ], [ 11.1799, 4.33459, 22.4915 ], [ 16.4319, 1.36966, 23.7673 ], [ 16.842, 24.5201, 24.0274 ], [ 15.1844, 1.76019, 25.0145 ], [ 21.0046, 15.1453, 0.474831 ], [ 19.4356, 14.7226, 24.4809 ], [ 22.8457, 13.4799, 0.525913 ], [ 18.5065, 5.53224, 20.9329 ], [ 17.5528, 7.06915, 21.1093 ], [ 17.604, 4.23668, 21.8593 ], [ 15.1154, 14.0244, 15.7216 ], [ 13.4392, 14.0866, 16.4513 ], [ 15.5791, 12.2825, 15.9645 ], [ 0.938666, 9.88989, 21.1291 ], [ 0.545611, 9.81353, 22.8968 ], [ 2.49781, 8.93501, 20.9545 ], [ 17.1065, 0.819305, 13.2656 ], [ 17.7798, 1.30265, 11.63 ], [ 18.0108, 24.1171, 13.7168 ], [ 4.94224, 1.87209, 23.5738 ], [ 4.38801, 3.59319, 23.4713 ], [ 4.22542, 1.28366, 0.246398 ], [ 20.6458, 6.94479, 12.5998 ], [ 20.9348, 5.78867, 14.0129 ], [ 21.7168, 6.40062, 11.2817 ], [ 14.5746, 17.6216, 8.35586 ], [ 14.3243, 17.9408, 10.1177 ], [ 16.3491, 17.7658, 8.02841 ], [ 6.27104, 24.7875, 13.7015 ], [ 6.21361, 23.0211, 14.1333 ], [ 8.06007, 0.193688, 13.5146 ], [ 4.97945, 9.31288, 3.99922 ], [ 3.92565, 9.43459, 2.52272 ], [ 4.04195, 8.58585, 5.64125 ], [ 7.07094, 14.2296, 9.48124 ], [ 7.18694, 12.7757, 10.5835 ], [ 5.41977, 14.0226, 8.76816 ], [ 5.16147, 6.71922, 20.2436 ], [ 6.85479, 6.59619, 20.924 ], [ 5.31504, 6.20671, 18.481 ], [ 0.592202, 22.6041, 13.0671 ], [ -0.112341, 22.1094, 14.6708 ], [ 2.06533, 23.5844, 13.5197 ], [ 9.14152, 22.5054, 22.3557 ], [ 7.88612, 23.7511, 22.8274 ], [ 10.4624, 22.6949, 23.5646 ], [ 1.02343, 1.32508, 18.1048 ], [ 24.8561, 1.78073, 16.7158 ], [ 1.80309, 2.90607, 18.5267 ], [ 18.2751, 22.1721, 17.8379 ], [ 18.7833, 23.7343, 18.616 ], [ 16.6642, 21.7988, 18.6046 ], [ 14.1828, 1.16015, 8.02536 ], [ 13.9996, 2.52293, 9.25218 ], [ 12.581, 1.10183, 7.14961 ], [ 13.2968, 16.6986, 0.093705 ], [ 12.6264, 15.2892, 1.0771 ], [ 12.4728, 18.1324, 0.783011 ], [ 20.5381, 11.1416, 18.5549 ], [ 22.2228, 11.2243, 19.2009 ], [ 20.7174, 10.758, 16.7912 ], [ 22.4055, 11.1069, 7.50238 ], [ 22.5699, 9.61268, 6.65502 ], [ 22.9538, 13.7389, 8.29417 ], [ 4.53794, 21.5931, 19.5053 ], [ 4.52359, 21.3187, 21.3545 ], [ 3.12309, 22.6421, 19.0852 ], [ 21.8979, 23.9209, 23.2228 ], [ 22.1835, 22.3434, 22.3426 ], [ 23.5192, -0.155694, 23.0808 ], [ 5.74927, 9.96172, 12.7825 ], [ 4.44731, 9.46999, 11.5645 ], [ 4.69271, 10.9378, 13.9847 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
7910651995096068456053301024343518766576998961672431876704997546292342963087992681736761730340900991813554381730949790170765942866100381372877000406557554
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.0033599, -0.00563174, 0.00125908 ], [ 0.00277925, 0.00260927, -0.00720198 ], [ -0.00628297, 0.0034156, 0.00579612 ], [ 0.00481655, -0.00579911, 0.0106698 ], [ -0.00371581, 0.00063223, -0.00300357 ], [ -0.00703948, 0.00627862, -0.0088639 ], [ -0.00439306, -0.00376422, -0.00580419 ], [ 0.00079976, 0.00274806, 0.0048462 ], [ -0.00223406, -0.0002732, 0.00316433 ], [ 0.00004699, -0.00243426, 0.00772197 ], [ 0.00382889, 0.00841291, 0.00416021 ], [ -0.00254939, -0.00078726, -0.00604591 ], [ 0.00114424, -0.00238718, 0.00395068 ], [ 0.00277755, -0.00320303, 0.0003463 ], [ -0.00401587, 0.00639653, -0.00285727 ], [ 0.0217595, -0.00193501, -0.00068447 ], [ -0.00369692, 0.00403487, 0.00114717 ], [ 0.00029986, -0.00110229, -0.00017548 ], [ 0.0233843, -0.0553229, -0.0140289 ], [ -0.00365354, 0.0143446, 0.00541771 ], [ -0.0061719, 0.0139015, -0.00107769 ], [ -0.00445253, -0.00470051, -0.00094485 ], [ -0.00337819, -0.0020341, -0.0002917 ], [ 0.00335254, -0.00200704, 0.00082255 ], [ -0.00170549, -0.00079413, -0.00185436 ], [ 0.00170711, 0.00474427, 0.00366225 ], [ -0.00778722, 0.00593005, 0.00135819 ], [ 0.00013949, 0.00012763, 0.00030021 ], [ -0.0025362, 0.00472968, -0.00304365 ], [ 0.00515193, 0.00336621, 0.00312647 ], [ -0.00516827, 0.00645805, -0.00582486 ], [ 0.0089732, -0.00151537, 0.00809916 ], [ 0.00422904, -0.0157133, -0.0191233 ], [ 0.00332176, -0.00529514, -0.00317689 ], [ 0.00375601, 0.00200372, 0.00043202 ], [ -0.00294548, -0.00245746, -0.00463701 ], [ -0.00678753, -0.00606234, 0.00034667 ], [ 0.0049114, 0.00424723, 0.00279831 ], [ -0.00352243, 0.00092911, 0.0198592 ], [ -0.00093442, -0.00296133, -0.0058821 ], [ -0.00170856, 0.00416851, -0.0001484 ], [ -0.00339876, -0.00021819, 0.00417592 ], [ -0.00142514, -0.00095191, -0.00520674 ], [ -0.00301347, -0.00241288, 0.00232158 ], [ 0.00654208, 0.00148671, 0.00139969 ], [ -0.0029746, -0.00191843, 0.00411274 ], [ -0.00289979, 0.00857657, -0.00393132 ], [ 0.00058727, -0.00538908, -0.00491329 ], [ -0.00641515, -0.00066125, 0.00124542 ], [ -0.00593613, -0.00471285, -0.00471107 ], [ 0.00215109, -0.00053451, 0.00364152 ], [ 0.0352426, -0.014569, 0.0255923 ], [ -0.00059106, -0.00855293, -0.00895614 ], [ -0.0162925, 0.00675857, -0.019624 ], [ 0.00237217, -0.00426014, -0.00570015 ], [ -0.00301319, 0.0082372, -0.00165309 ], [ 0.00301096, 0.0000315, 0.00288099 ], [ -0.00946907, -0.00032219, 0.0147008 ], [ 0.00769695, -0.00647679, -0.00951619 ], [ 0.00492578, 0.00420917, -0.00833446 ], [ 0.00398085, -0.0018199, -0.00004128 ], [ -0.00164259, 0.00285484, 0.00517765 ], [ -0.00746321, -0.0034622, -0.00175287 ], [ 0.00219063, -0.00283214, 0.00252823 ], [ 0.00119929, 0.00592842, -0.00825784 ], [ -0.00490697, 0.00026266, 0.00569336 ], [ -0.00222642, -0.00017529, -0.00280393 ], [ 0.00418315, -0.00440625, 0.00533309 ], [ -0.0009703, 0.00639815, -0.0047736 ], [ 0.00010632, -0.00277792, -0.00070072 ], [ -0.00377462, 0.00157469, 0.00457545 ], [ -0.00046506, 0.00034256, -0.00315947 ], [ -0.00180681, 0.0009105, 0.00106447 ], [ 0.00547185, 0.00171583, -0.00339074 ], [ -0.00236479, -0.00081958, 0.00277175 ], [ -0.00082681, -0.00128448, -0.00029895 ], [ -0.0532822, -0.00855378, 0.0333147 ], [ 0.00387635, 0.01344, -0.00365994 ], [ -0.0070044, -0.00181917, 0.00012372 ], [ 0.00564593, 0.00361111, -0.00972703 ], [ 0.00109815, 0.00416325, 0.00666894 ], [ 0.00183648, 0.00407759, 0.00063388 ], [ 0.00210816, -0.00263785, -0.00009928 ], [ -0.00047345, 0.00036305, -0.00158016 ], [ -0.00426718, 0.0249529, 0.00242475 ], [ -0.0131602, -0.0105484, -0.00086287 ], [ 0.0168909, -0.0113033, 0.00036803 ], [ -0.00110999, 0.00145483, -0.00311556 ], [ 0.00095798, -0.00207486, 0.00709463 ], [ 0.00105379, 0.00628687, -0.0007133 ], [ -0.00287366, 0.00326307, 0.00128324 ], [ -0.00260528, 0.0107601, 0.00383907 ], [ 0.00185475, -0.00918978, -0.00253138 ], [ -0.00411232, -0.00347821, 0.00310265 ], [ 0.0038608, -0.00148068, 0.00174762 ], [ 0.00182347, -0.00041694, -0.00764501 ], [ 0.00928747, 0.00285684, 0.00478399 ], [ -0.0058899, -0.00318713, -0.00169792 ], [ 0.00116811, -0.00138578, -0.00048323 ], [ 0.008624, 0.00334514, 0.0016531 ], [ -0.00212517, -0.00197911, -0.00939081 ], [ 0.00119764, -0.00609879, 0.00055945 ], [ -0.00320832, -0.00123088, 0.00052773 ], [ -0.00542978, -0.00011307, 0.00321568 ], [ 0.00193038, 0.00259472, 0.00065039 ], [ 0.00328264, -0.00604001, -0.00114491 ], [ 0.00203624, 0.00240108, -0.00146348 ], [ -0.00675768, 0.00082815, 0.00132814 ], [ 0.0047842, -0.00116968, -0.00196908 ], [ -0.00388439, 0.00797291, -0.00228155 ], [ 0.0032309, -0.00148059, 0.00011053 ], [ 0.0393699, -0.0159185, 0.0105382 ], [ -0.00476297, 0.019052, -0.00151248 ], [ -0.039456, 0.0177024, -0.0024932 ], [ -0.00644626, 0.0033114, 0.0140034 ], [ 0.00169577, 0.00805462, -0.00025099 ], [ -0.00518244, -0.00386098, -0.00579838 ], [ 0.0014378, 0.0027282, 0.00265554 ], [ 0.00274983, -0.00020136, -0.00523527 ], [ -0.00346138, -0.00167573, 0.0011196 ], [ 0.00035664, 0.00609595, 0.00422313 ], [ -0.00048139, 0.0006685, -0.00223302 ], [ -0.00379859, -0.00208612, -0.00109647 ], [ 0.0153946, -0.0140893, -0.00443747 ], [ 0.021833, -0.00882105, 0.00562058 ], [ -0.0504002, 0.0335226, 0.00622674 ], [ 0.00099442, -0.00116523, 0.00280305 ], [ 0.00163334, -0.00156496, -0.00400719 ], [ 0.00224716, -0.0005397, -0.00103873 ], [ -0.00899283, -0.00684184, 0.00174635 ], [ 0.0112973, 0.00178603, -0.0109734 ], [ 0.00235559, 0.0005884, 0.00130771 ], [ 0.00094902, -0.00019009, -0.00224355 ], [ 0.00108047, 0.0051059, -0.00224237 ], [ 0.00198752, -0.00599742, -0.00161285 ], [ 0.0294911, -0.0321439, -0.00436252 ], [ -0.00400684, 0.00225038, 0.00466154 ], [ -0.0233633, 0.028711, 0.00619314 ], [ 0.00249281, -0.00682461, 0.00311418 ], [ 0.00167196, 0.00077036, -0.00176441 ], [ -0.00015102, 0.00092848, -0.00570114 ], [ -0.00366009, -0.0108897, 0.00547615 ], [ 0.00143167, 0.00070589, 0.00502587 ], [ 0.0111947, -0.00626696, -0.0130647 ], [ -0.00623658, 0.00147508, -0.00001036 ], [ 0.00060448, -0.00026375, 0.00184356 ], [ 0.00315987, -0.00155581, -0.00367964 ], [ 0.00004429, -0.00726116, -0.00228611 ], [ 0.00248255, 0.00379093, 0.00495679 ], [ -7.9e-7, -0.00170804, -0.00102652 ], [ 0.00248478, 0.00144663, 0.00358588 ], [ 0.00206845, -0.00632165, 0.0102331 ], [ 0.00365264, 0.00204521, -0.00154217 ], [ -0.00315597, 0.00476372, -0.00239893 ], [ -0.00172863, -0.00632748, 0.00605216 ], [ 0.00266015, -0.00660682, -0.00416107 ], [ 0.0038195, -0.00028064, -0.00158834 ], [ -0.00313225, 0.0020518, 0.00062362 ], [ -0.00406667, -0.00057381, 0.00396364 ], [ -0.00190073, -0.00242935, -0.00334922 ], [ 0.00341573, -0.00630495, -0.00095066 ], [ -0.00552436, 0.00386404, -0.00481935 ], [ -0.00235089, 0.00525923, -0.00283329 ], [ 0.0000264, -0.00388299, -0.00214112 ], [ 0.00245755, 0.0014505, 0.00436883 ], [ -0.00153309, -0.00655825, 0.00204904 ], [ -0.00640776, 0.00233823, 0.00032349 ], [ 0.00536592, -0.00156775, 0.00243162 ], [ 0.00226478, 0.00257766, -0.00479583 ], [ -0.0003481, -0.00406342, 0.00263999 ], [ -0.00192451, 0.00392084, -0.00181982 ], [ -0.0058863, -0.00061633, -0.00494728 ], [ -0.00075335, 0.00196351, 0.00006683 ], [ 0.00473635, -0.00252199, 0.00619401 ], [ -0.00045412, -0.0217436, 0.00553581 ], [ 0.00224847, 0.00991713, -0.00669431 ], [ -0.0071674, 0.010104, 0.0046161 ], [ -0.00413296, 0.00114087, -0.00425888 ], [ 0.00602588, -0.00239407, 0.00408563 ], [ -0.00274132, 0.00144078, 0.00061372 ], [ 0.0415568, 0.0345595, -0.0118314 ], [ 0.0121723, -0.0456619, -0.0258742 ], [ -0.00513558, 0.0306093, 0.00079285 ], [ -0.00437056, 0.0160334, 0.0139034 ], [ -0.00419208, 0.0034114, 0.00009267 ], [ -0.0009016, 0.0046129, 0.00465869 ], [ 0.00210285, -0.00075209, 0.00467296 ], [ 0.00307574, -0.00648755, 0.0014043 ], [ -0.00333461, 0.00055732, -0.0014245 ], [ -0.0268553, 0.0206828, 0.00879033 ], [ 0.0061208, -0.0109085, -0.0150946 ], [ 0.0200965, -0.01026, -0.00605829 ] ]
null
[]
null
null
null
-1,103.4811
null
0.01045
0.063419
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:41:00
12814248614227626155879922317781233558725956056756218360709839685209174616038290230860369992491279771519006810500362762390772327945674271616340055476193982
PO_1281424861422762615587992
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
6673091501469831942865262236695972395239750867445574294082183124449412595289245269840268095578942976097876556956898540075674724720090203757850701479588157
CO_6673091501469831942865262
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.834, 0, 0 ], [ -0.000001, 24.834, 0 ], [ -0.000001, -0.000001, 24.834 ] ]
[ [ 7.60402, 13.1519, 0.268225 ], [ 6.56914, 14.3681, 24.0569 ], [ 7.69109, 11.9762, 23.8918 ], [ 0.380956, 19.7951, 14.4346 ], [ 23.935, 19.3362, 15.5522 ], [ 1.68075, 18.7136, 14.8873 ], [ 8.00337, 17.0825, 17.3854 ], [ 6.56254, 15.9593, 16.365 ], [ 7.68319, 17.1541, 19.1798 ], [ 23.6772, 2.28948, 6.92801 ], [ 0.169047, 2.24397, 8.09217 ], [ 23.5688, 0.662563, 6.99399 ], [ 12.8358, 14.4381, 16.5674 ], [ 13.2416, 13.6941, 18.2257 ], [ 11.393, 15.7113, 16.7079 ], [ 3.38252, 10.0426, 18.9617 ], [ 2.97639, 8.79431, 17.8947 ], [ 4.80724, 9.83183, 19.9296 ], [ 11.2499, 0.941655, 21.7571 ], [ 12.561, 0.615271, 20.2697 ], [ 9.49256, 0.361227, 21.5317 ], [ 0.455801, 12.9441, 22.7313 ], [ 1.11417, 11.5758, 21.9717 ], [ 0.330079, 12.724, 24.4363 ], [ 12.2734, 19.7103, 1.4914 ], [ 11.5708, 18.0172, 2.20519 ], [ 13.7186, 19.5817, 2.43602 ], [ 18.0162, 15.074, 11.2443 ], [ 19.1279, 14.1127, 12.4559 ], [ 16.5527, 13.9773, 11.0117 ], [ 17.1282, 17.9012, 16.4495 ], [ 15.4984, 16.8353, 16.2198 ], [ 17.364, 17.3166, 14.7752 ], [ 3.3079, 22.51, 10.1208 ], [ 4.7379, 22.3631, 11.2377 ], [ 4.18012, 21.8239, 8.45542 ], [ 2.5419, 20.2299, 1.42129 ], [ 3.7464, 21.0299, 2.53186 ], [ 2.9383, 18.6773, 2.32437 ], [ 24.5131, 8.15714, 0.140823 ], [ 0.242589, 6.46527, 0.17192 ], [ 22.8585, 7.90035, 0.641742 ], [ 4.06566, 1.95863, 16.9051 ], [ 4.5312, 1.25928, 18.5116 ], [ 2.41062, 2.70303, 16.7865 ], [ 11.926, 6.08924, 6.18032 ], [ 11.4959, 6.12769, 4.42268 ], [ 12.3863, 7.74325, 6.38388 ], [ 5.16649, 5.14789, 5.13643 ], [ 6.37196, 6.40067, 4.78662 ], [ 4.95504, 4.30727, 3.66364 ], [ 20.05, 9.41032, 3.13781 ], [ 18.633, 10.1114, 3.73668 ], [ 19.8345, 7.64964, 3.75193 ], [ 3.27101, 3.59317, 10.3431 ], [ 4.91703, 3.83282, 8.98149 ], [ 2.69329, 1.88123, 10.2459 ], [ 15.4645, 6.99826, 0.096213 ], [ 17.3126, 8.05978, 1.02152 ], [ 16.0901, 5.94031, 23.6884 ], [ 23.4203, 5.4968, 19.4804 ], [ 23.881, 5.96988, 21.2031 ], [ 21.7118, 4.95393, 19.8847 ], [ 14.024, 12.5724, 21.4001 ], [ 12.9689, 11.2559, 21.9404 ], [ 15.5828, 12.1046, 22.2228 ], [ 22.3201, 12.7829, 14.2487 ], [ 22.9467, 13.9475, 15.4277 ], [ 23.2212, 11.3632, 14.6652 ], [ 9.75559, 0.613207, 15.3186 ], [ 8.1675, 1.28888, 15.7119 ], [ 10.8212, 1.66381, 16.2294 ], [ 9.91672, 18.8084, 8.4662 ], [ 9.26972, 17.179, 8.39899 ], [ 9.69856, 19.7438, 10.0068 ], [ 0.222341, 8.76088, 6.67022 ], [ 1.2974, 5.60034, 6.2671 ], [ 24.4011, 9.2472, 5.12563 ], [ 8.99815, 13.6417, 8.03152 ], [ 9.49144, 12.5913, 6.7207 ], [ 6.70775, 13.0469, 9.01888 ], [ 9.81763, 5.75328, 1.45099 ], [ 11.4021, 5.86434, 0.795502 ], [ 9.89907, 4.14926, 2.15078 ], [ 20.3117, 6.78717, 8.88639 ], [ 20.6835, 5.18199, 8.09006 ], [ 21.5176, 7.9936, 9.13208 ], [ 8.37325, 20.7394, 13.3284 ], [ 9.30217, 19.6362, 14.4028 ], [ 9.27628, 22.0068, 14.0259 ], [ 24.7138, 0.17613, 22.3667 ], [ 22.9973, 24.6898, 22.413 ], [ 24.407, 1.11935, 20.9007 ], [ 2.43628, 15.1371, 3.25391 ], [ 2.0242, 15.6173, 5.1417 ], [ 4.10997, 14.8005, 2.93002 ], [ 10.6201, 6.76724, 17.6501 ], [ 11.2322, 5.16668, 18.226 ], [ 12.0412, 7.83208, 16.6448 ], [ 22.0148, 20.9625, 0.944268 ], [ 23.6719, 21.4926, 0.91881 ], [ 21.7106, 20.9709, 2.61793 ], [ 22.5411, 16.0708, 18.4762 ], [ 20.6396, 16.4151, 18.089 ], [ 22.7583, 15.016, 19.7708 ], [ 22.0459, 21.3469, 6.28053 ], [ 21.1545, 20.761, 7.64621 ], [ 23.3343, 20.3276, 6.77111 ], [ 17.1194, 24.1073, 8.31076 ], [ 15.384, -0.550048, 8.67272 ], [ 17.9617, 0.828266, 7.37416 ], [ 15.5489, 7.80474, 14.8156 ], [ 15.0149, 8.62994, 13.4022 ], [ 16.9075, 8.17747, 16.0587 ], [ 0.729592, 17.3156, 8.4587 ], [ 1.36679, 18.7142, 9.26986 ], [ 24.9874, 16.1151, 9.67511 ], [ 15.4627, 19.5995, 6.09389 ], [ 15.7828, 21.2594, 6.51288 ], [ 13.177, 19.4389, 6.80765 ], [ 17.444, 3.55587, 4.76595 ], [ 17.1155, 3.59661, 3.06658 ], [ 15.3821, 4.15, 5.67749 ], [ 20.116, 15.3081, 24.274 ], [ 21.4285, 14.2622, 24.2669 ], [ 20.2863, 17.0078, -0.455252 ], [ 18.7756, 10.1933, 18.7468 ], [ 19.6176, 11.6707, 18.5176 ], [ 20.0133, 9.09381, 19.3592 ], [ 13.6026, 11.8861, 11.3535 ], [ 11.821, 12.7694, 10.5907 ], [ 13.4578, 13.1116, 12.6523 ], [ 8.57029, 8.9305, 22.0955 ], [ 9.37724, 7.80256, 20.8765 ], [ 8.90661, 7.86506, 23.3248 ], [ 14.8399, 2.49637, 16.8366 ], [ 15.6556, 1.66861, 15.4037 ], [ 15.8271, 3.70024, 15.9 ], [ 18.057, 3.32274, 21.1578 ], [ 16.6232, 2.84862, 20.2049 ], [ 18.0129, 1.78143, 22.348 ], [ 20.7716, 4.82432, 13.8044 ], [ 20.3478, 5.46402, 12.0762 ], [ 20.1911, 6.25215, 15.0187 ], [ 11.8985, 11.7714, 3.66146 ], [ 11.0865, 11.9241, 2.12486 ], [ 13.48, 13.013, 3.78349 ], [ 17.8302, 24.283, 0.179482 ], [ 19.0516, 22.9874, 0.44105 ], [ 16.9574, 23.3299, 23.892 ], [ 1.03276, 3.20121, 1.9385 ], [ -0.769325, 2.36708, 3.83277 ], [ 0.251262, 2.2221, 0.746275 ], [ 4.22277, 14.2307, 14.9897 ], [ 4.76208, 13.2465, 13.6368 ], [ 3.50989, 12.7289, 15.7118 ], [ 22.9784, 24.6612, 17.3597 ], [ 21.776, 0.181225, 16.0594 ], [ 24.1276, 23.4329, 16.9856 ], [ 7.53746, 7.25967, 13.0088 ], [ 6.19223, 6.01895, 13.4226 ], [ 8.21234, 8.27638, 14.5488 ], [ 6.51343, 21.9849, 4.87326 ], [ 7.17876, 23.3739, 4.00159 ], [ 8.1312, 21.8434, 5.6941 ], [ 17.6383, 22.7853, 14.1079 ], [ 16.8157, 21.0933, 14.0167 ], [ 18.6394, 22.6825, 12.4688 ], [ 15.2631, 21.3334, 20.7391 ], [ 16.6816, 20.9747, 19.8013 ], [ 14.1124, 19.9173, 21.0971 ], [ 11.5244, 1.782, 9.39363 ], [ 11.4887, 3.52847, 9.22365 ], [ 10.9338, 1.45676, 11.0641 ], [ 16.7211, 14.537, 3.57668 ], [ 17.3583, 14.7288, 1.86833 ], [ 16.3547, 15.9085, 4.61287 ], [ 1.02965, 7.08622, 14.1792 ], [ 24.1473, 6.85195, 13.852 ], [ 2.10094, 5.71586, 12.9565 ], [ 4.67314, 17.1769, 22.1755 ], [ 3.43409, 15.8321, 22.0273 ], [ 3.91283, 17.7081, 23.7432 ], [ 10.4608, 0.37894, 2.8932 ], [ 11.2316, 0.05025, 4.53547 ], [ 11.2283, 23.9237, 1.95573 ], [ 5.49303, 23.7778, 21.6464 ], [ 5.25375, 22.0267, 21.2818 ], [ 3.90377, 24.1658, 22.4087 ], [ 4.72939, 11.3261, 10.4758 ], [ 3.2271, 10.5021, 10.4093 ], [ 6.00061, 9.99203, 10.4522 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
3328104007040343429467864315946721372999118280815903030809325526186358865556030983254709250224378777813006652135099835912339888140434490381352247957054885
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.0370428, 0.0882847, 0.0267374 ], [ 0.0232392, -0.00722901, 0.0279859 ], [ 0.0149044, -0.0751343, -0.0550655 ], [ -0.00787749, 0.0275437, -0.0247493 ], [ -0.0257593, -0.00900541, 0.0198495 ], [ 0.0326323, -0.02239, 0.00731579 ], [ -0.0306326, -0.0346478, -0.0393947 ], [ 0.0447628, 0.0369053, 0.0490193 ], [ -0.00995107, -0.00551539, -0.0092402 ], [ -0.00829426, 0.110293, -0.0201402 ], [ 0.0354228, 0.0349842, 0.0225816 ], [ -0.0410553, -0.157395, -0.0127996 ], [ -0.0174294, 0.029869, -0.00323886 ], [ -0.00718611, 0.00956831, -0.00818352 ], [ 0.023205, -0.0353477, 0.00966438 ], [ -0.0308818, 0.0848116, 0.0243803 ], [ -0.0118677, -0.0699115, -0.0450334 ], [ 0.0416281, -0.0195211, 0.018873 ], [ 0.0346344, 0.00136105, -0.0388441 ], [ -0.0647139, -0.00140872, 0.0519685 ], [ 0.0282998, -0.00033795, -0.0123617 ], [ -0.0288035, 0.0876756, -0.0268435 ], [ 0.0279356, -0.0674593, -0.0291209 ], [ 0.00380841, -0.0153657, 0.0542544 ], [ -0.0639728, -0.0630379, 0.0026976 ], [ 0.00496885, 0.052071, -0.0311969 ], [ 0.0592854, 0.0134033, 0.0289495 ], [ 0.0157783, -0.018012, 0.0326846 ], [ -0.0187748, 0.0159147, -0.0285791 ], [ 0.00879825, 0.00325096, -0.00375875 ], [ -0.0535695, -0.0373241, -0.00934324 ], [ 0.0167291, 0.0191039, 0.04325 ], [ 0.0399083, 0.00395483, -0.0344192 ], [ 0.0346087, -0.0261458, -0.065344 ], [ -0.00413379, 0.00009578, 0.00942853 ], [ -0.0293956, 0.0296547, 0.0494869 ], [ 0.0218123, -0.00777152, 0.0256144 ], [ 0.00361257, 0.0293772, -0.0100459 ], [ -0.0278051, -0.0196085, -0.0120659 ], [ 0.0201258, 0.0118739, -0.020034 ], [ 0.022428, -0.0216246, 0.0107145 ], [ -0.03965, 0.00849754, 0.0127895 ], [ 0.0149008, 0.00543905, -0.0196849 ], [ -0.0145931, 0.00057219, 0.00530764 ], [ 0.00234706, -0.00562444, 0.0148706 ], [ 0.00011949, -0.046102, -0.00074703 ], [ -0.00920895, -0.00309387, -0.00736188 ], [ 0.0170101, 0.0552776, 0.0151796 ], [ -0.004952, 0.0139323, 0.0669224 ], [ 0.0139009, 0.0194877, -0.00187549 ], [ -0.0156902, -0.0369013, -0.0598488 ], [ 0.0495018, -0.0760863, -0.0290531 ], [ -0.0681641, 0.0521774, 0.0359654 ], [ 0.0102358, 0.0216825, 0.00042525 ], [ 0.0659837, 0.0260014, -0.0557424 ], [ -0.0770956, -0.0153752, 0.0550247 ], [ 0.0166499, -0.0131651, 0.00540399 ], [ 0.0564167, 0.0753356, 0.0756182 ], [ -0.079281, -0.049204, -0.0470355 ], [ 0.0252214, -0.026093, -0.0329733 ], [ -0.0167704, 0.00434545, 0.030438 ], [ 0.00910863, 0.00529788, -0.0149961 ], [ 0.00211166, -0.00867591, -0.0134116 ], [ 0.0177233, 0.0106846, 0.0034762 ], [ -0.0238099, -0.0175526, 0.00465095 ], [ 0.00104699, 0.00659063, -0.00915852 ], [ -0.0287034, 0.0179738, -0.0264191 ], [ 0.00526369, 0.0288725, 0.0206239 ], [ 0.0236145, -0.0475612, 0.00420579 ], [ -0.00227321, -0.0222891, -0.0196233 ], [ -0.0331421, 0.00514251, 0.00075186 ], [ 0.0340459, 0.0168152, 0.0134848 ], [ 0.0324754, 0.0582835, -0.0222346 ], [ -0.0145159, -0.0423642, 0.00670287 ], [ -0.00924667, -0.0117629, 0.00886053 ], [ 0.0425098, -0.0819113, 0.0465891 ], [ -0.0186771, 0.0892468, -0.00037873 ], [ -0.0128642, 0.00266553, -0.0448864 ], [ -0.0901578, 0.015925, 0.0902179 ], [ 0.00432342, -0.0278906, -0.036876 ], [ 0.0777578, 0.0100497, -0.0456177 ], [ -0.0470525, 0.0277307, 0.0131932 ], [ 0.0635086, 0.012949, -0.0316236 ], [ -0.0110096, -0.0493508, 0.00983673 ], [ -0.0739315, -0.0480469, 0.00767552 ], [ 0.0174975, 0.0231488, -0.00042764 ], [ 0.0559278, 0.0239791, -0.0117569 ], [ -0.0140112, -0.0472725, -0.0268924 ], [ -0.0148103, -0.0412798, 0.00607064 ], [ 0.0247216, 0.0925618, 0.017325 ], [ 0.0200655, 0.00441535, 0.0129797 ], [ -0.0458211, -0.031672, 0.0246175 ], [ 0.0232571, 0.0264088, -0.0395115 ], [ -0.068962, 0.0314519, 0.055102 ], [ 0.0239461, -0.0186621, -0.0595467 ], [ 0.0477335, -0.0154112, 0.00786658 ], [ 0.0335209, 0.0489456, -0.0296775 ], [ 0.0145451, 0.00258057, -0.00801959 ], [ -0.0383302, -0.0547284, 0.0414748 ], [ -0.0324687, -0.00933912, -0.0698073 ], [ 0.0506605, 0.00823851, -0.0123913 ], [ -0.0213019, -0.00598712, 0.0809296 ], [ -0.0619633, 0.0691227, -0.0943738 ], [ 0.0547809, -0.0122047, 0.0210246 ], [ 0.0051313, -0.0521227, 0.0747383 ], [ -0.0115081, 0.0424139, -0.0295571 ], [ -0.0629813, -0.001159, 0.0366782 ], [ 0.0754331, -0.0400789, -0.00642445 ], [ 0.0614425, 0.0321835, -0.0273145 ], [ -0.0151955, 0.0243292, 0.00227302 ], [ -0.0482513, -0.0501904, 0.0263839 ], [ 0.01597, -0.0632844, 0.0809712 ], [ 0.00469666, 0.0479287, -0.0416997 ], [ -0.0262371, 0.0260369, -0.0360467 ], [ -0.0176846, -0.0363534, -0.0374966 ], [ 0.0189492, 0.0350671, 0.0338537 ], [ -0.00155619, 0.00239593, 0.0058677 ], [ -0.118046, -0.0582681, 0.0137282 ], [ 0.0196157, 0.0465906, 0.0116675 ], [ 0.0912068, 0.00127942, -0.0226665 ], [ -0.0757629, 0.029077, 0.0993496 ], [ -0.0142475, -0.00379258, -0.0533047 ], [ 0.0877639, -0.0200139, -0.0430788 ], [ -0.111918, -0.0220415, -0.00715549 ], [ 0.078558, -0.035838, 0.00111594 ], [ 0.0306122, 0.0586069, 0.00491169 ], [ -0.0437602, -0.0422745, 0.00049647 ], [ 0.0265657, 0.0563184, -0.0141564 ], [ 0.0207418, -0.0203478, 0.0124118 ], [ -0.086276, 0.0440195, -0.0381595 ], [ 0.0621957, -0.0492186, 0.00203294 ], [ 0.0157541, 0.0027901, 0.0368345 ], [ -0.00301813, 0.0399135, -0.0876868 ], [ -0.00612243, 0.0231862, -0.0263468 ], [ 0.00536161, -0.0599362, 0.109093 ], [ 0.0220527, -0.00175263, -0.0339427 ], [ -0.0192232, -0.0688214, 0.00878442 ], [ -0.00690726, 0.0687567, 0.0256656 ], [ 0.0057343, -0.0375821, 0.0468141 ], [ -0.0127964, 0.00414246, -0.0260356 ], [ 0.0145845, 0.0391753, -0.0156105 ], [ -0.019218, 0.0500782, 0.0222689 ], [ -0.00000948, -0.00332722, 0.0200446 ], [ 0.0176799, -0.0474849, -0.0421656 ], [ 0.0680727, 0.0251534, 0.0549372 ], [ -0.0158366, 0.0129164, -0.0361121 ], [ -0.0484039, -0.0418289, -0.0151791 ], [ 0.0267059, 0.0303698, 0.0302638 ], [ 0.0303196, 0.00044227, 0.016159 ], [ -0.061497, -0.0307484, -0.052533 ], [ -0.0534769, -0.00275458, 0.10766 ], [ 0.0755939, 0.0411987, -0.0501478 ], [ -0.0145119, -0.0355433, -0.0516813 ], [ -0.0103618, 0.00069493, 0.0184989 ], [ 0.0252167, -0.00170274, -0.0531494 ], [ -0.0110281, 0.00575581, 0.0362851 ], [ -0.0359464, 0.0485717, 0.0305966 ], [ 0.00540369, -0.00738959, -0.00472893 ], [ 0.0305809, -0.0396829, -0.0257657 ], [ 0.00233128, 0.0186419, 0.0260149 ], [ 0.0275742, 0.0250097, 0.00929439 ], [ -0.0311741, -0.0478938, -0.0417219 ], [ 0.00830706, -0.00755572, 0.0196719 ], [ -0.00973612, 0.0359376, -0.0359134 ], [ -0.00431528, -0.032105, 0.01821 ], [ 0.0144247, -0.03238, -0.0515037 ], [ 0.0112496, 0.0300877, 0.0141699 ], [ -0.025453, 0.0125142, 0.0371246 ], [ -0.0508234, 0.0146099, 0.0396508 ], [ 0.0271766, -0.0262625, -0.0292156 ], [ 0.0272717, 0.0149833, -0.01035 ], [ 0.00511536, -0.0386057, -0.00004553 ], [ -0.00057227, 0.0361515, -0.00936207 ], [ -0.00266995, -0.00312481, 0.009488 ], [ -0.00968956, -0.0587213, -0.0138882 ], [ 0.00246714, 0.0195543, 0.0137247 ], [ 0.00564022, 0.0399997, 0.00545235 ], [ 0.0879474, -0.0397806, -0.0398011 ], [ -0.0282189, -0.0190487, -0.00754704 ], [ -0.055624, 0.0561225, 0.0452899 ], [ -0.0171489, -0.0203372, 0.0139036 ], [ 0.00231832, -0.00610337, -0.0226981 ], [ 0.0108336, 0.0270668, 0.00444712 ], [ -0.00016346, 0.0124837, 0.0388201 ], [ -0.00710541, 0.0126325, -0.00683154 ], [ 0.00936921, -0.0204628, -0.029898 ], [ 0.00174638, 0.00401435, -0.00365913 ], [ 0.00546449, -0.00872498, -0.00354234 ], [ -0.00691572, 0.00651027, 0.00684682 ], [ 0.0829553, 0.029298, 0.00191444 ], [ -0.0657854, -0.0284224, -0.0132839 ], [ -0.00608773, -0.00085653, 0.0106504 ] ]
