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
Pt15
Pt
A
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
[ "Pt" ]
[ 1 ]
1
15
[ [ 6.709869861602783, 0, 0 ], [ 0, 6.709869861602783, 0 ], [ 0, 0, 5.378229141235352 ] ]
[ [ 6.481985092163086, 6.398633003234863, 4.092573165893555 ], [ 0.28614500164985657, 3.6630120277404785, 1.32875394821167 ], [ 0.17574800550937653, 3.56912899017334, 3.993316888809204 ], [ 3.915513038635254, 0.16368700563907623, 1.4399770498275757 ], [ 3.5525879859924316, 0.2786870002746582, 4.024226188659668 ], [ 3.0754270553588867, 3.060638904571533, 1.360414981842041 ], [ 3.016633987426758, 3.246613025665283, 4.050821781158447 ], [ 1.35417902469635, 1.288404941558838, 0.014952000230550766 ], [ 1.4518100023269653, 1.3191800117492676, 2.5866479873657227 ], [ 1.8333810567855835, 5.30452299118042, 0.01312199980020523 ], [ 1.7399009466171265, 5.413136005401611, 2.7315289974212646 ], [ 5.320835113525391, 1.9117820262908936, 0.0920180007815361 ], [ 5.350100040435791, 1.778581976890564, 2.75189208984375 ], [ 4.664928913116455, 4.7814788818359375, 5.32497501373291 ], [ 4.827427864074707, 4.577225208282471, 2.74542498588562 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
6496019543974736800249642757752527830829363390254183999572891190463545176577403603570519393564600835381544403105313618562535732765754054455199662849180308
1
VASP
DFT-PBE
null
[ [ -1.5118755102157593, 0.5087552070617676, -0.03355946019291878 ], [ -0.24375350773334503, -0.4331134259700775, 0.06175604090094566 ], [ 0.7182079553604126, -0.4369833469390869, 0.7981378436088562 ], [ -1.4221303462982178, -0.9253736138343811, -0.9681844711303711 ], [ 0.33998528122901917, -0.12563881278038025, 1.0633496046066284 ], [ -0.2670021653175354, -0.19738592207431793, -0.205098956823349 ], [ -1.0244115591049194, -1.8434427976608276, -0.2317221611738205 ], [ 0.19686388969421387, 0.7880536913871765, -0.23163053393363953 ], [ -0.4361720383167267, 0.5015933513641357, 0.715981662273407 ], [ 0.6365362405776978, 0.6067028641700745, 0.7865195274353027 ], [ 1.1970815658569336, -0.6769894957542419, -1.2423663139343262 ], [ 0.1329146772623062, -0.16053518652915955, -0.4498693645000458 ], [ 0.6903807520866394, 0.6439945101737976, 0.12260875850915909 ], [ 0.9510186910629272, 0.48916393518447876, 1.3840899467468262 ], [ 0.042390141636133194, 1.2609553337097168, -1.5701533555984497 ] ]
null
[ [ 6.514901161193848, 3.8978679180145264, -0.10806199908256531 ], [ 3.8978679180145264, 6.808942794799805, 0.9530410170555115 ], [ -0.10806199908256531, 0.9530410170555115, 14.165931701660156 ] ]
true
null
null
-88.69754
null
1.260691
2.121649
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:32:07
6080302177120432522388784763423266729736858618277364356423486008300965898979260432974111159745849234549666684640194830366136415567184423640212668812481402
PO_6080302177120432522388784
{"temperature": 525, "hash": "12101497656975173098875184047855931446224718436092089661545130442223057798317910340368506192847432000730306899114793466510119978060564034489577350941692128", "id": "MD_1210149765697517309887518"}
MD_1210149765697517309887518
null
[ "Pt_iter3_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_vacancies_Vac_0_525_4" ]
[ "DS_0zgz34a90a6i_0" ]
2023-12-01T22:58:07
501692796364168286351125654480602504959584178004503198270563222190517290014621561100519689909657559219595336185078412240891751675632516331833719785622854
CO_5016927963641682863511256
23-Single-Element-DNPs_RSCDD_2023-Pt
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Pt from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Pt" ]
1
2,609
2,609
62,152
0
2,609
0
2,609
0
2,609
-97.624778
7,864.95025
0
2023-12-01T17:58:14
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/49b97320
12371096162117505599507169777428305530673541255425853804018098484340392565435365114121136957474914034839534668663052084908143637299406476737014312401508769
DS_0zgz34a90a6i_0
23-Single-Element-DNPs_RSCDD_2023-Pt__Andolina-Saidi__DS_0zgz34a90a6i_0
Pt16
Pt
A
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
