Dataset Viewer
chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
sequence | elements
sequence | elements_ratios
sequence | nelements
int32 | nsites
int32 | cell
sequence | positions
sequence | pbc
sequence | dimension_types
sequence | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
string | atomization_energy
float64 | cauchy_stress
string | 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
sequence | configuration_names
sequence | configuration_dataset_ids
sequence | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
sequence | dataset_description
string | dataset_elements
sequence | 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
sequence | dataset_nperiodic_dimensions
sequence | dataset_publication_year
string | dataset_total_elements_ratios
sequence | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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| 1 |
LAMMPS
|
C-GAP-17
| null |
[[2.21482296, -0.47276718, -0.54493566], [4.7620578, -2.46155924, 4.31522044], [0.8628379, -5.17794517, 0.05481647], [0.31772593, -4.04144474, -7.23875835], [-2.10941387, -2.56899868, 0.46225383], [2.59045111, -2.38859518, 0.85830293], [3.44911806, -3.42547987, 0.64998782], [4.91144611, -2.86204739, 3.34659269], [-3.09806994, 2.20950178, 2.67876777], [1.5808522, 6.09531222, 0.34060673], [0.41257645, 0.94314356, 8.02264413], [0.53946411, 2.41947479, -2.47116612], [-0.53302414, 2.40189662, 0.6526491], [-5.26067684, 0.20959001, -8.8670689], [0.93361097, -0.45253617, 0.05020926], [-4.55582487, 3.66863244, -7.61651995], [0.26923842, -0.17057344, -0.42502873], [2.26380359, -2.38193932, 1.20257001], [3.80059566, -0.88435741, -1.91729586], [-5.71830921, 1.62674841, -7.54788526], [-0.43570643, -6.90834941, -1.33843068], [2.32398374, 4.36148589, 4.06790433], [1.03935473, 5.8634087, 0.10424612], [-1.12041744, 7.97783254, 5.01385238], [-0.25395411, -4.22458445, -3.22751535], [-2.32773095, -1.96421205, -0.97506569], [1.10171776, -4.15558822, -1.88025272], [-0.28258383, 1.3129294, 5.20136266], [-1.35403642, 0.6611531, -6.84299404], [-0.61131075, 2.68443612, 3.52838663], [2.1807651, -2.94727275, 5.16865775], [5.43778476, -0.72756305, 7.43719157], [-1.48150376, 6.41582765, 3.40583266], [0.32295295, -0.76012964, -4.54388121], [1.73978429, -6.84859173, -7.28893293], [-3.14513805, 0.41559251, 1.26139557], [-3.56953404, -2.49786345, -9.39519727], [-5.36501344, 5.9652605, -12.67528237], [2.60334804, -7.00248991, 0.12980945], [-0.51287187, 4.00705065, 4.87048768], [-0.34445756, -1.08967716, 3.31656157], [-2.5375826, -0.98158324, 1.08121443], [-1.74940024, -2.78819395, -3.05480013], [2.46150267, 3.04348101, -3.3156505], [-0.82947124, 4.55133882, 5.6276429], [0.63211412, -1.99635409, -4.53652236], [0.54658549, 4.78573595, 6.27005452], [-2.47948829, 1.93454491, 0.22264925], [-2.79766713, 6.49660725, 1.06152544], [-4.82147994, 3.5067776, -5.84014463], [-1.09201656, -5.11955735, -4.05605688], [3.74029896, -3.22657636, -0.55098631], [-2.00960991, -7.46175269, -3.89970487], [0.31531149, 0.87661946, -2.07399485], [-0.4900544, 5.23070525, 2.10447601], [-0.33449561, 5.4064047, 1.67263022], [-0.5183774, -1.96358291, 0.35991645], [2.9655064, 2.20412948, -1.48265906], [-2.86696086, 0.96201672, -4.61703245], [-2.73619381, 7.30008151, -1.91237745], [-4.0322372, 7.25668018, 0.32230829], [0.44225981, 0.18516789, 7.11885963], [0.58126013, -12.47199201, 2.95766605], [-3.29868504, 1.18164118, 3.6705859], [-0.98870276, 2.39165256, 0.38259217], [0.80005724, 2.94505536, 5.38016187], [-0.47667507, -1.55005716, 1.21648842], [-0.400005, -3.74938827, -0.48592798], [4.28662552, -3.29577521, 5.99441829], [-3.2419345, -2.35030978, 3.24573254], [-0.96029139, 0.72333173, 2.40997181], [2.91431286, 4.12473526, 0.22943758], [0.21830998, 0.04290052, 5.26018446], [0.22416071, -5.59498291, -6.1239151], [-2.1800138, -7.93377968, -9.67750621], [-0.37674853, -2.83269371, 2.27139595], [-1.36399276, -3.62140079, 0.13245616], [-0.73251242, -2.78148602, 1.18765983], [-1.11602132, 7.06146357, 2.30334471], [3.03905507, -9.96231822, -0.87876478], [5.91818536, 2.02666908, 3.71062794], [-1.18573263, -4.68828156, -2.94207675], [-1.97638476, 3.21978338, -3.08524916], [3.76641228, -4.25818502, 7.2621078], [-0.62661755, -3.54665945, 2.35461998], [3.97696757, -4.23560871, -0.06583321], [2.55203533, 3.73510355, 0.16373234], [-2.14984937, 3.84327164, 3.71640263], [-2.90272095, -2.34377682, 0.22663084], [1.07698558, 3.74754045, 0.79863436], [0.47757995, 0.65138747, 0.90637321], [-3.90500871, 4.80949031, -5.32371356], [7.48104286, -11.27975072, 1.80486949], [0.98379674, 3.92073936, -2.15852287], [-1.54072746, 0.49119904, 2.89445409], [-1.90035679, 0.64156478, 2.27203339], [-2.11439958, 3.62447641, 7.35424155], [2.4520362, 4.76324602, -2.65877767], [2.28537686, -4.41892181, -7.05027972], [-0.98948679, 2.43967211, -2.73137204], [1.40176568, 3.48138769, -0.76958619], [5.27176331, -5.67106222, 8.80949825], [-2.78132363, 6.30056782, -4.33388003], [-5.96289674, 1.6503698, -1.7427245], [-0.73752934, 0.52061724, -0.84450666], [3.45772253, 4.32633832, 9.71379641], [3.02204145, 0.55362494, -2.91253244], [2.6868988, 0.95802824, -4.30243402], [-3.2531746, 3.13344521, -7.63836513], [4.58342655, 0.63497882, 2.41877178], [-2.9795645, -1.68444998, 2.01851238], [1.38448687, 1.80808414, -0.38292139], [5.91309, -2.8674928, 