null
[]
null
null
null
-1,102.9583
null
0.056827
0.163164
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:37:36
650999008025167572445836131911629125187921307098072916672412345451929936190053779546736994759545278639448848749429211898245320943302616287105198078956611
PO_6509990080251675724458361
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
669321073529423246746383430038313450097698529307659059223999615065755976034849861041028262413811989255648682081676226261410286467409584419266210543470793
CO_6693210735294232467463834
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 25.2497, 0, 0 ], [ -0.000001, 25.2497, 0 ], [ -0.000001, -0.000001, 25.2497 ] ]
[ [ 6.91462, 25.2922, 5.73535 ], [ 5.56895, 25.5016, 4.76088 ], [ 6.53053, 24.7697, 7.21558 ], [ 18.9013, 3.67067, 3.53465 ], [ 17.9585, 4.08859, 2.34257 ], [ 19.6991, 2.22428, 2.87749 ], [ 20.3943, 16.2704, 5.40111 ], [ 18.7114, 15.668, 6.2884 ], [ 21.679, 16.4143, 6.79807 ], [ 1.03192, 12.6692, 25.1351 ], [ 0.491541, 11.6158, 23.8108 ], [ 1.94742, 11.5887, 26.5284 ], [ 6.91914, 10.5608, 19.6452 ], [ 8.80172, 10.2419, 19.5147 ], [ 6.81498, 12.4292, 19.9818 ], [ 2.71535, 21.7574, 16.4753 ], [ 3.37209, 21.125, 15.0034 ], [ 4.34504, 21.3879, 17.3359 ], [ 23.3088, 16.2858, 12.6612 ], [ 23.8674, 15.0511, 14.1382 ], [ 21.8546, 15.8503, 12.3697 ], [ 6.34619, 10.1036, 13.7035 ], [ 7.39173, 8.67455, 14.0137 ], [ 5.19053, 9.89787, 15.2175 ], [ 12.7108, 19.07, 4.08583 ], [ 13.5601, 18.6171, 5.31641 ], [ 13.927, 20.4566, 3.6479 ], [ 2.62165, 18.4654, 12.076 ], [ 3.18769, 19.2269, 10.2507 ], [ 1.00837, 18.0017, 12.0763 ], [ 19.0529, 21.9548, 1.73467 ], [ 19.3768, 20.6274, 1.20074 ], [ 17.5549, 22.1904, 1.68371 ], [ 8.21304, 0.969822, 21.1958 ], [ 6.63574, 2.02493, 20.8523 ], [ 7.39886, -0.19047, 22.5425 ], [ 14.2666, 7.9159, 6.47215 ], [ 13.188, 6.6654, 5.6199 ], [ 15.2459, 7.84371, 5.26986 ], [ 8.41046, 21.3022, 18.3377 ], [ 9.23701, 20.8957, 16.9036 ], [ 9.59347, 22.7034, 19.0969 ], [ 5.11721, 4.89038, 18.3827 ], [ 6.20925, 6.39024, 18.1678 ], [ 3.69979, 5.44807, 18.2072 ], [ 10.7853, 20.0621, 9.29824 ], [ 11.0883, 18.4671, 9.73155 ], [ 12.47, 20.9185, 9.81397 ], [ 24.1586, 3.11243, 14.4051 ], [ 24.4871, 4.37564, 15.2718 ], [ 25.4649, 2.37209, 13.7864 ], [ 7.5217, 15.5381, 14.0695 ], [ 5.8439, 16.0749, 14.0434 ], [ 8.03618, 14.6469, 12.8831 ], [ 3.24593, 4.46867, 24.2421 ], [ 4.39975, 5.64682, 23.1522 ], [ 2.22339, 4.22457, 22.969 ], [ 23.5972, 13.1749, 19.8361 ], [ 21.9816, 13.4701, 23.1455 ], [ 24.3026, 14.9011, 19.6297 ], [ 14.0878, 9.40918, 14.3047 ], [ 14.0329, 11.2786, 13.78 ], [ 12.8254, 8.52628, 14.0326 ], [ 0.589019, 6.63474, 8.17443 ], [ 1.21595, 5.2925, 8.63188 ], [ -0.19899, 7.31578, 9.78815 ], [ 12.2828, 8.56248, 20.3737 ], [ 13.1405, 6.82743, 20.3554 ], [ 12.6741, 9.16673, 18.5812 ], [ 22.9046, 25.4758, 1.07141 ], [ 22.7719, 25.0991, -0.762775 ], [ 21.7749, 24.1477, 1.47331 ], [ 11.3827, 3.3722, 5.15948 ], [ 10.055, 2.41635, 4.78136 ], [ 11.9978, 3.53278, 3.59826 ], [ 13.3847, 14.4743, 18.5936 ], [ 11.5849, 13.5287, 17.8111 ], [ 13.952, 12.9919, 18.9978 ], [ 14.1773, 22.4342, 24.7517 ], [ 15.6246, 23.8113, 24.7891 ], [ 12.5317, 22.684, 23.7433 ], [ 12.7612, 13.1594, 6.98941 ], [ 13.1711, 11.2866, 6.91359 ], [ 12.5927, 13.5711, 4.99248 ], [ 19.5045, 6.87091, 19.588 ], [ 18.4889, 5.4499, 19.7703 ], [ 19.3939, 7.31441, 17.7071 ], [ 4.29656, 18.4835, 24.3586 ], [ 5.47545, 18.4028, 23.3333 ], [ 4.51713, 16.9377, 24.5963 ], [ 17.6682, 25.489, 19.9207 ], [ 19.4267, 26.2504, 19.8552 ], [ 18.1729, 24.0313, 18.8914 ], [ 14.317, 10.6221, 1.5937 ], [ 15.622, 10.8615, 0.444634 ], [ 13.0498, 11.7176, 1.44682 ], [ 14.5623, 4.87884, 25.3323 ], [ 14.1763, 4.02346, 23.7745 ], [ 14.8787, 6.17471, 24.5929 ], [ 19.6266, 6.115, 8.65608 ], [ 20.0525, 5.20703, 6.96503 ], [ 17.9149, 6.25677, 8.87033 ], [ 2.73972, 11.348, 9.6327 ], [ 3.92008, 10.8677, 10.6239 ], [ 2.36005, 10.0836, 8.52311 ], [ 8.59499, 1.10477, 14.8403 ], [ 7.34939, 1.16561, 16.5798 ], [ 10.3229, 0.444532, 14.9636 ], [ 1.4701, 25.0533, 4.83422 ], [ 0.860661, 23.7115, 4.31254 ], [ 0.920017, 25.856, 3.28429 ], [ 8.96584, 17.1298, 21.2678 ], [ 10.2974, 16.0487, 20.9947 ], [ 7.4039, 16.9689, 20.1232 ], [ 20.4932, 8.08587, 14.0015 ], [ 18.9859, 8.5152, 13.1105 ], [ 20.8918, 7.11945, 12.6195 ], [ 25.4787, 7.27567, 18.447 ], [ 24.3448, 7.94255, 17.1452 ], [ 24.5229, 8.38745, 20.2975 ], [ 13.3947, 3.12858, 20.645 ], [ 11.8721, 2.8309, 20.7476 ], [ 14.4818, 2.01314, 20.4986 ], [ 24.7639, 21.2167, 22.6149 ], [ 25.8898, 19.6723, 22.5883 ], [ 24.1364, 20.5164, 21.4267 ], [ 15.9158, 23.9908, 5.85259 ], [ 17.7315, 23.2198, 5.83253 ], [ 16.098, 25.9976, 5.74491 ], [ 21.2988, 9.05971, 2.30129 ], [ 21.727, 9.0534, 4.00806 ], [ 22.8901, 8.82978, 1.62188 ], [ 24.7751, 1.50129, 21.1985 ], [ 24.3479, 1.01776, 19.4396 ], [ 25.5382, 0.273361, 22.3384 ], [ 17.6249, 16.7991, 11.0633 ], [ 15.5388, 16.6462, 11.8049 ], [ 17.9258, 19.0511, 10.8879 ], [ 15.8853, 22.5556, 11.0649 ], [ 15.8083, 24.0788, 9.90122 ], [ 17.7365, 23.1003, 11.4747 ], [ 21.5818, 23.3958, 14.0182 ], [ 21.5556, 25.3379, 13.8888 ], [ 22.8315, 22.8789, 13.0145 ], [ 19.7512, 13.5995, 0.802937 ], [ 19.3784, 14.8972, 2.04626 ], [ 20.9753, 12.6618, 1.39428 ], [ 1.12375, 7.98752, 2.84344 ], [ 1.31576, 6.7019, 1.95103 ], [ 0.948369, 7.43008, 4.66074 ], [ 24.5278, 18.0203, 18.506 ], [ 25.7103, 19.0006, 17.0273 ], [ 22.6872, 17.563, 17.9938 ], [ 18.1681, 12.2241, 20.6184 ], [ 18.7095, 11.8551, 22.0327 ], [ 18.0945, 10.7374, 19.9728 ], [ 1.75889, 1.37489, 10.0657 ], [ 2.87278, 0.48036, 10.5045 ], [ 1.36718, 0.905941, 8.17426 ], [ 9.84115, 5.81752, 12.6024 ], [ 8.00346, 5.41538, 12.2536 ], [ 9.48981, 4.45158, 13.884 ], [ 7.6307, 23.4427, 0.082613 ], [ 7.47494, 23.5258, 2.13015 ], [ 6.1479, 20.6353, 0.013115 ], [ 11.7687, 15.066, 0.972172 ], [ 12.3193, 16.7446, 2.25042 ], [ 11.0555, 15.8442, -0.641535 ], [ 0.185048, 14.8967, 5.77442 ], [ 1.78105, 14.4643, 6.70463 ], [ -0.097909, 13.6145, 5.11525 ], [ 23.985, 11.7743, 15.1005 ], [ 24.0089, 12.1777, 16.6275 ], [ 22.5728, 10.7614, 14.9035 ], [ 2.91545, 20.4332, 6.41234 ], [ 3.29153, 18.9782, 5.75174 ], [ 4.40751, 21.7279, 6.66594 ], [ 13.5958, 23.3113, 15.7593 ], [ 13.4947, 24.2331, 14.3551 ], [ 14.6075, 22.1091, 15.237 ], [ 15.4435, 20.0012, 19.6793 ], [ 15.2477, 18.6904, 18.8033 ], [ 14.8567, 20.1745, 21.1691 ], [ 7.91982, 14.3592, 8.24146 ], [ 7.09776, 13.3225, 8.92225 ], [ 9.68842, 13.6993, 7.74389 ], [ 12.8757, 14.2262, 12.3034 ], [ 11.379, 14.3911, 12.3313 ], [ 13.1239, 13.8688, 10.4182 ], [ 7.23126, 23.5897, 10.1841 ], [ 7.63286, 22.0728, 10.7632 ], [ 8.4081, 25.0269, 9.71724 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
438756556448594719159792838458221346140056374810407919705490049182412797008831946356481013467480851946202914571365583312079780479207765855660383927220607
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.117648, 0.0451054, -0.107778 ], [ -0.0822722, 0.0160437, -0.0479525 ], [ -0.0423469, -0.0545605, 0.135789 ], [ 0.108735, -0.0534912, 0.156534 ], [ -0.128297, 0.0676587, -0.150738 ], [ 0.0216024, -0.014973, -0.00315742 ], [ -0.0465746, -0.014668, 0.053333 ], [ 0.0631127, 0.0231072, -0.0216531 ], [ -0.0246169, -0.0073225, -0.0305079 ], [ 0.0365582, -0.00732304, 0.0658381 ], [ 0.00044254, -0.0148656, -0.0152943 ], [ -0.0363294, 0.0263721, -0.0538602 ], [ 0.0391685, 0.0330243, 0.00122925 ], [ -0.0410477, 0.00262176, 0.0109831 ], [ 0.00044878, -0.0429167, -0.00778126 ], [ 0.0241952, -0.00280938, 0.0539371 ], [ -0.00122117, -0.0185329, -0.0712994 ], [ -0.0221162, 0.0172945, 0.014137 ], [ 0.241087, 0.0357414, 0.101569 ], [ -0.0182393, 0.0310075, -0.0569386 ], [ -0.230512, -0.0647925, -0.0493712 ], [ -0.0361192, -0.00967562, 0.0406046 ], [ 0.0174319, -0.00626865, -0.00962161 ], [ 0.0207694, 0.0183003, -0.0346708 ], [ -0.0664537, 0.0927283, -0.174218 ], [ 0.100887, -0.0823402, 0.189922 ], [ -0.0370511, -0.0115777, -0.0154254 ], [ 0.135534, 0.0645586, -0.0596234 ], [ -0.0354255, -0.0347398, 0.0701139 ], [ -0.0971974, -0.0283499, -0.0129429 ], [ 0.189596, 0.282449, 0.142429 ], [ 0.0865366, -0.33248, -0.133197 ], [ -0.273738, 0.0427997, -0.00504558 ], [ -0.0677472, 0.00315741, 0.0154482 ], [ 0.043321, -0.0175517, 0.00158314 ], [ 0.0313602, 0.0218881, -0.0175986 ], [ -0.156063, -0.0213468, 0.1503 ], [ -0.0193786, 0.00767952, 0.0327251 ], [ 0.173695, 0.0188383, -0.176647 ], [ 0.00233434, 0.06762, 0.0772574 ], [ 0.0355055, -0.0200439, -0.0612079 ], [ -0.047064, -0.0449909, -0.0236513 ], [ 0.262553, -0.0686278, 0.0217188 ], [ -0.0137554, -0.024122, 0.00851291 ], [ -0.25032, 0.0921305, -0.0268075 ], [ 0.0476113, 0.106094, -0.00080228 ], [ 0.00852887, -0.0911336, 0.0218155 ], [ -0.0518356, -0.0220918, -0.0173667 ], [ -0.169536, -0.104064, -0.061253 ], [ 0.0489621, 0.164465, 0.118535 ], [ 0.11677, -0.0601757, -0.0562012 ], [ -0.0204143, 0.117706, 0.180083 ], [ -0.0257426, 0.00117377, -0.0196279 ], [ 0.0390537, -0.113559, -0.157788 ], [ 0.111433, 0.0681841, 0.0383354 ], [ -0.0216998, -0.0333198, 0.0476659 ], [ -0.0941007, -0.0354547, -0.0875461 ], [ -0.0143947, 0.0110712, 0.0639659 ], [ 0.0188648, 0.0076043, -0.0466589 ], [ -0.00511117, -0.0185791, 0.0109267 ], [ 0.194837, 0.160815, 0.0440551 ], [ -0.0154835, -0.052534, 0.00809249 ], [ -0.180348, -0.109157, -0.0509552 ], [ -0.117335, 0.22025, -0.0238134 ], [ 0.0989886, -0.211204, 0.066866 ], [ 0.0155364, -0.0132901, -0.0448236 ], [ 0.0298232, -0.021376, -0.0518232 ], [ -0.0242342, 0.0389415, 0.0002171 ], [ -0.00307559, -0.0189378, 0.0415347 ], [ -0.00227535, -0.0020023, -0.0411234 ], [ 0.0130785, 0.0202646, 0.0198351 ], [ -0.0119485, -0.0173787, 0.0235967 ], [ 0.0420987, 0.0410481, 0.0810797 ], [ -0.0859315, -0.05784, -0.0011098 ], [ 0.0469254, 0.0164328, -0.0840657 ], [ -0.151109, 0.0580731, -0.07342 ], [ 0.0741685, 0.0603016, 0.0248565 ], [ 0.0756657, -0.113502, 0.0478745 ], [ 0.0145387, 0.0276282, -0.00810586 ], [ -0.0740339, -0.0367703, -0.0246338 ], [ 0.0522952, 0.0148526, 0.0315885 ], [ -0.0005058, -0.0187163, -0.079935 ], [ -0.00358167, 0.0244749, -0.00096799 ], [ 0.00770203, -0.0139593, 0.0769855 ], [ 0.0130611, 0.0406346, -0.0502129 ], [ -0.0196496, -0.0263345, 0.00244002 ], [ 0.00536902, -0.0153063, 0.0453585 ], [ -0.147847, 0.193875, 0.0967597 ], [ 0.16939, 0.0283463, -0.174788 ], [ -0.00445608, -0.213979, 0.0765043 ], [ 0.071351, 0.00225606, -0.0190981 ], [ -0.0414285, -0.00358662, 0.0125939 ], [ -0.0268841, 0.00138848, 0.00973265 ], [ 0.0491711, -0.0855863, 0.0418319 ], [ 0.0158049, 0.0172671, -0.0202992 ], [ -0.0599194, 0.0665931, -0.0249441 ], [ -0.0486965, -0.224872, 0.111674 ], [ -0.0106236, -0.0274788, 0.00238855 ], [ 0.0600862, 0.255269, -0.103773 ], [ 0.0740458, -0.0267131, -0.0426279 ], [ -0.0250139, 0.0291187, 0.0497386 ], [ -0.0533565, 0.0007631, -0.00770892 ], [ -0.101274, 0.0920315, -0.0697192 ], [ 0.113021, -0.0500344, 0.0990206 ], [ -0.00730144, -0.0417507, -0.0305573 ], [ -0.0450208, 0.0168781, 0.0514123 ], [ 0.0748368, -0.0113973, -0.0703798 ], [ -0.0322859, 0.0013576, 0.0250188 ], [ 0.0703727, 0.190237, 0.0390537 ], [ -0.0774064, -0.214816, -0.0427117 ], [ 0.00460125, 0.0302291, 0.00510124 ], [ -0.0911751, 0.0300053, 0.00464911 ], [ 0.028804, -0.0348769, -0.0283665 ], [ 0.0650164, -0.00212717, 0.0214724 ], [ -0.0244464, 0.0185517, 0.0188032 ], [ -0.0276329, 0.0254622, 0.0184142 ], [ 0.0448014, -0.0488655, -0.0375798 ], [ -0.0534059, 0.0523995, 0.0744161 ], [ 0.0127228, -0.0009343, 0.0138883 ], [ 0.0437927, -0.0510519, -0.0910085 ], [ 0.0792842, 0.227358, 0.00943767 ], [ -0.221869, -0.0647616, 0.0128637 ], [ 0.138029, -0.165708, -0.0289758 ], [ 0.151981, 0.0667521, 0.215695 ], [ 0.00323204, 0.0389011, 0.0332324 ], [ -0.155986, -0.1015, -0.246601 ], [ 0.0591644, 0.0434252, -0.00011192 ], [ -0.0558542, 0.0331594, -0.0009898 ], [ -0.00021306, -0.0735792, -0.0022754 ], [ -0.0384378, 0.00938147, -0.0105802 ], [ -0.00230144, -0.00175764, 0.0339691 ], [ 0.0399108, -0.00970488, -0.0213352 ], [ -0.0107064, 0.0137762, -0.00871768 ], [ 0.0200289, -0.00900082, 0.0362063 ], [ -0.00487559, -0.0063168, -0.0327259 ], [ -0.0749675, 0.0988337, 0.0200674 ], [ 0.0953833, 0.00821105, -0.0300985 ], [ -0.0216902, -0.109753, 0.00980158 ], [ 0.0718377, 0.0697379, -0.0150305 ], [ -0.0212805, -0.0381789, 0.00765307 ], [ -0.0444386, -0.031292, 0.00906487 ], [ -0.0810065, 0.0816972, 0.0437007 ], [ 0.00911639, -0.0540479, 0.00486875 ], [ 0.0686023, -0.0259751, -0.0508441 ], [ -0.0832496, 0.0732111, -0.0666856 ], [ 0.0134493, -0.00262668, -0.00701915 ], [ 0.0826497, -0.0735823, 0.0554418 ], [ -0.0274743, 0.155947, 0.15492 ], [ 0.0322962, -0.167979, -0.116186 ], [ 0.00373993, 0.0101055, -0.0365143 ], [ -0.00457728, 0.0184771, -0.0598945 ], [ -0.0572064, -0.0313118, 0.0568147 ], [ 0.0617981, 0.0231985, 0.00013044 ], [ -0.0774369, 0.165047, -0.132375 ], [ 0.0761156, -0.0338588, 0.209481 ], [ -0.00873812, -0.1323, -0.0742957 ], [ -0.251005, 0.178295, -0.153315 ], [ 0.243764, -0.193695, 0.0929282 ], [ 0.0124274, 0.0101683, 0.0563951 ], [ -0.0690701, -0.0404028, 0.0261507 ], [ 0.0301401, 0.0275864, -0.02527 ], [ 0.0380403, 0.00522454, -0.00054622 ], [ -0.0467003, -0.0813511, 0.080615 ], [ 0.0106014, -0.0004382, -0.0825498 ], [ 0.0248865, 0.0648737, 0.00624615 ], [ 0.00077069, 0.0745354, 0.00934507 ], [ -0.0239802, -0.0497837, -0.0526146 ], [ 0.0184523, -0.0173512, 0.0507033 ], [ 0.120156, 0.300139, 0.184079 ], [ -0.0328059, 0.0149844, -0.007724 ], [ -0.0828998, -0.314002, -0.172267 ], [ 0.0317668, -0.0290215, -0.188767 ], [ 0.0046622, 0.0504282, 0.202612 ], [ -0.0347123, -0.0206901, -0.0135543 ], [ 0.00612533, 0.16083, 0.0743886 ], [ 0.043984, -0.107465, -0.052665 ], [ -0.0458205, -0.0618109, -0.0172566 ], [ -0.0650449, 0.0388995, 0.097772 ], [ -0.00442513, 0.0525806, -0.072633 ], [ 0.0693182, -0.0885057, -0.0230686 ], [ 0.0980992, 0.153445, -0.0587516 ], [ -0.0328636, -0.156857, -0.079476 ], [ -0.0598105, -0.00098966, 0.139663 ], [ 0.224766, 0.223425, -0.156236 ], [ -0.180957, -0.234739, 0.145997 ], [ -0.0462168, 0.0103746, 0.0119519 ], [ 0.302827, -0.0395177, -0.0648902 ], [ -0.299579, 0.0383429, 0.0200839 ], [ 0.0033316, 0.00572424, 0.0373822 ], [ -0.0455477, 0.139272, -0.0441243 ], [ 0.0547678, -0.0761046, 0.0267868 ], [ -0.010929, -0.0590121, 0.0309664 ] ]
null
[]
null
null
null
-1,101.90567
null
0.119942
0.37203
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:18:38
536165950520139112058880088984998344769076626139092461601705389331256733706681316444920865991754005639677418277322519195500139658315914407743147730484764
PO_5361659505201391120588800
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
6730203487096439915975129067410304006677905909781995505579408388213545363705304311355122178249301727582948486128410905925475483139725128171159075039593460
CO_6730203487096439915975129
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.4342, 0, 0 ], [ -0.000001, 24.4342, 0 ], [ -0.000001, -0.000001, 24.4342 ] ]
[ [ 20.8376, 2.05874, -32.4803 ], [ 21.1534, 2.22772, -30.9407 ], [ 19.4024, 0.779325, -32.8852 ], [ 47.4124, 43.678, 10.1185 ], [ 48.5745, 42.1965, 10.1577 ], [ 46.8815, 43.8735, 8.2627 ], [ 13.2119, -0.604669, 18.8285 ], [ 11.5311, -0.939409, 18.1799 ], [ 14.4872, -0.662523, 17.6034 ], [ -3.7371, -8.66825, 0.822556 ], [ -4.79453, -7.18155, 0.146808 ], [ -3.70913, -8.96061, 2.59879 ], [ 6.39713, 32.258, 20.994 ], [ 6.99385, 33.7975, 20.1769 ], [ 7.7225, 30.7475, 20.3478 ], [ -1.12739, 13.0091, 9.52373 ], [ -0.529436, 12.0428, 7.80399 ], [ 0.50954, 13.7001, 10.0941 ], [ 37.4366, 23.5475, 11.7743 ], [ 38.3953, 23.3389, 10.2706 ], [ 36.214, 22.3033, 11.9266 ], [ 0.091348, -25.0155, 13.0745 ], [ -0.176947, -26.1771, 11.8314 ], [ -1.4022, -24.6918, 13.697 ], [ 32.0442, -36.8145, 18.3138 ], [ 33.0399, -36.3424, 16.9775 ], [ 31.7205, -35.4447, 19.31 ], [ 10.1666, -27.2594, -22.1882 ], [ 11.7725, -27.56, -22.8986 ], [ 9.33443, -25.5341, -22.3256 ], [ -12.7056, 4.15466, 5.31178 ], [ -14.1488, 3.48747, 4.2667 ], [ -11.1571, 4.71786, 4.34412 ], [ -11.2111, 34.1714, 50.8789 ], [ -10.6384, 35.2471, 49.6739 ], [ -12.8767, 34.8252, 50.9755 ], [ 15.7272, -29.6154, -20.1297 ], [ 16.6817, -30.4518, -19.242 ], [ 14.2772, -30.5841, -19.9813 ], [ 26.6178, 15.8421, 36.2839 ], [ 28.4638, 15.6264, 36.1674 ], [ 26.3916, 16.3172, 38.1529 ], [ -2.91069, 3.76262, -2.40731 ], [ -1.92612, 5.14788, -2.85443 ], [ -2.15389, 2.05402, -1.64265 ], [ -28.0896, 21.9699, 30.0138 ], [ -29.8863, 22.334, 30.8542 ], [ -27.5805, 23.6185, 30.0749 ], [ -30.9277, 11.4615, 23.2325 ], [ -31.5592, 11.5382, 21.6037 ], [ -30.1858, 13.1592, 23.7131 ], [ -15.5664, 60.815, -20.6124 ], [ -15.4124, 60.4553, -18.5354 ], [ -16.8967, 60.0083, -21.5545 ], [ 66.0508, 23.313, 39.7373 ], [ 64.8305, 23.4317, 38.2777 ], [ 66.8532, 21.849, 39.1329 ], [ 56.551, -22.9301, 2.58775 ], [ 55.0056, -23.2704, 3.41794 ], [ 56.0096, -21.5889, 1.45125 ], [ 31.9348, 16.2045, -14.1255 ], [ 32.9048, 14.5134, -14.6025 ], [ 33.0642, 17.2388, -13.0811 ], [ -10.0515, 7.30708, 62.5635 ], [ -11.2193, 5.72824, 61.6749 ], [ -7.93992, 7.04997, 62.3629 ], [ 5.60042, 2.05586, -3.1653 ], [ 5.46703, 0.306139, -2.1666 ], [ 4.80886, 1.64623, -4.85626 ], [ 42.2904, 6.74129, 24.4461 ], [ 42.0905, 8.62266, 24.0544 ], [ 43.3108, 5.55645, 23.4123 ], [ 0.904235, 58.526, 29.9355 ], [ -0.79192, 57.8508, 29.3283 ], [ 1.93749, 58.3336, 28.4379 ], [ 8.88275, 35.5265, 9.35891 ], [ 7.59633, 34.3463, 10.1377 ], [ 10.2861, 35.0306, 9.96764 ], [ -15.7933, 20.4227, 18.175 ], [ -17.3355, 20.7047, 18.1522 ], [ -15.5283, 20.1297, 19.9302 ], [ 30.066, 33.1518, 50.5463 ], [ 30.7057, 33.2323, 48.6663 ], [ 29.0486, 31.5816, 50.8242 ], [ 14.8225, 34.1395, 19.4987 ], [ 14.7129, 33.6883, 17.5875 ], [ 14.2408, 32.8151, 20.4943 ], [ -0.202106, -25.7398, 22.6201 ], [ -1.98932, -26.469, 23.2944 ], [ 0.913158, -26.82, 23.5913 ], [ 5.13437, 15.5197, -2.35079 ], [ 5.3493, 14.2979, -1.05221 ], [ 3.27714, 15.4975, -2.62954 ], [ 2.85027, 3.59337, 15.4076 ], [ 1.39682, 2.46573, 15.0216 ], [ 2.23132, 4.62629, 16.9925 ], [ -36.9568, 53.9733, -27.9391 ], [ -36.9068, 52.3761, -28.6097 ], [ -35.8909, 53.2996, -26.6448 ], [ 4.80086, 48.9797, -17.4427 ], [ 5.79943, 49.6734, -15.8999 ], [ 5.48381, 47.2443, -17.4915 ], [ -32.5156, 35.5997, 6.01728 ], [ -34.0315, 35.0152, 4.96188 ], [ -31.1093, 34.3724, 5.82494 ], [ 20.3277, 34.6032, 12.8316 ], [ 18.5885, 35.0734, 12.4329 ], [ 21.6233, 35.6034, 11.8105 ], [ -13.2368, -20.3743, 10.854 ], [ -12.9114, -20.1692, 8.9886 ], [ -12.676, -22.1686, 11.2224 ], [ -48.0466, 6.55742, 19.5777 ], [ -48.6864, 7.98482, 18.9992 ], [ -46.596, 6.86604, 20.7744 ], [ -20.661, -15.932, 34.6912 ], [ -20.2234, -17.982, 35.1099 ], [ -21.1703, -15.4242, 32.8925 ], [ 19.2843, 15.4124, 30.7495 ], [ 20.8617, 14.9408, 31.5311 ], [ 18.1948, 14.0813, 31.1489 ], [ -21.8651, -2.69563, 42.5565 ], [ -22.5781, -2.50269, 44.0324 ], [ -22.7613, -1.59628, 41.204 ], [ 44.249, 3.5964, 32.3478 ], [ 43.6562, 4.01343, 34.0882 ], [ 43.384, 2.16354, 31.9924 ], [ -9.30394, -32.6017, -10.1685 ], [ -7.51338, -31.4835, -10.3433 ], [ -9.04664, -34.0069, -11.4058 ], [ 54.7787, -20.6765, -13.27 ], [ 56.6971, -20.6771, -13.4804 ], [ 53.7865, -20.7243, -11.5313 ], [ 15.1351, -0.860185, 6.90104 ], [ 13.9684, 0.378869, 6.25371 ], [ 14.7886, -2.39148, 5.84564 ], [ -36.4616, -6.72916, 46.4926 ], [ -36.4958, -8.11486, 45.1165 ], [ -36.7957, -7.67567, 48.0755 ], [ 2.96308, -13.3946, -9.65663 ], [ 4.4229, -13.2818, -8.67231 ], [ 2.7339, -14.5752, -11.5539 ], [ 19.8635, 19.4258, 13.9644 ], [ 20.78, 19.0313, 12.3909 ], [ 20.9425, 18.4951, 15.2982 ], [ 10.3716, 18.8296, -10.8452 ], [ 12.0733, 18.0261, -10.8435 ], [ 9.52645, 19.182, -8.74661 ], [ 24.2537, 50.6105, 29.5606 ], [ 23.1404, 51.4008, 31.0861 ], [ 25.7374, 49.8668, 30.6846 ], [ -4.17716, 7.54156, 5.08281 ], [ -4.46561, 6.27841, 6.33859 ], [ -4.94057, 6.91007, 3.42749 ], [ 14.4047, -26.7574, 23.763 ], [ 14.2288, -28.4426, 23.2029 ], [ 14.1152, -26.0482, 21.9557 ], [ -4.71317, 20.9131, 49.365 ], [ -6.30498, 21.5373, 48.6128 ], [ -4.96328, 21.1623, 51.4037 ], [ 35.5949, 40.8055, 3.03643 ], [ 34.5937, 42.0821, 2.45925 ], [ 34.7382, 39.0606, 3.27636 ], [ 24.14, 17.5852, -32.4662 ], [ 24.4888, 16.394, -31.261 ], [ 25.1116, 19.0298, -32.0304 ], [ -19.4341, 45.4298, -0.312279 ], [ -18.6823, 43.9705, -0.838738 ], [ -18.5986, 45.6743, 1.0924 ], [ 7.14245, -29.1194, 30.5339 ], [ 7.12465, -30.3652, 31.8672 ], [ 8.44602, -28.8585, 29.6626 ], [ 2.89823, 28.9128, 0.763437 ], [ 3.55409, 27.6839, -0.615411 ], [ 1.6484, 28.0764, 1.80021 ], [ -9.16224, -12.6229, 11.1106 ], [ -10.0226, -13.8531, 12.134 ], [ -8.65023, -12.8958, 9.32036 ], [ -5.54611, 5.22837, 12.5823 ], [ -4.3215, 6.88989, 12.4274 ], [ -4.81555, 4.39242, 13.6383 ], [ 24.5349, -10.1384, -3.24646 ], [ 23.9297, -11.5528, -4.28972 ], [ 23.1997, -9.80704, -2.30084 ], [ 23.22, 11.0056, 41.8704 ], [ 21.262, 11.3846, 41.078 ], [ 24.775, 11.1587, 40.9458 ], [ 14.6222, 27.6638, 49.9024 ], [ 15.8493, 29.1941, 49.3101 ], [ 15.8152, 26.2994, 49.8449 ], [ -12.0281, 14.2554, 18.2884 ], [ -10.8162, 15.1007, 17.193 ], [ -11.3298, 12.5423, 18.7267 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
688187071121868512446451380845736175236509738650477707347578954876604024308343715959591935758677004252806370367155409234921782283687972357873257953499217