[ "Pt" ]
[ 1 ]
1
16
[ [ 6.804595947265625, 0, 0 ], [ 0, 6.804595947265625, 0 ], [ -1.6362459659576416, 0, 5.454154014587402 ] ]
[ [ -0.000022000000171829015, 0.02744399942457676, 1.3395379781723022 ], [ 0.03811100125312805, 6.780767917633057, 4.043877124786377 ], [ -0.043125998228788376, 3.4522929191589355, 1.3859750032424927 ], [ -0.009765000082552433, 3.428502082824707, 4.060206890106201 ], [ 3.414546012878418, 6.784142971038818, 1.3494789600372314 ], [ 3.4314889907836914, 0.031908001750707626, 4.024806022644043 ], [ 3.415010929107666, 3.4193079471588135, 1.3654249906539917 ], [ 3.3520729541778564, 3.3755369186401367, 4.06001091003418 ], [ 1.6665749549865723, 1.6926209926605225, 0.03722300007939339 ], [ 1.6714030504226685, 1.615751028060913, 2.7302539348602295 ], [ 1.6926929950714111, 5.086730003356934, 0.06431200355291367 ], [ 1.738029956817627, 5.127326965332031, 2.7213239669799805 ], [ 5.125596046447754, 1.6737250089645386, 0.021234000101685524 ], [ 5.125548839569092, 1.6884859800338745, 2.723283052444458 ], [ 5.136497974395752, 5.084850788116455, 0.03359299898147583 ], [ 5.072914123535156, 5.167374134063721, 2.7643840312957764 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11557544439053063494433672610365528481569662723669312837079033529297212322400429712245529898540123619011165250938416455819994397699715114575129839342750903
1
VASP
DFT-PBE
null
[ [ -0.13565859198570251, -0.5458539724349976, -0.06918641924858093 ], [ -0.2614156901836395, -0.09667035937309265, -6.828402996063232 ], [ 0.3283346891403198, -0.4780923128128052, 0.024335920810699463 ], [ -0.15971605479717255, -0.9328901171684265, -7.688748836517334 ], [ -0.03293541073799133, 0.2921382486820221, -0.4483141005039215 ], [ -0.6240435242652893, -1.945662498474121, -7.078573703765869 ], [ -0.029740309342741966, -0.41392162442207336, -0.003170520067214966 ], [ -0.6782888770103455, 0.24514567852020264, -7.81774377822876 ], [ 0.297913134098053, 0.41323909163475037, 6.928720474243164 ], [ 0.24841460585594177, 1.0995523929595947, -0.048016540706157684 ], [ 0.22727033495903015, 0.8045926094055176, 7.555944442749023 ], [ -0.23361745476722717, -0.2412448227405548, 0.3214823305606842 ], [ 0.415361225605011, 0.8605816960334778, 8.6808443069458 ], [ -0.03695574030280113, 0.3409646153450012, 0.03390869125723839 ], [ 0.3816346824169159, 1.231758713722229, 6.567193508148193 ], [ 0.29341885447502136, -0.6338125467300415, -0.13032956421375275 ] ]
null
[ [ 3.422571897506714, 0.06869900226593018, 2.432184934616089 ], [ 0.06869900226593018, 73.13309478759766, 3.2379798889160156 ], [ 2.432184934616089, 3.2379798889160156, 60.262611389160156 ] ]
true
null
null
-86.51786
null
4.032585
8.73328
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:41:47
1959222565547463385055287141820729287595473544413394515982987645488975013783502088188291456135885461171685233105978303278191705761517741085240832992475291
PO_1959222565547463385055287
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
null
[ "Pt_iter1_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_elastic_B222_dist03_11_0" ]
[ "DS_0zgz34a90a6i_0" ]
2023-12-01T22:58:06
1023143365815278879211158649291574854882378807069731404642843810525472468609269061410614476295294479846146179671432033928276784159633472387276672835090793
CO_1023143365815278879211158
23-Single-Element-DNPs_RSCDD_2023-Pt
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Pt from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Pt" ]
1
2,609
2,609
62,152
0
2,609
0
2,609
0
2,609
-97.624778
7,864.95025
0
2023-12-01T17:58:14
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/49b97320
12371096162117505599507169777428305530673541255425853804018098484340392565435365114121136957474914034839534668663052084908143637299406476737014312401508769
DS_0zgz34a90a6i_0
23-Single-Element-DNPs_RSCDD_2023-Pt__Andolina-Saidi__DS_0zgz34a90a6i_0
Pt32
Pt
A
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
[ "Pt" ]
[ 1 ]
1
32
[ [ 7.237720966339111, 0, 0 ], [ 0, 10.33960247039795, 0 ], [ 0, 0, 7.953539848327637 ] ]