3.24276156], [-2.09420914, 7.0190805, 12.5206949], [-1.34311019, -2.88006981, -3.50803992], [2.7604097, 1.11349372, 1.91084092], [-1.18917095, 7.84538201, 0.97734368], [0.75837107, 1.1532267, 3.78453269], [-0.68040866, -1.07772427, 1.42395987], [-4.27354373, -0.72268226, -2.31927077], [0.22248645, 1.98912071, -2.07414934], [-3.6437674, 0.34537627, -0.08193429], [-2.89390506, 6.23096439, -0.94400087], [0.17558601, -1.88259023, 1.30383086], [1.53692632, -3.70824985, -5.73614085], [3.56632766, 1.31522057, 4.60432787], [-0.00978483, 0.50007381, -1.64209245], [2.81523595, 2.42997311, 8.20047367], [-1.38441036, 0.74437645, -7.81951839], [4.75080758, -2.03103882, 2.57020956], [2.08437495, 0.65729936, -2.03801105], [-0.8536542, -1.08115859, -3.91973118], [-3.34914309, -0.97193394, 0.35285805], [1.49763408, 1.56031877, -0.97974475], [-3.62575125, -0.00533309, -5.32252526], [-1.89221142, -5.54983436, 5.86146061], [1.32564075, 0.73513151, -4.70063984], [-4.49725499, 8.67108901, -6.73621282], [4.86790038, 0.50855818, 3.93291162], [-4.84220408, 0.06860853, -3.28606591], [-3.7671246, -5.37002913, -1.08442053], [-0.59030232, 4.97992726, 0.5141792], [0.59819228, -7.03099927, -9.594706], [0.96011648, 3.47515914, -1.60728808], [-1.64310891, -1.13697735, -3.3510178], [-8.76888425, 5.09788317, -8.8442563], [3.44388241, 0.4692058, 4.1872507], [2.06446072, -2.54357057, -0.42614389], [6.35557468, -4.57024621, 13.23966176], [3.59168229, 7.47329449, 2.62723305], [3.07589137, -10.26466511, -3.98135263], [5.32339064, -0.96265314, 10.5453273], [-1.95352731, 2.2887661, -6.61480481], [2.79833247, -0.77987112, 8.70042248], [0.39078187, 3.4542847, 0.74735019], [0.84393055, 3.33551052, 7.15057898], [0.75536433, 3.99636019, -1.24185582], [1.60390959, -1.54827541, 6.2241249], [-1.35857192, -3.07811472, 3.39306394], [1.64096308, -6.70235197, -8.86418233], [0.60662394, -1.25064998, 0.53275606], [2.77500668, -1.50528141, 2.77618983], [2.23753949, -2.44433333, -1.94246641], [1.63202643, -3.24702674, 2.90327183], [-3.00640739, 0.59659817, -1.20074214], [-6.16686981, 3.59842697, -4.19159355], [-0.0107919, -1.59906001, -4.63130633], [-1.74830332, -5.99157794, -1.35641746], [4.26718656, -3.9393988, -0.78010887], [-3.50288278, -0.01893124, -5.42666786], [0.94655407, -4.04736886, -0.45549986], [0.80622214, 2.08054808, 6.05650761], [0.01577354, -5.31342822, -4.13130396], [4.94858811, -3.02272296, -2.32307169], [-4.77319167, -0.76396791, 3.85368586], [-0.75940123, 3.13858148, -2.21388827], [-1.94738119, -4.37653076, -0.50036008], [2.38118379, 0.11376199, 0.79056125], [-0.57699245, -0.28885891, -7.38047183], [4.79450051, -2.57980944, 6.07476398], [1.6423949, -2.77518125, -6.07790546], [-2.07214562, -0.79427763, -7.63081316], [-3.67711945, 5.48545459, -8.21650569], [0.02277484, -1.50403088, -1.55942801], [0.72548601, -3.5521116, -6.61554467], [3.08060966, 4.84789099, 4.18718241], [-5.15610762, 1.54130169, 1.27159321], [2.83928524, 3.98730599, -0.69588943], [-3.14114615, 5.0568703, -2.40485281], [-5.14135078, -1.33599729, 4.69220566], [-2.25749621, 6.0712423, 0.93184354], [-0.95924391, 3.75265042, 8.84978117], [-0.25349478, 3.41363018, 6.01175643], [-1.22347034, -2.82362363, 2.93663787], [-0.6101226, -0.20089685, 2.40929071], [1.3401456, -3.48601242, 5.07569671], [1.51361009, 1.23733262, -0.53812342], [5.23314516, -2.3058885, 5.10009814], [-3.63608221, 1.71182345, -1.53485887], [-2.34407872, -2.66716295, -2.74725378]]
| null |
[]
| null | null | null | null | null | 15.380804 | 6.0325 |
{"density": 1.9, "hash": "6653789768632754908543035661230654846444053506879087716553656985464869792697338480778869225508654852837575416297538761776449768734983134643033206507224294", "id": "MD_6653789768632754908543035"}
|
MD_6653789768632754908543035
| 2025-04-16T22:57:08 |
7881803491425431034502188477388255170790600933851206352583244745470437221500129583469249857266040968577346076870062118357698777454035036372387429917348010
|
PO_7881803491425431034502188
|
{"anneal-temp": 3800, "gap-17-energy": [-157.65247771, -157.3105372, -158.2025176, -157.91553393, -157.63683624, -157.97036601, -157.62235159, -157.48911721, -156.72619874, -156.99756462, -157.84689136, -157.77755458, -158.16422399, -157.402916, -156.97953921, -156.97830537, -157.65113664, -157.73403128, -157.31464058, -157.1592605, -157.75034496, -157.82209425, -157.44199119, -157.77475544, -157.51430635, -158.11385188, -158.42425965, -157.45455911, -157.55287301, -158.03003929, -157.21970843, -157.46383778, -157.91809359, -157.29271026, -156.91013288, -158.40915142, -157.55408341, -157.11785283, -158.17094202, -157.06702547, -157.80907593, -157.19917953, -157.95423223, -157.16280888, -157.69382579, -157.09426615, -157.68200867, -158.05824135, -156.98583753, -156.87368433, -157.98716955, -157.76179029, -157.95123513, -157.22541073, -157.04186984, -157.30612902, -157.83906729, -157.5925751, -156.76496009, -157.5069223, -157.61681106, -157.76117489, -157.32398232, -157.06666485, -158.06596239, -158.28436957, -158.10779161, -157.80031276, -157.35270152, -157.09508589, -157.53645675, -158.14092485, -157.08766622, -157.48668478, -157.12243737, -157.46658917, -157.02503922, -158.56618387, -158.08906466, -157.31202223, -157.11746635, -156.5024267, -157.97836197, -158.02498067, -157.8369348, -158.14187738, -157.31105757, -158.36719428, -157.22306254, -158.17906582, -157