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.0563866, -0.0443558, -0.21102 ], [ 0.0311468, 0.0189328, 0.193391 ], [ 0.0276819, 0.029559, 0.019749 ], [ -0.0000094, -0.013424, -0.0555723 ], [ -0.00953224, 0.0214792, 0.00416728 ], [ 0.0121817, -0.00133211, 0.0483639 ], [ -0.0323445, 0.0093688, 0.0347056 ], [ 0.0168887, -0.00309372, -0.00381612 ], [ 0.0163083, -0.00583726, -0.0268074 ], [ -0.0190712, 0.0136061, -0.0545338 ], [ 0.0321035, -0.0277217, 0.042699 ], [ -0.0162977, 0.0133199, 0.00979739 ], [ 0.0535573, -0.0597119, -0.0237901 ], [ 0.00093519, -0.00823203, -0.00763253 ], [ -0.0549943, 0.0688274, 0.033916 ], [ 0.0313173, -0.0357754, -0.073771 ], [ -0.0214946, 0.0289807, 0.0638967 ], [ -0.0139949, 0.00002854, 0.00956891 ], [ 0.0248016, 0.0435195, 0.0164643 ], [ 0.0027175, -0.00820098, -0.0239984 ], [ -0.0274653, -0.0383189, 0.00451417 ], [ 0.110181, 0.0164455, 0.00045939 ], [ -0.00229543, -0.0459424, -0.0446532 ], [ -0.109974, 0.0273325, 0.0492796 ], [ -0.026098, -0.0631751, 0.00178273 ], [ 0.0335791, 0.0172387, -0.0310872 ], [ -0.0105703, 0.0514659, 0.0304519 ], [ -0.0492364, 0.00593294, 0.0217981 ], [ 0.0155691, 0.0242233, -0.0170071 ], [ 0.0340483, -0.0274397, -0.00553 ], [ 0.00684208, 0.00056903, -0.00184187 ], [ 0.0380983, 0.0133049, 0.00997856 ], [ -0.0462453, -0.0205891, 0.00325871 ], [ -0.0112409, -0.0352444, 0.0340017 ], [ 0.0421191, 0.0366954, -0.0473174 ], [ -0.026553, -0.00344078, 0.0191941 ], [ -0.122165, 0.138025, -0.125004 ], [ 0.166327, -0.125383, 0.134564 ], [ -0.0483513, -0.0222568, -0.0121948 ], [ 0.0238957, 0.0150524, 0.0479966 ], [ -0.0115989, 0.00377915, -0.00878923 ], [ -0.00676552, -0.0150221, -0.0477023 ], [ -0.039543, -0.0923217, 0.0369208 ], [ 0.0460474, 0.0114223, -0.00608199 ], [ -0.00603556, 0.0768637, -0.032096 ], [ -0.101233, -0.0368129, 0.0385167 ], [ 0.0547534, -0.0248447, -0.0283355 ], [ 0.0431005, 0.0552563, -0.0108428 ], [ 0.0228993, 0.0361539, 0.0442756 ], [ -0.0160216, 0.00186976, -0.0400224 ], [ -0.00785664, -0.031754, -0.00073838 ], [ 0.0333449, 0.00965146, 0.0760821 ], [ -0.0223768, 0.00288897, -0.0837795 ], [ -0.0140923, -0.0179796, 0.0188565 ], [ -0.0475678, 0.0254898, -0.0287856 ], [ 0.00762641, 0.0129968, 0.028951 ], [ 0.0317096, -0.0361751, 0.00292251 ], [ 0.00062007, 0.0234043, -0.0226976 ], [ -0.0144502, -0.0073226, 0.0257297 ], [ 0.0109934, -0.00667679, 0.00045747 ], [ 0.0264409, -0.0507641, -0.0233553 ], [ -0.0351329, 0.0567459, 0.0201687 ], [ 0.00006663, -0.00493788, 0.00562172 ], [ 0.0252005, -0.0409064, -0.0242668 ], [ 0.0533516, 0.0613019, 0.0266426 ], [ -0.0911969, -0.0166779, 0.00066527 ], [ -0.0242861, -0.0729164, 0.00578018 ], [ 0.00735618, 0.0549642, -0.0399047 ], [ 0.0149946, 0.00848692, 0.0363517 ], [ -0.00447963, -0.00511689, 0.00771769 ], [ 0.0188396, -0.0310639, -0.00576103 ], [ 0.0047453, 0.0280934, -0.00070051 ], [ -0.0313953, -0.0150054, -0.0231577 ], [ 0.0272115, 0.00682501, 0.01972 ], [ 0.00208559, 0.00750448, 0.00564473 ], [ -0.160142, 0.022397, -0.0459463 ], [ 0.0121977, 0.0252592, -0.0203977 ], [ 0.149868, -0.0482563, 0.0599134 ], [ 0.192397, -0.0317356, 0.00466557 ], [ -0.218663, 0.0427682, -0.0178357 ], [ 0.0217883, -0.0125235, 0.0104217 ], [ 0.00805222, 0.00044174, -0.0344614 ], [ -0.0280678, -0.023492, 0.0474087 ], [ 0.0193076, 0.0186242, -0.0214477 ], [ 0.0151766, 0.0326552, -0.080515 ], [ 0.00009074, -0.0040201, 0.0598697 ], [ -0.0182572, -0.0356089, 0.00829536 ], [ -0.0599951, -0.0317147, 0.0281238 ], [ 0.0524153, 0.0192315, -0.0188791 ], [ 0.00240545, 0.00783679, 0.000027 ], [ -0.0165267, 0.00691807, -0.00842602 ], [ 0.00106471, -0.00467229, 0.00808298 ], [ 0.0176074, -0.00472349, 0.00041795 ], [ -0.0383834, 0.00653835, 0.0422324 ], [ 0.0245829, 0.0186492, 0.0007724 ], [ 0.0153737, -0.0200988, -0.0451582 ], [ 0.00582298, 0.0252148, 0.0182624 ], [ -0.0161346, -0.0485619, -0.0531275 ], [ 0.00884848, 0.0189618, 0.037577 ], [ 0.0390002, -0.00000407, 0.0455742 ], [ -0.039305, -0.00813478, -0.0430892 ], [ -0.00785502, 0.00544538, -0.00726454 ], [ -0.0181957, -0.0193227, -0.00536867 ], [ 0.0385569, 0.00935899, 0.0132487 ], [ -0.0163833, 0.0066024, -0.00658589 ], [ 0.0151936, 0.00415402, -0.00807906 ], [ 0.0130103, 0.00987423, -0.00837647 ], [ -0.0298106, -0.011968, 0.00957775 ], [ 0.0134679, -0.0278892, -0.0197452 ], [ -0.00388405, -0.00156922, 0.0213998 ], [ -0.00795104, 0.0249493, -0.00471391 ], [ 0.070008, -0.100399, 0.062702 ], [ -0.0377623, 0.0986839, -0.0376189 ], [ -0.0284973, 0.00062007, -0.0278013 ], [ 0.00507657, -0.0372983, -0.00464074 ], [ -0.00562216, 0.0643322, -0.0343697 ], [ 0.00535547, -0.0296956, 0.0442475 ], [ 0.0291915, 0.0280561, -0.00553552 ], [ -0.00181345, 0.00306199, 0.00639837 ], [ -0.0234629, -0.025522, -0.00191067 ], [ 0.0371957, 0.00953456, -0.155557 ], [ -0.0618442, 0.0231984, 0.107495 ], [ 0.0255456, -0.0296736, 0.0421011 ], [ 0.0226325, 0.0409709, 0.0355012 ], [ 0.0103201, 0.00275123, -0.00628557 ], [ -0.0378695, -0.0536855, -0.0211337 ], [ 0.0768308, 0.0275397, -0.0245519 ], [ -0.0658606, -0.0400187, 0.00708838 ], [ -0.00516087, 0.0150679, 0.0136729 ], [ -0.0155118, 0.00405469, 0.0177692 ], [ -0.0360503, 0.00786417, 0.0285329 ], [ 0.0433146, -0.005482, -0.0341463 ], [ -0.00547302, -0.012952, -0.00680532 ], [ 0.00058437, 0.00634043, -0.00208977 ], [ 0.0107429, 0.0131587, 0.0102397 ], [ -0.0094242, -0.0419409, -0.00345567 ], [ 0.00181052, 0.0256548, 0.0236557 ], [ 0.00550696, 0.0131525, -0.0180206 ], [ -0.0594718, -0.0285513, -0.0713626 ], [ 0.0324857, -0.0128522, 0.00161332 ], [ 0.0370863, 0.0390799, 0.0655109 ], [ 0.0157148, -0.0410303, 0.0307126 ], [ 0.00057436, 0.00701799, 0.00080539 ], [ -0.0194018, 0.026074, -0.031068 ], [ -0.0161396, 0.0106099, 0.0610891 ], [ -0.0208579, 0.00807933, 0.0156766 ], [ 0.0448516, -0.0152556, -0.0741279 ], [ 0.00142284, 0.00462599, 0.101471 ], [ 0.0384984, -0.020352, -0.0608518 ], [ -0.0369696, 0.0210111, -0.0411092 ], [ -0.0145233, 0.017788, -0.0492889 ], [ -0.00070108, -0.0168742, 0.00188505 ], [ 0.015657, 0.0126423, 0.0332585 ], [ 0.010512, 0.0349612, -0.0529276 ], [ -0.00307681, -0.0351938, 0.0010216 ], [ 0.00143761, -0.001156, 0.044631 ], [ -0.0231341, 0.018741, 0.0488394 ], [ 0.0092674, -0.00550571, 0.0132182 ], [ 0.0171294, -0.00657369, -0.0747455 ], [ 0.0398722, -0.0756055, 0.0207811 ], [ -0.0452603, 0.034879, -0.0139143 ], [ 0.00278726, 0.041966, -0.00656915 ], [ -0.0177496, 0.0185995, -0.0460111 ], [ 0.00724341, -0.0389775, 0.0431413 ], [ 0.0111296, 0.0168849, 0.00825387 ], [ -0.0743794, 0.0294065, -0.0793073 ], [ 0.0154866, -0.0561856, -0.0293928 ], [ 0.0548802, 0.0269715, 0.106206 ], [ -0.177653, -0.0146343, 0.100996 ], [ 0.0156301, -0.00415713, -0.0045115 ], [ 0.159301, 0.0192825, -0.09229 ], [ 0.0142655, -0.0334279, -0.0266588 ], [ -0.0213537, 0.0350425, 0.0308555 ], [ 0.00264251, -0.0035347, -0.00259227 ], [ 0.0175188, 0.0341895, -0.0013675 ], [ 0.00095633, -0.0241675, -0.0146595 ], [ -0.0194801, -0.0155024, 0.014909 ], [ -0.0742605, 0.204461, -0.193255 ], [ -0.0411154, -0.0400462, 0.00531964 ], [ 0.123305, -0.152494, 0.19303 ], [ 0.0685511, -0.0273214, -0.0646971 ], [ 0.0094926, 0.00202415, -0.00586448 ], [ -0.0784249, 0.0290544, 0.0699661 ], [ -0.112155, 0.00957178, 0.0210297 ], [ 0.107883, -0.0199713, 0.0162658 ], [ 0.00800966, 0.00671586, -0.0411271 ], [ 0.0378634, 0.0367136, -0.0214574 ], [ -0.0332152, -0.0259354, 0.0231881 ], [ -0.00784433, -0.0073987, 0.00066921 ], [ 0.0112868, -0.0195929, 0.00552594 ], [ -0.00063266, -0.00586807, -0.00410952 ], [ -0.00786027, 0.0280993, -0.00290683 ] ]
null
[]
null
null
null
-1,103.38457
null
0.061039
0.290975
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:10:10
4921642946876309495623933056455934130195179358378185772000261250181869170824812894601165881136499975095598797485520178911733958804269841258412784687602278
PO_4921642946876309495623933
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
6738832469865717134787001032154926647812886588413629161950916743000366816459320882791814865101472967873793633577763572583766420242645145958826146327124792
CO_6738832469865717134787001
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.3154, 0, 0 ], [ -0.000001, 24.3154, 0 ], [ -0.000001, -0.000001, 24.3154 ] ]
[ [ 22.5114, 2.26812, -30.2438 ], [ 23.7071, 2.4234, -28.4858 ], [ 22.4154, 0.492538, -29.7575 ], [ 51.0688, 45.4711, 4.00226 ], [ 52.6244, 44.9105, 4.70526 ], [ 51.1494, 45.1684, 2.06523 ], [ 13.0379, -0.524964, 14.3295 ], [ 15.0377, -0.946983, 13.5455 ], [ 12.2979, -2.01247, 14.4246 ], [ -5.48809, -9.46809, 0.574165 ], [ -5.14365, -9.55408, -1.29819 ], [ -6.1074, -7.86853, 1.27409 ], [ 8.91964, 30.0112, 20.7159 ], [ 9.17912, 30.7875, 22.2316 ], [ 10.168, 30.5434, 19.6617 ], [ -3.18432, 12.1812, 12.3277 ], [ -3.76855, 11.278, 10.8378 ], [ -1.67163, 13.4613, 11.7762 ], [ 46.143, 26.4252, 11.1781 ], [ 47.8237, 26.804, 11.4839 ], [ 46.403, 25.8549, 9.42975 ], [ -1.8427, -28.688, 11.0489 ], [ -0.867344, -30.2602, 10.8479 ], [ -1.44729, -27.7271, 9.24513 ], [ 28.7025, -34.8904, 19.2354 ], [ 30.1147, -35.496, 20.5716 ], [ 28.8842, -32.9574, 19.2728 ], [ 8.95961, -26.2249, -27.802 ], [ 10.8131, -26.4168, -28.1458 ], [ 8.68508, -27.9288, -26.4419 ], [ -11.8625, 2.53717, 5.54454 ], [ -13.8428, 2.18418, 5.1274 ], [ -11.3589, 4.19644, 5.54954 ], [ -11.3011, 31.4846, 49.3847 ], [ -10.9063, 30.353, 48.0005 ], [ -10.6096, 32.9554, 49.4563 ], [ 15.01, -29.889, -15.164 ], [ 15.6258, -31.7312, -15.8591 ], [ 13.0698, -29.6538, -15.2091 ], [ 25.3593, 15.4298, 34.893 ], [ 25.8237, 15.0435, 33.0335 ], [ 26.6826, 15.1317, 35.9121 ], [ 0.590928, 2.55224, -0.598058 ], [ 2.28712, 3.5167, 0.307317 ], [ 0.978672, 1.11208, 0.163033 ], [ -26.2023, 22.6789, 30.9917 ], [ -24.6589, 22.6515, 29.5584 ], [ -27.6497, 22.2362, 29.7864 ], [ -34.4843, 11.8174, 24.1577 ], [ -34.7997, 12.4126, 22.3928 ], [ -32.8331, 12.7346, 24.4318 ], [ -18.3967, 61.9511, -19.3908 ], [ -17.5413, 62.2621, -17.8188 ], [ -17.6463, 60.6802, -20.603 ], [ 66.3327, 20.0201, 37.4289 ], [ 68.2182, 20.378, 36.8101 ], [ 65.3838, 19.2508, 35.8861 ], [ 56.8301, -22.9225, 4.21069 ], [ 55.3536, -22.5661, 5.41471 ], [ 56.5249, -22.9304, 2.45595 ], [ 34.0356, 18.3989, -14.7951 ], [ 33.4616, 16.6172, -15.1218 ], [ 34.1774, 18.505, -12.7562 ], [ -11.1528, 6.71792, 60.8957 ], [ -12.3387, 5.52948, 60.1059 ], [ -9.25156, 6.05629, 60.4377 ], [ 7.1741, 1.54534, -0.582086 ], [ 7.67161, 0.050176, -1.78786 ], [ 7.48237, 3.17536, -1.21144 ], [ 44.5591, 5.22262, 23.9891 ], [ 43.7662, 5.47931, 25.547 ], [ 46.3129, 4.31, 23.9486 ], [ -4.0658, 61.0528, 28.7473 ], [ -4.23101, 62.2037, 27.4429 ], [ -2.50255, 60.5171, 29.1553 ], [ 7.98683, 37.3715, 9.78285 ], [ 7.27468, 37.244, 11.7584 ], [ 9.76296, 36.8356, 10.0737 ], [ -18.6444, 19.9675, 17.6379 ], [ -20.3857, 20.4169, 17.1781 ], [ -17.941, 21.0041, 18.9446 ], [ 32.7232, 33.4625, 49.9132 ], [ 34.1486, 32.2553, 49.8994 ], [ 31.1433, 32.6316, 50.5028 ], [ 11.9362, 35.773, 19.2691 ], [ 12.4606, 36.9812, 17.8152 ], [ 12.4666, 34.3398, 18.4851 ], [ 2.6415, -27.291, 23.2326 ], [ 1.63597, -28.1462, 21.7829 ], [ 4.36887, -28.1446, 23.3562 ], [ 1.19649, 12.2081, 6.10459 ], [ 1.54342, 10.4813, 6.0849 ], [ 2.74492, 12.971, 5.50305 ], [ 2.31525, 3.54955, 15.493 ], [ 0.608618, 3.21166, 16.2664 ], [ 3.0669, 4.70494, 16.7162 ], [ -35.5076, 55.1714, -30.7893 ], [ -35.1661, 54.5471, -32.4325 ], [ -34.6739, 53.8406, -29.3913 ], [ 2.90563, 51.0003, -17.7221 ], [ 3.5969, 50.5237, -16.1007 ], [ 2.80578, 49.1911, -18.9034 ], [ -36.293, 38.9847, 3.58213 ], [ -35.8873, 37.6869, 2.5924 ], [ -37.408, 38.3996, 4.76069 ], [ 22.16, 32.7142, 15.5977 ], [ 23.8741, 31.8192, 15.3543 ], [ 21.7863, 34.1802, 14.3689 ], [ -14.1904, -22.1918, 10.784 ], [ -13.8161, -22.2405, 9.15389 ], [ -13.2335, -23.4592, 11.9037 ], [ -44.2194, 6.68974, 18.8147 ], [ -45.0722, 7.58451, 20.2991 ], [ -42.5591, 5.84429, 19.149 ], [ -21.5562, -16.3527, 36.5226 ], [ -21.3854, -17.915, 37.5454 ], [ -22.2173, -16.919, 34.7939 ], [ 16.2511, 14.5834, 31.3796 ], [ 17.9129, 14.1626, 30.8981 ], [ 15.3242, 14.8458, 29.7121 ], [ -23.7508, -2.2609, 39.6179 ], [ -24.0026, -0.355059, 39.6148 ], [ -24.8933, -3.04263, 38.2903 ], [ 44.3494, 8.25082, 33.1093 ], [ 43.0732, 8.0931, 31.6176 ], [ 43.6882, 7.49782, 34.7062 ], [ -11.7949, -33.8725, -9.51965 ], [ -9.8453, -33.4601, -10.0039 ], [ -12.1326, -35.4887, -10.3268 ], [ 53.3535, -22.7443, -12.8844 ], [ 55.1748, -22.0776, -12.7724 ], [ 52.7026, -22.2674, -11.2115 ], [ 15.4922, -2.16701, 5.51555 ], [ 14.4665, -0.557557, 5.39266 ], [ 15.8325, -3.17403, 7.0358 ], [ -34.7112, -2.01136, 46.1572 ], [ -33.5578, -2.69029, 44.7424 ], [ -34.4725, -2.83257, 47.7549 ], [ 4.26638, -11.6791, -10.6621 ], [ 4.37566, -11.4402, -8.86153 ], [ 3.87715, -13.5333, -10.4814 ], [ 18.1011, 15.4204, 15.345 ], [ 17.9811, 17.2003, 14.4532 ], [ 18.9939, 14.5994, 14.0005 ], [ 10.2087, 19.3767, -9.61429 ], [ 11.1388, 17.8061, -9.53033 ], [ 8.43596, 19.3445, -8.75318 ], [ 24.9673, 55.6115, 31.6939 ], [ 23.076, 55.7813, 32.054 ], [ 25.6688, 54.2519, 30.8886 ], [ -7.61737, 8.32449, 4.6836 ], [ -6.76795, 9.82285, 4.13118 ], [ -8.68968, 7.70574, 3.56141 ], [ 18.2814, -26.9704, 18.9029 ], [ 20.1861, -27.389, 19.3957 ], [ 18.1223, -27.2548, 17.0192 ], [ -0.971832, 19.7195, 43.7951 ], [ -1.15917, 17.8663, 44.0386 ], [ -0.073913, 20.3886, 42.1662 ], [ 39.1995, 43.2239, 1.51643 ], [ 39.7638, 44.5556, 2.45122 ], [ 37.5315, 42.7545, 2.24051 ], [ 21.1153, 14.5623, -28.6979 ], [ 21.647, 12.9303, -28.8156 ], [ 20.193, 14.9377, -30.5223 ], [ -16.6456, 43.1578, -0.207695 ], [ -16.2039, 41.508, -0.811158 ], [ -16.4023, 43.2814, 1.71413 ], [ 7.96153, -27.9717, 29.327 ], [ 8.41244, -28.6542, 31.0407 ], [ 8.59241, -26.1195, 29.3543 ], [ 3.9289, 30.5671, 2.0685 ], [ 3.1888, 30.2938, 3.73767 ], [ 3.08719, 32, 0.676405 ], [ -11.3267, -12.6013, 10.2648 ], [ -11.0237, -14.3826, 10.3139 ], [ -9.91924, -11.9255, 8.96051 ], [ -5.50742, 5.62914, 13.3086 ], [ -4.48655, 6.51796, 14.3228 ], [ -4.4649, 4.34217, 12.6516 ], [ 26.7245, -14.9625, -1.44066 ], [ 28.1887, -13.425, -1.74798 ], [ 24.7998, -14.5889, -1.73625 ], [ 22.0426, 9.50252, 45.0892 ], [ 20.676, 8.13845, 45.6947 ], [ 21.803, 9.23347, 43.1382 ], [ 14.6423, 27.8346, 46.3005 ], [ 16.4185, 27.1665, 45.7832 ], [ 13.6979, 26.4081, 46.5984 ], [ -16.0365, 13.5597, 22.216 ], [ -14.6724, 12.7931, 20.9736 ], [ -16.1189, 12.4045, 23.5959 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6676555422125163826525854561465664561838839334321245204112180736148759045132114557672883168881773988409656708272456528124755342638153697945512092198910496
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.0573312, -0.0163468, 0.0933014 ], [ -0.0394836, 0.0186032, -0.0637998 ], [ -0.0178987, 0.00057166, -0.0235944 ], [ -0.0158591, 0.00551161, -0.0422882 ], [ 0.0163349, -0.00269577, 0.00456819 ], [ -0.00555397, 0.0115008, 0.0383335 ], [ 0.1414, 0.0906993, -0.04909 ], [ -0.0946799, 0.0134922, 0.0378323 ], [ -0.0491732, -0.106598, 0.00991618 ], [ -0.00806893, 0.00171886, -0.0139726 ], [ 0.00181599, 0.0179913, 0.0271781 ], [ -0.00063483, -0.00870872, -0.0286984 ], [ -0.0530428, -0.0467009, -0.00011449 ], [ 0.00531893, 0.0321406, 0.0461015 ], [ 0.0527691, 0.0169902, -0.0474015 ], [ 0.0432105, 0.0455472, -0.0148627 ], [ 0.0083914, 0.00381387, -0.00308055 ], [ -0.0447949, -0.0497144, 0.0101943 ], [ -0.0144965, -0.0197408, -0.0339459 ], [ 0.0400988, 0.01463, 0.0205908 ], [ -0.0183936, -0.00073692, 0.0111444 ], [ 0.0256808, 0.0199595, -0.0567744 ], [ -0.00584315, 0.00582284, 0.00560778 ], [ -0.0218227, -0.0237692, 0.0563019 ], [ 0.0304397, 0.0295409, 0.0333166 ], [ -0.0316766, 0.033063, -0.0457219 ], [ -0.0020552, -0.053014, -0.00045296 ], [ 0.0024348, -0.0766787, 0.0356443 ], [ -0.0225085, 0.0118935, 0.0108667 ], [ 0.00809814, 0.0605591, -0.0384845 ], [ -0.0341543, -0.0609513, 0.00552624 ], [ 0.047572, 0.0195898, -0.00342969 ], [ 0.00549811, 0.042647, -0.00405348 ], [ -0.0798111, -0.14584, 0.018972 ], [ 0.0169904, 0.00950605, 0.00370244 ], [ 0.061865, 0.129921, -0.0216367 ], [ -0.0145474, -0.0321719, -0.00667727 ], [ -0.0256207, 0.0496127, 0.0127537 ], [ 0.04172, -0.0190465, 0.00073541 ], [ -0.0692044, 0.0172885, -0.0995244 ], [ -0.0129332, -0.00032263, 0.0589944 ], [ 0.0682486, -0.0240448, 0.0457873 ], [ 0.0539407, 0.123692, 0.00058517 ], [ -0.0620135, -0.0138265, -0.0408356 ], [ 0.00940186, -0.101858, 0.0333346 ], [ 0.0203201, -0.00779023, -0.0958987 ], [ -0.0479125, -0.00893879, 0.0625787 ], [ 0.0283373, 0.0114953, 0.0395476 ], [ 0.0413, 0.0439437, -0.0255727 ], [ -0.0076182, -0.0207588, 0.0235128 ], [ -0.0226698, -0.016013, 0.00392823 ], [ 0.0008821, -0.0105014, -0.0467008 ], [ 0.0106301, -0.0189901, 0.00388386 ], [ -0.00405977, 0.0282827, 0.0428086 ], [ 0.0411803, -0.00573727, -0.029188 ], [ -0.0566695, -0.0164861, 0.00827384 ], [ 0.0107453, 0.0250407, 0.0203028 ], [ -0.0257258, -0.00099767, 0.0967707 ], [ 0.0276902, -0.00298648, -0.0461411 ], [ -0.0234191, 0.00635262, -0.0512614 ], [ -0.00168407, -0.0266222, 0.0490615 ], [ 0.00881723, 0.0262559, 0.0128507 ], [ -0.0113118, 0.00660501, -0.0566185 ], [ 0.0679928, -0.0266836, -0.0283749 ], [ 0.0124503, 0.00110701, 0.00808892 ], [ -0.077057, 0.0214972, 0.0230716 ], [ -0.00908605, -0.0466282, 0.0130813 ], [ 0.00526135, 0.043546, 0.0121827 ], [ 0.00622835, 0.00575271, -0.0208252 ], [ 0.0473682, -0.0193266, -0.0475128 ], [ 0.00315337, -0.00410492, 0.0267025 ], [ -0.0505028, 0.0226943, 0.0197532 ], [ -0.0836604, -0.0182752, 0.0389006 ], [ 0.0124638, 0.0223031, -0.0448057 ], [ 0.0745214, -0.0104204, 0.0123604 ], [ 0.00034442, -0.00368827, 0.0844165 ], [ 0.00785219, 0.00545636, -0.079264 ], [ -0.0120684, 0.00245305, -0.0123705 ], [ -0.0229996, -0.0213459, -0.0167928 ], [ 0.0262549, 0.00481346, 0.00551333 ], [ 0.00320343, 0.0151323, 0.00330433 ], [ -0.020018, -0.00224465, 0.00643946 ], [ -0.00697576, 0.0115047, 0.00587178 ], [ 0.0222854, -0.00462483, -0.0068926 ], [ 0.00315701, 0.101694, -0.0236622 ], [ -0.0182088, -0.0124326, 0.0397251 ], [ 0.016664, -0.0788122, -0.0175532 ], [ 0.0184737, -0.0405072, -0.0262637 ], [ 0.0211313, 0.0189352, 0.0372099 ], [ -0.0395453, 0.0172431, -0.0118066 ], [ -0.0162086, 0.0360169, -0.00479767 ], [ 0.00434338, -0.0355897, 0.00916842 ], [ 0.00524344, -0.00299242, -0.00459186 ], [ -0.0356883, -0.00347753, 0.00420727 ], [ 0.0246566, 0.00219555, -0.00792069 ], [ 0.0078815, 0.0042733, 0.0119883 ], [ 0.0281811, -0.0382152, 0.07049 ], [ 0.00213603, -0.00555861, -0.0164651 ], [ -0.0308851, 0.0458617, -0.0530603 ], [ 0.00156182, -0.0780594, -0.0706246 ], [ -0.00090886, -0.00400428, 0.0155087 ], [ 0.00474426, 0.0762034, 0.0551251 ], [ 0.0128807, 0.0908926, 0.0316778 ], [ 0.0194826, -0.0727064, -0.0671535 ], [ -0.0372015, -0.0167353, 0.03737 ], [ 0.0294215, -0.00118378, -0.00346286 ], [ -0.0482506, 0.0393, -0.00463134 ], [ 0.0255726, -0.0233206, 0.0145655 ], [ -0.0165383, -0.00696617, 0.122973 ], [ 0.0342348, -0.01329, -0.0923949 ], [ -0.0106721, 0.0271054, -0.0272441 ], [ -0.0099075, 0.00224999, 0.00920919 ], [ 0.0286642, -0.0261473, -0.0274304 ], [ -0.0270284, 0.0249742, 0.0153712 ], [ -0.0102296, -0.0378538, -0.0139714 ], [ -0.00318807, 0.0182891, -0.0198006 ], [ 0.0136991, 0.0152154, 0.0343364 ], [ -0.0396649, 0.00568281, -0.0274171 ], [ 0.0320402, -0.0130896, -0.00547839 ], [ 0.00706082, -0.00476771, 0.0315817 ], [ -0.0218676, 0.0256414, -0.0118973 ], [ 0.00569211, -0.0525771, -0.00290078 ], [ 0.0221123, 0.0203704, 0.0111705 ], [ -0.027939, -0.00466271, -0.02465 ], [ 0.0269042, -0.00116131, 0.0470678 ], [ 0.00127657, -0.00127891, -0.0219442 ], [ 0.0685207, 0.00415409, -0.0101831 ], [ -0.0655502, -0.0224531, 0.0232524 ], [ 0.0056348, 0.0130948, -0.00774314 ], [ 0.0450047, 0.0217023, 0.0140293 ], [ -0.0373621, -0.0228462, -0.00983485 ], [ -0.00375899, -0.00490903, -0.0134595 ], [ 0.00212652, 0.0235727, -0.0325928 ], [ 0.0201866, -0.0305636, 0.026273 ], [ -0.0223169, 0.0180473, 0.00053239 ], [ 0.0136659, 0.00145499, -0.0484006 ], [ -0.0150744, 0.0150401, 0.0490885 ], [ 0.00809634, -0.0157349, -0.00649814 ], [ 0.00278834, -0.0369697, 0.0253428 ], [ 0.00511304, 0.0215484, 0.0106645 ], [ 0.00036104, 0.0229369, -0.0326823 ], [ -0.00660114, 0.0458933, -0.0247059 ], [ 0.0015394, -0.0227542, 0.0313451 ], [ 0.00718362, -0.0217929, -0.00259956 ], [ -0.0412263, 0.00747311, 0.00204417 ], [ -0.0108876, -0.00858375, 0.0134669 ], [ 0.047191, -0.00407267, -0.0169979 ], [ -0.0391196, 0.0696169, 0.038033 ], [ 0.0330206, -0.0152953, -0.0121674 ], [ -0.00121798, -0.0557043, -0.0155577 ], [ 0.0649605, 0.0310603, 0.0798877 ], [ 0.00340828, 0.00665813, -0.00851212 ], [ -0.0620343, -0.0366875, -0.0692062 ], [ 0.0526942, -0.0138195, -0.0244393 ], [ -0.0612793, 0.00268387, -0.0211323 ], [ 0.00769433, 0.00371105, 0.0413731 ], [ 0.0197284, 0.00334464, -0.00950079 ], [ 0.0028955, 0.0207796, -0.0152474 ], [ -0.0260159, -0.0221551, 0.028409 ], [ -0.0434766, -0.0564963, -0.0328906 ], [ 0.0177109, 0.0501921, 0.0494202 ], [ 0.0314566, 0.00482891, -0.00865106 ], [ -0.054293, 0.0854779, -0.0645369 ], [ 0.0196829, -0.0608774, 0.00176508 ], [ 0.0248021, -0.0117691, 0.0640669 ], [ -0.00051691, 0.0105349, 0.0384615 ], [ 0.0008421, -0.0138493, 0.00285953 ], [ -0.00110544, -0.00020125, -0.038653 ], [ 0.0177894, 0.0265779, 0.0252121 ], [ -0.00341483, 0.00860403, -0.0238723 ], [ -0.0194808, -0.0460758, -0.00622038 ], [ -0.0143498, 0.021051, -0.0297903 ], [ 0.00228499, 0.0142721, -0.0246995 ], [ 0.00969913, -0.0327875, 0.0430017 ], [ 0.0520151, 0.0303586, -0.0503568 ], [ -0.00295816, -0.0137347, 0.00836745 ], [ -0.0489466, -0.0167859, 0.0451122 ], [ -0.0772144, -0.0283802, -0.0560105 ], [ 0.0518029, 0.049321, 0.0605271 ], [ 0.010531, -0.0237367, -0.0119737 ], [ 0.0358256, 0.0534524, -0.00400075 ], [ -0.0856217, -0.0603504, 0.010435 ], [ 0.0441417, 0.00291339, -0.0088319 ], [ -0.0628407, -0.0583656, -0.0287055 ], [ 0.051502, 0.0455548, -0.00666412 ], [ 0.0200813, 0.00370173, 0.0392783 ], [ 0.0829078, 0.0256598, -0.0345787 ], [ -0.0532375, 0.0209291, 0.021622 ], [ -0.0270543, -0.0501114, 0.00439363 ], [ 0.0319405, -0.00968903, -0.0332544 ], [ -0.0332963, 0.013497, 0.0323627 ], [ 0.00907226, -0.0129079, 0.0103704 ] ]
null
[]
null
null
null
-1,103.45065
null
0.054573
0.175015
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:26:45
566617695734138438874169130345122588064712117808927791719579160142117742811231105216973793465149155825144314741983930798487093574302321374762739340019383
PO_5666176957341384388741691
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
6779750849479347760025176251886835513924268876026236124602398153845318649354630200157244012773341202193918046708630652688911728688576397965031319251734390
CO_6779750849479347760025176
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.68619, 0, 0 ], [ -0.000001, 24.68619, 0 ], [ -0.000001, -0.000001, 24.68619 ] ]