[ [ 0.1341480016708374, 0.029242999851703644, 0.06894999742507935 ], [ 0.16578799486160278, 0.008062000386416912, 4.074685096740723 ], [ 0.12172999978065491, 4.0255022048950195, 0.040275998413562775 ], [ 0.12255600094795227, 4.037961959838867, 4.040489196777344 ], [ 4.041557788848877, 10.329591751098633, 0.04548899829387665 ], [ 3.9826929569244385, 0.06709399819374084, 4.009185791015625 ], [ 4.031338214874268, 4.0339860916137695, 0.04593199864029884 ], [ 4.014352798461914, 4.049369812011719, 3.998033046722412 ], [ 0.1739010065793991, 2.0791471004486084, 2.0040030479431152 ], [ 0.15782800316810608, 2.0533289909362793, 5.996870994567871 ], [ 0.12333399802446365, 6.050265789031982, 2.0195810794830322 ], [ 0.14438499510288239, 6.075811862945557, 6.022261142730713 ], [ 4.079832077026367, 2.080557107925415, 2.0420470237731934 ], [ 4.005533218383789, 2.0572669506073, 5.996397972106934 ], [ 4.026662826538086, 5.964929103851318, 2.007910966873169 ], [ 4.020473003387451, 6.07675313949585, 6.062004089355469 ], [ 2.127319097518921, 0.009560000151395798, 2.0541000366210938 ], [ 2.009859085083008, 10.334857940673828, 6.070789813995361 ], [ 2.0671050548553467, 4.0342488288879395, 2.0359139442443848 ], [ 2.057681083679199, 4.0371527671813965, 6.0058369636535645 ], [ 5.977193832397461, 10.317145347595215, 2.053044080734253 ], [ 5.912638187408447, 0.04194499924778938, 6.044579029083252 ], [ 5.9361090660095215, 4.026822090148926, 2.0528860092163086 ], [ 5.899872779846191, 4.053485870361328, 5.991247177124023 ], [ 2.0895540714263916, 2.0474278926849365, 7.9516448974609375 ], [ 2.0599329471588135, 2.0270020961761475, 4.009788990020752 ], [ 2.0036349296569824, 6.031272888183594, 0.09147199988365173 ], [ 2.0287060737609863, 6.00113582611084, 4.016633033752441 ], [ 5.884767055511475, 2.023484945297241, 7.95105504989624 ], [ 5.943515777587891, 1.991821050643921, 4.005226135253906 ], [ 5.937631130218506, 6.059823036193848, 0.09105200320482254 ], [ 5.963366985321045, 6.026301860809326, 4.052925109863281 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
8238337060682399886295904830979967606314999207170190741670049402551407872619886659925506493571591074061235668828367527124692893199630883796232225697941477
1
VASP
DFT-PBE
null
[ [ 3.626162052154541, -2.031864643096924, -0.07542896270751953 ], [ 3.3006391525268555, -2.365133762359619, -0.3272835612297058 ], [ 5.222891330718994, 0.40030619502067566, -0.2750052213668823 ], [ 6.052636623382568, -0.2519543170928955, -0.19720293581485748 ], [ -0.614784836769104, 0.20521080493927002, 0.16343918442726135 ], [ -0.16348914802074432, -0.13764138519763947, 0.19931545853614807 ], [ -0.6104869246482849, 0.25335004925727844, -0.19967757165431976 ], [ -0.4512031674385071, 0.09121730178594589, 0.44362974166870117 ], [ 4.747178554534912, -1.6947096586227417, -0.24588513374328613 ], [ 4.901762962341309, -0.5647222995758057, 0.15165181457996368 ], [ 3.736638069152832, 2.396270275115967, 0.9013917446136475 ], [ 3.301980495452881, 2.0210723876953125, 0.6313341856002808 ], [ -0.9585006237030029, -0.8216374516487122, -0.279613196849823 ], [ -0.4921140968799591, -0.4073231816291809, -0.1932910829782486 ], [ -0.5644034147262573, 0.4788895845413208, 0.27169641852378845 ], [ -0.5580785870552063, -0.18384473025798798, -0.1425800919532776 ], [ 0.04782697930932045, 0.4123347997665405, -0.29027363657951355 ], [ 0.7892743945121765, 0.11211454123258591, -0.18719935417175293 ], [ 0.17715120315551758, 0.1001412495970726, -0.09089796245098114 ], [ 0.4702940583229065, 0.43413490056991577, 0.03219278156757355 ], [ -3.113708972930908, -1.68173348903656, 0.4089786112308502 ], [ -3.2190210819244385, -2.2409796714782715, -0.43354010581970215 ], [ -5.336026668548584, 0.6764339208602905, -0.2503468990325928 ], [ -5.037894248962402, 0.5329458713531494, 0.4771612882614136 ], [ 0.26971685886383057, -0.4101552963256836, 0.5516263246536255 ], [ 0.3436480462551117, -0.08312562108039856, 0.03308483958244324 ], [ 0.7623610496520996, -0.032607559114694595, -0.29740047454833984 ], [ 0.6241153478622437, 0.18093526363372803, 0.058074649423360825 ], [ -4.465175628662109, -0.48890239000320435, 0.7566159963607788 ], [ -5.125917434692383, -0.24184074997901917, 0.03183640167117119 ], [ -3.62923002243042, 2.3165907859802246, -1.1435575485229492 ], [ -4.034092426300049, 3.0268850326538086, -0.4831543266773224 ] ]