.46024463, -158.09946899, -157.77945449, -157.86587347, -157.03984687, -157.47842386, -156.01655241, -157.4268985, -157.71058463, -157.84568626, -157.03156143, -157.81820445, -158.24271225, -156.99485736, -158.06696064, -157.48125749, -157.27988432, -158.39767478, -156.63852368, -157.33880262, -155.38798738, -157.37562914, -157.29172766, -157.13588867, -157.07305613, -157.39330564, -158.09458265, -158.32927198, -158.06438685, -156.47233077, -157.71674741, -156.608888, -157.35647252, -157.4317563, -157.83855965, -157.44774274, -157.58597667, -156.34134934, -157.04236316, -157.76957522, -157.67371353, -158.17188551, -157.21292123, -157.24189022, -158.04662442, -157.42683263, -157.59515695, -157.48444331, -157.31217414, -157.4419858, -157.0216769, -157.86553758, -157.46410312, -156.85380603, -158.43229266, -156.86868793, -157.58448931, -157.5547208, -157.44993665, -157.09529912, -157.64258213, -157.20504757, -157.65059451, -157.03675147, -158.52761754, -157.65625323, -156.87114491, -157.90160927, -158.39998322, -156.19803365, -157.91943881, -158.08713885, -157.45487771, -157.72958158, -158.57136746, -156.89879731, -157.62492509, -158.25094022, -156.82111136, -156.63903788, -157.07304553, -157.27513176, -157.57139408, -157.80828056, -157.51812555, -157.55536924, -158.18758651, -156.19264786, -155.7907004, -157.49042688, -158.05449468, -157.84895645, -156.91404698, -158.47851848, -157.97225151, -157.24397715, -157.97594973, -157.79505728, -157.66087428, -157.26841142, -157.58009868, -158.28567275, -157.46388848, -157.2842907, -157.35940346, -158.10143077, -157.56236034, -157.21093909, -157.69160241, -157.63272849], "timestep": 146, "hash": "11341507161099373587394173111121128954796160780876689993113371482260941476879395011758502458924937885563358331936523585717092147741172360559630126004725947", "id": "MD_1134150716109937358739417"}
|
MD_1134150716109937358739417
| null |
[
"density-1.9-T-3800"
] |
[
"DS_mma0w04wa4cs_0"
] | 2023-12-01T23:32:44 |
10002098307192453604140841061320874077286770154498081146848855001534443370234222651178611145431221183354962249829182525897216067144109543757485024910692821
|
CO_1000209830719245360414084
|
C_Gardner_2022
|
[
"John L. A. Gardner",
"Zoé Faure Beaulieu",
"Volker L. Deringer"
] |
Approximately 115,000 configurations of carbon with 200 atoms, with simulated melt, quench, reheat, then annealing at the noted temperature. Includes a variety of carbon structures.
|
[
"C"
] | 1 | 115,199 | 115,206 | 23,041,200 | 0 | 115,199 | 0 | 115,199 | 0 | 0 | null | null | 0 | 2023-12-01T18:47:14 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.48550/arXiv.2211.16443', 'source-data': 'https://github.com/jla-gardner/carbon-data', 'other': None}
|
10.60732/8ecd90ee
|
6205379150730409103671282258536325634313857730573039030260293712353547331802230898917719539201075390272678467400170154602853144147860636889737370600137341
|
DS_mma0w04wa4cs_0
|
C_Gardner_2022__Gardner-Beaulieu-Deringer__DS_mma0w04wa4cs_0
|
C200
|
C
|
A
|
[
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6,
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6,
6,
6,
6,
6
] |
[
"C"
] |
[
1
] | 1 | 200 |
[
[
12.38075404960777,
0,
0
],
[
0,
12.38075404960777,
0
],
[
0,
0,
12.38075404960777
]
] |
[
[
11.33767552,
8.12898026,
10.72277299
],
[
3.98291334,
4.27074111,
5.12980449
],
[
0.99467597,
11.01290358,
6.40571548
],
[
7.19517426,
4.65536161,
2.37695621
],
[
6.01770265,
1.98153969,
1.2209553
],
[
0.95258884,
8.38674755,
6.46068603
],
[
11.81094223,
1.4192925,
10.63541439
],
[
9.02834299,
0.64119182,
6.70427736
],
[
0.47675436,
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],
[
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],
[
3.02789911,
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],
[
4.92489063,
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1.79480077
],
[
6.16696502,
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],
[
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],
[
2.8798872,
7.84215533,
4.18870623
],
[
4.32473358,
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9.16924835
],
[
1.64935167,
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],
[
4.54632431,
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],
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| null |
[]
| null | null | null | null | null | 8.615066 | 3.589342 |
{"density": 2.1, "hash": "9439566743853659273365113228029572306807713394002650644100149158846171937852133029354343652361085662577645004004568929484753890316944787340661512829966025", "id": "MD_9439566743853659273365113"}
|
MD_9439566743853659273365113
| 2025-04-17T22:26:41 |
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|
PO_2409580031708050323042966
|
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|
MD_8288355979698927827648389
| null |
[
"density-2.1-T-2600"
] |
[
"DS_mma0w04wa4cs_0"
] | 2023-12-01T23:32:48 |
1000699965158154266720992032503715605644343290709250370031866221241144145533459097989877628955864124542436521266944378422320059127190907807769037213767392
|
CO_1000699965158154266720992
|
C_Gardner_2022
|
[
"John L. A. Gardner",
"Zoé Faure Beaulieu",
"Volker L. Deringer"
] |
Approximately 115,000 configurations of carbon with 200 atoms, with simulated melt, quench, reheat, then annealing at the noted temperature. Includes a variety of carbon structures.