[ [ 24.5156, -3.68602, -33.1276 ], [ 22.609, -3.53406, -33.9248 ], [ 24.3365, -5.44911, -32.2726 ], [ 50.2294, 48.4337, -3.87883 ], [ 51.4118, 49.6977, -4.74332 ], [ 49.6744, 47.261, -5.0699 ], [ 12.6737, 1.85073, 16.8702 ], [ 13.44, 3.08887, 18.0198 ], [ 12.5603, 0.20164, 17.9302 ], [ -5.38869, -9.19639, -2.77809 ], [ -3.93585, -10.3078, -2.90816 ], [ -5.17684, -7.93515, -1.48237 ], [ 6.02298, 31.3726, 19.1477 ], [ 6.8971, 32.3595, 20.316 ], [ 6.79007, 31.3981, 17.4837 ], [ -4.76567, 10.361, 7.21988 ], [ -5.95973, 11.419, 8.54772 ], [ -5.60795, 10.2698, 5.54489 ], [ 45.3768, 29.284, 13.896 ], [ 47.1817, 29.3364, 13.8051 ], [ 44.4371, 27.5743, 13.8302 ], [ 0.263819, -31.6356, 7.75433 ], [ 2.04106, -30.7956, 8.51051 ], [ -0.834791, -30.3551, 7.01721 ], [ 30.985, -35.2421, 19.4649 ], [ 30.1395, -35.3445, 17.7856 ], [ 31.1164, -37.0349, 20.2054 ], [ 10.0279, -28.4702, -24.8472 ], [ 11.8032, -28.381, -24.8512 ], [ 9.19569, -29.1736, -23.0886 ], [ -11.454, 0.944291, 7.85109 ], [ -11.5527, 2.5277, 6.58457 ], [ -13.2626, 1.06347, 8.3493 ], [ -11.3567, 29.7599, 53.1446 ], [ -13.0316, 30.3915, 52.8668 ], [ -10.8653, 28.7822, 51.6413 ], [ 11.5994, -34.0483, -16.0831 ], [ 12.55, -34.3206, -17.7253 ], [ 10.8637, -35.7474, -15.7261 ], [ 28.7448, 14.6472, 39.3298 ], [ 27.081, 14.7391, 40.0466 ], [ 28.5371, 13.2288, 37.9895 ], [ -0.784008, 0.664722, 4.76514 ], [ -0.271304, -0.679306, 3.25751 ], [ 1.08754, 0.945172, 5.48079 ], [ -32.1907, 22.1543, 31.8472 ], [ -33.6519, 23.0778, 31.7557 ], [ -32.4366, 20.6498, 30.9458 ], [ -33.3358, 12.4809, 24.3418 ], [ -34.3124, 11.8837, 22.5677 ], [ -32.2974, 13.7163, 23.7019 ], [ -21.482, 66.883, -22.2545 ], [ -22.5651, 67.0929, -20.661 ], [ -22.0713, 64.9177, -22.9536 ], [ 68.554, 20.1821, 38.8373 ], [ 68.0658, 21.836, 38.3598 ], [ 67.1776, 19.296, 39.5396 ], [ 56.6562, -20.0546, 3.10118 ], [ 56.0557, -21.0935, 4.2542 ], [ 56.9183, -21.2787, 1.77923 ], [ 28.8904, 19.393, -12.3097 ], [ 30.4356, 18.8506, -13.6104 ], [ 28.9615, 18.1401, -11.1927 ], [ -15.2862, 5.38446, 64.0139 ], [ -14.205, 6.49267, 63.1228 ], [ -13.9325, 4.26447, 64.7639 ], [ 8.33366, 1.08413, -1.57694 ], [ 9.70885, 1.94612, -2.24003 ], [ 8.86444, -0.400134, -0.601126 ], [ 45.276, 4.53035, 26.3409 ], [ 44.6141, 6.17724, 27.0737 ], [ 46.4896, 3.79544, 27.4994 ], [ -0.232436, 61.4101, 31.6794 ], [ -1.75259, 60.6663, 31.5961 ], [ -0.450116, 63.0322, 32.131 ], [ 12.6305, 33.5821, 11.3616 ], [ 11.4658, 33.3692, 9.89037 ], [ 14.2219, 32.613, 10.7291 ], [ -16.6831, 18.8864, 20.109 ], [ -17.6357, 17.3071, 20.0549 ], [ -16.9603, 19.5035, 21.8479 ], [ 31.8394, 34.9248, 52.2961 ], [ 31.7624, 33.0561, 52.4545 ], [ 30.0745, 35.5725, 52.0466 ], [ 13.7983, 34.9389, 20.7809 ], [ 14.3198, 35.1146, 19.1261 ], [ 14.1346, 33.1962, 21.3428 ], [ 6.59252, -26.9452, 16.5652 ], [ 5.71157, -27.5329, 15.0656 ], [ 6.86761, -28.2399, 18.0343 ], [ -0.426447, 22.0105, 0.86265 ], [ 1.23668, 21.2743, 1.44396 ], [ -0.096421, 22.9558, -0.869675 ], [ 1.32788, 3.48311, 14.124 ], [ 1.23528, 1.55604, 13.2852 ], [ 2.53394, 2.81055, 15.6632 ], [ -34.4305, 54.6415, -28.538 ], [ -32.7121, 55.1941, -29.6758 ], [ -34.1941, 53.95, -26.9354 ], [ 4.26492, 51.942, -17.1004 ], [ 3.99072, 53.2275, -15.89 ], [ 3.10696, 50.7358, -16.5283 ], [ -36.1711, 39.8799, 3.01704 ], [ -35.2254, 38.7941, 1.90031 ], [ -37.8939, 40.2018, 2.39559 ], [ 16.2494, 35.5451, 16.2156 ], [ 15.3232, 34.7683, 14.8262 ], [ 17.8191, 34.6815, 16.2381 ], [ -16.3135, -13.9895, 8.19771 ], [ -16.6076, -14.4193, 6.15506 ], [ -18.0952, -14.1554, 9.10099 ], [ -45.4401, 1.60471, 18.0519 ], [ -43.8937, 0.452877, 17.9581 ], [ -44.8347, 3.2804, 18.8874 ], [ -21.3513, -13.7713, 35.572 ], [ -21.1652, -15.4587, 35.8597 ], [ -22.7238, -13.1571, 34.7425 ], [ 17.0914, 17.6502, 30.0794 ], [ 17.3335, 16.3581, 31.5444 ], [ 15.6031, 16.9247, 29.0722 ], [ -23.6721, -0.583327, 35.8208 ], [ -22.9292, -1.89558, 36.5324 ], [ -25.4057, -1.21272, 35.1228 ], [ 41.8797, 6.15076, 34.0748 ], [ 43.1424, 5.65794, 35.6031 ], [ 42.627, 6.44522, 32.4247 ], [ -9.54223, -32.0568, -8.70564 ], [ -8.75815, -33.6824, -8.67695 ], [ -11.1578, -32.182, -9.41431 ], [ 54.0653, -18.8743, -12.7439 ], [ 55.9772, -19.2442, -12.4459 ], [ 52.7016, -19.4512, -11.5619 ], [ 8.51114, 0.808836, 9.78162 ], [ 8.54418, 2.12368, 11.1762 ], [ 6.8386, 1.22571, 8.92114 ], [ -34.0078, -2.6866, 48.3074 ], [ -34.7906, -3.6547, 46.5852 ], [ -32.7787, -3.99987, 49.0312 ], [ 10.3644, -8.21024, -10.8269 ], [ 8.93063, -8.94575, -9.77351 ], [ 10.4356, -8.79529, -12.561 ], [ 21.6577, 16.5607, 11.9724 ], [ 20.758, 17.9494, 12.4701 ], [ 23.1059, 17.2191, 10.5095 ], [ 12.6169, 21.1092, -5.81724 ], [ 10.8299, 20.6017, -5.14295 ], [ 13.0555, 19.3356, -6.44821 ], [ 22.1546, 46.8409, 32.5451 ], [ 20.2913, 47.309, 32.2203 ], [ 22.7294, 47.8189, 31.1407 ], [ -7.34899, 8.76866, 3.00643 ], [ -7.70482, 9.7975, 1.62792 ], [ -9.00245, 8.22753, 3.58887 ], [ 17.1691, -23.5829, 12.6141 ], [ 16.349, -23.6751, 11.1576 ], [ 15.6336, -22.8995, 13.9149 ], [ -0.761595, 15.574, 41.2862 ], [ -1.04015, 14.4074, 42.5508 ], [ -1.75208, 15.0136, 39.9983 ], [ 44.1074, 43.8319, 0.788269 ], [ 45.3864, 45.0709, 0.763116 ], [ 43.8357, 43.3132, 2.58552 ], [ 22.4302, 11.6576, -28.9078 ], [ 23.8457, 10.9369, -27.9398 ], [ 21.7726, 10.5179, -29.9541 ], [ -16.861, 43.0029, 3.75789 ], [ -18.7331, 42.4915, 2.89698 ], [ -17.276, 43.5984, 5.48242 ], [ 8.55157, -29.8014, 34.185 ], [ 10.1777, -30.8035, 34.0446 ], [ 9.38054, -28.3869, 34.7143 ], [ 2.49168, 36.8525, 2.13326 ], [ 1.1872, 36.4567, 3.94382 ], [ 1.39183, 36.3374, 0.923316 ], [ -7.31095, -10.0836, 9.8379 ], [ -8.56821, -9.11677, 10.6326 ], [ -5.51259, -8.8368, 10.9225 ], [ -5.25631, 6.4661, 18.7022 ], [ -3.26947, 5.98603, 19.6037 ], [ -4.76646, 6.20079, 16.6893 ], [ 26.3729, -15.9851, -2.76139 ], [ 25.2528, -17.5391, -2.31041 ], [ 27.5142, -16.9359, -3.75619 ], [ 23.5775, 4.43671, 46.5917 ], [ 22.7791, 4.49, 48.6181 ], [ 23.8456, 2.83075, 46.3303 ], [ 15.9654, 26.6858, 49.8663 ], [ 17.7913, 26.8724, 50.3244 ], [ 15.3583, 24.8017, 49.8255 ], [ -16.2039, 9.65036, 22.5423 ], [ -14.2861, 10.2319, 21.7869 ], [ -16.3059, 9.72368, 24.7359 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1587028542344447939761566030126147482148306432363858879179174337525866923537395435642745272599351771385829419866100816007166805911315420030412113389207188
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.0832007, -0.0416604, -0.0031435 ], [ 0.0744332, -0.00900014, 0.034459 ], [ 0.00572381, 0.0465221, -0.0320587 ], [ 0.0132503, 0.0407549, 0.0381374 ], [ -0.0132904, -0.0282543, 0.00372445 ], [ -0.00837566, -0.0174178, -0.0337738 ], [ 0.0109912, -0.0273634, 0.0327101 ], [ -0.0031665, -0.0116886, 0.00149923 ], [ 0.00251338, 0.0408177, -0.0353816 ], [ -0.00178742, -0.00474182, -0.00738487 ], [ -0.00693678, 0.00542854, 0.00126446 ], [ 0.00869287, 0.00316633, 0.00100106 ], [ -0.0351166, -0.0346639, -0.0376221 ], [ 0.0308573, 0.0231852, 0.0268067 ], [ 0.00423591, 0.00300359, 0.0110471 ], [ -0.0462189, 0.0354441, 0.0339639 ], [ 0.0417533, -0.036364, -0.0579031 ], [ -0.00192376, 0.00262588, 0.0227683 ], [ -0.0480408, -0.0063207, 0.00241433 ], [ 0.0120982, -0.0222487, 0.00076658 ], [ 0.0337957, 0.0364951, -0.00652202 ], [ 0.0731745, 0.0171536, 0.0281286 ], [ -0.0818287, -0.0283392, -0.0260585 ], [ 0.00405679, 0.0117213, 0.0135326 ], [ -0.010212, -0.0458677, -0.00150239 ], [ 0.0105824, -0.00412373, 0.0190969 ], [ -0.00105478, 0.0487398, -0.0168224 ], [ -0.0660964, -0.0123081, 0.0488974 ], [ 0.0247492, -0.00133834, 0.010863 ], [ 0.0360075, 0.0132025, -0.0471177 ], [ -0.0262448, 0.068227, -0.0453804 ], [ 0.0192705, -0.0544578, 0.0380957 ], [ 0.0163014, -0.0154853, 0.00530352 ], [ -0.00124862, 0.00168906, -0.00304365 ], [ -0.00347697, -0.00431526, -0.0013094 ], [ 0.00408225, 0.00036336, 0.0104947 ], [ 0.0161669, -0.0325212, -0.0256052 ], [ -0.0234155, 0.00786348, 0.0336884 ], [ 0.00589016, 0.022183, -0.0113023 ], [ 0.00201232, -0.0413754, -0.0324475 ], [ -0.0109954, 0.00726978, 0.0050925 ], [ 0.0107386, 0.0309384, 0.030506 ], [ 0.101527, -0.0262349, -0.0308055 ], [ -0.0303195, 0.0417368, 0.0304168 ], [ -0.0734793, -0.00005958, -0.0257974 ], [ 0.0525178, 0.00923293, 0.0206618 ], [ -0.0474023, 0.0368979, 0.00000116 ], [ -0.0039124, -0.0344332, -0.0132157 ], [ -0.0653912, -0.0506008, -0.0187316 ], [ 0.02366, 0.00624764, 0.0532495 ], [ 0.0424697, 0.0396691, -0.020498 ], [ -0.0616095, -0.0641231, 0.00381089 ], [ 0.0292716, -0.0119846, -0.0374923 ], [ 0.0267614, 0.0673565, 0.0343168 ], [ 0.0349945, 0.00392118, -0.00790284 ], [ -0.0139792, 0.0130202, -0.00566741 ], [ -0.0288399, -0.00616796, 0.0141798 ], [ 0.037213, 0.0508241, -0.0747554 ], [ -0.043502, -0.0545758, 0.0901178 ], [ 0.00540807, 0.0086596, -0.0195047 ], [ 0.0521052, 0.0529883, -0.123246 ], [ -0.046566, 0.0306575, 0.0521064 ], [ -0.0036289, -0.0754536, 0.0640525 ], [ 0.0245434, -0.0269415, 0.0174434 ], [ 0.00794641, 0.0257563, -0.0164321 ], [ -0.0352128, 0.00216436, -0.00595137 ], [ -0.0371985, -0.0138093, 0.0287831 ], [ 0.0300205, 0.0099771, -0.0104097 ], [ 0.00798902, 0.00412196, -0.0156362 ], [ 0.00901448, 0.0259819, 0.00809639 ], [ 0.00653171, -0.0313211, -0.0139654 ], [ -0.00717267, 0.00127874, 0.00685097 ], [ 0.1136, -0.0308174, -0.0287365 ], [ -0.0944692, -0.0412858, 0.00270441 ], [ -0.0113226, 0.0777668, 0.0152382 ], [ 0.0264369, -0.0394344, -0.0386212 ], [ 0.0130744, 0.0117805, 0.0252962 ], [ -0.037236, 0.0244746, 0.0135332 ], [ -0.0199687, 0.0117678, 0.0248509 ], [ 0.00886452, -0.00601009, -0.00498421 ], [ 0.0129621, -0.00382278, -0.016911 ], [ -0.00385409, -0.0250568, 0.00150928 ], [ -0.00878949, 0.0173534, -0.00350302 ], [ 0.0173089, -0.00987111, -0.00078245 ], [ -0.0306171, -0.00382843, 0.0517883 ], [ 0.0199609, 0.00287704, -0.0492827 ], [ 0.00189685, -0.00160331, -0.0131379 ], [ 0.0108989, -0.0104854, 0.0376532 ], [ 0.00401272, -0.0109312, 0.0153427 ], [ -0.0115375, 0.0204571, -0.0508769 ], [ 0.0417377, 0.0152218, -0.0124052 ], [ -0.0344259, 0.00785657, -0.0273578 ], [ 0.00443257, -0.0256137, 0.0321676 ], [ 0.0239594, -0.0888069, 0.0339472 ], [ -0.00612449, 0.0680677, 0.00804197 ], [ -0.0374842, 0.0210294, -0.0334172 ], [ 0.024249, 0.0436414, -0.0811826 ], [ -0.0376078, -0.0287419, 0.0565507 ], [ 0.0247401, -0.0222153, 0.0256587 ], [ 0.0108181, -0.00342317, -0.0267316 ], [ 0.00306036, 0.0292944, 0.0214214 ], [ -0.0190846, -0.027552, 0.0164138 ], [ -0.0246799, 0.013684, 0.0127075 ], [ 0.00009046, -0.00998098, -0.0177822 ], [ 0.0236289, -0.00390204, 0.00612348 ], [ -0.0179095, -0.00084834, -0.0134454 ], [ 0.00365983, 0.00967356, 0.00537491 ], [ 0.00994213, -0.00580818, 0.00460717 ], [ -0.0583445, -0.0274032, -0.0422814 ], [ 0.00331855, 0.0256982, 0.0793076 ], [ 0.0579221, 0.00858422, -0.0359331 ], [ 0.0388085, 0.0507408, 0.0291525 ], [ -0.0251602, 0.0067999, -0.0112151 ], [ -0.0089186, -0.0421095, -0.0206655 ], [ 0.0612287, 0.0609204, 0.0305847 ], [ -0.00572226, -0.0698202, 0.00806172 ], [ -0.0514755, -0.00004706, -0.0368313 ], [ -0.0196033, -0.0537819, 0.00308128 ], [ -0.00513554, 0.0291865, -0.0280668 ], [ 0.0253949, 0.0143616, 0.0193277 ], [ -0.085181, 0.0706979, -0.0603066 ], [ 0.0482399, -0.0911644, 0.0464265 ], [ 0.0414219, 0.0128338, 0.0101988 ], [ 0.0217686, -0.018616, 0.0549785 ], [ -0.0338995, 0.0192522, -0.0703429 ], [ 0.00875142, -0.00143559, 0.0246864 ], [ 0.0393347, 0.0131884, 0.0150859 ], [ -0.00642033, -0.00849174, 0.00255396 ], [ -0.0335656, -0.0125677, -0.0215927 ], [ 0.0572615, 0.0141775, -0.0253882 ], [ -0.0688905, 0.0094167, 0.0128705 ], [ 0.017746, -0.0181306, -0.00277136 ], [ -0.0300946, 0.0409235, 0.0215073 ], [ 0.00279257, -0.0348311, -0.0277545 ], [ 0.0331782, -0.00651975, 0.0123301 ], [ -0.0106114, -0.0814708, -0.0471675 ], [ 0.0277501, 0.0475229, 0.0577411 ], [ -0.0226782, 0.0302617, -0.015307 ], [ -0.0235971, -0.0116251, 0.0308693 ], [ 0.0358988, 0.0148177, -0.0391393 ], [ -0.00939504, -0.00373001, 0.0149095 ], [ 0.0718951, -0.0395561, -0.0858747 ], [ -0.0209839, 0.0697932, 0.0279282 ], [ -0.0561003, -0.0231575, 0.049322 ], [ -0.0402297, -0.0634437, 0.0170245 ], [ 0.0457614, 0.0180143, -0.0179359 ], [ 0.00315445, 0.0475858, 0.00886183 ], [ -0.0480351, -0.00425592, 0.00393818 ], [ 0.018457, -0.0228414, 0.020968 ], [ 0.022239, 0.0169058, -0.00807785 ], [ 0.00626685, -0.031086, 0.0369105 ], [ -0.00584168, 0.0363272, -0.039497 ], [ 0.00765118, -0.00838401, -0.00039672 ], [ -0.0192535, 0.0316567, 0.154576 ], [ -0.0477481, -0.00380863, -0.0957338 ], [ 0.062034, -0.0356017, -0.0510616 ], [ 0.0437231, 0.0351531, 0.0184631 ], [ -0.00670185, -0.0293794, 0.0437555 ], [ -0.0371209, -0.00829872, -0.0542392 ], [ -0.0196862, -0.0206089, 0.026684 ], [ 0.020193, 0.0130022, 0.00141269 ], [ 0.00038498, 0.00599173, -0.0211887 ], [ 0.0472151, 0.0704612, 0.0624319 ], [ -0.00849885, -0.00485413, -0.0226519 ], [ -0.0336913, -0.0674207, -0.04837 ], [ -0.053572, -0.00262697, -0.0107297 ], [ 0.0522782, 0.0161567, 0.0351507 ], [ 0.011353, -0.00892661, -0.0227147 ], [ 0.0271817, -0.0628712, -0.0263084 ], [ -0.0429772, -0.00649553, -0.00815583 ], [ 0.00639123, 0.0689643, 0.0237561 ], [ -0.0261586, 0.013198, 0.119664 ], [ 0.0524209, 0.0238461, -0.0521509 ], [ -0.0328542, -0.026509, -0.0572466 ], [ 0.0743777, 0.039924, 0.0221366 ], [ -0.031574, 0.00245021, 0.00625319 ], [ -0.0266756, -0.0542307, -0.0402314 ], [ 0.103103, -0.0117096, -0.0411804 ], [ -0.0872847, 0.00867094, -0.0256393 ], [ -0.0178942, -0.00566292, 0.0634411 ], [ -0.0450599, -0.0400594, 0.0318 ], [ 0.0255174, 0.0402509, -0.0110819 ], [ 0.0241737, 0.00354596, -0.0186245 ], [ -0.0532774, 0.12715, 0.100494 ], [ 0.0126112, 0.00001422, -0.0777271 ], [ 0.0226961, -0.124393, -0.0248137 ], [ 0.00126686, -0.027897, 0.0113032 ], [ -0.0355213, -0.00802051, -0.00721498 ], [ 0.0293583, 0.0478337, -0.00847334 ], [ 0.0685986, 0.0253386, 0.042332 ], [ -0.0756486, -0.0244981, 0.0399813 ], [ 0.00535456, 0.00921213, -0.087318 ] ]
null
[]
null
null
null
-1,103.38915
null
0.05511
0.170601
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:57:26
12311253255701098828353315190734940212709500272248128995211616314587025815644113669461428732232814762591524101356764792343092645091388751378364328162029305
PO_1231125325570109882835331
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
6783600817051489458308083509405792789315046781561437398263272290043898689422357022514264694951601247652509665752392823040448766734830315708214964164042789
CO_6783600817051489458308083
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.53128, 0, 0 ], [ -0.000001, 24.53128, 0 ], [ -0.000001, -0.000001, 24.53128 ] ]
[ [ 25.9253, -1.67572, -34.2248 ], [ 24.1513, -1.88055, -34.267 ], [ 26.5601, -3.23669, -35.1289 ], [ 48.4427, 47.1188, -2.12095 ], [ 48.2754, 48.5694, -0.972179 ], [ 50.0572, 47.4734, -3.41516 ], [ 13.2688, 2.65166, 16.5463 ], [ 14.0292, 3.18893, 18.048 ], [ 12.8068, 0.955785, 16.532 ], [ -3.46878, -11.2843, -2.80498 ], [ -3.92282, -11.2716, -4.53764 ], [ -3.50392, -9.57537, -1.76147 ], [ 4.68185, 34.8871, 17.0855 ], [ 6.30588, 34.6949, 18.1643 ], [ 5.53954, 34.392, 15.3308 ], [ -5.49032, 10.9524, 7.71951 ], [ -5.99604, 12.5835, 8.09635 ], [ -6.99596, 10.136, 6.65358 ], [ 44.7329, 28.8103, 13.6721 ], [ 46.6248, 28.5573, 13.2426 ], [ 43.7839, 27.3925, 13.5096 ], [ 2.27444, -34.7439, 7.07142 ], [ 3.54497, -34.6775, 8.81041 ], [ 1.54632, -33.0899, 7.12381 ], [ 32.7227, -33.5033, 18.2322 ], [ 30.9675, -33.0697, 17.7544 ], [ 33.0276, -34.9541, 19.2526 ], [ 9.41974, -26.4052, -24.6319 ], [ 11.2523, -26.982, -24.4533 ], [ 8.30491, -27.4299, -23.515 ], [ -14.874, 3.85474, 8.87958 ], [ -13.4992, 4.20174, 7.25211 ], [ -14.7516, 5.04126, 10.714 ], [ -12.33, 29.7042, 53.4647 ], [ -14.0918, 30.4772, 52.9478 ], [ -11.7216, 28.4043, 52.2585 ], [ 12.1737, -32.8032, -17.07 ], [ 11.2878, -33.8771, -18.4151 ], [ 12.1797, -34.1252, -15.9585 ], [ 28.2547, 15.2806, 40.7001 ], [ 26.3858, 16.0461, 41.0271 ], [ 28.4151, 13.3487, 40.9952 ], [ -1.29473, 1.63781, 1.71177 ], [ -0.351468, 0.755516, 2.84639 ], [ -1.12939, 3.41351, 2.04993 ], [ -32.9089, 23.9751, 32.3235 ], [ -32.6286, 25.6206, 31.2947 ], [ -34.62, 24.3634, 33.0062 ], [ -32.1961, 11.0236, 24.3285 ], [ -32.1839, 9.5797, 23.1836 ], [ -30.8925, 12.2277, 23.5804 ], [ -19.8489, 64.3493, -21.956 ], [ -20.7405, 64.1449, -20.7333 ], [ -19.4751, 62.8869, -23.2272 ], [ 70.1553, 21.1362, 40.4654 ], [ 69.2712, 22.5299, 39.738 ], [ 69.7015, 20.9486, 42.3258 ], [ 56.3475, -18.1802, 2.4438 ], [ 55.4031, -19.2761, 3.66289 ], [ 57.4561, -19.1958, 1.26871 ], [ 29.4528, 19.5122, -11.159 ], [ 30.0837, 19.683, -12.7755 ], [ 28.7464, 17.9489, -10.7096 ], [ -13.5443, 5.99108, 62.6577 ], [ -12.3937, 7.4891, 62.9677 ], [ -12.7106, 4.71243, 63.9571 ], [ 9.12792, 3.4683, -1.10346 ], [ 8.03922, 3.32002, -2.50994 ], [ 8.92443, 1.77926, -0.884246 ], [ 42.5602, 3.03106, 28.9764 ], [ 42.8653, 4.75636, 28.8476 ], [ 44.0689, 2.70594, 28.1249 ], [ -0.719792, 58.4331, 31.8286 ], [ -2.92241, 59.1068, 32.3235 ], [ 0.145121, 59.8745, 31.8091 ], [ 10.7134, 38.98, 13.4856 ], [ 9.39168, 38.7011, 12.337 ], [ 9.75875, 39.2344, 15.0936 ], [ -16.5601, 20.4982, 19.4771 ], [ -16.1803, 18.7187, 19.1006 ], [ -15.9236, 20.6997, 21.1982 ], [ 29.8127, 35.0545, 49.1008 ], [ 29.9127, 33.5825, 50.1939 ], [ 27.8777, 34.8974, 48.7485 ], [ 14.0087, 33.2371, 20.1288 ], [ 14.3988, 33.6516, 18.5855 ], [ 14.6108, 31.6534, 20.4582 ], [ 3.22414, -25.6633, 19.5026 ], [ 2.52258, -26.123, 17.712 ], [ 4.79203, -26.8454, 19.6777 ], [ 0.241739, 18.6167, 1.24632 ], [ 1.65114, 17.397, 1.42775 ], [ 0.326944, 19.8972, -0.165069 ], [ 0.745101, 3.39177, 14.1853 ], [ 1.241, 4.20214, 12.581 ], [ 1.43358, 1.94582, 14.332 ], [ -33.2911, 52.674, -28.2088 ], [ -31.6904, 52.4017, -28.5149 ], [ -33.5447, 51.6086, -26.4555 ], [ 4.48763, 52.5867, -18.3011 ], [ 6.25126, 52.8256, -17.0027 ], [ 4.04995, 50.9153, -18.5739 ], [ -39.3979, 35.9556, 4.43901 ], [ -39.4505, 34.1774, 4.2365 ], [ -40.4243, 36.65, 2.94355 ], [ 13.8032, 34.8489, 14.9291 ], [ 15.1874, 34.5077, 13.8776 ], [ 12.9449, 36.4869, 14.3507 ], [ -17.5667, -11.1876, 9.53136 ], [ -16.2318, -11.8684, 8.37514 ], [ -17.6808, -12.8345, 10.3562 ], [ -43.9193, 3.66351, 19.3528 ], [ -43.9612, 1.83854, 19.2215 ], [ -43.1258, 4.14868, 17.756 ], [ -22.3524, -18.4682, 34.0398 ], [ -21.6169, -19.0214, 32.8218 ], [ -23.3526, -17.0035, 33.439 ], [ 16.0859, 16.0217, 26.7715 ], [ 16.1335, 15.518, 28.4974 ], [ 15.7292, 14.6277, 25.9948 ], [ -22.212, -1.47432, 30.2899 ], [ -20.7386, -2.17512, 29.5419 ], [ -23.1075, -2.96949, 31.3485 ], [ 42.9425, 8.84903, 37.7134 ], [ 43.8339, 7.02818, 38.1778 ], [ 43.5177, 9.57489, 36.2146 ], [ -6.56962, -29.1421, -4.65748 ], [ -5.7809, -30.0211, -3.12012 ], [ -6.99418, -30.1847, -6.35781 ], [ 55.1922, -15.9226, -12.2251 ], [ 57.1135, -16.3922, -12.8801 ], [ 53.8052, -16.9444, -12.9892 ], [ 11.7007, -1.0485, 11.2415 ], [ 11.0372, 0.638531, 10.8664 ], [ 11.1047, -1.34674, 13.0637 ], [ -35.1483, -4.03922, 48.8856 ], [ -33.965, -3.91248, 47.2196 ], [ -34.4743, -5.36931, 50.0786 ], [ 16.1591, -8.3645, -7.74551 ], [ 14.2194, -8.16214, -7.83903 ], [ 16.7834, -9.75148, -8.13593 ], [ 21.2991, 16.6603, 12.0951 ], [ 21.1126, 18.3252, 12.7701 ], [ 21.5889, 15.6159, 13.1426 ], [ 11.7651, 22.1634, -8.13742 ], [ 10.7093, 21.6803, -6.99897 ], [ 13.0593, 20.8294, -8.38872 ], [ 23.8548, 42.8047, 30.9368 ], [ 22.3302, 42.1415, 31.5669 ], [ 23.5166, 42.4994, 28.7855 ], [ -8.29512, 8.27172, 4.31133 ], [ -7.86245, 8.85584, 2.69405 ], [ -9.71052, 7.64504, 4.43395 ], [ 17.743, -24.5929, 12.8541 ], [ 17.5861, -24.3618, 10.7411 ], [ 16.058, -24.582, 13.385 ], [ -4.1128, 12.3468, 40.8099 ], [ -3.08065, 11.2875, 41.6746 ], [ -5.26044, 11.1138, 40.0387 ], [ 44.463, 42.1887, -0.425315 ], [ 45.8586, 42.6669, 0.238896 ], [ 43.1752, 41.8445, 1.0418 ], [ 24.5824, 8.96762, -33.1514 ], [ 26.0357, 9.42753, -32.2484 ], [ 24.6074, 7.30865, -32.9073 ], [ -18.2858, 44.8688, 3.87353 ], [ -18.9728, 43.1905, 3.81086 ], [ -17.2836, 44.7814, 5.48634 ], [ 8.30043, -29.1743, 33.1908 ], [ 9.46261, -30.6643, 32.8375 ], [ 9.39238, -28.0377, 33.8681 ], [ -1.35593, 30.9577, 3.19991 ], [ -0.631737, 31.9316, 4.6047 ], [ -1.6259, 31.917, 1.66008 ], [ -6.8835, -8.41687, 8.2787 ], [ -8.24024, -7.55431, 8.42904 ], [ -6.01585, -8.2115, 9.88305 ], [ -4.25058, 3.70369, 18.8728 ], [ -2.33196, 4.001, 19.5192 ], [ -3.96597, 3.67745, 17.1274 ], [ 24.9591, -14.7181, -1.3934 ], [ 24.5776, -15.8146, -2.83013 ], [ 23.6132, -13.2963, -1.54769 ], [ 24.9885, 4.85168, 45.7465 ], [ 24.8252, 3.49499, 46.8807 ], [ 26.7267, 4.28462, 45.1894 ], [ 14.5994, 26.3375, 50.4826 ], [ 16.0268, 26.1174, 51.587 ], [ 14.0241, 24.4353, 50.3436 ], [ -15.6598, 10.8957, 20.5784 ], [ -14.1, 10.069, 20.554 ], [ -16.6201, 10.3936, 22.1113 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
12371693761308475115433141435801535836560979662828673967639149304815733700367528219467113042923237523950454066552593394871599108916810558879727037070454540