|
[
"C"
] | 1 | 115,199 | 115,206 | 23,041,200 | 0 | 115,199 | 0 | 115,199 | 0 | 0 | null | null | 0 | 2023-12-01T18:47:14 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.48550/arXiv.2211.16443', 'source-data': 'https://github.com/jla-gardner/carbon-data', 'other': None}
|
10.60732/8ecd90ee
|
6205379150730409103671282258536325634313857730573039030260293712353547331802230898917719539201075390272678467400170154602853144147860636889737370600137341
|
DS_mma0w04wa4cs_0
|
C_Gardner_2022__Gardner-Beaulieu-Deringer__DS_mma0w04wa4cs_0
|
C200
|
C
|
A
|
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[
"C"
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[
1
] | 1 | 200 |
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| null |
[]
| null | null | null | null | null | 10.368014 | 3.680112 |
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|
MD_4696679197287174752667086
| 2025-04-17T01:57:13 |
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|
PO_9618621583716460207995174
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|
MD_1174067486712068043253430
| null |
[
"density-2.6-T-2000"
] |
[
"DS_mma0w04wa4cs_0"
] | 2023-12-01T23:32:45 |
10007949215441500223100481465747597117175878502321006661906622987987672032165005197300816675468279232847774467185532803633389261098898697194128746166123404
|
CO_1000794921544150022310048
|
C_Gardner_2022
|
[
"John L. A. Gardner",
"Zoé Faure Beaulieu",
"Volker L. Deringer"
] |
Approximately 115,000 configurations of carbon with 200 atoms, with simulated melt, quench, reheat, then annealing at the noted temperature. Includes a variety of carbon structures.
|
[
"C"
] | 1 | 115,199 | 115,206 | 23,041,200 | 0 | 115,199 | 0 | 115,199 | 0 | 0 | null | null | 0 | 2023-12-01T18:47:14 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.48550/arXiv.2211.16443', 'source-data': 'https://github.com/jla-gardner/carbon-data', 'other': None}
|
10.60732/8ecd90ee
|
6205379150730409103671282258536325634313857730573039030260293712353547331802230898917719539201075390272678467400170154602853144147860636889737370600137341
|
DS_mma0w04wa4cs_0
|
C_Gardner_2022__Gardner-Beaulieu-Deringer__DS_mma0w04wa4cs_0
|
C200
|
C
|
A
|
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[
"C"
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[
1
] | 1 | 200 |
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|
MD_1748200248915937584787630
| null |
[
"density-2.0-T-2400"
] |
[
"DS_mma0w04wa4cs_0"
] | 2023-12-01T23:32:44 |
10008709048716220950113602748274619880548603363131326312182531602960425241206272642207018449430536286853414775229668530435991143409382773221856149949517514
|
CO_1000870904871622095011360
|
C_Gardner_2022
|
[
"John L. A. Gardner",
"Zoé Faure Beaulieu",
"Volker L. Deringer"
] |
Approximately 115,000 configurations of carbon with 200 atoms, with simulated melt, quench, reheat, then annealing at the noted temperature. Includes a variety of carbon structures.
|
[
"C"
] | 1 | 115,199 | 115,206 | 23,041,200 | 0 | 115,199 | 0 | 115,199 | 0 | 0 | null | null | 0 | 2023-12-01T18:47:14 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.48550/arXiv.2211.16443', 'source-data': 'https://github.com/jla-gardner/carbon-data', 'other': None}
|
10.60732/8ecd90ee
|
6205379150730409103671282258536325634313857730573039030260293712353547331802230898917719539201075390272678467400170154602853144147860636889737370600137341
|
DS_mma0w04wa4cs_0
|
C_Gardner_2022__Gardner-Beaulieu-Deringer__DS_mma0w04wa4cs_0
|
C200
|
C
|
A
|
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[
"C"
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[
1
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[
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LAMMPS
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C-GAP-17
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| null |
[]
| null | null | null | null | null | 11.089727 | 4.65813 |
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|
MD_9934733554409723716826928
| 2025-04-16T23:02:16 |
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PO_1259515051052587664312586
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{"anneal-temp": 3000, "gap-17-energy": [-157.37692681, -156.79979052, -157.68425854, -158.18430334, -158.33163573, -157.88763455, -157.87014204, -157.87681011, -156.94518828, -157.65815965, -157.88224733, -157.31856367, -157.42414434, -158.08603614, -157.96357632, -157.77694775, -157.52668178, -156.94401516, -157.74550132, -157.818886, -157.8183913, -157.82664875, -157.80258435, -157.24412315, -157.12417708, -157.63944377, -157.47432847, -157.20361734, -157.47437967, -158.25120178, -158.09485997, -157.95161243, -157.49398452, -157.30334531, -158.29930586, -156.67095018, -157.50890022, -157.6486539, -157.79657134, -157.82009233, -158.23974693, -157.16095122, -156.49319417, -158.09111009, -158.06772342, -158.01929797, -157.78459616, -156.72515455, -157.17098642, -156.96179402, -157.44158714, -157.24668656, -157.16088938, -157.66050402, -158.27796012, -157.93018912, -158.18843737, -157.72218507, -157.37157653, -157.44207952, -157.90942926, -157.90010985, -157.95785, -158.21947625, -158.07528057, -157.09089036, -155.6758341, -157.97591407, -156.97307339, -157.98808114, -157.87971986, -157.66498431, -157.93899196, -157.32400776, -158.02462281, -158.08223062, -157.55677101, -157.79977935, -157.46606411, -158.17773353, -157.87638074, -158.07811715, -158.18835179, -157.90833502, -157.44178681, -157.38798954, -157.88573835, -157.97753314, -157.41380231, -158.0831134, -157.40554795, -158.05299942, -157.63863083, -157.87811535, -157.6164932, -157.91075963, -157.79626902, -157.020861, -157.06342222, -158.5468945, -157.90056495, -157.79618414, -157.85037229, -157.55344514, -158.18487377, -157.76559468, -157.86217174, -158.06367364, -157.31929516, -157.96847596, -157.62987287, -157.83131662, -156.9993192, -157.60568482, -157.62850032, -157.20893097, -158.13424357, -157.72227976, -157.77570233, -157.61152505, -157.80965911, -157.82375064, -158.05444568, -157.89316698, -157.62548097, -157.70241874, -155.53142045, -157.90828009, -158.13479876, -158.11865532, -158.03054671, -157.53016174, -157.84129605, -157.09739247, -158.06116866, -157.4493703, -157.95685872, -158.11243938, -158.10971763, -157.77485886, -157.73699546, -157.67128165, -157.96520021, -157.8325084, -157.97292523, -157.56884705, -158.18605086, -158.09484754, -157.55061837, -158.14842396, -158.17661143, -157.89384771, -157.02628786, -157.55646397, -157.03002384, -158.09044597, -158.11487496, -157.43326683, -157.25490565, -158.29579685, -156.62860013, -157.66391417, -157.76307393, -157.69943465, -157.87059327, -156.90873744, -157.61310191, -158.01743808, -158.26428655, -157.07370551, -158.17042348, -157.68619661, -156.24755415, -157.5256888, -157.74856306, -157.22631027, -157.46587727, -157.68575334, -157.50739725, -158.56714264, -158.53228763, -157.91295032, -157.24279684, -157.79378701, -158.38904336, -157.92595274, -157.74186714, -158.04861193, -157.64333011, -158.08591599, -157.50168372, -157.97164148, -157.54520814, -156.97061753, -157.26310345, -157.63798342, -158.2461121, -157.30411711, -157.31271621, -156.76238644], "timestep": 165, "hash": "380998333030997510346302871568117894867672761627409713572044907710050016007158126352741419813220932102323218151626993338492432498222605267041898298782181", "id": "MD_3809983330309975103463028"}