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.0271212, -0.0290553, -0.0172303 ], [ -0.0253671, -0.00425834, 0.0103683 ], [ 0.00498582, 0.0330004, 0.0159376 ], [ 0.0422342, 0.00592346, -0.0233432 ], [ 0.0012781, -0.0128589, -0.0113996 ], [ -0.0448521, -0.00726264, 0.0441718 ], [ -0.0111393, 0.0360274, -0.0485016 ], [ 0.0169551, -0.00155823, 0.0378067 ], [ -0.00710107, -0.0345536, 0.0108841 ], [ 0.0115418, 0.0241328, 0.0607776 ], [ -0.00747919, 0.0177703, -0.0144192 ], [ -0.00967804, -0.0355577, -0.0456835 ], [ 0.0845974, -0.0146607, -0.0287004 ], [ -0.0423399, 0.0101255, -0.0126793 ], [ -0.0345346, 0.00714926, 0.0402849 ], [ -0.0299289, -0.0645849, -0.0278808 ], [ -0.00857525, 0.0464968, 0.00784594 ], [ 0.0485059, 0.0110424, 0.0204523 ], [ 0.0900886, 0.0749325, -0.00052352 ], [ -0.0485328, -0.00596332, 0.0165647 ], [ -0.0384581, -0.0672475, -0.0138572 ], [ 0.0645297, -0.0102839, 0.0848478 ], [ -0.0503835, -0.00933529, -0.0854203 ], [ -0.016317, 0.011194, -0.00093898 ], [ 0.013074, 0.0332157, -0.0228796 ], [ 0.00627195, -0.0235615, 0.00708986 ], [ -0.013188, -0.016002, 0.0112885 ], [ 0.0101001, -0.0175797, 0.0087973 ], [ -0.0417952, -0.00083716, -0.00225737 ], [ 0.0194563, 0.0133828, -0.00716078 ], [ 0.0271697, 0.0394488, 0.00903546 ], [ -0.0457943, 0.00103015, 0.0626464 ], [ 0.0213215, -0.045079, -0.0695797 ], [ -0.0483392, 0.0188808, -0.00071064 ], [ 0.0491602, -0.0326526, 0.00556259 ], [ -0.0102314, 0.0077164, 0.00095319 ], [ -0.0345976, -0.00638931, -0.0751106 ], [ 0.0217246, 0.036659, 0.0151004 ], [ 0.0109314, -0.0337186, 0.0568258 ], [ -0.0699787, 0.0118559, 0.012348 ], [ 0.0750747, -0.0455402, -0.00795261 ], [ -0.0128796, 0.0300168, -0.00030889 ], [ -0.0408781, 0.0142785, -0.048551 ], [ 0.0364253, -0.0298739, 0.0459088 ], [ 0.00739138, 0.0120424, 0.0123776 ], [ -0.0237953, 0.0650924, -0.0132265 ], [ 0.00544071, -0.0460067, 0.0228253 ], [ 0.0238687, -0.0182983, -0.0050525 ], [ 0.0281084, 0.0147904, -0.0115537 ], [ -0.00564131, 0.0176378, 0.00124829 ], [ -0.0200626, -0.0337672, 0.00952756 ], [ 0.176138, 0.0296727, -0.267291 ], [ -0.155347, -0.0689291, 0.21738 ], [ -0.0233386, 0.0292932, 0.0510064 ], [ 0.00784349, -0.0149008, 0.0241369 ], [ -0.0146498, 0.0055771, 0.00342692 ], [ 0.00124287, 0.0121728, -0.0369013 ], [ 0.0141575, -0.00768531, 0.0187091 ], [ 0.00966914, 0.00538923, -0.0192879 ], [ -0.0328085, 0.00119396, 0.00585 ], [ -0.0135113, 0.0342414, 0.0420483 ], [ 0.015202, -0.010454, -0.04188 ], [ 0.00399394, -0.030676, -0.00648352 ], [ 0.0358048, 0.00286375, 0.0300791 ], [ -0.0243512, -0.0180468, -0.00721473 ], [ -0.0207076, 0.0161381, -0.0319981 ], [ 0.00990412, 0.0420019, -0.0150713 ], [ -0.0191212, 0.0378101, -0.0299288 ], [ 0.0163949, -0.0818351, 0.0429747 ], [ -0.00011639, -0.0131569, 0.0117437 ], [ -0.019797, 0.053419, 0.0128827 ], [ 0.0390213, -0.0388838, -0.0145843 ], [ -0.11212, -0.055587, 0.0212409 ], [ 0.0610736, -0.0174372, -0.0251111 ], [ 0.0487842, 0.0870824, -0.00358318 ], [ 0.00875061, 0.00336844, 0.0422388 ], [ -0.0207135, -0.00188032, -0.0240392 ], [ 0.0125056, 0.00200153, -0.0131082 ], [ 0.00934217, -0.00201545, 0.01339 ], [ -0.00703371, 0.00381654, 0.00030592 ], [ -0.00417849, 0.00739805, -0.00393732 ], [ -0.0491836, -0.00438554, 0.00257375 ], [ 0.0179634, -0.00052356, 0.00115773 ], [ 0.037314, 0.00872235, -0.00959225 ], [ -0.050313, 0.0231929, 0.110553 ], [ 0.0283557, 0.031938, -0.120814 ], [ 0.0180998, -0.0596144, 0.00972711 ], [ 0.0387275, -0.0424251, -0.033441 ], [ 0.0117961, 0.0133964, 0.0273302 ], [ -0.0397447, 0.0251618, -0.00431781 ], [ 0.00367421, -0.0139407, 0.00042793 ], [ -0.00992404, 0.0240487, -0.0169989 ], [ 0.00495108, -0.00834373, 0.0147567 ], [ -0.0713582, 0.171677, -0.0321809 ], [ 0.00444368, -0.0103088, 0.0118133 ], [ 0.0699448, -0.150989, 0.00926828 ], [ -0.131265, -0.0228812, 0.102384 ], [ 0.126104, -0.0146961, -0.034914 ], [ -0.00136209, 0.045223, -0.0609584 ], [ 0.0951245, 0.0674208, 0.0422056 ], [ -0.0623813, -0.0266901, -0.0530571 ], [ -0.00690271, -0.0461641, 0.00482736 ], [ -0.0223182, 0.0398519, -0.0345237 ], [ -0.00478375, -0.0117164, -0.00470184 ], [ 0.0254611, -0.0225603, 0.0441155 ], [ -0.0473879, 0.041947, 0.00624373 ], [ 0.0326075, -0.00576181, -0.0174147 ], [ 0.0153218, -0.0377305, 0.00913156 ], [ 0.0467017, -0.0370835, -0.00864845 ], [ -0.0262336, 0.0274108, -0.00240963 ], [ -0.0252253, 0.0055886, 0.0144331 ], [ 0.0241407, -0.00073638, -0.0158492 ], [ -0.0120073, -0.0047642, 0.00178908 ], [ -0.0103534, 0.0038756, 0.0152125 ], [ -0.128287, 0.119571, 0.234829 ], [ 0.125555, -0.10884, -0.216884 ], [ -0.00550512, -0.00973603, 0.00416434 ], [ 0.0236208, 0.111346, 0.0680576 ], [ 0.00256336, 0.00614671, 0.0148744 ], [ -0.0319411, -0.118467, -0.0757282 ], [ -0.0525862, -0.0332843, 0.0502815 ], [ 0.0113761, -0.0189659, -0.00796078 ], [ 0.0351152, 0.056393, -0.0478673 ], [ 0.00013545, -0.0453298, 0.0471107 ], [ -0.0241856, 0.0430803, -0.0276536 ], [ 0.0166326, 0.00032412, -0.0269985 ], [ -0.00602486, -0.020594, -0.0218479 ], [ -0.0144474, 0.00443822, -0.0435247 ], [ 0.0180327, 0.0146992, 0.0766196 ], [ 0.0683988, -0.00636064, -0.0281501 ], [ -0.0899188, 0.00462639, 0.0321508 ], [ 0.019014, 0.00327577, -0.00416061 ], [ -0.0231598, 0.00914704, 0.0411222 ], [ 0.00059968, -0.00765963, -0.00290541 ], [ 0.0179014, 0.00271877, -0.0421209 ], [ 0.0550393, -0.011738, -0.0349657 ], [ -0.0365773, -0.0112552, 0.0611574 ], [ -0.00980695, 0.0247999, -0.0311372 ], [ -0.138748, 0.214581, 0.0516258 ], [ 0.0661999, -0.0255927, -0.00199451 ], [ 0.0704166, -0.189775, -0.0532987 ], [ -0.0604206, 0.205176, -0.225091 ], [ 0.00154143, -0.00118332, 0.0136204 ], [ 0.0548693, -0.203296, 0.215752 ], [ 0.127082, 0.0235969, -0.117217 ], [ -0.103823, -0.0476254, 0.106033 ], [ -0.0238367, 0.0248708, 0.00681919 ], [ -0.00811602, -0.00524346, -0.0994195 ], [ -0.0186563, -0.00628718, 0.0177835 ], [ 0.0257374, 0.0277265, 0.0823325 ], [ 0.222966, 0.0921474, 0.020906 ], [ -0.00180196, 0.0149236, -0.0255714 ], [ -0.215983, -0.0971012, 0.00946222 ], [ 0.0246216, 0.0105282, -0.0848534 ], [ -0.00057292, -0.0195092, 0.0740061 ], [ -0.0277791, 0.0013993, 0.00677649 ], [ -0.0510839, 0.0416054, -0.0191748 ], [ 0.0522151, -0.0418847, 0.0243428 ], [ 0.00540998, 0.00289793, -0.00816381 ], [ -0.163498, -0.059672, -0.0267817 ], [ 0.139919, 0.0525978, 0.0640472 ], [ 0.0306768, 0.00383698, -0.0410916 ], [ -0.0243727, 0.0766994, -0.0175905 ], [ 0.026748, 0.0157289, 0.0103851 ], [ -0.00717466, -0.0993217, 0.00663325 ], [ 0.0218442, -0.00164709, 0.0240297 ], [ -0.00136877, -0.00466706, -0.0121712 ], [ -0.0126716, 0.0085234, -0.017863 ], [ -0.0160529, -0.080848, -0.0364776 ], [ -0.0237475, 0.028701, 0.0101522 ], [ 0.0435964, 0.0532264, 0.0295321 ], [ -0.010022, -0.00873127, -0.0113704 ], [ -0.0100448, 0.00745123, -0.0100683 ], [ 0.0123384, 0.0063677, 0.0169324 ], [ 0.128568, -0.0835533, -0.00667148 ], [ -0.134537, 0.0825192, 0.00908778 ], [ 0.00969063, -0.00004697, -0.0024488 ], [ 0.0767746, 0.0105787, 0.0518595 ], [ -0.0666014, -0.00862766, -0.0153629 ], [ -0.00458504, 0.00155374, -0.0321321 ], [ -0.043639, 0.0341933, -0.00915032 ], [ 0.00885747, 0.00249394, 0.0143871 ], [ 0.0334085, -0.0336189, -0.00180126 ], [ 0.0367151, -0.0124715, -0.0195515 ], [ -0.0199443, -0.0139092, 0.0270806 ], [ -0.0214093, 0.0261022, -0.0110276 ], [ -0.0317411, -0.0817717, -0.018412 ], [ 0.00890333, 0.0139421, 0.00414408 ], [ 0.0123339, 0.0621103, -0.00085486 ], [ -0.043651, 0.010927, 0.0117357 ], [ 0.0332452, -0.0193163, 0.0013943 ], [ 0.00830638, 0.0065939, -0.0159584 ] ]
null
[]
null
null
null
-1,103.29285
null
0.067632
0.32148
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:03:29
10552354231772763171799569381360804081140995714181413296583016048263160351568430584206576858670649134940619535919712553556790742787860697038936799775366695
PO_1055235423177276317179956
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
6820115642829561382306183259302930926613360427832496530165538612987970213751041367517369003284460253522376244754092252199753853489686635305013438544578659
CO_6820115642829561382306183
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 26.69381, 0, 0 ], [ -0.000001, 26.69381, 0 ], [ -0.000001, -0.000001, 26.69381 ] ]
[ [ 9.38766, 9.94597, 12.3673 ], [ 7.46776, 10.1143, 12.5085 ], [ 9.11231, 8.6097, 11.3261 ], [ 13.6368, 16.4496, 25.047 ], [ 14.2948, 17.2387, -0.213888 ], [ 14.9599, 15.7781, 24.1707 ], [ 18.7039, 1.17856, 11.3955 ], [ 17.5246, 2.16899, 12.3058 ], [ 19.0015, 2.4167, 10.255 ], [ 23.6886, 18.1901, 6.91716 ], [ 23.9464, 17.9833, 8.61871 ], [ 25.1318, 17.6427, 6.35133 ], [ 7.03392, 10.6239, 1.93327 ], [ 6.66572, 9.41727, 3.40092 ], [ 8.73961, 10.9717, 1.80437 ], [ 10.1139, 25.0552, 14.4195 ], [ 9.07426, -0.451661, 15.1429 ], [ 9.34194, 23.7366, 15.1115 ], [ 25.5941, 6.38285, 7.15899 ], [ 24.5212, 5.23397, 4.95418 ], [ 24.0273, 7.25686, 7.34111 ], [ 21.531, 0.500006, 24.5498 ], [ 20.7828, 1.35993, 23.2773 ], [ 21.7752, 1.79585, -0.927462 ], [ 18.2278, 8.42405, 25.2835 ], [ 16.8321, 8.81719, 26.1899 ], [ 19.5178, 9.54805, 25.0255 ], [ -0.8956, 9.17564, 22.2496 ], [ 0.24243, 9.87669, 23.4748 ], [ -0.990268, 9.65425, 20.5819 ], [ 17.2701, 23.1411, 23.618 ], [ 17.133, 21.7865, 24.7738 ], [ 17.8615, 24.614, 24.3276 ], [ 7.83999, 24.671, 21.0945 ], [ 7.26666, 24.7374, 22.6088 ], [ 9.48809, -1.32894, 20.8806 ], [ 3.53219, 23.8883, -0.807832 ], [ 1.87923, 23.7955, -0.099523 ], [ 4.88722, 22.844, -0.212739 ], [ 1.72977, 5.67656, 0.805824 ], [ 2.52114, 6.96642, -0.192313 ], [ 1.63806, 4.69302, -0.634801 ], [ 13.0553, 5.69361, 9.62067 ], [ 14.0712, 6.09166, 10.823 ], [ 11.4829, 4.99877, 10.0226 ], [ 13.2959, 10.7963, -0.813106 ], [ 12.2417, 9.6764, 25.1294 ], [ 13.166, 12.4414, 25.0864 ], [ 0.7988, 16.1135, 16.5547 ], [ 0.433131, 17.4672, 15.49 ], [ 1.56925, 16.9057, 17.9783 ], [ 4.89895, 10.9261, 15.4724 ], [ 3.04937, 9.72716, 15.2282 ], [ 4.42285, 12.6361, 14.9077 ], [ 24.0032, 17.4459, -0.306189 ], [ 24.6099, 16.1408, 0.664061 ], [ 24.3869, 19.1293, 0.608675 ], [ 15.7107, 22.7488, 11.6733 ], [ 13.7601, 21.9535, 13.0572 ], [ 15.4216, 24.426, 11.8179 ], [ 6.08272, 1.83146, 1.28893 ], [ 4.5535, 2.82807, 1.31757 ], [ 5.036, 0.583285, 0.550379 ], [ 14.943, 15.5166, 15.4338 ], [ 14.3731, 14.8697, 13.882 ], [ 13.9921, 16.244, 16.7783 ], [ 18.5463, 14.3892, 22.8638 ], [ 19.2224, 15.8654, 22.1602 ], [ 19.6297, 13.9184, 24.1356 ], [ 14.6189, 22.9666, 5.67047 ], [ 15.077, 22.5673, 7.32369 ], [ 14.8766, 24.7496, 5.79233 ], [ 9.38652, 19.8033, 23.7804 ], [ 11.1063, 19.3761, 24.0734 ], [ 9.60859, 21.2956, 22.5235 ], [ 21.2804, 9.63931, 5.32047 ], [ 19.1516, 10.604, 6.05601 ], [ 20.7766, 7.98812, 5.04004 ], [ 25.1449, 22.7244, 1.19024 ], [ 23.7995, 22.6647, 0.028208 ], [ 24.7287, 24.0223, 2.44163 ], [ 18.2167, 11.4568, 17.818 ], [ 16.9045, 12.4985, 17.5158 ], [ 18.8333, 11.7574, 19.7324 ], [ 18.5104, 3.8188, 20.7366 ], [ 18.2705, 5.1108, 22.1498 ], [ 16.9241, 3.01618, 21.1207 ], [ 7.57882, 3.7746, 10.5385 ], [ 7.3918, 3.34995, 12.5561 ], [ 7.40129, 2.27294, 9.71371 ], [ 18.8005, 19.5948, 15.4461 ], [ 17.664, 21.0322, 14.7495 ], [ 17.6224, 18.3214, 15.2994 ], [ 9.18376, 21.8961, 5.55571 ], [ 10.7203, 22.434, 5.00678 ], [ 8.69401, 21.324, 3.91048 ], [ 23.88, 19.6963, 12.2048 ], [ 23.9025, 21.4809, 11.777 ], [ 22.1515, 19.8104, 13.0728 ], [ -0.142465, 7.83904, 15.9305 ], [ -0.551399, 6.57378, 14.4586 ], [ 25.1179, 8.91419, 15.4836 ], [ 10.3507, 18.7695, 10.4435 ], [ 11.5952, 17.3522, 10.4092 ], [ 10.3723, 18.9755, 8.673 ], [ 15.0308, 2.38849, 4.50535 ], [ 15.0736, 3.09279, 6.08942 ], [ 13.7562, 3.21942, 3.75727 ], [ 4.51806, 8.35726, 7.4304 ], [ 2.9134, 7.63463, 7.5405 ], [ 5.6804, 7.09186, 8.31897 ], [ 6.94358, 11.9084, 20.5653 ], [ 6.3218, 11.135, 18.9775 ], [ 8.43777, 13.2308, 19.7569 ], [ 23.5149, 25.2051, 13.1443 ], [ 23.6055, 25.368, 14.826 ], [ 22.0377, -0.711154, 12.1653 ], [ 9.29571, 7.85417, 22.9014 ], [ 8.13998, 8.99999, 22.113 ], [ 10.461, 7.25028, 21.2135 ], [ 10.5416, 15.7949, 18.9742 ], [ 10.3803, 16.7986, 20.3057 ], [ 8.96961, 16.6317, 18.2802 ], [ 14.7886, 11.6223, 5.37155 ], [ 14.3825, 10.2088, 4.40407 ], [ 14.093, 12.8174, 3.99542 ], [ 12.1844, 8.26805, 17.3767 ], [ 11.1711, 9.27503, 16.4853 ], [ 13.5484, 9.2504, 17.7105 ], [ 2.88134, 23.9813, 17.2382 ], [ 4.01857, 23.3364, 18.8627 ], [ 1.33759, 24.1142, 17.9107 ], [ 20.0632, 5.09986, 2.38052 ], [ 18.8984, 3.69997, 2.79345 ], [ 19.5809, 6.15445, 1.02157 ], [ 0.049144, 3.80592, 11.9133 ], [ -0.140277, 4.78949, 9.87474 ], [ 25.2879, 2.6996, 12.3484 ], [ 1.94722, 18.0102, 21.8356 ], [ 0.248196, 18.4602, 22.7106 ], [ 2.04782, 16.3376, 22.6202 ], [ 6.94847, -0.4649, 6.77043 ], [ 7.39162, 24.6378, 6.10631 ], [ 6.73934, 0.302835, 5.14631 ], [ 5.81004, 2.19453, 16.301 ], [ 4.83581, 0.901046, 16.9526 ], [ 6.72333, 3.09166, 17.6919 ], [ 22.6268, 11.7207, 0.035884 ], [ 23.1362, 10.3119, 25.5935 ], [ 22.391, 10.9077, 1.53359 ], [ 16.3102, 5.71281, 14.5806 ], [ 17.6023, 7.01885, 14.696 ], [ 14.8426, 6.01304, 15.6162 ], [ 23.227, 11.7223, 14.3489 ], [ 22.0708, 11.7636, 15.6782 ], [ 24.1082, 13.3446, 14.2381 ], [ 3.08128, 12.1697, 24.35 ], [ 4.33827, 11.5396, -1.18642 ], [ 4.38152, 12.2043, 23.1931 ], [ 20.4815, 19.6112, 20.8286 ], [ 19.2558, 20.9881, 21.5811 ], [ 20.3768, 20.2361, 19.0208 ], [ 17.464, 19.8931, 1.49024 ], [ 16.8258, 20.4621, 2.95123 ], [ 19.1643, 19.9413, 1.74811 ], [ 24.0365, 23.7529, 18.8078 ], [ 23.0189, 22.2078, 18.877 ], [ 24.1951, 24.8874, 20.2243 ], [ 6.69623, 19.0872, 1.58025 ], [ 7.12077, 17.2566, 2.30142 ], [ 7.39911, 18.7494, -0.046612 ], [ 10.7008, 3.99789, 0.052567 ], [ 9.46921, 3.11646, 0.763112 ], [ 9.80198, 5.23373, 25.8423 ], [ 1.69844, 25.0826, 8.60949 ], [ 3.44991, 25.1542, 7.65252 ], [ 1.15764, -0.333254, 9.67979 ], [ 0.891242, 14.5966, 5.6533 ], [ -0.736092, 13.0914, 6.40277 ], [ 2.42477, 13.5504, 4.82232 ], [ 13.2592, 13.6958, 10.3799 ], [ 14.2108, 12.5541, 9.3169 ], [ 11.8236, 12.2311, 11.1556 ], [ 13.4586, 0.356015, 22.5317 ], [ 12.7501, 0.631483, 24.1501 ], [ 14.2082, 25.646, 23.1993 ], [ 7.31832, 17.6537, 14.8415 ], [ 7.83483, 17.903, 13.2186 ], [ 5.87851, 18.5689, 15.1713 ], [ 23.3628, 23.2242, 6.14241 ], [ 24.7972, 23.8238, 7.32095 ], [ 24.0858, 21.5233, 5.76329 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
4567791406111870252006712921232717196184240967028855020237418635748654219919700452111029390184312533080734404989909962075747683712455860615450368910603789
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.0516347, 0.0418765, 0.0281323 ], [ 0.0371172, 0.0235199, 0.0224111 ], [ 0.0213669, -0.061329, -0.0472586 ], [ -0.0641236, 0.0107461, 0.00762357 ], [ 0.0182383, 0.0116531, 0.0226611 ], [ 0.055147, -0.0193137, -0.0304196 ], [ -0.0123531, -0.0354338, 0.0305 ], [ -0.0157491, -0.00072568, 0.0318561 ], [ 0.027235, 0.0397572, -0.0598449 ], [ -0.102578, 0.0342794, -0.00738073 ], [ -0.00627572, 0.00579504, 0.06146 ], [ 0.110919, -0.0473247, -0.0578916 ], [ -0.058643, -0.0345633, 0.0345657 ], [ 0.0150628, 0.0346681, -0.0359348 ], [ 0.0397782, 0.00025524, 0.00228885 ], [ 0.0590069, 0.0368355, -0.0429318 ], [ -0.0257733, 0.0539747, 0.0127421 ], [ -0.0352163, -0.0915682, 0.0291179 ], [ -0.0412764, -0.0585322, -0.0975854 ], [ 0.0530958, 0.0422846, 0.0883656 ], [ -0.00598946, 0.0178756, 0.013224 ], [ 0.0270801, -0.0378194, 0.0485699 ], [ -0.0320043, 0.0347113, -0.0635035 ], [ 0.004159, 0.00515463, 0.0128824 ], [ 0.0252458, -0.0874644, -0.0364112 ], [ -0.048092, 0.0397093, 0.0283971 ], [ 0.0200611, 0.0456777, 0.00436798 ], [ -0.0277736, -0.0402659, 0.0598927 ], [ 0.00989896, 0.0193163, -0.0262013 ], [ 0.0172323, 0.0228634, -0.0341239 ], [ -0.0252162, -0.0282446, -0.0467721 ], [ 0.00155122, -0.00371542, 0.0258086 ], [ 0.0254732, 0.0301327, 0.027256 ], [ 0.0441995, -0.0211664, -0.148703 ], [ -0.0467971, 0.0142933, 0.140149 ], [ 0.00407384, 0.00880977, 0.00966966 ], [ 0.0244109, 0.0329341, -0.0240238 ], [ -0.00246917, -0.0227985, 0.0140077 ], [ -0.0223275, -0.0108138, 0.0121538 ], [ 0.0117307, 0.0211423, 0.00741925 ], [ 0.00651647, 0.025967, 0.0188015 ], [ -0.0212919, -0.0473171, -0.0299669 ], [ -0.0562303, -0.0226023, -0.140586 ], [ 0.0779147, 0.0288492, 0.119362 ], [ -0.0216409, -0.0119925, 0.0197189 ], [ 0.0441408, 0.0488916, 0.040435 ], [ -0.0475404, -0.0399413, -0.0373438 ], [ -0.00373025, -0.0121359, 0.00331761 ], [ 0.00805952, -0.024711, 0.00592555 ], [ -0.0113439, 0.0243517, -0.0235636 ], [ 0.00016817, 0.00087305, 0.0147718 ], [ -0.0777409, -0.0351195, -0.0222917 ], [ 0.0699548, 0.050133, 0.0153343 ], [ -0.00020273, -0.0197618, 0.00997925 ], [ -0.0101841, 0.0899661, -0.00954345 ], [ 0.0171739, -0.0338387, 0.0300497 ], [ -0.00377688, -0.0565845, -0.0194573 ], [ -0.0784904, -0.11144, 0.0620726 ], [ 0.0847809, 0.0377707, -0.0707863 ], [ -0.0100937, 0.0734576, 0.00694317 ], [ -0.0250664, 0.00918069, 0.00387737 ], [ 0.0126957, 0.0366274, 0.0192647 ], [ 0.0109643, -0.0505843, -0.0177047 ], [ 0.0538469, 0.00818335, 0.0295625 ], [ -0.0295765, -0.00123992, -0.016189 ], [ -0.026549, -0.00809679, -0.0157947 ], [ -0.046112, -0.0136539, -0.0270192 ], [ 0.0152151, 0.0281157, -0.0135154 ], [ 0.033627, -0.0107608, 0.038778 ], [ -0.00340996, 0.0099578, -0.0227659 ], [ 0.0065769, -0.0232665, 0.0367751 ], [ -0.00155615, 0.0118404, -0.0151886 ], [ 0.00851785, 0.0512611, -0.0490263 ], [ 0.0127953, -0.0128952, 0.0071534 ], [ -0.0189521, -0.0416981, 0.0360166 ], [ -0.08411, 0.0866193, 0.0452694 ], [ 0.0978012, -0.042745, -0.0363157 ], [ -0.0185185, -0.0429361, -0.0140469 ], [ 0.0180328, 0.0104651, 0.0112944 ], [ -0.0147439, 0.00959995, -0.0143848 ], [ -0.00431667, -0.0168958, -0.00181172 ], [ 0.0860523, -0.0495512, 0.0820394 ], [ -0.0530267, 0.0553808, -0.0114734 ], [ -0.0316264, -0.00433296, -0.0736 ], [ -0.0169717, 0.0328323, 0.0561309 ], [ 0.0200829, -0.0172843, -0.0363356 ], [ -0.0044803, -0.0151636, -0.0144695 ], [ 0.00774185, 0.0477329, 0.111702 ], [ 0.00017432, 0.0130071, -0.0845225 ], [ -0.00771721, -0.0579236, -0.0281588 ], [ -0.00856401, 0.0852865, -0.0178821 ], [ 0.0423393, -0.0315701, 0.0134123 ], [ -0.02636, -0.0518839, -0.00067074 ], [ -0.044879, -0.0210498, -0.0032339 ], [ 0.0737786, 0.0290902, 0.00501723 ], [ -0.0278944, -0.0184657, -0.00436192 ], [ -0.0540983, 0.015612, 0.0221783 ], [ 0.0153137, -0.0026043, -0.00165357 ], [ 0.0400103, -0.0181123, -0.0164147 ], [ -0.0255789, -0.0309076, -0.0581906 ], [ 0.0312315, 0.0197842, 0.0422527 ], [ 0.010947, 0.0144358, 0.010506 ], [ 0.0321964, -0.0372172, 0.00734173 ], [ -0.0177671, 0.0144229, 0.016813 ], [ -0.0158366, 0.0212625, -0.0215596 ], [ 0.0585031, -0.0535809, -0.00649504 ], [ 0.00213638, 0.0190119, 0.0508913 ], [ -0.0619801, 0.035862, -0.0438381 ], [ 0.0649121, -0.019602, 0.019708 ], [ -0.0287651, -0.0125336, -0.00013157 ], [ -0.0335131, 0.0290073, -0.0218287 ], [ 0.0549715, 0.0410332, -0.0531722 ], [ -0.00251049, 0.0111826, 0.012121 ], [ -0.0557237, -0.0510726, 0.0385152 ], [ -0.0235895, 0.00526844, -0.128576 ], [ -0.0123144, 0.0135647, 0.0805854 ], [ 0.0325202, -0.0178563, 0.0483722 ], [ 0.0656081, -0.0443455, -0.0678866 ], [ -0.00511734, 0.0159271, -0.00480252 ], [ -0.0521369, 0.029065, 0.0742628 ], [ -0.0462291, -0.0255322, -0.0790428 ], [ 0.0162129, 0.0516009, 0.1044 ], [ 0.0274242, -0.0253418, -0.0260604 ], [ -0.0168795, 0.056434, -0.0411566 ], [ -0.00281853, -0.0432081, -0.00663191 ], [ 0.0248331, -0.0172074, 0.0467881 ], [ 0.00525718, -0.0834031, 0.0378834 ], [ -0.0611227, 0.0480652, -0.0535644 ], [ 0.0559613, 0.0349611, 0.018013 ], [ 0.136858, -0.0313769, 0.0411485 ], [ -0.04874, 0.0281651, -0.0706463 ], [ -0.085167, 0.00259361, 0.0309797 ], [ 0.0128431, -0.0360741, 0.0374738 ], [ 0.00674948, 0.0268226, -0.0146401 ], [ -0.0190596, 0.00560334, -0.0197562 ], [ -0.0185605, 0.0315553, -0.0669254 ], [ -0.00967819, -0.0490747, 0.0837207 ], [ 0.0202022, 0.0167901, -0.0197975 ], [ -0.0574396, -0.00859833, 0.0395257 ], [ 0.0473094, -0.00334896, -0.0293995 ], [ 0.0108061, 0.008835, -0.00917821 ], [ -0.0169946, 0.0236219, -0.00551657 ], [ 0.0188058, -0.0389027, 0.0113106 ], [ -0.00572604, 0.0227015, -0.00257477 ], [ 0.0553393, 0.0577611, 0.00212391 ], [ -0.0269433, -0.0351543, 0.0193716 ], [ -0.0252686, -0.0231154, -0.0248628 ], [ 0.0126441, -0.00349907, -0.0764466 ], [ 0.00219443, 0.0273629, 0.0111533 ], [ -0.0113259, -0.0231917, 0.0630902 ], [ 0.0107973, -0.00409587, -0.018847 ], [ -0.0203167, -0.00762367, 0.0118967 ], [ 0.00931883, 0.0107196, 0.00144023 ], [ 0.0289782, 0.00658405, -0.029208 ], [ -0.0245889, 0.0106456, 0.0226142 ], [ -0.0108186, -0.0161542, 0.00873753 ], [ -0.0060293, -0.0112499, 0.0391825 ], [ -0.0147231, -0.00221791, 0.0352502 ], [ 0.0244483, 0.0135862, -0.0721031 ], [ -0.0425327, 0.0650422, -0.0178383 ], [ 0.0389928, -0.0410428, -0.0142307 ], [ -0.00496608, -0.0310034, 0.029186 ], [ -0.0236948, -0.0286775, -0.0770852 ], [ -0.0388092, 0.0331606, 0.0725452 ], [ 0.0615331, -0.00540096, 0.00461966 ], [ 0.00882512, 0.00108436, -0.0230509 ], [ 0.0151068, 0.0265342, 0.0237635 ], [ -0.0180856, -0.0216683, 0.00357053 ], [ 0.0220146, -0.0801193, 0.0341856 ], [ -0.0238718, 0.0689487, -0.0134212 ], [ 0.00144427, 0.0141934, -0.0197584 ], [ 0.08517, 0.034827, -0.0273804 ], [ -0.07372, -0.0565669, 0.0440602 ], [ -0.00625568, 0.0209645, -0.019317 ], [ 0.042971, -0.0505452, -0.0634237 ], [ -0.0568877, 0.019274, 0.0475399 ], [ 0.0120549, 0.0348182, 0.0194663 ], [ -0.0204877, -0.100105, 0.00390205 ], [ 0.0868517, 0.066547, -0.0413276 ], [ -0.0666728, 0.0312477, 0.0362809 ], [ -0.0599364, -0.072514, 0.0395856 ], [ -0.00029258, 0.0101459, -0.00267929 ], [ 0.0509151, 0.0633293, -0.0311076 ], [ -0.0225349, 0.0281169, -0.00717074 ], [ -0.0271949, 0.0397894, 0.0134366 ], [ 0.0469921, -0.06576, -0.00905019 ], [ 0.0155414, -0.0357696, 0.0618583 ], [ 0.0190968, 0.0136856, -0.060065 ], [ -0.0377597, 0.0236967, 0.00103486 ], [ 0.059122, 0.0023715, 0.0235594 ], [ -0.0361643, -0.00858426, -0.029872 ], [ -0.0243551, 0.0190134, 0.0102185 ] ]
null
[]
null
null
null
-1,103.02525
null
0.06173
0.15657
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:20:02
7534030859412955324592457720986265744491703793616736799609044050452527689262072781039183348831747236933548623884895200277251591276268153117235555766750393
PO_7534030859412955324592457
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
6825569679164254573849641684327525045857464316905292670995105151891671872138335425253618967037600913068039071147472143171609867774540400088792174257506171
CO_6825569679164254573849641
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 23.89634, 0, 0 ], [ -0.000001, 23.89634, 0 ], [ -0.000001, -0.000001, 23.89634 ] ]
[ [ 12.5314, 22.8916, 6.40443 ], [ 12.9245, 22.8661, 4.62765 ], [ 11.0736, 0.185302, 6.57937 ], [ 21.5023, 1.60303, 14.21 ], [ 23.0429, 1.78555, 14.8817 ], [ 20.5001, 3.07813, 14.9169 ], [ 11.5864, 18.8297, 17.487 ], [ 9.97452, 17.8263, 16.948 ], [ 11.9213, 19.6361, 16.1254 ], [ 23.2813, 12.1929, 20.1844 ], [ 23.015, 12.7141, 21.7768 ], [ 21.9499, 11.2314, 19.6188 ], [ 14.3671, 12.0333, 21.0359 ], [ 15.7898, 11.4861, 21.8421 ], [ 14.5588, 14.2155, 21.0847 ], [ 4.89118, 16.1062, 23.4227 ], [ 6.41559, 16.3124, 0.163402 ], [ 3.69665, 16.3736, 1.05647 ], [ 22.7818, 16.0598, 16.899 ], [ 23.2789, 14.9466, 18.2595 ], [ 21.6738, 17.4571, 17.326 ], [ 3.84806, 6.81986, 9.4844 ], [ 2.86171, 8.24229, 9.98115 ], [ 2.47376, 5.53349, 9.27683 ], [ 9.25776, 12.0836, 8.35046 ], [ 8.11951, 11.1352, 8.22447 ], [ 9.18587, 12.434, 10.1553 ], [ 12.5018, 7.32794, 17.9532 ], [ 12.4061, 8.55224, 19.0236 ], [ 10.7712, 7.14002, 17.0275 ], [ 22.0503, 2.6273, 20.5953 ], [ 23.5773, 2.37603, 19.6107 ], [ 22.4258, 3.20849, 22.357 ], [ 14.9285, 9.93653, 9.45829 ], [ 13.6483, 8.71048, 9.43671 ], [ 14.5552, 10.6479, 7.9613 ], [ 13.858, 19.3752, 0.279945 ], [ 14.6588, 18.7162, 1.89354 ], [ 14.8606, 20.85, -0.327973 ], [ 21.5377, 15.9843, 0.479783 ], [ 23.2306, 16.1732, 1.66351 ], [ 21.8913, 17.1066, 23.0417 ], [ 10.046, 0.179532, 20.955 ], [ 11.6263, 1.1939, 20.6891 ], [ 9.95526, 23.1559, 19.3786 ], [ 4.30638, 0.068507, 7.63965 ], [ 5.01624, 22.2729, 6.91324 ], [ 4.11104, 1.14533, 6.00617 ], [ 0.405893, 8.78795, 1.93155 ], [ 1.06507, 10.0285, 0.671478 ], [ 23.9778, 9.69251, 3.40904 ], [ 17.3899, 23.549, 17.5262 ], [ 15.8769, 22.3722, 17.1005 ], [ 18.5255, -0.075494, 16.0143 ], [ 10.0772, 10.6032, 1.5553 ], [ 10.1232, 12.3573, 1.90551 ], [ 8.46425, 9.88325, 2.25175 ], [ 5.11659, 3.32163, 19.9447 ], [ 7.00391, 2.94397, 20.5851 ], [ 4.69156, 4.79427, 21.051 ], [ 18.8813, 16.5295, 12.6178 ], [ 19.5531, 16.0797, 14.1095 ], [ 16.9861, 16.2692, 12.7301 ], [ 0.408824, 10.8993, 10.0865 ], [ 1.68284, 12.1279, 10.4356 ], [ 23.2589, 10.8388, 11.5814 ], [ 3.65619, 1.83627, 15.2507 ], [ 4.68416, 2.90776, 16.3577 ], [ 4.7849, 1.56737, 14.1007 ], [ 0.323817, 2.7344, 9.50828 ], [ 1.52968, 1.38429, 9.30136 ], [ 23.5411, 2.66513, 11.4045 ], [ 19.1279, 5.48714, 15.1461 ], [ 19.6089, 7.14683, 14.6578 ], [ 18.0276, 4.92393, 13.9256 ], [ 10.0595, 3.47277, 4.74503 ], [ 9.76586, 4.74875, 3.97004 ], [ 8.33347, 3.1117, 5.32966 ], [ 21.9837, 12.0402, 5.85398 ], [ 20.54, 12.1675, 6.78116 ], [ 23.0805, 12.3658, 7.11534 ], [ 10.9663, 19.612, 11.8676 ], [ 10.7215, 20.916, 10.6456 ], [ 9.42091, 19.035, 11.7367 ], [ 19.7704, 10.6451, 13.4218 ], [ 18.1503, 10.3644, 12.1767 ], [ 18.9702, 11.2369, 15.0222 ], [ 5.71511, 8.27781, 22.8712 ], [ 6.04064, 9.98236, 21.878 ], [ 7.34907, 7.947, 23.6265 ], [ 14.2084, 3.57872, 21.0765 ], [ 13.4847, 5.10997, 19.9615 ], [ 15.1635, 2.75894, 19.7899 ], [ 19.0355, 10.0066, 18.7638 ], [ 18.1533, 8.80846, 17.8396 ], [ 17.9131, 11.4139, 18.9619 ], [ 14.4917, 13.8217, 14.5917 ], [ 13.991, 12.7883, 16.1367 ], [ 13.0077, 14.4198, 13.9427 ], [ 6.67608, 22.8844, 0.921394 ], [ 7.73921, 23.5976, 23.7964 ], [ 5.23436, 22.0376, 23.857 ], [ 5.58589, 9.55902, 5.13798 ], [ 5.12658, 8.08486, 6.02066 ], [ 5.45462, 8.91808, 3.26384 ], [ 6.66684, 17.2279, 9.36208 ], [ 6.70804, 17.768, 7.77401 ], [ 5.061, 17.8221, 10.1877 ], [ 17.5827, 12.6403, 1.54844 ], [ 18.4351, 13.8951, 0.679884 ], [ 18.7314, 11.8539, 2.63215 ], [ 0.530471, 16.6512, 4.01666 ], [ -0.536764, 18.0831, 5.15927 ], [ -0.38214, 14.7835, 4.48978 ], [ 16.5978, 5.31074, 7.093 ], [ 16.1293, 7.18091, 7.11951 ], [ 16.4248, 4.96808, 5.32809 ], [ 22.8083, 20.5373, 6.32286 ], [ 21.0872, 21.1476, 5.74714 ], [ 21.1279, 20.8368, 9.92657 ], [ 16.036, 16.6263, 19.871 ], [ 14.7035, 16.7028, 18.4293 ], [ 14.9311, 16.7876, 21.4882 ], [ 2.61606, 20.6295, 16.9513 ], [ 2.85416, 22.4567, 16.2753 ], [ 1.12202, 19.8336, 16.0909 ], [ 2.65265, 7.85858, 17.031 ], [ 1.23705, 8.89978, 16.9167 ], [ 2.19083, 6.6171, 18.3393 ], [ 1.74666, 16.7937, 11.8873 ], [ -1.43064, 17.8271, 10.5764 ], [ 1.17226, 16.4635, 13.5126 ], [ 10.2998, 6.86265, 9.69196 ], [ 10.1268, 5.39313, 8.47214 ], [ 9.89373, 8.44906, 8.82966 ], [ 6.29239, 12.0185, 17.9079 ], [ 5.66265, 13.256, 16.701 ], [ 5.87871, 10.4766, 16.962 ], [ 6.00909, 17.43, 18.3458 ], [ 4.68416, 18.6838, 18.3245 ], [ 5.50286, 16.4069, 19.8968 ], [ 2.3529, 20.9439, 22.5503 ], [ 2.11258, 19.2156, 21.8754 ], [ 2.60507, 21.9045, 20.8962 ], [ 7.93297, 6.61663, 14.7146 ], [ 7.5836, 5.88469, 13.1694 ], [ 6.54547, 7.08571, 14.9071 ], [ 0.327098, 3.99982, 1.65263 ], [ 0.032823, 5.55445, 1.49685 ], [ 23.1834, 3.19714, 2.98102 ], [ 7.65479, 1.51966, 11.6311 ], [ 7.05843, 1.15317, 9.68733 ], [ 8.18171, 3.17092, 11.7204 ], [ 15.1641, 3.72127, 12.3058 ], [ 13.8468, 4.75954, 12.6937 ], [ 14.999, 3.30645, 10.401 ], [ 16.7447, 0.149485, 2.22322 ], [ 18.2464, 22.8652, 2.91936 ], [ 17.233, 1.79159, 2.75576 ], [ 16.726, 14.248, 7.0334 ], [ 15.8568, 14.5768, 5.48881 ], [ 16.4154, 15.5476, 8.23532 ], [ 21.0419, 2.35158, 4.99816 ], [ 22.0643, 2.13405, 6.50909 ], [ 20.6878, 4.27254, 4.97192 ], [ 10.1121, 15.8781, 1.90956 ], [ 10.8137, 16.724, 0.635218 ], [ 10.9522, 16.6997, 3.45878 ], [ 13.1278, 6.52261, 1.51559 ], [ 13.2308, 8.39225, 0.950444 ], [ 12.8428, 5.31877, 0.017463 ], [ 12.4191, 15.9356, 7.63096 ], [ 12.2178, 17.1926, 9.06191 ], [ 11.309, 14.462, 8.07616 ], [ 19.9307, 21.8424, 10.451 ], [ 21.3027, 22.4204, 11.6232 ], [ 18.9744, 20.5684, 11.4773 ], [ 5.21406, 2.88545, 3.62371 ], [ 6.25845, 1.92922, 2.62954 ], [ 3.67075, 3.47164, 2.76018 ], [ 20.8025, 20.6924, 20.379 ], [ 21.1801, 22.0314, 21.0515 ], [ 18.9931, 20.3886, 20.9337 ], [ 17.7553, 18.9453, 4.22841 ], [ 18.8796, 17.7324, 3.55955 ], [ 17.0028, 18.3173, 5.8801 ], [ 8.03405, 20.0905, 4.87093 ], [ 9.44996, 20.2658, 5.45428 ], [ 7.82346, 21.1909, 3.59138 ], [ 9.75059, 12.0652, 13.0317 ], [ 10.3126, 10.5679, 13.9868 ], [ 9.58994, 13.7876, 19.7885 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
2304496301728558130324688989535787697903535863208440080550996869263576845035105266705508320951885171067439487099015518078063346127502052814625854267260108
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.0303747, 0.00966806, 0.011698 ], [ 0.00375587, 0.00766973, 0.00153821 ], [ 0.0367113, -0.020335, -0.0100873 ], [ -0.0684264, -0.0159815, -0.0343762 ], [ 0.0783357, 0.00413201, 0.0398609 ], [ 0.0140915, -0.00306467, -0.00875274 ], [ -0.0809222, -0.111076, 0.107421 ], [ 0.043185, 0.0332538, 0.0251656 ], [ 0.034222, 0.078293, -0.134154 ], [ 0.0674194, 0.00821076, -0.0575723 ], [ -0.0197354, 0.0251872, 0.0736689 ], [ -0.0423472, -0.0289618, -0.00980369 ], [ -0.0525989, 0.0951378, -0.0375062 ], [ 0.043448, -0.0175343, 0.0399296 ], [ 0.00497103, -0.104619, -0.0115124 ], [ -0.134534, -0.0117308, 0.0052502 ], [ 0.0995954, 0.0144692, 0.0463862 ], [ 0.034303, -0.00750603, -0.0414153 ], [ -0.00588122, 0.0182805, -0.0295501 ], [ -0.0106356, 0.00150937, 0.0107657 ], [ 0.0113937, -0.0139801, 0.0198025 ], [ -0.0159073, -0.0304831, -0.00507897 ], [ -0.00547099, 0.0129635, 0.00086235 ], [ 0.0235149, 0.0112223, 0.00427689 ], [ 0.248861, 0.193359, 0.03348 ], [ -0.264133, -0.20311, -0.0528088 ], [ 0.00810782, 0.00525849, 0.0154401 ], [ -0.0396183, -0.1123, -0.120391 ], [ -0.0113322, 0.11417, 0.0919947 ], [ 0.0489218, 0.00439882, 0.0271529 ], [ 0.00262695, 0.00658784, 0.0108249 ], [ -0.00609413, 0.00391093, 0.0208815 ], [ 0.00969374, -0.0137509, -0.0315386 ], [ 0.0271965, -0.0270359, 0.0505634 ], [ -0.0213728, -0.027092, 0.0209253 ], [ -0.00527981, 0.0553531, -0.0638146 ], [ 0.0258813, -0.00337681, 0.0162451 ], [ -0.00465078, 0.0273215, -0.0371067 ], [ -0.0165052, -0.0237373, 0.0215976 ], [ 0.0251685, -0.0151241, 0.0104181 ], [ -0.0407237, 0.00949711, -0.00491695 ], [ -0.00432097, 0.016624, -0.0172185 ], [ 0.023877, 0.0181796, -0.0239098 ], [ -0.0193142, -0.00656358, 0.0165989 ], [ -0.00616274, -0.00465128, 0.00952361 ], [ 0.0264447, -0.0300917, -0.0496747 ], [ -0.0253627, 0.0484505, 0.0218809 ], [ 0.0123436, -0.0229847, 0.0327731 ], [ 0.0190196, 0.019462, -0.0530652 ], [ -0.0112983, -0.0258596, 0.0264328 ], [ -0.00790311, 0.0185799, 0.0264349 ], [ -0.0339837, -0.0269341, -0.03502 ], [ 0.0551344, 0.0392489, 0.00351263 ], [ -0.0298179, -0.0113369, 0.0331767 ], [ -0.032243, -0.0383962, 0.00082625 ], [ -0.00622335, 0.022851, 0.00592419 ], [ 0.0432638, 0.0295984, -0.00210074 ], [ 0.0638385, 0.0161903, 0.0483568 ], [ -0.0666963, 0.00576001, -0.0274507 ], [ 0.00825051, -0.0218118, -0.0175596 ], [ -0.0745822, 0.0386429, -0.0786176 ], [ 0.0317427, -0.027098, 0.0698066 ], [ 0.0454909, -0.00363232, 0.00607659 ], [ 0.00355793, -0.00575225, 0.0104825 ], [ 0.00349455, 0.0120126, 0.00378948 ], [ -0.00341664, 0.00315009, -0.00357483 ], [ -0.0790315, 0.0311648, 0.103405 ], [ -0.020158, -0.00771155, 0.0102568 ], [ 0.0907632, -0.0322492, -0.116005 ], [ -0.031028, 0.00366129, 0.0618036 ], [ 0.00729757, -0.0065137, -0.00007945 ], [ 0.0201234, 0.00075261, -0.0683093 ], [ 0.0215833, 0.012287, 0.0481539 ], [ 0.0117562, 0.0143753, -0.0105726 ], [ -0.0478015, -0.0134171, -0.0410098 ], [ 0.0180395, -0.23101, 0.160216 ], [ -0.0325267, 0.238546, -0.149536 ], [ 0.0148445, -0.00223571, -0.00463006 ], [ 0.00061158, -0.00941377, -0.0829208 ], [ -0.0661532, 0.006053, 0.0215642 ], [ 0.0622052, 0.00319058, 0.0563992 ], [ 0.102353, 0.0458497, 0.00168065 ], [ 0.0173885, 0.0166373, -0.00376378 ], [ -0.11598, -0.0628693, 0.00049688 ], [ -0.0782673, -0.0110584, -0.0236815 ], [ 0.0607824, 0.0160265, 0.0446018 ], [ 0.0175258, -0.00561342, -0.0303199 ], [ 0.0167583, 0.0542755, -0.0277858 ], [ -0.0129729, -0.058789, 0.0331829 ], [ -0.00431441, 0.00079808, -0.0112435 ], [ -0.0372891, 0.046694, -0.0407214 ], [ 0.0199597, -0.0447945, 0.029601 ], [ 0.0183245, -0.0102383, -0.00238719 ], [ 0.0141715, 0.0276667, 0.0125332 ], [ -0.0193938, -0.0336414, -0.0125137 ], [ -0.00581056, 0.00168189, 0.0030851 ], [ 0.047631, -0.0364956, 0.0678676 ], [ 0.011144, 0.027578, -0.0410976 ], [ -0.0552365, 0.00865888, -0.0232875 ], [ -0.106906, -0.0683134, 0.0699466 ], [ 0.0872984, 0.0459816, -0.0931339 ], [ 0.0245328, 0.0154944, 0.017757 ], [ 0.00599047, -0.00731067, -0.0824717 ], [ -0.0104216, -0.0203726, 0.0213646 ], [ -0.00723083, 0.0242247, 0.061483 ], [ -0.0284287, -0.0143867, 0.115867 ], [ -0.00268382, 0.0310451, -0.0907948 ], [ 0.0271932, -0.0161376, -0.0216051 ], [ -0.0517498, -0.0227527, 0.00371286 ], [ 0.0326689, 0.0307822, -0.0142344 ], [ 0.0213167, -0.00748138, 0.012356 ], [ -0.043535, -0.0720248, 0.0330176 ], [ 0.024654, -0.00184092, -0.0184981 ], [ 0.0367246, 0.0781272, -0.00991653 ], [ -0.00677268, 0.0501537, -0.00611244 ], [ 0.0140033, -0.0459431, 0.00958163 ], [ -0.00708081, -0.00678162, -0.00368799 ], [ -0.0474642, -0.00190289, 0.0134696 ], [ 0.0415909, -0.0177733, 0.0101721 ], [ 0.102974, -0.107072, -0.116332 ], [ -0.0660668, -0.00078056, 0.00593972 ], [ 0.0333839, 0.00625105, 0.0384005 ], [ 0.0311514, 0.0286701, -0.0375294 ], [ -0.0322509, 0.040847, -0.0332192 ], [ -0.00520824, -0.0442064, 0.0143413 ], [ 0.0350393, 0.0187319, 0.0191003 ], [ 0.016087, -0.0355639, 0.0163507 ], [ -0.0229243, 0.020427, -0.00063611 ], [ 0.00871061, 0.0174238, -0.0189251 ], [ -0.0455107, 0.0267521, -0.0636878 ], [ 0.0646028, -0.0228306, 0.0130606 ], [ -0.0172845, -0.00823416, 0.0401599 ], [ -0.00003103, -0.0303581, -0.0223803 ], [ 0.00667113, 0.0432824, 0.0181614 ], [ 0.00175336, -0.0175321, 0.00277261 ], [ -0.00941789, -0.00512172, -0.0143185 ], [ 0.0114513, 0.0081026, 0.0131894 ], [ 0.0098453, 0.00504833, 0.0180014 ], [ -0.00378825, -0.0409229, 0.0405997 ], [ 0.00265319, 0.00775476, -0.0129105 ], [ 0.0142562, 0.0236895, -0.0318091 ], [ 0.00745112, 0.00377007, -0.0548384 ], [ 0.00633312, 0.0258363, 0.0149976 ], [ -0.0116216, -0.0227372, 0.0401633 ], [ 0.31102, -0.100105, -0.0213577 ], [ 0.0175933, -0.0159081, -0.0471447 ], [ -0.330556, 0.124148, 0.0755008 ], [ 0.0403112, -0.199082, 0.0106512 ], [ -0.0332894, 0.184476, -0.00891596 ], [ 0.00366909, 0.00398033, -0.0123939 ], [ -0.0300842, -0.062066, -0.0680482 ], [ 0.00745742, 0.0158661, 0.0719866 ], [ 0.0166012, 0.0387366, -0.0078946 ], [ 0.0401042, -0.0530718, -0.0648115 ], [ -0.0463945, 0.0349062, 0.00935851 ], [ 0.0071541, 0.0190657, 0.0534471 ], [ 0.0505963, -0.0585133, 0.0218213 ], [ -0.061775, 0.0481778, -0.0252478 ], [ 0.00361767, 0.004457, -0.0001678 ], [ 0.038915, -0.0190576, -0.00369358 ], [ -0.00534429, 0.00391544, 0.0028572 ], [ -0.0121408, -0.00531509, -0.00316887 ], [ -0.00633368, 0.0575196, 0.0010476 ], [ -0.00331076, 0.00082905, 0.00339668 ], [ 0.00449565, -0.0571336, 0.011043 ], [ -0.00853268, -0.0241753, 0.10579 ], [ 0.0377908, 0.0480572, -0.0701643 ], [ -0.0315978, -0.0272665, -0.0363044 ], [ -0.00212239, 0.0151498, -0.0412547 ], [ -0.0112514, -0.0606893, 0.00969375 ], [ 0.0185981, 0.040524, 0.0390587 ], [ -0.0273656, 0.0236174, 0.037226 ], [ -0.00449003, -0.0287193, -0.0315924 ], [ 0.0154469, 0.0271671, -0.0127284 ], [ -0.0726493, 0.0617448, 0.0932572 ], [ -0.0283018, 0.040613, 0.0185445 ], [ -0.00353852, 0.0107889, -0.00148546 ], [ -0.0483063, 0.0552289, 0.0417317 ], [ 0.0150972, -0.0394998, -0.0431816 ], [ 0.00887516, -0.00918915, -0.00337958 ], [ -0.1045, -0.23184, -0.0830972 ], [ 0.064593, 0.216702, 0.101879 ], [ 0.0463762, 0.00653336, -0.0203054 ], [ -0.041956, 0.00769601, 0.0414018 ], [ 0.0151659, -0.0186911, -0.00204337 ], [ 0.0271667, 0.0125023, -0.0487168 ], [ -0.217327, -0.0763659, -0.0222221 ], [ 0.226735, 0.0278535, 0.0953614 ], [ -0.0139124, 0.0477054, -0.0674025 ], [ 0.00349456, -0.00921114, 0.0285195 ], [ -0.00885734, 0.0158413, -0.0178738 ], [ -0.0104366, -0.00946382, -0.0132291 ] ]
null
[]
null
null
null
-1,102.55802
null
0.069842
0.361082
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:52:37
5282670077278765905033426165452024819154266551415304907553098780979264737303528094564198597439565344019308272995566681372235694414366596201624944481530121
PO_5282670077278765905033426
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
6916194438906098026542754312372999652609584040621073169884358719757715362905187255553825248617461568766757417904542167422369065902568826785695210047217668
CO_6916194438906098026542754
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.34312, 0, 0 ], [ -0.000001, 24.34312, 0 ], [ -0.000001, -0.000001, 24.34312 ] ]
[ [ 19.8321, 2.72122, -31.9551 ], [ 20.7014, 2.90449, -30.2737 ], [ 18.9342, 1.03976, -31.5856 ], [ 44.4658, 42.3295, 10.7139 ], [ 46.5343, 42.2952, 10.4294 ], [ 43.9697, 43.9632, 9.81122 ], [ 13.7703, -2.6374, 21.0444 ], [ 12.0373, -3.28088, 20.1006 ], [ 15.0566, -2.76622, 19.9294 ], [ -5.99777, -6.96611, -2.10619 ], [ -6.0046, -5.47219, -3.4882 ], [ -4.41668, -7.11452, -1.31482 ], [ 5.49275, 31.6079, 21.6989 ], [ 6.44004, 32.9462, 21.0885 ], [ 6.20792, 29.8228, 21.2797 ], [ 2.57558, 17.1857, 7.99104 ], [ 2.63547, 15.1699, 7.79541 ], [ 3.93036, 17.8611, 6.74957 ], [ 38.8981, 22.8747, 12.8737 ], [ 40.0783, 22.6517, 11.4302 ], [ 38.0841, 21.2158, 13.107 ], [ -1.03681, -24.2085, 12.0997 ], [ -1.0852, -26.1938, 12.6155 ], [ -2.54893, -23.4426, 12.8214 ], [ 32.3584, -38.0538, 18.8202 ], [ 33.692, -38.9872, 18.0683 ], [ 33.2578, -36.9366, 19.9073 ], [ 7.39192, -24.7553, -22.9349 ], [ 9.13251, -24.9538, -23.3903 ], [ 7.17204, -23.0576, -22.6033 ], [ -11.2754, 2.67422, 5.29246 ], [ -13.0843, 3.47318, 4.66413 ], [ -11.211, 1.10468, 4.23597 ], [ -11.3386, 34.7925, 49.317 ], [ -11.4074, 35.5196, 47.7813 ], [ -13.1078, 35.3871, 49.8468 ], [ 12.7914, -30.6499, -19.6831 ], [ 14.4719, -31.2787, -19.1241 ], [ 11.6973, -30.5636, -18.2185 ], [ 25.0988, 18.6987, 36.7332 ], [ 26.1344, 17.8556, 35.3621 ], [ 25.2462, 17.4327, 38.256 ], [ -2.97271, 4.40456, -2.85041 ], [ -1.33343, 5.42824, -2.98698 ], [ -2.7841, 3.41057, -1.19928 ], [ -26.1781, 19.4714, 29.9758 ], [ -24.8134, 19.0971, 31.0784 ], [ -26.1985, 21.4577, 30.2534 ], [ -32.9749, 12.4957, 20.9972 ], [ -33.0403, 12.6127, 19.029 ], [ -32.4847, 14.2478, 21.7536 ], [ -16.3792, 59.0984, -21.6063 ], [ -16.3122, 59.4891, -19.7959 ], [ -18.0291, 59.9387, -21.9193 ], [ 66.545, 22.1391, 41.8767 ], [ 65.7182, 21.914, 40.5041 ], [ 67.7658, 20.7699, 41.7467 ], [ 56.0151, -19.8667, 3.44067 ], [ 54.2556, -20.2294, 4.03037 ], [ 56.097, -17.8601, 2.6521 ], [ 33.9174, 17.9259, -14.9552 ], [ 32.9478, 16.3895, -15.0507 ], [ 35.1541, 17.3914, -13.6558 ], [ -10.5566, 6.3332, 61.1824 ], [ -11.4968, 4.79843, 60.508 ], [ -8.77975, 5.77121, 61.7446 ], [ 7.98859, 2.92007, -3.06428 ], [ 9.57434, 2.40822, -3.30392 ], [ 7.23061, 1.61528, -3.99689 ], [ 41.3456, 6.55336, 21.9997 ], [ 41.1629, 8.10559, 21.6629 ], [ 42.931, 6.25421, 21.5422 ], [ 2.79753, 60.7842, 30.4857 ], [ 1.56288, 59.9106, 31.3189 ], [ 2.98852, 60.3281, 28.8643 ], [ 9.74553, 36.2444, 7.83423 ], [ 8.51615, 35.0418, 8.79519 ], [ 11.273, 35.6429, 8.47766 ], [ -14.563, 19.315, 18.2162 ], [ -16.379, 20.2084, 17.997 ], [ -14.8836, 17.6916, 18.9791 ], [ 26.9734, 34.5993, 49.4897 ], [ 25.9649, 35.7117, 48.4144 ], [ 27.9885, 33.7303, 48.0092 ], [ 11.8729, 31.4513, 17.3501 ], [ 12.3218, 31.1454, 15.5628 ], [ 11.9687, 29.8806, 18.2836 ], [ -2.98379, -20.8753, 26.2681 ], [ -4.79977, -20.7279, 26.8663 ], [ -2.37967, -22.2637, 27.3125 ], [ 4.39489, 16.6539, -3.94848 ], [ 5.63338, 15.4921, -4.65264 ], [ 3.08198, 15.5557, -2.7552 ], [ 2.4124, 1.69901, 16.1054 ], [ 0.86672, 1.42923, 14.8736 ], [ 1.8379, 3.37286, 17.3165 ], [ -35.6801, 51.2523, -27.9593 ], [ -35.048, 49.6886, -27.4922 ], [ -34.8438, 52.6499, -27.3298 ], [ 4.02227, 50.113, -17.3978 ], [ 4.49357, 50.3797, -15.7264 ], [ 5.00952, 48.6212, -17.7028 ], [ -31.2915, 36.0102, 4.34091 ], [ -32.524, 35.9943, 3.06705 ], [ -29.6561, 35.0329, 4.17704 ], [ 20.7173, 34.2245, 12.3113 ], [ 20.0185, 35.8263, 12.5071 ], [ 21.3773, 33.8202, 10.4252 ], [ -13.3505, -22.2235, 10.8758 ], [ -12.7461, -22.4455, 9.14741 ], [ -12.2161, -23.0828, 12.0472 ], [ -47.227, 6.30869, 18.9496 ], [ -47.9223, 8.22484, 18.1867 ], [ -45.837, 7.04005, 19.9142 ], [ -18.9243, -15.5059, 34.7947 ], [ -18.8958, -17.4694, 34.9588 ], [ -20.2492, -15.4331, 33.4167 ], [ 17.3867, 16.4689, 30.1124 ], [ 18.7315, 17.6334, 29.9716 ], [ 17.6521, 14.7184, 29.6288 ], [ -18.7995, -1.41815, 43.4774 ], [ -19.4205, -2.05638, 44.9436 ], [ -20.2494, -0.641902, 42.2385 ], [ 42.9193, 2.78154, 32.2484 ], [ 42.6333, 3.36718, 34.1892 ], [ 41.4843, 2.841, 31.6016 ], [ -7.36647, -34.5813, -12.1881 ], [ -5.97027, -33.341, -12.8072 ], [ -7.98672, -35.7368, -13.5012 ], [ 54.101, -20.7076, -12.3082 ], [ 55.8105, -21.2989, -12.7743 ], [ 53.4432, -21.1854, -10.706 ], [ 17.2534, -2.25611, 8.66303 ], [ 17.8142, -0.542594, 8.09378 ], [ 15.974, -2.8466, 7.33408 ], [ -38.0512, -9.4174, 45.4064 ], [ -36.3492, -10.1972, 45.2127 ], [ -38.2329, -9.18077, 47.1425 ], [ 4.84541, -12.5805, -9.77383 ], [ 6.16658, -13.2129, -8.59597 ], [ 5.54772, -13.1665, -11.4619 ], [ 19.676, 17.5291, 16.097 ], [ 19.0397, 17.444, 14.2446 ], [ 21.5964, 17.2727, 16.0531 ], [ 12.3524, 18.3932, -10.3939 ], [ 13.204, 16.756, -10.0327 ], [ 11.0142, 18.5334, -9.03489 ], [ 23.1171, 49.276, 30.4057 ], [ 21.9805, 49.3201, 32.1605 ], [ 25.1156, 49.4283, 31.0385 ], [ -0.785439, 8.35116, 8.09166 ], [ -1.24721, 6.51929, 7.98499 ], [ -1.52348, 8.73635, 6.36263 ], [ 12.41, -25.9273, 26.2769 ], [ 12.3879, -27.2474, 27.1029 ], [ 13.1922, -26.5011, 24.7524 ], [ -0.574675, 18.4384, 49.0382 ], [ 0.764674, 19.6075, 48.5051 ], [ -1.1062, 19.2191, 51.0047 ], [ 33.5833, 40.0802, 1.94004 ], [ 35.257, 40.902, 2.26996 ], [ 34.0302, 38.4897, 2.68438 ], [ 24.6223, 16.1334, -31.7788 ], [ 24.6849, 14.5359, -32.1783 ], [ 25.5032, 16.381, -30.2486 ], [ -20.0108, 44.8532, -0.183179 ], [ -18.9078, 43.5732, -0.316753 ], [ -19.0609, 46.4048, 0.127772 ], [ 5.97077, -27.8359, 30.8428 ], [ 7.32759, -28.2634, 32.1536 ], [ 6.87864, -27.851, 29.3336 ], [ -2.17963, 33.0433, 2.80766 ], [ -0.381186, 33.8497, 2.37383 ], [ -2.58237, 31.1473, 2.51554 ], [ -9.66273, -14.1737, 8.77095 ], [ -10.2186, -15.9827, 9.40083 ], [ -8.9887, -14.5274, 7.06742 ], [ -5.66408, 4.9018, 12.4823 ], [ -5.05258, 6.43809, 12.3515 ], [ -5.54885, 4.29538, 14.2 ], [ 24.0657, -10.5337, -1.2615 ], [ 23.3653, -10.476, -2.93479 ], [ 24.1404, -8.82458, -0.281486 ], [ 24.4583, 10.7112, 40.1479 ], [ 23.22, 9.87837, 38.9823 ], [ 26.1389, 11.0048, 39.5777 ], [ 16.6054, 29.3723, 51.3212 ], [ 15.261, 28.4891, 52.2463 ], [ 16.3032, 29.9215, 49.5667 ], [ -10.1624, 12.0317, 16.0069 ], [ -9.47512, 12.6061, 14.7316 ], [ -9.89386, 10.4161, 15.8552 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
192407295767953436237904628406110720422487442307592760349735182384864276112634350917675404922190506310092370186511219093193773239705107424536270783708983
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.00808055, -0.0491016, 0.0362621 ], [ -0.0102259, 0.0148645, -0.0213401 ], [ 0.0161529, 0.0334922, -0.014103 ], [ 0.0703826, 0.0365388, -0.0338547 ], [ -0.0786269, 0.00221235, 0.0262231 ], [ 0.0024996, -0.0421545, 0.018959 ], [ -0.122979, -0.0140353, 0.0269114 ], [ 0.0657364, 0.0177907, 0.0276396 ], [ 0.0531797, -0.00597501, -0.0511854 ], [ -0.0356328, 0.0529244, -0.0604117 ], [ 0.00845841, -0.0646922, 0.0608702 ], [ 0.0245138, 0.00879795, 0.00387975 ], [ -0.0302113, -0.0581655, 0.0225984 ], [ 0.0361652, 0.0195703, -0.0286655 ], [ 0.00271044, 0.0450832, 0.012201 ], [ 0.0338113, -0.059254, -0.0380712 ], [ 0.00015943, 0.0706499, -0.0049898 ], [ -0.0348083, -0.0125334, 0.0379328 ], [ 0.00794267, -0.00326514, -0.00707432 ], [ -0.0163184, -0.00067231, 0.0141938 ], [ 0.0046625, 0.00979302, -0.00005079 ], [ -0.0122985, -0.0676816, 0.0238113 ], [ 0.0033371, 0.0747207, -0.0197608 ], [ 0.00775229, -0.00876155, -0.00102276 ], [ -0.0137693, 0.00557002, 0.0031875 ], [ 0.0167159, -0.0216269, -0.00911542 ], [ 0.00398108, 0.0182743, 0.00493317 ], [ -0.00013991, -0.0439483, -0.00109137 ], [ 0.00576924, -0.00080178, 0.00185146 ], [ -0.00341121, 0.049545, 0.00549606 ], [ -0.0762809, 0.00310919, -0.0340482 ], [ 0.067053, -0.029117, 0.0248421 ], [ -0.0043347, 0.0184688, 0.0110623 ], [ -0.0591925, -0.00233668, 0.0817907 ], [ 0.0211687, 0.0252852, -0.0773268 ], [ 0.0417296, -0.0296326, 0.0022141 ], [ 0.00435307, 0.00959919, 0.00489568 ], [ -0.00339952, 0.00111207, -0.00330983 ], [ 0.00298723, -0.0061046, -0.00006465 ], [ 0.0187537, -0.0563937, 0.0176942 ], [ -0.0117224, 0.0235292, 0.0183678 ], [ -0.0048572, 0.0448674, -0.0384945 ], [ 0.0522195, -0.00016555, 0.0153065 ], [ -0.0363015, -0.0278658, -0.00369594 ], [ -0.00710214, 0.0262125, -0.0266124 ], [ -0.0124028, 0.0740344, -0.00558895 ], [ 0.0186967, -0.0188147, 0.00474622 ], [ -0.00131039, -0.048314, -0.0159239 ], [ -0.00059029, 0.0504981, -0.024404 ], [ 0.00250466, 0.00352854, 0.0521145 ], [ -0.00130283, -0.0478536, -0.0315708 ], [ -0.0363034, 0.0195276, 0.0189469 ], [ 0.0177711, -0.00826181, -0.00467504 ], [ 0.0214278, -0.017246, -0.0138928 ], [ 0.0848797, 0.0170189, 0.131864 ], [ -0.0897144, -0.0140344, -0.134788 ], [ 0.00133446, -0.00300801, -0.00095918 ], [ -0.0149174, 0.0773549, -0.0236231 ], [ 0.0315176, 0.014084, -0.00634087 ], [ -0.0101477, -0.0864295, 0.0349979 ], [ 0.0121959, -0.0186159, 0.01326 ], [ -0.00366492, 0.00047219, -0.0090497 ], [ -0.00989025, 0.0222982, -0.00800263 ], [ 0.0129068, -0.0316306, 0.00295407 ], [ 0.0167344, 0.0263816, 0.0140978 ], [ -0.0418693, 0.00801837, -0.0246776 ], [ -0.0812729, 0.0308065, 0.0133308 ], [ 0.104506, -0.00607427, -0.00336408 ], [ -0.0336504, -0.0231381, -0.0137797 ], [ -0.0780264, -0.133118, 0.0567037 ], [ -0.0355513, 0.174152, -0.0308816 ], [ 0.0988494, -0.037101, -0.0221404 ], [ 0.0380402, 0.057284, 0.0639213 ], [ -0.0385422, -0.0340436, 0.0150617 ], [ -0.00170265, -0.0259494, -0.0759651 ], [ -0.0787101, -0.0281766, 0.0228043 ], [ 0.026137, 0.0365884, -0.0275777 ], [ 0.044025, -0.00661089, 0.00454171 ], [ -0.0664112, 0.0350746, -0.0126926 ], [ 0.0583729, -0.0238481, 0.0138441 ], [ 0.00410917, -0.0023208, 0.00776033 ], [ 0.0320665, -0.0158871, -0.0514184 ], [ -0.00694771, 0.0114785, 0.0101961 ], [ -0.0226309, 0.00353023, 0.0532458 ], [ -0.00050187, 0.00279194, -0.00778227 ], [ -0.00301289, -0.00471118, 0.0162358 ], [ -0.00014831, 0.00484431, -0.0111319 ], [ -0.0239395, -0.0142322, 0.0210274 ], [ 0.0149128, 0.00733628, -0.0154201 ], [ 0.00772866, 0.0088432, 0.00343123 ], [ -0.0480497, -0.0467667, 0.0429099 ], [ -0.0139364, 0.00005799, 0.00814045 ], [ 0.0602915, 0.0368293, -0.0459249 ], [ -0.0625056, 0.0549225, 0.0139093 ], [ 0.0487731, 0.0039531, 0.0352097 ], [ 0.0222955, -0.0563181, -0.0457778 ], [ -0.0469421, 0.0107023, -0.032775 ], [ 0.0227533, -0.0345064, 0.0119893 ], [ 0.0321785, 0.023725, 0.0203 ], [ -0.00946228, -0.00343119, -0.0292973 ], [ -0.00030302, 0.019992, 0.0426645 ], [ -0.00128866, -0.0155019, -0.0134428 ], [ 0.0493629, -0.00727992, 0.0432034 ], [ -0.00569201, -0.0178407, -0.0322561 ], [ -0.0421745, 0.014303, -0.0219843 ], [ 0.03583, -0.061324, -0.0556944 ], [ -0.0187106, 0.0320272, -0.00610826 ], [ -0.0164926, 0.0245314, 0.061912 ], [ 0.00199872, 0.00992713, -0.00541602 ], [ 0.00040593, -0.00288772, 0.0135994 ], [ -0.00150416, -0.0134153, -0.0117426 ], [ -0.038121, 0.0870455, -0.0275422 ], [ 0.0191865, -0.077843, 0.011215 ], [ 0.0100925, -0.0157071, 0.00473425 ], [ -0.028287, -0.0576957, -0.0486903 ], [ 0.00437786, 0.0463053, 0.0144524 ], [ 0.0296665, 0.00919501, 0.0309136 ], [ -0.0325824, 0.0061251, 0.00953622 ], [ 0.0210931, -0.004355, -0.00341576 ], [ 0.0126819, -0.00019526, -0.0047008 ], [ -0.00694401, 0.04786, -0.105577 ], [ -0.0357708, -0.0264641, 0.0509917 ], [ 0.0416608, -0.022784, 0.0455875 ], [ 0.166323, -0.00250303, 0.146866 ], [ 0.0156076, -0.0110853, -0.0557505 ], [ -0.185505, 0.0164745, -0.0895301 ], [ 0.0267021, 0.0134641, -0.0129352 ], [ -0.0424655, -0.0308433, -0.00296832 ], [ 0.0113715, 0.0160293, 0.00052293 ], [ 0.0250381, 0.0103777, -0.0474692 ], [ -0.0194163, 0.00134938, 0.0253297 ], [ 0.0011626, -0.013657, 0.0178299 ], [ -0.025763, 0.00302775, -0.0489606 ], [ -0.00331836, -0.0167851, 0.00723959 ], [ 0.0358278, 0.0130415, 0.0358676 ], [ 0.0237461, -0.0223127, -0.0392102 ], [ -0.0174302, 0.0106277, -0.00204154 ], [ -0.0113017, 0.00893497, 0.0392575 ], [ 0.0431985, -0.0139005, -0.018582 ], [ -0.0219405, 0.0136216, -0.00697387 ], [ -0.0251185, 0.00618967, 0.0334023 ], [ 0.0190571, -0.00255613, -0.0453524 ], [ 0.0295912, 0.00808423, 0.0555406 ], [ -0.0473297, 0.00250915, -0.00012098 ], [ -0.00665113, -0.0387913, 0.0190112 ], [ -0.00899193, 0.0290857, -0.00596715 ], [ 0.0225742, 0.0038048, -0.0144272 ], [ 0.0217885, -0.00697483, 0.0943821 ], [ 0.0539279, 0.00571873, -0.0733075 ], [ -0.0661616, -0.00301528, -0.0208952 ], [ -0.0332037, -0.0309149, -0.0364519 ], [ 0.0157222, 0.0251725, 0.0124554 ], [ 0.0116752, 0.00235861, 0.0151324 ], [ 0.00769988, 0.184981, -0.118452 ], [ -0.00787409, -0.196176, 0.134318 ], [ 0.0085695, 0.00747402, -0.0195602 ], [ -0.0176465, 0.0446663, 0.0736263 ], [ -0.00233363, -0.0117043, 0.00542496 ], [ 0.0215402, -0.038404, -0.0674808 ], [ 0.0339355, 0.00588808, -0.00633695 ], [ -0.0251862, 0.00352817, 0.00348568 ], [ -0.0127048, -0.00590097, 0.00294198 ], [ -0.0168685, 0.115471, 0.00995238 ], [ 0.00223123, -0.128023, -0.0269498 ], [ 0.0189627, 0.00803562, 0.0101496 ], [ -0.0595673, 0.0607457, -0.00123818 ], [ 0.0500593, -0.0588501, -0.00794208 ], [ 0.00369573, -0.00511705, 0.00893452 ], [ 0.0234876, -0.00917912, 0.0563587 ], [ -0.032562, 0.00630293, -0.0258418 ], [ 0.0138532, 0.00245549, -0.0343705 ], [ 0.0262855, 0.0070746, 0.00932391 ], [ -0.0574684, -0.0519312, 0.00011587 ], [ 0.0316352, 0.042008, -0.00204519 ], [ -0.0143775, -0.0690175, -0.00170454 ], [ 0.0218013, 0.0585053, -0.0066275 ], [ -0.00335921, 0.0135109, 0.0160993 ], [ -0.0522163, -0.106285, -0.00511262 ], [ 0.045935, 0.111352, -0.00439788 ], [ 0.0145396, -0.00641015, 0.0166227 ], [ 0.0177425, 0.0137806, 0.013605 ], [ -0.00614378, 0.0100248, 0.00788594 ], [ -0.0129945, -0.0191878, -0.0285874 ], [ -0.045596, -0.0132216, 0.024049 ], [ 0.0264859, 0.0184274, 0.00511721 ], [ 0.0215272, -0.00727916, -0.0224368 ], [ 0.012975, -0.0019341, 0.00084299 ], [ 0.00014247, 0.0135075, -0.01889 ], [ -0.00568684, -0.0062337, 0.0154177 ], [ -0.113604, 0.0287979, 0.185292 ], [ 0.104283, 0.0998023, -0.183108 ], [ 0.010013, -0.127733, 0.00016681 ] ]