|
MD_3809983330309975103463028
| null |
[
"density-2.4-T-3000"
] |
[
"DS_mma0w04wa4cs_0"
] | 2023-12-01T23:32:43 |
1001234647696262656418958832063915717088727969075389187228712560311429918532038301454776572917457831988205681823250377773893252020321882041186142357723033
|
CO_1001234647696262656418958
|
C_Gardner_2022
|
[
"John L. A. Gardner",
"Zoé Faure Beaulieu",
"Volker L. Deringer"
] |
Approximately 115,000 configurations of carbon with 200 atoms, with simulated melt, quench, reheat, then annealing at the noted temperature. Includes a variety of carbon structures.
|
[
"C"
] | 1 | 115,199 | 115,206 | 23,041,200 | 0 | 115,199 | 0 | 115,199 | 0 | 0 | null | null | 0 | 2023-12-01T18:47:14 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.48550/arXiv.2211.16443', 'source-data': 'https://github.com/jla-gardner/carbon-data', 'other': None}
|
10.60732/8ecd90ee
|
6205379150730409103671282258536325634313857730573039030260293712353547331802230898917719539201075390272678467400170154602853144147860636889737370600137341
|
DS_mma0w04wa4cs_0
|
C_Gardner_2022__Gardner-Beaulieu-Deringer__DS_mma0w04wa4cs_0
|
C200
|
C
|
A
|
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| null |
[]
| null | null | null | null | null | 5.553549 | 2.23091 |
{"density": 2.9, "hash": "4759745861152278289235038693261594673316958637716600569628616804174133083099460749512553891876268794597765373711136172947725060175424559053576299322426983", "id": "MD_4759745861152278289235038"}
|
MD_4759745861152278289235038
| 2025-04-16T21:45:43 |
5027361117254767662411968248344673796202460266565898686672058864835798891878759836383827464964296178194763221521283974965995440087487789619949937505230056
|
PO_5027361117254767662411968
|
{"anneal-temp": 3600, "gap-17-energy": [-157.69971883, -157.26592683, -156.67680307, -156.74069704, -157.10822591, -156.98821537, -158.03203883, -156.89584661, -157.91733606, -157.03626, -156.56255842, -157.32646696, -157.65683407, -157.26624298, -156.70721945, -157.11156898, -156.99265536, -158.64514107, -157.07482426, -157.97695507, -156.95610276, -158.14978544, -157.37045955, -157.98434351, -156.76847549, -158.05576914, -158.11421284, -157.76849632, -158.08927549, -157.75005373, -157.64277087, -157.00066217, -157.35627612, -157.5798718, -156.69916394, -157.34628912, -156.99194028, -158.07445824, -157.95713734, -158.03286339, -156.1621716, -156.56723642, -156.87810167, -157.70882698, -157.36801993, -156.98356934, -156.82266379, -158.0460314, -157.34015231, -158.46892458, -157.98130732, -158.12742789, -157.42253896, -157.23145723, -158.30731278, -157.04299859, -157.77166204, -157.50773757, -157.57544492, -157.90319349, -157.99872308, -158.29461352, -158.0384516, -158.33368455, -156.67816667, -158.65708406, -157.10052233, -158.35977366, -157.94761436, -156.9784754, -158.01550752, -156.85161244, -157.11114705, -158.17830013, -158.23856932, -157.42535852, -156.81463323, -157.43404196, -156.98779985, -157.70089947, -158.06644581, -157.55972838, -157.26173335, -157.24820838, -156.87597971, -158.2359347, -158.21618979, -156.94418069, -157.38365712, -158.24133354, -157.37064463, -157.29126141, -157.59775709, -157.74869336, -157.57710269, -157.27337064, -157.13908519, -157.53885813, -157.87472413, -157.59122242, -157.27235346, -157.83909698, -157.93339881, -156.71685279, -158.41118183, -157.13296957, -157.79792282, -157.45500925, -157.74799271, -157.68098095, -157.54779154, -158.34018257, -158.44014757, -157.97690263, -157.04629914, -157.69292191, -157.90967977, -157.9644618, -158.10531893, -157.83387473, -157.96989015, -157.68412331, -156.55264299, -158.46813087, -157.56762384, -157.21954758, -157.67206237, -158.05063259, -156.77331746, -156.58868304, -158.01139199, -156.94089814, -158.14007889, -157.44598441, -157.11382347, -156.64846471, -157.98095787, -156.77210323, -158.80542113, -156.33653849, -157.77702292, -157.52194867, -156.81817068, -157.20797971, -158.11362417, -156.51444807, -158.06767068, -157.46506928, -158.32845936, -157.35066, -158.16925689, -158.13099103, -158.80013042, -157.88939656, -158.60972747, -157.336602, -157.50901567, -156.75477506, -157.01006851, -156.5191152, -157.39446243, -157.91170177, -156.73071305, -158.36538102, -157.82309173, -157.14809312, -158.29860677, -157.76176845, -158.14816488, -158.1118253, -157.17093512, -157.20232369, -157.46847553, -157.66185505, -157.21888865, -158.45123433, -157.78081134, -157.43585506, -157.77994504, -157.30383954, -156.92856046, -157.7357964, -155.15982535, -157.55636155, -158.30849354, -156.96231711, -157.75517932, -158.20840077, -157.84723107, -156.50286852, -158.2850441, -156.86354707, -156.70097521, -156.96637568, -157.31343536, -156.91547547, -156.47114488, -157.69964172, -157.62088934, -156.98835581], "timestep": 15, "hash": "11601379463973708516415984330522937553256877686172605724882703834050886868657607306539901136062111287952045057013740710576083613982186505316833668481054906", "id": "MD_1160137946397370851641598"}
|
MD_1160137946397370851641598
| null |
[
"density-2.9-T-3600"
] |
[
"DS_mma0w04wa4cs_0"
] | 2023-12-01T23:32:46 |
10016510241752763379252819549106028487263417267273649740211065220763185158652786441054479027881484650635701901255657638216646296109364702650239663604472268
|
CO_1001651024175276337925281
|
C_Gardner_2022
|
[
"John L. A. Gardner",
"Zoé Faure Beaulieu",
"Volker L. Deringer"
] |
Approximately 115,000 configurations of carbon with 200 atoms, with simulated melt, quench, reheat, then annealing at the noted temperature. Includes a variety of carbon structures.