null
[]
null
null
null
-1,103.44836
null
0.057622
0.237883
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:18:58
8858088101030468822107862541258592121758956415685156223024546677889784897271001370820101722532504762753737492599495242363620478596920993198564479294608827
PO_8858088101030468822107862
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
694638110285475149292666341912587018047469305828285246799444049637578784514192994700430442404700674970289124758023142615259017637082058424419264555707947
CO_6946381102854751492926663
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.41789, 0, 0 ], [ -0.000001, 24.41789, 0 ], [ -0.000001, -0.000001, 24.41789 ] ]
[ [ 22.6848, -4.34334, -29.1602 ], [ 21.1092, -4.12759, -30.0204 ], [ 23.8741, -5.00935, -30.3771 ], [ 47.4078, 44.4034, 0.793622 ], [ 47.8518, 45.966, 1.5374 ], [ 47.1322, 44.263, -0.79395 ], [ 10.9655, 6.18744, 14.5345 ], [ 12.0667, 5.56285, 16.0676 ], [ 10.2144, 4.77279, 13.3513 ], [ -5.99372, -10.098, -3.06969 ], [ -4.41204, -10.6224, -3.52889 ], [ -5.62208, -8.73199, -2.02162 ], [ 4.47658, 32.3506, 19.8322 ], [ 5.631, 32.8211, 21.0388 ], [ 5.06084, 33.0224, 18.1802 ], [ -5.26506, 11.037, 6.71567 ], [ -5.85032, 10.625, 8.396 ], [ -6.25589, 9.98883, 5.32639 ], [ 45.0499, 26.9551, 11.8687 ], [ 46.9562, 26.6992, 11.9453 ], [ 44.3513, 25.2531, 11.6493 ], [ -2.34251, -30.3562, 7.73749 ], [ -0.673471, -30.9494, 7.05267 ], [ -3.61878, -31.3363, 6.64729 ], [ 31.6326, -33.6937, 19.4361 ], [ 30.2212, -33.939, 18.1588 ], [ 31.4324, -34.9022, 20.6412 ], [ 8.83986, -26.4851, -25.2925 ], [ 10.5382, -25.7579, -26.0552 ], [ 8.4192, -28.1253, -23.834 ], [ -10.6794, 0.31757, 7.98878 ], [ -10.3607, 1.235, 6.43229 ], [ -11.8407, 1.13938, 8.99959 ], [ -10.4441, 28.7344, 52.8206 ], [ -12.1462, 28.6758, 52.7879 ], [ -10.5559, 27.9659, 51.0813 ], [ 14.3424, -30.6528, -15.0962 ], [ 15.2031, -31.7325, -16.1954 ], [ 13.232, -32.0914, -14.1462 ], [ 29.8391, 13.5742, 37.0636 ], [ 28.5565, 14.6214, 38.208 ], [ 28.5504, 12.6444, 35.9197 ], [ 0.395016, 0.758531, 2.25034 ], [ 0.177528, 0.407544, 3.89791 ], [ 2.31491, 0.817189, 2.08877 ], [ -31.3977, 23.1669, 35.498 ], [ -32.5206, 23.6469, 34.161 ], [ -30.8513, 21.3936, 35.0661 ], [ -34.218, 12.2991, 23.798 ], [ -34.7806, 11.4155, 22.2313 ], [ -32.5919, 12.7788, 23.0881 ], [ -18.8215, 63.45, -21.0359 ], [ -18.2074, 62.7551, -19.431 ], [ -19.5857, 62.0447, -21.5559 ], [ 67.6966, 19.4208, 41.3709 ], [ 66.3126, 20.8027, 40.9503 ], [ 66.6625, 17.8934, 41.5808 ], [ 57.8841, -21.0153, 4.34045 ], [ 56.5826, -21.4948, 5.51765 ], [ 56.8608, -21.3046, 2.83232 ], [ 30.3854, 18.6864, -13.5748 ], [ 31.3822, 18.8456, -14.8742 ], [ 30.7885, 16.8224, -13.5849 ], [ -18.3315, 9.06793, 63.9698 ], [ -18.0032, 10.3656, 62.8672 ], [ -16.6737, 8.23568, 64.164 ], [ 5.37254, 1.65711, 1.0019 ], [ 4.8145, 2.39632, -0.628121 ], [ 6.86358, 0.560082, 0.466061 ], [ 45.1104, 4.20872, 25.3085 ], [ 44.5596, 5.86687, 25.6987 ], [ 46.6693, 3.81527, 26.1234 ], [ -0.208536, 60.4162, 29.8906 ], [ -1.88731, 60.5892, 30.5081 ], [ -0.104705, 62.1442, 29.5418 ], [ 11.5036, 37.8305, 10.6738 ], [ 10.3246, 37.1391, 9.4265 ], [ 12.9887, 36.5145, 10.5535 ], [ -17.3924, 20.5607, 19.0081 ], [ -17.5847, 18.9019, 18.8529 ], [ -17.2175, 21.1816, 20.4359 ], [ 32.7133, 32.9462, 52.2698 ], [ 32.8434, 31.0782, 52.6084 ], [ 31.0899, 33.1299, 51.6724 ], [ 12.8506, 34.6886, 19.5101 ], [ 12.7714, 35.5109, 17.983 ], [ 13.8722, 33.2354, 19.2284 ], [ 2.38242, -25.6285, 18.0206 ], [ 1.18551, -26.8467, 18.5643 ], [ 3.8847, -26.5918, 18.0912 ], [ 0.502606, 16.3102, 3.78917 ], [ 2.32683, 16.2376, 3.33284 ], [ -0.273787, 17.5278, 2.64721 ], [ 1.18007, 1.00727, 13.1304 ], [ 1.73457, -0.007289, 11.6574 ], [ 1.40424, -0.111969, 14.9417 ], [ -33.828, 53.6953, -30.2392 ], [ -32.3529, 53.8806, -31.2387 ], [ -33.3895, 52.9192, -28.6945 ], [ 6.18624, 51.5293, -15.9328 ], [ 5.09709, 52.5809, -14.851 ], [ 4.84114, 50.1311, -16.4462 ], [ -34.5731, 40.688, 2.42308 ], [ -34.9482, 39.3135, 1.37035 ], [ -36.1143, 41.1042, 3.08518 ], [ 20.0449, 35.3395, 15.8037 ], [ 18.612, 36.3793, 15.6023 ], [ 19.6811, 33.3869, 15.6052 ], [ -16.7283, -12.4809, 7.34693 ], [ -16.5982, -13.8003, 6.22589 ], [ -18.3353, -13.1509, 8.03062 ], [ -46.2462, 3.41262, 20.4051 ], [ -46.475, 1.90595, 19.5083 ], [ -45.016, 4.33323, 19.6203 ], [ -21.7672, -13.9066, 34.2386 ], [ -22.1566, -15.3685, 35.1149 ], [ -22.6605, -13.273, 32.9042 ], [ 17.8793, 15.8922, 30.4918 ], [ 18.1514, 14.3086, 31.2059 ], [ 16.7166, 15.5801, 28.8944 ], [ -21.4429, -1.52788, 33.3584 ], [ -20.5504, -2.88596, 34.1107 ], [ -22.3853, -2.17963, 32.0769 ], [ 42.0208, 5.52665, 32.9834 ], [ 41.021, 4.48933, 31.8306 ], [ 43.193, 4.19619, 33.7503 ], [ -7.70057, -34.1709, -7.50192 ], [ -7.42234, -34.1711, -5.66992 ], [ -9.62881, -34.4001, -7.6578 ], [ 52.4407, -18.5865, -12.3317 ], [ 53.6427, -17.8685, -11.1741 ], [ 51.2276, -19.8579, -11.1797 ], [ 10.4379, 1.95199, 11.2819 ], [ 10.1891, 0.387139, 12.426 ], [ 8.57117, 1.70305, 10.5523 ], [ -34.4057, -2.0751, 45.7357 ], [ -34.3675, -2.53734, 43.7699 ], [ -33.2874, -3.47214, 46.3662 ], [ 11.269, -10.659, -8.40636 ], [ 9.64775, -10.5581, -7.30589 ], [ 11.0928, -10.5955, -10.3597 ], [ 22.4812, 19.3835, 13.3808 ], [ 21.0965, 18.8133, 14.6709 ], [ 22.3733, 18.7491, 11.716 ], [ 9.42556, 21.6682, -10.3474 ], [ 8.90897, 21.5381, -8.62676 ], [ 8.31618, 20.461, -10.8793 ], [ 22.899, 47.5453, 31.4057 ], [ 22.5825, 48.0618, 33.1225 ], [ 22.4383, 45.8201, 31.5244 ], [ -7.48159, 8.95449, 2.70497 ], [ -8.23873, 10.122, 1.48597 ], [ -8.75597, 7.89483, 3.49557 ], [ 14.8136, -26.7622, 15.4176 ], [ 13.3316, -27.2437, 14.8808 ], [ 15.8664, -26.0049, 14.0569 ], [ 1.94596, 16.3828, 39.734 ], [ 1.34586, 14.9821, 41.167 ], [ 0.523699, 17.186, 39.2018 ], [ 41.7784, 43.2811, -0.369587 ], [ 43.1116, 43.6007, 0.834107 ], [ 40.7323, 42.4906, 1.01593 ], [ 23.2405, 13.0212, -30.0072 ], [ 23.7163, 11.6475, -28.9635 ], [ 22.2154, 12.2222, -31.6266 ], [ -15.3165, 42.8747, 2.69855 ], [ -16.5345, 41.6963, 2.65856 ], [ -14.7306, 43.4571, 4.2118 ], [ 10.1459, -28.1061, 31.9761 ], [ 11.7325, -28.8795, 32.2331 ], [ 10.6798, -26.1894, 31.0642 ], [ 3.42105, 34.5729, 1.84111 ], [ 2.06276, 34.7214, 3.15042 ], [ 2.11213, 34.2397, 0.484893 ], [ -9.47884, -15.5425, 12.0117 ], [ -10.9523, -16.4045, 12.9023 ], [ -8.75998, -16.7591, 10.9923 ], [ -5.05565, 5.59374, 15.8702 ], [ -3.5388, 5.48707, 16.8383 ], [ -4.45928, 4.22324, 14.3838 ], [ 25.0638, -14.8106, -2.22857 ], [ 23.6633, -15.8459, -2.40743 ], [ 26.2028, -15.4959, -3.27774 ], [ 22.4089, 5.3076, 44.3826 ], [ 21.2822, 4.92875, 45.7517 ], [ 24.1047, 4.37548, 45.0976 ], [ 15.408, 27.0327, 47.7712 ], [ 17.199, 27.1281, 48.0583 ], [ 15.0953, 25.1458, 47.2379 ], [ -15.9616, 9.98888, 22.4451 ], [ -14.405, 10.1515, 21.6413 ], [ -15.8027, 9.71605, 24.2345 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
5712466044539159843417719045648477064705926792348678109115620720943055177023880717421477300320432257402223606219827151727154331633677811687105486744112348
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.0404675, 0.00334078, 0.0161811 ], [ -0.0140633, -0.00608535, -0.0114414 ], [ -0.0162072, -0.00940312, 0.00454468 ], [ 0.0153485, -0.0262363, 0.165967 ], [ 0.00307035, 0.0238348, -0.0150238 ], [ -0.0181511, 0.00698093, -0.155628 ], [ 0.00198511, -0.0315229, 0.0158925 ], [ -0.0364943, 0.00364435, -0.0515915 ], [ 0.0384523, 0.0257628, 0.0404287 ], [ -0.0386739, -0.00657845, 0.0145451 ], [ 0.0603673, -0.0278971, -0.0288463 ], [ -0.00501253, 0.0383555, 0.0213524 ], [ -0.0287279, -0.0127809, -0.0589051 ], [ 0.0444134, 0.0184858, 0.0337411 ], [ -0.00611132, -0.00353471, 0.0174004 ], [ -0.022485, -0.0146642, -0.0152017 ], [ 0.0011453, -0.0103414, -0.0106878 ], [ 0.0245026, 0.0258761, 0.0316783 ], [ 0.0437273, -0.00681107, -0.00317821 ], [ -0.0341397, 0.00243237, 0.00624544 ], [ -0.00696904, 0.00657968, 0.00508113 ], [ 0.00738398, -0.0396853, -0.0307701 ], [ -0.0306398, 0.00537664, 0.00817292 ], [ 0.0184195, 0.0197785, 0.0260964 ], [ -0.025687, 0.0387767, -0.0839011 ], [ 0.0315717, 0.00187723, 0.0341437 ], [ -0.00927852, -0.0477838, 0.0469607 ], [ -0.00069794, -0.00436893, 0.0186742 ], [ -0.0461022, -0.0500902, 0.0411045 ], [ 0.0537762, 0.0538168, -0.0478684 ], [ 0.0468152, -0.0310286, -0.0527837 ], [ -0.00527441, 0.00419441, 0.0099792 ], [ -0.036542, 0.0309698, 0.0313524 ], [ 0.0590494, -0.0192705, -0.0474769 ], [ -0.0894185, 0.0113991, 0.0365819 ], [ 0.0426866, 0.00972916, 0.0142589 ], [ -0.0635838, -0.042597, 0.056893 ], [ 0.0283605, -0.0136616, -0.0264176 ], [ 0.0360555, 0.0537744, -0.0313354 ], [ -0.0604388, 0.0156846, 0.00810291 ], [ 0.0347175, -0.0245424, -0.036051 ], [ 0.028889, 0.0151577, 0.0243558 ], [ 0.0530604, 0.0120141, -0.0718928 ], [ -0.0200794, -0.0150823, 0.0806676 ], [ -0.0374006, 0.00179586, -0.00546079 ], [ 0.0332963, -0.0493465, 0.00443947 ], [ -0.0176168, 0.00632621, -0.0121503 ], [ -0.0148221, 0.0360636, 0.0102493 ], [ 0.00393435, -0.0188961, -0.0175646 ], [ -0.0123801, 0.00909799, 0.0151532 ], [ 0.00520579, 0.0109488, 0.00505103 ], [ 0.0426921, 0.0715796, 0.0487023 ], [ 0.0082446, 0.0152745, -0.00081504 ], [ -0.0481124, -0.0810633, -0.0540202 ], [ -0.0512586, 0.0356903, -0.0109976 ], [ 0.0347001, -0.0458225, 0.00705815 ], [ 0.0063041, 0.00055896, -0.0057256 ], [ -0.0181481, -0.00185931, -0.0238771 ], [ 0.00445963, 0.00565519, 0.0257839 ], [ 0.00850318, 0.00018541, -0.00406119 ], [ -0.050637, -0.0631337, 0.0798529 ], [ 0.0824089, 0.0493095, -0.108041 ], [ -0.0299156, 0.0153515, 0.0302751 ], [ 0.0196452, -0.0600305, 0.0387139 ], [ 0.00229186, 0.0552458, -0.033383 ], [ -0.00774377, 0.0044892, -0.00119256 ], [ 0.0275397, -0.00499631, -0.0325875 ], [ 0.00194855, -0.00730404, 0.0196349 ], [ -0.0273362, 0.00412658, 0.00365668 ], [ -0.0108543, -0.00950318, -0.0189821 ], [ -0.00128913, 0.0117678, 0.0119273 ], [ 0.00650039, -0.00188614, 0.00388785 ], [ 0.00778901, -0.0165029, 0.0132581 ], [ -0.0300715, -0.0302743, 0.00985438 ], [ 0.0229825, 0.0411405, -0.0238807 ], [ 0.0499617, -0.0428836, -0.0114573 ], [ -0.00394213, 0.00735195, 0.0085489 ], [ -0.0414635, 0.0352821, 0.0117741 ], [ -0.0245224, 0.0208781, -0.216616 ], [ -0.00504269, -0.0906373, 0.010801 ], [ 0.0318718, 0.0708471, 0.204895 ], [ 0.0449336, -0.0343471, 0.0195467 ], [ 0.00532238, 0.0281634, 0.00007679 ], [ -0.0555231, 0.00857972, -0.0183013 ], [ 0.00422959, -0.0242553, 0.0479282 ], [ -0.00863229, 0.0323821, -0.0491 ], [ 0.00519011, -0.0193252, -0.00147302 ], [ -0.00838462, 0.0142823, -0.0132818 ], [ -0.0234735, 0.0020793, 0.0105633 ], [ 0.0316654, -0.00712212, -0.00210048 ], [ 0.0282341, 0.00531319, -0.0014634 ], [ -0.0237063, -0.00107061, 0.00814241 ], [ -0.00052663, 0.00034625, -0.00347902 ], [ 0.0064874, -0.0373222, 0.057174 ], [ -0.00148415, 0.00468162, 0.0203193 ], [ -0.00477414, 0.0392043, -0.0731381 ], [ -0.0329449, 0.0195204, -0.0138673 ], [ 0.0231252, -0.00011433, -0.0126192 ], [ 0.00096849, -0.0112322, 0.021089 ], [ -0.0614543, -0.0447896, -0.0125538 ], [ 0.00958541, 0.00487271, -0.00105066 ], [ 0.0449216, 0.0343158, 0.0222459 ], [ 0.0447775, 0.00348749, 0.00788553 ], [ -0.00075611, -0.0327911, -0.0296646 ], [ -0.0480434, 0.0221092, 0.0222381 ], [ 0.0234683, -0.0678607, -0.0103655 ], [ -0.0233866, 0.00757569, -0.00039845 ], [ 0.00231063, 0.0537392, 0.0022943 ], [ -0.0440769, 0.0214162, 0.0407556 ], [ 0.0320886, -0.0442428, -0.0523535 ], [ 0.0126799, 0.0186773, 0.0160093 ], [ -0.0326075, -0.0185191, 0.0505332 ], [ -0.00127248, -0.033672, -0.0152975 ], [ 0.0362159, 0.0420802, -0.0247678 ], [ 0.0675468, 0.034856, 0.0276367 ], [ -0.0194661, -0.0406463, 0.00821531 ], [ -0.0497134, 0.00048745, -0.045043 ], [ -0.0408874, 0.0368467, -0.0606522 ], [ 0.0102388, -0.0442601, 0.00776087 ], [ 0.032574, 0.0106855, 0.0504494 ], [ 0.0383714, 0.0340321, 0.0374903 ], [ 0.0125431, -0.0163979, 0.00834992 ], [ -0.0413622, -0.0191929, -0.0430074 ], [ 0.0153341, -0.0457645, 0.00402772 ], [ 0.0053037, 0.0148217, 0.00667852 ], [ -0.0222249, 0.0365175, -0.00937815 ], [ -0.0611229, 0.00246597, -0.00552433 ], [ 0.00324797, -0.00544715, -0.00681853 ], [ 0.0440694, 0.00861366, -0.00222199 ], [ -0.0584498, -0.0586987, 0.0349381 ], [ -0.00054816, 0.00735574, 0.00765093 ], [ 0.0526464, 0.0442274, -0.0506614 ], [ -0.0810942, -0.0540787, 0.0206427 ], [ 0.0205294, 0.0329034, -0.0190115 ], [ 0.0529917, 0.0241631, 0.00269399 ], [ 0.0186598, -0.0455473, -0.0671856 ], [ -0.00517924, 0.0292959, 0.0651187 ], [ -0.0160421, 0.0223197, 0.00481172 ], [ -0.0236783, 0.00037623, -0.00885387 ], [ 0.0413131, 0.00491074, -0.042307 ], [ -0.0115356, -0.00545958, 0.0497504 ], [ -0.0141108, -0.00140953, 0.0541615 ], [ 0.0230954, 0.0174799, -0.0456571 ], [ -0.0141781, -0.0131052, -0.0128063 ], [ 0.0320484, 0.0328141, 0.0232294 ], [ 0.0057948, 0.0146346, 0.0250882 ], [ -0.0362901, -0.0435414, -0.0473971 ], [ 0.0022946, 0.0384065, 0.00347291 ], [ 0.00279213, 0.00689246, -0.00778248 ], [ -0.0123573, -0.0324633, -0.00514115 ], [ 0.00557465, -0.00441945, 0.00759675 ], [ -0.00880548, -0.00618611, 0.00766435 ], [ -0.00027117, 0.0002118, -0.0137679 ], [ 0.127135, 0.0506539, 0.0452063 ], [ -0.108566, -0.0360439, -0.0495428 ], [ -0.0225844, -0.00889621, 0.00298567 ], [ 0.0475329, -0.0921772, 0.0916417 ], [ 0.00771751, 0.0530913, -0.0524351 ], [ -0.0594845, 0.0338926, -0.0275858 ], [ -0.00033417, -0.0171806, 0.044113 ], [ 0.0178938, 0.0162063, -0.0164725 ], [ -0.0120448, 0.00651049, -0.035619 ], [ -0.0246725, 0.0112508, -0.0597771 ], [ 0.00983264, -0.0115411, 0.00898592 ], [ 0.0184234, 0.0124062, 0.0507918 ], [ 0.0455034, 0.0492103, -0.0824454 ], [ -0.0599476, -0.0622572, 0.0149206 ], [ 0.0023074, 0.0196617, 0.0657146 ], [ -0.0124912, 0.0907745, -0.0629708 ], [ 0.0306955, -0.00736712, 0.0134765 ], [ -0.0183106, -0.0894741, 0.0497726 ], [ -0.0519672, -0.00627446, 0.0125183 ], [ 0.0257382, -0.000946, -0.00272979 ], [ 0.0308057, 0.0052954, -0.00228485 ], [ -0.0533942, 0.0270191, 0.0437555 ], [ 0.0287614, 0.0142346, -0.018802 ], [ 0.0218746, -0.0368909, -0.0284973 ], [ 0.022011, -0.0429708, -0.0650548 ], [ 0.00690515, 0.00135248, 0.0244929 ], [ -0.0324144, 0.0457383, 0.0369096 ], [ -0.0479514, 0.0577072, 0.0631667 ], [ -0.034351, -0.0277154, -0.00175082 ], [ 0.0707808, -0.0370625, -0.0584787 ], [ 0.05419, -0.02806, 0.0362043 ], [ -0.00778333, -0.00130479, 0.00091738 ], [ -0.045226, 0.0348467, -0.0357295 ], [ -0.00942577, -0.0506431, -0.0120684 ], [ 0.00310993, -0.00037819, 0.0073888 ], [ 0.00902722, 0.0476919, 0.00657785 ], [ -0.0437767, 0.00240891, 0.0148445 ], [ 0.0340874, -0.00150053, -0.012259 ], [ 0.0104592, 0.00063137, -0.00103264 ] ]
null
[]
null
null
null
-1,103.55862
null
0.053326
0.219128
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T14:24:46
5495115726420515557584074900901120689296421353830682264422275222421699204281219887666447348616088746187140864648474536952579965447989699700467362356432552
PO_5495115726420515557584074
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
6988761413303937392123855808036028233594961503217515005568841208822690121415848063997941073395631648181032736434688411337171879342299368387699569722421709
CO_6988761413303937392123855
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 22.62415, 0, 0 ], [ -0.000001, 22.62415, 0 ], [ -0.000001, -0.000001, 22.62415 ] ]
[ [ 18.4013, 19.0162, 6.58413 ], [ 17.8438, 20.1275, 5.26544 ], [ 18.9211, 17.5034, 5.70289 ], [ 15.8949, 1.94815, 4.73728 ], [ 17.1163, 2.31026, 3.42898 ], [ 16.5606, 2.99547, 6.09017 ], [ 17.8687, 4.84293, 8.91782 ], [ 19.1503, 3.65077, 9.67226 ], [ 18.5235, 6.51392, 9.11482 ], [ 9.01038, 15.2419, 13.0453 ], [ 8.73403, 14.5803, 14.7174 ], [ 10.4236, 16.3814, 12.878 ], [ 17.5197, 15.5541, 14.9174 ], [ 16.3504, 16.8465, 14.3102 ], [ 17.2557, 14.8638, 16.5959 ], [ 2.76582, 13.2854, 8.25813 ], [ 1.45036, 12.9274, 6.98863 ], [ 1.69451, 13.2846, 9.71322 ], [ 12.9486, 10.3625, 20.8577 ], [ 11.5032, 10.361, 19.7267 ], [ 12.0734, 10.2076, 22.5357 ], [ 17.5598, 21.8988, 14.479 ], [ 18.7967, 22.0768, 15.836 ], [ 16.5299, 23.3599, 14.4989 ], [ 0.974693, 20.7711, 5.64659 ], [ 0.394182, 21.313, 7.26045 ], [ 0.730197, 22.2887, 4.66985 ], [ 7.96808, 4.62372, 8.98486 ], [ 9.54232, 5.40896, 9.40882 ], [ 7.05791, 6.08731, 8.27605 ], [ 2.42906, 21.1746, 12.0197 ], [ 0.82452, 20.1866, 12.0273 ], [ 3.96059, 20.1826, 12.1587 ], [ 19.1079, 1.8871, 18.5002 ], [ 19.0248, 0.321294, 19.4588 ], [ 17.417, 2.57887, 18.6779 ], [ 2.48628, 7.97174, 12.8711 ], [ 0.64856, 8.27963, 12.8429 ], [ 3.04948, 9.21344, 14.1146 ], [ 13.7444, 21.3157, 8.02247 ], [ 12.3059, 22.2735, 7.27227 ], [ 15.2079, 21.63, 7.00638 ], [ 8.78967, 21.6988, 17.6998 ], [ 10.3106, 20.7943, 17.216 ], [ 9.02758, 21.953, 19.4517 ], [ 22.0314, 11.6614, 4.95941 ], [ 21.5224, 13.1138, 3.87147 ], [ 20.5556, 11.1805, 5.99754 ], [ 5.27337, 17.0186, 9.93059 ], [ 4.52772, 15.546, 8.9708 ], [ 6.5281, 16.1415, 10.931 ], [ 1.55631, 9.87542, 20.4916 ], [ 1.12759, 9.80189, 18.7303 ], [ 3.01936, 8.79666, 20.2372 ], [ 12.686, 1.64463, 14.0104 ], [ 12.2594, 2.55378, 15.509 ], [ 11.386, 0.409097, 13.9442 ], [ 14.5533, 5.41126, 22.1928 ], [ 16.0576, 6.37229, 22.071 ], [ 13.3901, 6.82813, 22.1357 ], [ 13.6715, 5.23253, 10.1898 ], [ 15.3226, 4.92961, 9.59435 ], [ 12.9427, 3.87509, 11.1856 ], [ 13.4274, 19.128, 16.0081 ], [ 14.7951, 20.3296, 15.6782 ], [ 13.505, 19.2934, 17.935 ], [ 9.80299, 0.563811, 5.85439 ], [ 9.79452, 2.23485, 6.56811 ], [ 8.29415, -0.189261, 6.6736 ], [ 16.8765, 13.6993, 19.6514 ], [ 17.2505, 14.8786, 20.9836 ], [ 15.4677, 12.6992, 20.3279 ], [ 2.5952, 19.8348, 1.30929 ], [ 0.992932, 19.7052, 2.12571 ], [ 2.5135, 18.504, 0.059583 ], [ 12.8523, 17.6915, 10.8691 ], [ 11.8114, 19.0568, 11.4319 ], [ 13.5669, 18.5431, 9.3502 ], [ 2.9634, 11.8587, 15.7974 ], [ 2.32698, 12.8646, 14.4104 ], [ 3.89741, 13.2076, 16.6848 ], [ 20.2198, 1.43392, 2.434 ], [ 20.5164, 1.51387, 4.22271 ], [ 21.531, 2.51799, 1.81304 ], [ 16.4187, 11.2083, 12.4594 ], [ 15.1559, 9.67939, 13.0235 ], [ 15.6359, 12.3371, 13.6338 ], [ 13.4811, 19.4475, 20.8777 ], [ 14.822, 20.5971, 21.3279 ], [ 12.0432, 19.9354, 21.8815 ], [ 6.07385, 9.76989, 3.69004 ], [ 6.09344, 10.4934, 5.34827 ], [ 4.65789, 8.57392, 3.66746 ], [ 1.52802, 7.6896, 3.13092 ], [ 1.09527, 7.84105, 1.39356 ], [ 0.763579, 9.19634, 3.94842 ], [ 6.94333, 17.9555, -0.753719 ], [ 7.43247, 17.8826, 0.987973 ], [ 6.56732, 19.7196, -0.915485 ], [ 5.79622, 6.96351, 21.5674 ], [ 5.1162, 5.50219, 22.4309 ], [ 6.18828, 8.1088, 22.9036 ], [ 9.36982, 10.3588, 12.2042 ], [ 9.45231, 12.1574, 11.8768 ], [ 7.96635, 9.79338, 11.1182 ], [ 1.26482, 3.19502, 5.03525 ], [ 2.30661, 2.87283, 6.493 ], [ 1.48481, 4.97876, 4.6211 ], [ 19.463, 9.66582, 18.1554 ], [ 17.7918, 9.66465, 18.7173 ], [ 20.0467, 11.3462, 18.5899 ], [ 11.9219, 5.13426, 4.43875 ], [ 10.5653, 4.48307, 3.45004 ], [ 13.158, 3.80473, 4.11912 ], [ 21.3201, 2.25008, 10.4257 ], [ 22.7788, 3.28879, 10.0625 ], [ 21.9875, 0.64595, 10.8537 ], [ 4.27705, 1.92631, 21.9977 ], [ 3.36077, 1.99917, 20.4211 ], [ 3.49799, 0.572577, 22.9916 ], [ 5.28392, 8.75444, 9.40408 ], [ 4.61592, 10.2887, 8.71405 ], [ 3.69052, 8.22676, 11.0761 ], [ 6.7959, 5.83997, 14.2058 ], [ 5.1306, 5.64578, 14.8983 ], [ 6.82265, 5.29141, 12.4687 ], [ 3.36603, 2.89665, 9.61954 ], [ 3.22096, 1.13878, 10.1765 ], [ 5.15643, 3.24959, 9.5443 ], [ 20.2657, 8.20566, 13.4226 ], [ 18.9813, 9.47402, 13.0776 ], [ 20.2121, 8.18371, 15.2532 ], [ 13.3671, 8.43554, 14.2323 ], [ 13.1856, 6.88643, 13.2483 ], [ 11.7568, 9.29595, 13.7915 ], [ 15.055, 4.47849, 17.3382 ], [ 14.5161, 5.39115, 18.8419 ], [ 15.7118, 5.74494, 16.2213 ], [ 21.5142, 5.22038, 21.0502 ], [ 20.6055, 6.69376, 20.582 ], [ 20.6608, 4.05957, 19.8527 ], [ 0.655514, 15.4546, 21.7398 ], [ 1.9372, 14.1745, 21.5544 ], [ 0.571555, 16.6062, 20.0934 ], [ 10.971, 0.954843, 0.269729 ], [ 9.42215, 1.86244, 0.48941 ], [ 12.1385, 2.29861, -0.003669 ], [ 10.8578, 18.6985, 3.1778 ], [ 11.0515, 17.3952, 4.4382 ], [ 10.9562, 20.2645, 4.1211 ], [ 5.81555, 21.1313, 7.3036 ], [ 4.73359, 21.115, 5.85648 ], [ 5.23389, 19.6622, 8.24515 ], [ 6.52475, 13.7678, 18.804 ], [ 7.18777, 14.5805, 20.2934 ], [ 6.96635, 11.9858, 18.7136 ], [ 14.0548, 12.444, 5.14198 ], [ 12.5369, 11.9109, 4.23439 ], [ 13.1667, 12.84, 6.66065 ], [ 10.892, 9.60292, 2.68828 ], [ 9.10496, 9.54299, 3.08471 ], [ 11.4298, 8.12785, 3.68252 ], [ 4.02994, 21.4975, 16.9202 ], [ 3.39843, 22.091, 15.3233 ], [ 5.85556, 21.6583, 16.9005 ], [ 18.109, 10.0539, 7.74973 ], [ 16.5913, 9.92178, 6.75978 ], [ 17.5871, 11.2652, 8.98559 ], [ 20.1139, 15.7382, 3.17548 ], [ 21.2917, 16.5874, 2.10861 ], [ 18.8556, 15.312, 1.94005 ], [ 22.2096, 14.0641, 12.2597 ], [ 21.9506, 15.6964, 13.054 ], [ 21.4637, 12.8968, 13.4323 ], [ 20.549, 19.328, 11.3535 ], [ 20.1203, 18.7486, 9.68109 ], [ 19.297, 20.6135, 11.7657 ], [ 9.99146, 15.4358, 7.18334 ], [ 8.9522, 16.9233, 7.24285 ], [ 10.9232, 15.6018, 8.75209 ], [ 15.4337, 16.0321, 1.70757 ], [ 15.0599, 14.8082, 3.05042 ], [ 13.8808, 16.9485, 1.89901 ], [ 18.1868, 20.9531, 21.797 ], [ 18.697, 19.2766, 22.2376 ], [ 19.0799, 21.9019, 23.1039 ], [ 8.44691, 9.41864, 17.5591 ], [ 7.66624, 7.85938, 18.0879 ], [ 8.30951, 9.29735, 15.7222 ], [ 22.5171, 18.5568, 18.1517 ], [ 17.9931, 14.196, 13.7352 ], [ 24.1255, 19.347, 17.7284 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1529755031859884205732608027697194189304923159850985000645708423606394870888618264464786250081890183328001852676829580893149693626946511263419201742987076
1
CP2K
DFT-revPBE0+D3
null