|
[
"C"
] | 1 | 115,199 | 115,206 | 23,041,200 | 0 | 115,199 | 0 | 115,199 | 0 | 0 | null | null | 0 | 2023-12-01T18:47:14 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.48550/arXiv.2211.16443', 'source-data': 'https://github.com/jla-gardner/carbon-data', 'other': None}
|
10.60732/8ecd90ee
|
6205379150730409103671282258536325634313857730573039030260293712353547331802230898917719539201075390272678467400170154602853144147860636889737370600137341
|
DS_mma0w04wa4cs_0
|
C_Gardner_2022__Gardner-Beaulieu-Deringer__DS_mma0w04wa4cs_0
|
C200
|
C
|
A
|
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[
"C"
] |
[
1
] | 1 | 200 |
[
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0
],
[
0,
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0
],
[
0,
0,
12.190250613399492
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] |
[
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| null |
[]
| null | null | null | null | null | 12.989542 | 4.26884 |
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|
MD_7695603457371404211855665
| 2025-04-17T01:51:46 |
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|
PO_3686329005139782872709733
|
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|
MD_1075995960119547024614740
| null |
[
"density-2.2-T-3500"
] |
[
"DS_mma0w04wa4cs_0"
] | 2023-12-01T23:32:42 |
10020237611416156399869445412501324238261420035907595667879294885339433389356777928896144774274817307887925229776694480489537528582309846573281005049504812
|
CO_1002023761141615639986944
|
C_Gardner_2022
|
[
"John L. A. Gardner",
"Zoé Faure Beaulieu",
"Volker L. Deringer"
] |
Approximately 115,000 configurations of carbon with 200 atoms, with simulated melt, quench, reheat, then annealing at the noted temperature. Includes a variety of carbon structures.
|
[
"C"
] | 1 | 115,199 | 115,206 | 23,041,200 | 0 | 115,199 | 0 | 115,199 | 0 | 0 | null | null | 0 | 2023-12-01T18:47:14 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.48550/arXiv.2211.16443', 'source-data': 'https://github.com/jla-gardner/carbon-data', 'other': None}
|
10.60732/8ecd90ee
|
6205379150730409103671282258536325634313857730573039030260293712353547331802230898917719539201075390272678467400170154602853144147860636889737370600137341
|
DS_mma0w04wa4cs_0
|
C_Gardner_2022__Gardner-Beaulieu-Deringer__DS_mma0w04wa4cs_0
|
C200
|
C
|
A
|
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[
"C"
] |
[
1
] | 1 | 200 |
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[
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[
0,
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1.25742665, 3.54016533], [2.70929209, -4.43775551, 2.25306476], [2.17814229, -9.06176335, 0.19536664], [-4.91323697, 8.29759402, -0.31536254], [-6.27487475, 0.37826914, 0.35870388], [-2.94090837, 3.16376695, -2.77626733], [1.48616175, 10.97669162, -4.35977381], [0.77655507, -0.08663879, 1.36532154], [1.08771878, -1.97916492, 5.97569529], [-9.56590869, -4.29946265, 3.14320338], [4.92962026, -1.84355826, 1.1838079], [-1.67093376, -1.21992234, -2.56781167], [0.67834967, 0.10203089, 2.65373523], [1.90351533, 0.97665005, -0.48306042], [-4.98152996, -1.18329203, 1.79180908], [2.6748368, -1.32954908, -3.42339846], [5.67339323, -2.17855151, -2.43375796], [-9.56658759, -0.32491323, -2.37685396], [-0.64075714, 4.97353711, 1.74400211], [11.03896142, 0.94969857, -4.20108434], [-3.23562188, 0.07724627, -4.31583269], [-4.5501242, -6.32658057, -3.58294459], [-4.89897323, -1.13894186, 3.27103236], [6.15766244, -3.42964148, -1.68534149], [2.3661428, -1.88996099, 0.99056061], [-1.14478887, 1.26983847, 7.04288129], [3.03543688, -9.94775627, 0.40480253], [-1.11734202, -3.67034191, 2.18890129], [4.04649064, 4.12549968, -0.41456286], [-2.20222944, 2.96118382, 1.4781304], [-2.92091705, 5.103343, -4.88642442], [-0.55384965, -0.00995803, -3.10224498], [-0.43057554, 0.33273423, -0.45928831], [3.23510254, -2.41390097, -0.76628564], [4.32884887, 7.87586014, -0.85756617], [-0.6384453, 1.02841, 3.57102516], [1.23612801, 1.22375511, -2.42908995], [-2.67343077, -8.93203893, 1.45216804], [3.33703509, -3.65737533, -1.63548625], [-3.91271002, -10.68410096, -0.05492689], [6.71896555, 8.41673669, -0.87484789], [-5.42466901, 0.25753472, 4.12618385], [2.20080162, 5.93112844, -2.26224982], [5.52406362, -1.99225474, 0.45642678], [7.01523279, 4.56221414, 1.58969764], [4.43329811, 7.78666082, -0.19863744], [-0.7519054, 0.68721145, -0.40250486], [-6.67746373, 2.02655517, 6.22467405], [-3.24704801, 2.79594436, 0.2903009]]
| null |
[]
| null | null | null | null | null | 16.140961 | 5.890637 |
{"density": 2.0, "hash": "280738575069037234579745006267854182467544793683566152501913015167612901549721756258212862680794312590298111964779822939617900079263167527955233329192256", "id": "MD_2807385750690372345797450"}
|
MD_2807385750690372345797450
| 2025-04-17T02:03:29 |
679876933360812819522203297254501352321355002671458761559137981581163688000189982736828338562870176403498937749283205142485696552458938015025456144707057
|
PO_6798769333608128195222032
|
{"anneal-temp": 3300, "gap-17-energy": [-156.81077056, -158.07050073, -157.45680248, -157.60989332, -157.95322026, -157.40838859, -158.00281101, -157.53422736, -157.3627422, -158.14418589, -157.38019971, -156.5673813, -157.32055314, -157.86422568, -157.33772922, -157.31442273, -156.9723065, -156.00222275, -158.47272181, -158.35738797, -157.68835453, -158.05102455, -158.13600348, -157.8297983, -157.04011097, -158.19259191, -158.50663818, -157.49252737, -157.7381556, -157.6956971, -158.04558445, -157.13784375, -157.74248965, -157.72070929, -157.1695391, -157.24313982, -157.8975858, -157.6249466, -157.57876362, -157.42492142, -158.10932724, -157.65966567, -156.61239818, -157.87230617, -156.87223721, -156.86821457, -157.6400874, -157.91911034, -157.21161781, -156.88747817, -158.22802596, -157.24876488, -158.02354585, -157.73020298, -157.8093245, -157.11293721, -156.9117226, -157.70268432, -158.61148028, -157.54956764, -158.02204683, -157.44463055, -156.88864398, -156.56447713, -157.78087244, -158.05523082, -158.21556336, -158.06100745, -156.53130443, -157.51848942, -157.25736072, -157.82295533, -158.0030246, -157.58218921, -156.89588042, -157.08295845, -158.14010048, -156.62419972, -157.47423266, -157.8982677, -157.67197823, -157.12432074, -157.5892496, -158.22635356, -158.27593186, -156.84548182, -156.68400468, -157.82300038, -158.36738015, -158.00574814, -157.65205872, -158.07185623, -157.03563516, -158.0825089, -157.32489895, -158.02484855, -157.63551726, -157.02785336, -157.80453831, -157.64236275, -158.13292758, -158.28263646, -157.86208421, -158.28148262, -158.25902625, -157.06283932, -158.21327978, -157.75836893, -156.79765422, -157.94910265, -157.59566363, -157.96119313, -157.79278222, -157.30055719, -157.39797335, -158.05930132, -157.07356627, -157.34463904, -158.3614802, -157.64048144, -157.61246299, -158.01107696, -155.58407198, -157.46471074, -157.52091083, -157.25568568, -157.71644855, -157.97724685, -157.10328981, -157.95632643, -157.70030984, -158.17503187, -157.3774282, -157.88994462, -157.37212806, -157.51796693, -157.9284064, -158.04145054, -158.38587502, -157.63942791, -157.91934833, -157.89076891, -157.75145846, -157.48350074, -157.42893522, -158.10747901, -157.69571519, -158.63766769, -156.58578728, -158.13443774, -156.20238907, -158.03654405, -158.28263992, -157.67297212, -157.67982124, -157.42924375, -157.42484744, -156.65049298, -158.10484748, -157.10428779, -157.31553214, -158.0424974, -157.83213348, -157.68091715, -157.12525428, -157.81743011, -157.99330487, -158.13729128, -157.29276231, -158.22121576, -156.98287168, -157.11649756, -157.82190947, -157.4825677, -157.96191922, -155.17405216, -156.56028211, -158.21959403, -157.64470084, -158.49806954, -157.60540336, -155.09811211, -157.51075896, -157.73041397, -158.02432963, -157.31917492, -157.44914915, -157.92570806, -157.47783953, -158.22889089, -156.97873639, -157.67106649, -157.82379033, -156.65021579, -158.55627053, -157.27833438, -157.97417262, -158.25144298, -157.66485784, -157.76822599], "timestep": 88, "hash": "1107947212086340606276325072023897927172316425166452540855409134633044016253630693570573773349106367502095912954520229388736646366700552314362501883474582", "id": "MD_1107947212086340606276325"}
|
MD_1107947212086340606276325
| null |
[
"density-2.0-T-3300"
] |
[
"DS_mma0w04wa4cs_0"
] | 2023-12-01T23:32:47 |
10023216468832638619952988099381753276605207515445685261599727583112148485380101726772646698810124363328211311254512366100958107475081858619231729426492042
|
CO_1002321646883263861995298
|
C_Gardner_2022
|
[
"John L. A. Gardner",
"Zoé Faure Beaulieu",
"Volker L. Deringer"
] |
Approximately 115,000 configurations of carbon with 200 atoms, with simulated melt, quench, reheat, then annealing at the noted temperature. Includes a variety of carbon structures.