[ [ -0.00655863, -0.00007402, 0.00933552 ], [ 0.00414243, -0.00206903, -0.00064492 ], [ 0.00173352, 0.0021312, -0.00877178 ], [ 0.00469847, 0.0075195, 0.00121376 ], [ -0.00215108, -0.0055074, -0.0076575 ], [ -0.00413608, 0.00104849, 0.00573964 ], [ 0.0275624, -0.00955175, -0.014731 ], [ -0.012282, 0.0062099, -0.00491779 ], [ 0.00092465, 0.00719324, -0.00340963 ], [ -0.00674061, -0.00383045, -0.00552908 ], [ 0.00330389, 0.0126031, 0.00610853 ], [ 0.00071182, -0.00979452, 0.0141899 ], [ 0.0181286, -0.00368681, -0.0215888 ], [ -0.00962949, 0.00455063, 0.00427345 ], [ -0.0108523, 0.00060058, 0.0368402 ], [ -0.00955402, -0.0105965, -0.00966996 ], [ 0.00944544, -0.00150004, -0.012597 ], [ 0.00022434, 0.00487636, 0.0155565 ], [ -0.0154617, -0.00264259, 0.010887 ], [ 0.00541907, -0.00187517, -0.00713362 ], [ 0.0116084, 0.00576001, -0.0102725 ], [ 0.0106134, -0.0208093, -0.00061328 ], [ -0.00470569, 0.00448876, -0.00800198 ], [ -0.00669774, 0.0153932, -0.00089587 ], [ -0.00649068, 0.0007689, 0.0041381 ], [ -0.00321384, -0.00437646, 0.00832591 ], [ 0.00852272, -0.00002682, -0.00039322 ], [ 0.00197313, 0.0119902, -0.0108474 ], [ 0.013565, -0.0031425, 0.0016651 ], [ -0.00444374, -0.0019176, 0.00774602 ], [ 0.00053077, 0.00632889, -0.00229961 ], [ 0.0216464, -0.00359144, 0.00170105 ], [ -0.0202979, -0.00908727, -0.00350628 ], [ -0.00696411, -0.00513409, -0.00077443 ], [ 0.00931386, -0.00355342, 0.00332712 ], [ 0.00392218, 0.00109633, -0.0103036 ], [ -0.0184535, -0.00295218, 0.0190302 ], [ -0.00742691, -0.00889199, -0.00820959 ], [ 0.00993701, 0.00425231, 0.00201141 ], [ -0.00256841, 0.003208, 0.00093487 ], [ 0.0107096, -0.00905228, 0.0005181 ], [ -0.00778026, 0.0045086, 0.00115481 ], [ 0.0233118, -0.00165899, -0.0141825 ], [ -0.00650485, -0.00204968, -0.0025835 ], [ 0.00096864, 0.00699349, 0.0146162 ], [ -0.00529037, 0.00390509, 0.00405746 ], [ -0.00047036, -0.00936775, 0.0104222 ], [ 0.00406367, 0.00247999, -0.00804045 ], [ -0.00208469, -0.0262864, -0.00440094 ], [ -0.00141889, 0.0244722, 0.00659633 ], [ 0.00306127, 0.00959653, 0.0064744 ], [ 0.0147592, -0.0107588, -0.0168778 ], [ -0.0131017, 0.0135584, 0.00247885 ], [ 0.00494717, 0.00102809, 0.0236311 ], [ -0.00654507, 0.00302746, -0.00723168 ], [ 0.00456595, 0.00727072, 0.00698483 ], [ -0.00418027, -0.00761717, -0.00371506 ], [ -0.0145387, 0.010966, -0.00022964 ], [ 0.0225939, -0.00343462, 0.00570019 ], [ -0.00595744, -0.00582869, 0.00321734 ], [ -0.0940978, 0.0162798, 0.0316384 ], [ 0.0348156, -0.0160445, -0.0033463 ], [ 0.0172957, -0.00511121, -0.00807013 ], [ 0.0126289, 0.00862966, 0.0256087 ], [ -0.00463419, -0.00328971, -0.0146904 ], [ -0.00990928, -0.0155814, -0.0169866 ], [ -0.00296955, 0.00826908, 0.00802793 ], [ 0.00104991, 0.00504072, -0.00123947 ], [ 0.00108237, -0.00601903, -0.00643237 ], [ -0.00217356, 0.00125914, -0.00509554 ], [ -0.00572813, 0.00259141, -0.00364243 ], [ -0.0022286, 0.00643853, -0.00561026 ], [ 0.00189926, 0.00535201, -0.00461543 ], [ 0.00290159, 0.00047906, 0.00281567 ], [ 0.00040793, -0.0012422, -0.00341143 ], [ 0.00601426, -0.00878308, -0.00559386 ], [ 0.00455631, 0.0060319, 0.00608551 ], [ -0.0010588, 0.00331664, 0.00693558 ], [ 0.00082772, 0.0267751, -0.0115752 ], [ -0.00265065, -0.00477748, -0.00094413 ], [ 0.0012004, -0.0169376, 0.0121767 ], [ -0.00241713, -0.00024747, 0.00156075 ], [ 0.00244922, 0.0004598, 0.00103194 ], [ 0.00106847, 0.00632258, -0.0106394 ], [ -0.00395503, 0.0100528, 0.00592477 ], [ 0.00324649, 0.0044975, -0.0056933 ], [ -0.00724244, 0.00130078, -0.00467782 ], [ -0.00642114, 0.0010138, -0.00318708 ], [ 0.00521203, -0.0025923, 0.00501491 ], [ 0.00153616, -0.00117518, -0.00088034 ], [ 0.00406252, -0.00359044, 0.00127927 ], [ -0.00196795, -0.00015229, 0.0010614 ], [ -0.0048427, 0.00717539, 0.00118407 ], [ 0.00550934, 0.00556846, 0.0164085 ], [ -0.00351822, -0.0020384, -0.0157141 ], [ -0.00015763, -0.00351819, -0.0068191 ], [ 0.00781614, 0.00331753, 0.00498764 ], [ 0.00399103, -0.0027967, 0.00390976 ], [ -0.00691034, -0.00226562, -0.00784646 ], [ 0.00325723, -0.0043571, 0.00213867 ], [ -0.00260452, -0.00881721, -0.00772806 ], [ 0.00232303, 0.0080613, -0.00061573 ], [ -0.00432924, 0.00524597, -0.0083715 ], [ 0.00070571, 0.00106952, 0.00508888 ], [ -0.00480507, -0.00984176, 0.00176805 ], [ 0.00393271, 0.00093225, 0.00138218 ], [ 0.00293852, 0.00262676, 0.00740447 ], [ -0.00403189, -0.0031512, -0.00631678 ], [ 0.0226328, 0.00284043, -0.00806019 ], [ -0.0268066, 0.00137081, 0.00674504 ], [ -0.00151032, -0.00712979, 0.00465518 ], [ -0.00561582, -0.00558076, -0.0050929 ], [ -0.0105428, 0.00149821, 0.00021783 ], [ 0.0126165, 0.00549973, 0.00986281 ], [ 0.0011583, 0.00291776, 0.00169448 ], [ 0.00334414, -0.00104697, 0.00240475 ], [ -0.00003829, -0.00715708, 0.00673896 ], [ 0.00019531, -0.00017965, 0.00606502 ], [ 0.00293342, -0.00808287, 0.00424652 ], [ 0.00219702, 0.00294437, -0.0109473 ], [ -0.00351768, -0.00628214, 0.00758478 ], [ -0.00498301, 0.00442701, 0.00003894 ], [ 0.0253245, 0.0094124, -0.0267063 ], [ 0.0101522, -0.00289413, 0.0102229 ], [ 0.00334415, -0.00670879, -0.0119893 ], [ -0.00722423, 0.00000646, 0.00480339 ], [ 0.00525451, -0.00381476, 0.00146577 ], [ 0.00459202, 0.00464325, 0.0015034 ], [ -0.00266779, -0.00199107, 0.00027853 ], [ 0.00384583, 0.00134466, 0.00193372 ], [ -0.00104485, -0.00181133, -0.00671868 ], [ 0.00151337, -0.00243715, 0.00007457 ], [ -0.0122505, -0.00875088, 0.0049666 ], [ 0.00622786, 0.00130871, -0.00821468 ], [ 0.00455686, -0.00344555, -0.00276286 ], [ -0.00206091, 0.0115335, 0.00430846 ], [ -0.00049997, -0.00837837, -0.00517779 ], [ -0.00169839, -0.00233587, -0.0008533 ], [ -0.0105969, -0.00831044, -0.00663119 ], [ 0.00802614, 0.021073, 0.00322847 ], [ 0.01293, -0.0116387, 0.01191 ], [ 0.00241798, 0.00038295, 0.00106044 ], [ -0.0059558, 0.00275122, -0.00240038 ], [ -0.00915311, 0.00900624, -0.00830468 ], [ -0.00914141, 0.00751915, -0.00153573 ], [ -0.0101203, -0.0064637, 0.00103041 ], [ 0.0137202, 0.00116819, -0.00496177 ], [ 0.00337155, -0.00153037, 0.00134935 ], [ -0.00208623, -0.00040738, 0.0014109 ], [ -0.0008699, -0.00001245, -0.00791586 ], [ -0.00225631, -0.00184266, 0.00169374 ], [ -0.00713585, 0.00248172, -0.0060234 ], [ 0.00944813, -0.00213452, 0.0040584 ], [ 0.00025816, 0.002895, -0.00699054 ], [ -0.00630688, 0.0023594, -0.006126 ], [ 0.00644115, 0.00523937, 0.00449655 ], [ -0.00891184, -0.00151726, 0.00618517 ], [ 0.00768689, -0.0111468, -0.013636 ], [ 0.00811478, 0.00953648, 0.0115977 ], [ 0.00127349, -0.00545204, 0.00875241 ], [ -0.0158903, 0.00983299, -0.00701277 ], [ 0.0149653, -0.00145834, -0.00822079 ], [ -0.00120284, 0.0120048, 0.0004716 ], [ -0.00186727, -0.00160152, 0.00259276 ], [ -0.00465725, -0.00270647, 0.0005204 ], [ 0.00168335, -0.00100285, -0.00317269 ], [ -0.00121492, -0.00145746, -0.00844431 ], [ 0.00089883, 0.0017261, 0.0116444 ], [ -0.00290599, -0.00162555, -0.00174789 ], [ 0.0236754, -0.00222758, -0.00826615 ], [ -0.00926253, 0.00021822, 0.00799717 ], [ -0.011417, 0.00114797, 0.011447 ], [ 0.00541056, 0.00547746, -0.00288479 ], [ 0.00498559, -0.00544694, -0.00290397 ], [ -0.00268494, -0.0037208, -0.0024392 ], [ -0.00218143, 0.00626556, -0.00516765 ], [ -0.00165375, -0.00680707, 0.0091716 ], [ 0.00138446, -0.00107737, 0.00260376 ], [ -0.00926148, -0.00283944, 0.00029408 ], [ 0.00047446, 0.00305168, -0.00217314 ], [ -0.01034, -0.0171669, 0.017223 ], [ 0.0134557, -0.00235534, -0.00397344 ], [ -0.00168762, 0.0193213, -0.0166316 ], [ 0.00218417, -0.00552487, 0.0171742 ], [ -0.00083395, -0.00614774, -0.0133103 ], [ -0.00394545, 0.00878577, -0.00223597 ], [ 0.00037738, -0.0110722, -0.007748 ], [ 0.00373915, 0.00258633, 0.00685361 ], [ 0.00219528, 0.00368384, 0.00667728 ], [ 0.00595776, -0.0144576, 0.00004001 ], [ -0.00615222, 0.0139793, -0.0030939 ], [ -0.0155051, -0.00604537, 0.00528055 ] ]
null
[]
null
null
null
-1,103.60257
null
0.012743
0.1006
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:40:08
1738581463448583424830206069780833495226337373769391814509888359359555976471864404341827067234591011261104548937047768770150683015787976649978664942306249
PO_1738581463448583424830206
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:46
6997957872377152672099763116338328474951764967237425446037703817961881911305561827629199721263642500957097685144772888452557359619809305612074531189762319
CO_6997957872377152672099763
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0
H128O64
H2O
A2B
[ 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1, 8, 1, 1 ]
[ "H", "O" ]
[ 0.6666666666666666, 0.3333333333333333 ]
2
192
[ [ 24.51409, 0, 0 ], [ -0.000001, 24.51409, 0 ], [ -0.000001, -0.000001, 24.51409 ] ]
[ [ 20.5397, 2.36237, -32.6315 ], [ 20.6671, 2.89237, -30.8846 ], [ 19.3669, 1.2332, -32.954 ], [ 43.6978, 41.8822, 11.3151 ], [ 45.3507, 41.0263, 10.709 ], [ 43.3637, 43.3572, 10.4826 ], [ 14.1268, 0.085954, 21.4674 ], [ 12.8634, -0.964449, 20.4685 ], [ 15.6526, 0.003765, 20.5004 ], [ -4.29171, -8.29313, -0.123159 ], [ -2.92984, -6.99454, -0.124648 ], [ -5.41619, -8.164, 1.3284 ], [ 5.23449, 32.905, 21.8965 ], [ 5.91738, 34.3519, 20.9619 ], [ 6.2921, 31.4338, 21.2452 ], [ -1.24726, 14.0796, 9.85969 ], [ -0.70456, 12.6564, 8.38175 ], [ 0.225703, 15.3223, 9.65046 ], [ 40.4011, 22.2154, 10.7403 ], [ 40.8256, 21.8186, 8.79572 ], [ 39.0143, 20.9947, 10.8796 ], [ 0.044756, -24.8507, 13.1797 ], [ -0.67165, -26.2584, 13.9844 ], [ -1.4254, -23.6116, 12.9922 ], [ 32.212, -37.6629, 17.4014 ], [ 33.4627, -38.9797, 16.8711 ], [ 33.3003, -36.3675, 18.2354 ], [ 6.86411, -26.5112, -22.2563 ], [ 8.64782, -26.2913, -23.1286 ], [ 6.53123, -24.8799, -21.4977 ], [ -13.3294, 2.08444, 4.694 ], [ -15.0152, 2.63295, 4.42086 ], [ -12.9936, 0.830443, 3.51312 ], [ -11.4599, 34.0118, 50.302 ], [ -10.5871, 34.8941, 49.0423 ], [ -12.9972, 35.0696, 50.6138 ], [ 13.7229, -30.3105, -19.5245 ], [ 15.1874, -31.4357, -19.8389 ], [ 12.3606, -31.2486, -18.5658 ], [ 25.9102, 18.7355, 34.2321 ], [ 27.444, 19.4433, 33.3048 ], [ 26.3138, 18.9767, 35.9517 ], [ -3.42511, 3.96011, -2.93225 ], [ -1.95678, 4.68843, -3.87516 ], [ -2.62524, 3.04418, -1.56701 ], [ -27.223, 19.2822, 30.8897 ], [ -25.7172, 19.0711, 31.8913 ], [ -27.4012, 20.9194, 30.7242 ], [ -31.8705, 12.0808, 22.6527 ], [ -32.8216, 12.4083, 20.8267 ], [ -30.75, 13.2882, 22.5576 ], [ -16.1398, 61.1777, -21.5425 ], [ -15.6398, 60.5351, -19.9306 ], [ -17.9566, 60.5445, -21.7419 ], [ 66.1211, 21.6349, 41.0518 ], [ 65.6711, 22.0335, 39.4071 ], [ 67.8513, 21.3881, 40.9829 ], [ 55.2388, -21.5384, 4.67394 ], [ 54.4159, -22.4578, 5.91069 ], [ 53.748, -20.7976, 3.43381 ], [ 34.358, 16.9577, -16.4677 ], [ 33.8332, 15.2536, -16.2368 ], [ 35.4017, 17.6053, -15.3852 ], [ -10.9369, 5.69826, 61.9332 ], [ -11.417, 4.72835, 60.6769 ], [ -8.86029, 5.51145, 61.5715 ], [ 6.89897, 3.82568, -2.63162 ], [ 8.822, 4.00532, -2.14293 ], [ 6.88883, 2.38375, -3.68078 ], [ 43.2985, 7.23308, 25.1426 ], [ 42.5935, 8.73059, 23.8778 ], [ 44.0619, 6.05613, 23.7724 ], [ 0.589804, 59.1482, 31.2096 ], [ -0.937739, 58.1857, 30.6997 ], [ 1.41515, 59.1181, 29.5932 ], [ 8.9172, 36.5594, 8.52627 ], [ 7.82491, 35.3032, 8.74367 ], [ 10.6236, 35.6735, 9.54939 ], [ -13.6921, 21.2203, 18.9207 ], [ -15.3948, 22.0261, 18.5701 ], [ -14.553, 19.4201, 19.1261 ], [ 27.4543, 35.5225, 50.6969 ], [ 26.2614, 36.5499, 49.5746 ], [ 27.3389, 34.0058, 49.7192 ], [ 12.0695, 32.453, 17.1192 ], [ 13.0239, 31.5722, 15.5793 ], [ 12.1397, 31.2661, 18.4013 ], [ -1.15284, -23.6317, 25.6111 ], [ -1.35407, -23.9289, 27.5052 ], [ -0.946035, -25.3839, 25.0922 ], [ 4.20363, 16.9476, -3.42343 ], [ 5.57301, 16.8171, -2.36107 ], [ 2.53514, 15.9266, -2.99459 ], [ 3.46313, 2.67252, 16.1323 ], [ 1.99652, 1.63017, 14.9231 ], [ 2.68959, 3.99, 17.1109 ], [ -36.6889, 54.3506, -27.0602 ], [ -35.7709, 52.7916, -27.0621 ], [ -36.1438, 55.1069, -25.3669 ], [ 3.81401, 49.6123, -16.1701 ], [ 4.71614, 50.1728, -14.5376 ], [ 4.04753, 47.9086, -15.9442 ], [ -33.1024, 35.0513, 5.69108 ], [ -34.3063, 34.5694, 4.21683 ], [ -31.3311, 34.4832, 5.75291 ], [ 20.7417, 35.5991, 13.5525 ], [ 19.0272, 36.6238, 13.6174 ], [ 21.4775, 36.3642, 12.2646 ], [ -12.5544, -22.8371, 10.0014 ], [ -13.3147, -23.1595, 8.11814 ], [ -11.8535, -24.4631, 10.5248 ], [ -47.8602, 6.06762, 19.4679 ], [ -48.4793, 7.66521, 19.0363 ], [ -46.8111, 7.22149, 20.7884 ], [ -19.9731, -15.6546, 34.7426 ], [ -20.7104, -17.2958, 35.137 ], [ -21.4644, -15.3162, 33.3837 ], [ 17.9475, 15.6568, 29.2156 ], [ 19.1163, 16.5596, 30.0726 ], [ 17.9298, 14.0525, 29.9794 ], [ -18.4717, -0.19132, 43.7242 ], [ -19.2924, -1.41627, 44.7946 ], [ -19.4445, 0.738231, 42.276 ], [ 44.3559, 4.50697, 32.6141 ], [ 44.1828, 4.89996, 34.2746 ], [ 42.9289, 3.86871, 31.9745 ], [ -8.33199, -35.2296, -11.7766 ], [ -6.9831, -34.347, -12.4025 ], [ -9.29483, -36.0207, -12.7906 ], [ 56.0617, -21.5157, -12.261 ], [ 58.1325, -21.5188, -12.5096 ], [ 55.8895, -21.9182, -10.5876 ], [ 17.895, -1.88947, 5.70343 ], [ 18.325, -0.227965, 5.49523 ], [ 16.2286, -2.33694, 4.68643 ], [ -38.6747, -8.6146, 43.8689 ], [ -37.141, -9.49851, 43.6401 ], [ -39.1514, -8.57986, 45.5981 ], [ 4.19337, -11.4664, -10.5848 ], [ 5.45071, -11.392, -9.28904 ], [ 4.70566, -12.8839, -11.9025 ], [ 22.6087, 20.0184, 15.0321 ], [ 21.4855, 19.0293, 14.0956 ], [ 24.1497, 18.9931, 15.3838 ], [ 12.6903, 18.4032, -11.784 ], [ 13.5876, 17.1004, -12.0551 ], [ 12.1995, 18.5783, -10.1199 ], [ 23.2616, 49.7322, 30.9216 ], [ 22.3042, 51.3631, 31.0044 ], [ 24.8629, 49.7192, 31.8848 ], [ -4.17386, 8.4467, 5.18769 ], [ -4.17366, 6.87762, 6.54696 ], [ -4.29308, 8.23647, 3.428 ], [ 12.3849, -26.8728, 25.8989 ], [ 12.8015, -27.83, 27.2034 ], [ 13.6191, -26.4464, 24.3782 ], [ -0.951529, 20.0147, 49.7734 ], [ 0.368203, 20.8531, 49.1734 ], [ -0.922413, 20.0645, 51.6587 ], [ 32.766, 41.0508, 0.149752 ], [ 33.8148, 42.608, 0.818811 ], [ 32.7073, 39.8599, 1.37983 ], [ 27.2913, 17.8046, -33.3979 ], [ 27.9252, 16.2463, -34.0542 ], [ 27.5664, 17.5671, -31.4549 ], [ -21.3446, 46.1978, -1.18124 ], [ -20.7569, 44.389, -1.46867 ], [ -19.9371, 46.281, 0.158332 ], [ 5.68589, -29.1019, 31.8644 ], [ 7.14234, -30.2968, 32.2538 ], [ 6.55787, -28.1955, 30.5136 ], [ 2.71995, 29.2292, 1.13745 ], [ 3.89977, 29.253, -0.406051 ], [ 1.41355, 28.245, 1.20685 ], [ -11.105, -14.0205, 9.98857 ], [ -10.9114, -15.6061, 10.9529 ], [ -10.3666, -14.3458, 8.17283 ], [ -5.62555, 6.15312, 13.2115 ], [ -5.18004, 7.85502, 13.8388 ], [ -4.97166, 4.92811, 14.519 ], [ 24.5994, -10.9822, -2.18794 ], [ 24.005, -12.0729, -3.74671 ], [ 22.9672, -10.2076, -1.40796 ], [ 24.4689, 11.4957, 41.9958 ], [ 23.2518, 11.3979, 40.4597 ], [ 25.8677, 11.9981, 40.9716 ], [ 16.5944, 27.9257, 53.6607 ], [ 14.8969, 27.6089, 53.6917 ], [ 17.0194, 29.3266, 52.5094 ], [ -10.2896, 12.6411, 17.7653 ], [ -9.40684, 12.9178, 16.6179 ], [ -10.1786, 10.7243, 18.002 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
12491589789123918228676882825978720977646407619692379418176712413114349758042748037872618850548419639925950606396132760140254430392012459900048069902324275
1
CP2K
DFT-revPBE0+D3
null
[ [ 0.0830178, 0.0871971, 0.00589236 ], [ -0.0100473, -0.0148421, 0.00101082 ], [ -0.0797096, -0.0767062, -0.0045981 ], [ 0.0585352, -0.0721315, 0.0233068 ], [ -0.0408902, 0.0260386, 0.00183247 ], [ -0.00389033, 0.0444094, -0.0313167 ], [ -0.02396, -0.01711, -0.0106806 ], [ 0.0217525, 0.0132465, 0.0148251 ], [ 0.00246261, -0.00499893, -0.00258379 ], [ 0.0120911, 0.00301664, -0.015266 ], [ -0.0248404, -0.00560473, 0.0116632 ], [ 0.0161836, 0.00024607, -0.00300123 ], [ 0.0217098, -0.00170275, -0.0244186 ], [ -0.00953153, -0.010642, 0.00557368 ], [ -0.0231801, 0.0183194, 0.0156028 ], [ 0.0517003, -0.0254749, -0.0646653 ], [ -0.0194025, 0.0500483, 0.052902 ], [ -0.0331908, -0.0234965, 0.00988853 ], [ -0.00294007, -0.0323669, -0.0735699 ], [ -0.0008013, 0.0289813, 0.0596708 ], [ 0.00915355, 0.00561624, 0.0166981 ], [ -0.0164017, 0.0818875, -0.0239844 ], [ -0.0166645, -0.0326639, 0.0172384 ], [ 0.0402365, -0.0354406, 0.00597489 ], [ 0.0396647, -0.00007808, 0.0120015 ], [ -0.0182496, 0.0184763, 0.00853859 ], [ -0.0182222, -0.0153915, -0.0152224 ], [ 0.0606713, 0.00116447, -0.022745 ], [ -0.0523842, -0.00860122, 0.0298531 ], [ -0.00018657, 0.00783755, -0.00236462 ], [ 0.0222915, 0.0170908, 0.0309659 ], [ -0.0269284, 0.0101958, -0.00212625 ], [ 0.00643349, -0.0310199, -0.0274186 ], [ -0.0384196, 0.00439812, 0.0274147 ], [ 0.0195763, 0.0165504, -0.0180895 ], [ 0.0150442, -0.0188324, -0.00643235 ], [ -0.0107942, -0.0130628, 0.0126385 ], [ -0.0172704, 0.00315032, 0.00825442 ], [ 0.0258691, 0.0121354, -0.0224277 ], [ 0.0264462, 0.0103354, -0.0324145 ], [ -0.0249123, -0.0205147, 0.0131817 ], [ -0.00003293, 0.003961, 0.0196093 ], [ 0.0180372, 0.0124595, -0.0167953 ], [ -0.0101002, -0.00402404, 0.0190024 ], [ 0.00065085, -0.00954388, 0.00166444 ], [ 0.0228701, -0.114629, 0.0052002 ], [ -0.00001541, -0.00303355, 0.00624682 ], [ -0.0217222, 0.115448, -0.00910186 ], [ -0.125281, -0.0797327, -0.0765985 ], [ 0.0305959, -0.0143528, 0.0685132 ], [ 0.0898413, 0.0930153, 0.00768028 ], [ -0.0422682, -0.0180172, -0.0124668 ], [ 0.00087372, 0.00544985, 0.0153887 ], [ 0.0387805, 0.0147036, -0.00239063 ], [ -0.0240392, 0.0078465, 0.0366284 ], [ -0.0135682, 0.00492642, -0.0384322 ], [ 0.0411597, -0.0109794, 0.00177894 ], [ -0.0233363, 0.0468067, -0.0849139 ], [ -0.0246196, -0.0214523, 0.0400624 ], [ 0.0471821, -0.020335, 0.0341791 ], [ -0.0771664, -0.0132701, -0.109003 ], [ 0.00084489, -0.0274677, 0.0132792 ], [ 0.074989, 0.0391629, 0.102589 ], [ 0.13262, 0.0642661, 0.0546056 ], [ -0.0535842, -0.0770058, -0.0856864 ], [ -0.0660062, 0.01656, 0.030565 ], [ 0.0714762, 0.0365948, 0.0436589 ], [ -0.0587927, 0.0000325, -0.0149046 ], [ -0.00991085, -0.0324674, -0.0208284 ], [ -0.0129912, 0.0286692, -0.0927885 ], [ 0.0267102, -0.0491447, 0.0545625 ], [ -0.0138275, 0.0241374, 0.0335107 ], [ -0.0157763, -0.0169772, -0.00081845 ], [ 0.0000094, 0.0105695, 0.010468 ], [ 0.0146338, 0.014073, -0.0111612 ], [ 0.118267, 0.0281858, 0.020581 ], [ -0.0749384, -0.0655724, 0.012935 ], [ -0.0391862, 0.0352947, -0.0380879 ], [ -0.0836366, -0.0433474, -0.00479358 ], [ 0.0345108, 0.00766754, 0.00526429 ], [ 0.0500089, 0.04473, -0.00431265 ], [ -0.0367657, 0.0210722, -0.0200712 ], [ 0.0262899, -0.00844815, 0.0240624 ], [ 0.0130211, -0.0141838, 0.00264615 ], [ 0.0363669, 0.00461426, -0.0711932 ], [ -0.0397193, 0.02333, 0.0416453 ], [ -0.00126234, -0.0275654, 0.0364807 ], [ -0.00553533, -0.0164898, 0.0381561 ], [ 0.00531781, 0.0143164, -0.0307068 ], [ -0.00489963, 0.0156373, -0.00697039 ], [ -0.0946001, -0.0102963, -0.0392635 ], [ 0.0316453, -0.0213655, 0.0389705 ], [ 0.0588589, 0.0189551, 0.00187272 ], [ -0.0443157, -0.0491492, -0.0535089 ], [ 0.049521, 0.0346384, 0.0475539 ], [ -0.00745097, 0.00244952, 0.00390753 ], [ 0.0124304, 0.0176355, 0.0506672 ], [ 0.00250673, -0.0145813, -0.00614384 ], [ -0.0183304, -0.00889778, -0.0422004 ], [ 0.0144276, 0.0511027, 0.0465799 ], [ -0.0183185, 0.00514314, -0.0350819 ], [ 0.00387451, -0.0565272, -0.00359108 ], [ -0.0494322, 0.00788699, -0.00983055 ], [ 0.0495655, 0.0050714, 0.0239939 ], [ -0.00776719, -0.0167456, -0.0197169 ], [ -0.102141, -0.0117763, 0.0880924 ], [ 0.0444609, -0.0348264, 0.0036018 ], [ 0.0591026, 0.0465479, -0.0869055 ], [ -0.027987, -0.0217416, -0.061467 ], [ 0.0323408, 0.0158344, 0.0621881 ], [ 0.00003763, 0.0151789, -0.00523847 ], [ 0.031276, 0.0324792, 0.0629882 ], [ -0.0323006, 0.028092, -0.043592 ], [ 0.0004457, -0.0567367, -0.0248541 ], [ -0.071892, -0.00643596, -0.051148 ], [ 0.0229989, 0.00364833, 0.0135958 ], [ 0.0502542, 0.00717912, 0.0378768 ], [ -0.0456837, -0.0148936, -0.039654 ], [ 0.0550856, 0.0455713, 0.0359342 ], [ -0.00928324, -0.0234386, 0.00358642 ], [ 0.0172761, 0.00571174, -0.0267637 ], [ -0.0182416, 0.00936921, -0.00818952 ], [ -0.0027257, -0.0224748, 0.0343747 ], [ 0.0943958, 0.0244799, -0.026063 ], [ -0.00757677, 0.0159772, 0.0710485 ], [ -0.0831828, -0.0322877, -0.0379946 ], [ 0.056105, 0.0461398, 0.15618 ], [ 0.0295504, 0.0424252, -0.0362436 ], [ -0.0916592, -0.0860797, -0.116816 ], [ 0.0922192, 0.0107811, -0.0625955 ], [ -0.0844861, -0.00645752, 0.00042703 ], [ -0.0142537, -0.00845939, 0.0526763 ], [ -0.0730319, -0.0783373, -0.0216839 ], [ 0.00183079, 0.0526611, -0.0137183 ], [ 0.0639041, 0.0238594, 0.034703 ], [ -0.0251963, 0.00872624, -0.0120818 ], [ 0.0201201, -0.00873638, 0.001149 ], [ 0.00184008, -0.0050625, 0.0179626 ], [ -0.00283561, -0.0341478, -0.0452607 ], [ 0.0154117, -0.0167289, 0.00113139 ], [ -0.0160054, 0.042346, 0.0448027 ], [ 0.0286731, 0.00542948, 0.0268152 ], [ -0.0176662, -0.019641, -0.0184115 ], [ -0.0141173, 0.00674485, -0.00410151 ], [ -0.0857315, 0.135841, -0.0260443 ], [ 0.0955799, -0.137529, -0.0124924 ], [ -0.00747487, 0.00014536, 0.0393699 ], [ -0.0103483, 0.0141765, -0.00671516 ], [ 0.0271917, -0.0286139, 0.0147458 ], [ -0.0166927, 0.0127895, -0.00700742 ], [ 0.0221618, -0.00893235, 0.0899656 ], [ -0.00904012, 0.028957, -0.0546378 ], [ -0.00505073, -0.0242256, -0.0300828 ], [ -0.0190087, 0.0931264, -0.128966 ], [ 0.0438731, -0.0715819, 0.0710634 ], [ -0.0326358, -0.0172356, 0.0539016 ], [ -0.097212, -0.0511962, 0.0759615 ], [ 0.0958741, 0.0420577, -0.0402257 ], [ -0.00081165, -0.00540567, -0.0324042 ], [ 0.0413262, 0.113024, -0.040556 ], [ -0.03738, -0.0583489, -0.0197889 ], [ 0.00223831, -0.0507239, 0.0551337 ], [ 0.00105449, 0.00258713, 0.0674917 ], [ -0.00056793, -0.0113026, -0.012899 ], [ -0.00242984, 0.0116835, -0.0554879 ], [ 0.0616675, -0.0469811, 0.0259484 ], [ -0.0315219, 0.025806, -0.020272 ], [ -0.0271702, 0.0292507, -0.0137257 ], [ 0.0439591, -0.0104019, -0.00843671 ], [ -0.0266949, 0.0108411, 0.00400913 ], [ -0.0185183, 0.00123734, 0.00063388 ], [ 0.145766, 0.102439, -0.0171405 ], [ -0.038445, -0.0176781, 0.035835 ], [ -0.100974, -0.0913026, -0.0165837 ], [ 0.00495887, -0.0253953, -0.0183973 ], [ -0.00468905, 0.012718, -0.0078727 ], [ -0.00171629, 0.0116537, 0.0326376 ], [ 0.00723998, -0.0072103, 0.0220977 ], [ 0.0004103, -0.0140792, -0.0150957 ], [ -0.00756655, 0.0134114, -0.017049 ], [ -0.0586342, -0.00749927, -0.017987 ], [ 0.0214926, 0.0379094, 0.0391923 ], [ 0.0386434, -0.0223901, -0.0206697 ], [ -0.0391154, -0.00984955, -0.0477656 ], [ 0.0116468, -0.00152512, 0.0471568 ], [ 0.0260474, 0.00546347, 0.00306893 ], [ 0.066957, 0.0211114, -0.0105555 ], [ -0.0595145, -0.00231905, -0.00299325 ], [ -0.0117442, -0.015352, 0.00919172 ], [ -0.193048, -0.115888, 0.295762 ], [ 0.212324, 0.0776266, -0.284662 ], [ -0.0224355, 0.0388436, -0.0108188 ] ]
null
[]
null
null
null
-1,103.46713
null
0.06275
0.371716
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
2024-08-16T15:25:41
4879673498503420659609093825925691430042401139576159393343322569751322050319408430074378787647803444636292677373549174112095510507032251103300952250367250
PO_4879673498503420659609093
null
null
null
[ "dataset_1593" ]
[ "DS_o73heom14iew_0" ]
2023-12-02T03:34:45
7025195148646600742247099511122531084176069455844229980523565152963529265159920889205467879668388663612618770787745060558928129164683953782232255059124733
CO_7025195148646600742247099
HO_PNAS_2019
[ "Bingqing Cheng", "Edgar A. Engel", "Jörg Behler", "Christoph Dellago", "Michele Ceriotti" ]
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
[ "H", "O" ]
2
1,588
1,588
304,896
0
1,588
0
1,588
0
1,588
-1,103.092353
0.297546
0
2023-12-01T22:35:10
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 0.6666666666666666, 0.3333333333333333 ]
CC-BY-4.0
{'source-publication': 'https://doi.org/10.1073/pnas.1815117116', 'source-data': 'https://archive.materialscloud.org/record/2018.0020/v1', 'other': None}
10.60732/07f8deb4
7774291943157861027758179806068050983822710803038044997950888263145926699185545316051644155051725658307623894049230572597026269274882658516442647251308128
DS_o73heom14iew_0
HO_PNAS_2019__Cheng-Engel-Behler-Dellago-Ceriotti__DS_o73heom14iew_0