|
[
"C"
] | 1 | 115,199 | 115,206 | 23,041,200 | 0 | 115,199 | 0 | 115,199 | 0 | 0 | null | null | 0 | 2023-12-01T18:47:14 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.48550/arXiv.2211.16443', 'source-data': 'https://github.com/jla-gardner/carbon-data', 'other': None}
|
10.60732/8ecd90ee
|
6205379150730409103671282258536325634313857730573039030260293712353547331802230898917719539201075390272678467400170154602853144147860636889737370600137341
|
DS_mma0w04wa4cs_0
|
C_Gardner_2022__Gardner-Beaulieu-Deringer__DS_mma0w04wa4cs_0
|
C200
|
C
|
A
| [6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6(...TRUNCATED) |
[
"C"
] |
[
1
] | 1 | 200 |
[
[
11.681721770322822,
0,
0
],
[
0,
11.681721770322822,
0
],
[
0,
0,
11.681721770322822
]
] | [[5.25851537,4.87599739,1.21297158],[11.6387564,1.82893709,4.21585161],[0.52723816,3.15577041,3.9130(...TRUNCATED) |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 | "140970388781956631787483624623803090781359952799160885477822675205925522925403456407367875885770957(...TRUNCATED) | 1 |
LAMMPS
|
C-GAP-17
| null | "[[1.42103097, 4.36484367, 2.76373279], [1.30788983, 0.83358131, 1.18820601], [-1.04680712, 0.005859(...TRUNCATED) | null |
[]
| null | null | null | null | null | 7.643326 | 3.358211 | "{\"density\": 2.5, \"hash\": \"60810854102317739901925253121803484227469806812511979473708634269562(...TRUNCATED) |
MD_6081085410231773990192525
| 2025-04-16T22:44:29 | "652553929106561426752063711173936447578698496052933437738813874032530757755157813421277007521041045(...TRUNCATED) |
PO_6525539291065614267520637
| "{\"anneal-temp\": 2800, \"gap-17-energy\": [-157.33333613, -157.0715702, -156.95825959, -156.722024(...TRUNCATED) |
MD_1243608527962917956750536
| null |
[
"density-2.5-T-2800"
] |
[
"DS_mma0w04wa4cs_0"
] | 2023-12-01T23:32:48 | "100248115508958567382021768907899645934942098124283180783747686139087749340721065085919857915527235(...TRUNCATED) |
CO_1002481155089585673820217
|
C_Gardner_2022
|
[
"John L. A. Gardner",
"Zoé Faure Beaulieu",
"Volker L. Deringer"
] | "Approximately 115,000 configurations of carbon with 200 atoms, with simulated melt, quench, reheat,(...TRUNCATED) |
[
"C"
] | 1 | 115,199 | 115,206 | 23,041,200 | 0 | 115,199 | 0 | 115,199 | 0 | 0 | null | null | 0 | 2023-12-01T18:47:14 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
CC-BY-4.0
| "{'source-publication': 'https://doi.org/10.48550/arXiv.2211.16443', 'source-data': 'https://github.(...TRUNCATED) |
10.60732/8ecd90ee
| "620537915073040910367128225853632563431385773057303903026029371235354733180223089891771953920107539(...TRUNCATED) |
DS_mma0w04wa4cs_0
|
C_Gardner_2022__Gardner-Beaulieu-Deringer__DS_mma0w04wa4cs_0
|
C200
|
C
|
A
| [6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6,6(...TRUNCATED) |
[
"C"
] |
[
1
] | 1 | 200 |
[
[
14.172425494135853,
0,
0
],
[
0,
14.172425494135853,
0
],
[
0,
0,
14.172425494135853
]
] | [[10.32975656,12.09882958,5.1432299],[13.90450996,10.45940591,4.62481675],[9.85853759,1.65696913,0.1(...TRUNCATED) |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 | "318827061030225845883228746739147434183487849829549396025340026853763123504685696091884959720415985(...TRUNCATED) | 1 |
LAMMPS
|
C-GAP-17
| null | "[[0.75175965, 3.9070276, 1.16562483], [0.12111318, -2.1763065, 1.23563973], [0.51445507, -5.5922308(...TRUNCATED) | null |
[]
| null | null | null | null | null | 12.884817 | 4.369206 | "{\"density\": 1.4, \"hash\": \"17609069996217119575156041681723996391594311869200733393573804773243(...TRUNCATED) |
MD_1760906999621711957515604
| 2025-04-16T22:30:08 | "945733126497554065450793385135020313544665168823093023460282768445132049392240272926642726871011749(...TRUNCATED) |
PO_9457331264975540654507933
| "{\"anneal-temp\": 3900, \"gap-17-energy\": [-157.55513315, -157.83344508, -158.05681141, -156.87835(...TRUNCATED) |
MD_1090423542590766478928214
| null |
[
"density-1.4-T-3900"
] |
[
"DS_mma0w04wa4cs_0"
] | 2023-12-01T23:32:40 | "100296857575775418171636067680348324992600014133664389953140533478841482863649031912277641292706688(...TRUNCATED) |
CO_1002968575757754181716360
|
C_Gardner_2022
|
[
"John L. A. Gardner",
"Zoé Faure Beaulieu",
"Volker L. Deringer"
] | "Approximately 115,000 configurations of carbon with 200 atoms, with simulated melt, quench, reheat,(...TRUNCATED) |
[
"C"
] | 1 | 115,199 | 115,206 | 23,041,200 | 0 | 115,199 | 0 | 115,199 | 0 | 0 | null | null | 0 | 2023-12-01T18:47:14 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
CC-BY-4.0
| "{'source-publication': 'https://doi.org/10.48550/arXiv.2211.16443', 'source-data': 'https://github.(...TRUNCATED) |
10.60732/8ecd90ee
| "620537915073040910367128225853632563431385773057303903026029371235354733180223089891771953920107539(...TRUNCATED) |
DS_mma0w04wa4cs_0
|
C_Gardner_2022__Gardner-Beaulieu-Deringer__DS_mma0w04wa4cs_0
|
End of preview. Expand
in Data Studio
Cite this dataset
Gardner, J. L. A., Beaulieu, Z. F., and Deringer, V. L. C Gardner 2022. ColabFit, 2023. https://doi.org/10.60732/8ecd90ee
View on the ColabFit Exchange
https://materials.colabfit.org/id/DS_mma0w04wa4cs_0
Dataset Name
C Gardner 2022
Description
Approximately 115,000 configurations of carbon with 200 atoms, with simulated melt, quench, reheat, then annealing at the noted temperature. Includes a variety of carbon structures.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
John L. A. Gardner, Zoé Faure Beaulieu, Volker L. Deringer
Publication
https://doi.org/10.48550/arXiv.2211.16443
Original data link
https://github.com/jla-gardner/carbon-data
License
CC-BY-4.0
Number of unique molecular configurations
115206
Number of atoms
23041200
Elements included
C
Properties included
atomic forces, cauchy stress
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