null
[ [ 52.54239273071289, -1.1665420532226562, 0.7906879782676697 ], [ -1.1665420532226562, 49.933990478515625, 0.11610600352287292 ], [ 0.7906879782676697, 0.11610600352287292, 64.6111831665039 ] ]
true
null
null
-174.947495
null
2.673767
6.061087
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:44:21
11084981598030684923718239613656509391939729856510716075980052181434861538099978560472890975095539730694031393894162157107775124093089823781873938155125395
PO_1108498159803068492371823
{"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"}
MD_4781419027403650273184564
null
[ "Pt_iter0_T525_0_mp-126_elastic_B222_dist03_2_2" ]
[ "DS_0zgz34a90a6i_0" ]
2023-12-01T22:58:06
11173722275232314481568314125282590423305886314887245497855651958922971226447330287437777631619191411765800881646441842685762801412701541075824866673544496
CO_1117372227523231448156831
23-Single-Element-DNPs_RSCDD_2023-Pt
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Pt from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Pt" ]
1
2,609
2,609
62,152
0
2,609
0
2,609
0
2,609
-97.624778
7,864.95025
0
2023-12-01T17:58:14
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/49b97320
12371096162117505599507169777428305530673541255425853804018098484340392565435365114121136957474914034839534668663052084908143637299406476737014312401508769
DS_0zgz34a90a6i_0
23-Single-Element-DNPs_RSCDD_2023-Pt__Andolina-Saidi__DS_0zgz34a90a6i_0
Pt32
Pt
A
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
[ "Pt" ]
[ 1 ]
1
32
[ [ 7.237720966339111, 0, 0 ], [ 0, 7.237720966339111, 0 ], [ 0, 0, 7.237720966339111 ] ]
[ [ 0.1995690017938614, 0.2303919941186905, 0.19974899291992188 ], [ 0.18018600344657898, 0.21974599361419678, 4.006082057952881 ], [ 0.17339399456977844, 4.006800174713135, 0.15598000586032867 ], [ 0.12988600134849548, 3.9941489696502686, 4.023453235626221 ], [ 3.9833180904388428, 0.15836100280284882, 0.19933800399303436 ], [ 4.056781768798828, 0.07912299782037735, 4.029283046722412 ], [ 3.9817190170288086, 4.030041217803955, 0.13378199934959412 ], [ 3.9776039123535156, 4.009055137634277, 4.050646781921387 ], [ 0.11959700286388397, 2.070594072341919, 2.064579963684082 ], [ 0.1704850047826767, 2.085576057434082, 5.873922824859619 ], [ 0.20093800127506256, 5.874985218048096, 2.020358085632324 ], [ 0.1847440004348755, 5.895404815673828, 5.84197998046875 ], [ 4.020161151885986, 2.0747220516204834, 2.065566062927246 ], [ 4.018295764923096, 2.04496693611145, 5.922609806060791 ], [ 4.050604820251465, 5.9775519371032715, 2.0940918922424316 ], [ 4.042643070220947, 5.8650641441345215, 5.8839240074157715 ], [ 2.040903091430664, 0.12473200261592865, 2.063106060028076 ], [ 2.046588897705078, 0.17898400127887726, 5.8535637855529785 ], [ 2.0154869556427, 4.067526817321777, 2.0221829414367676 ], [ 2.0218911170959473, 3.9945240020751953, 5.9079909324646 ], [ 5.902554035186768, 0.17142300307750702, 2.027477979660034 ], [ 5.8178911209106445, 0.24900999665260315, 5.881466865539551 ], [ 5.978661060333252, 3.9895598888397217, 2.0312609672546387 ], [ 5.860562801361084, 3.9848780632019043, 5.8757781982421875 ], [ 2.0539939403533936, 2.077220916748047, 0.08821199834346771 ], [ 2.0033059120178223, 2.0392980575561523, 4.008162975311279 ], [ 2.0233728885650635, 5.902120113372803, 0.14207300543785095 ], [ 2.018083095550537, 5.962710857391357, 4.039137840270996 ], [ 5.871230125427246, 2.039431095123291, 0.1957090049982071 ], [ 5.9217448234558105, 2.0700509548187256, 4.030101776123047 ], [ 5.854697227478027, 5.867383003234863, 0.1927659958600998 ], [ 5.935880184173584, 5.9007887840271, 4.039450168609619 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1269482993735307314964425662378425569989869365212417286973112422263592775142050880909726022469955957615391271949489685431047167917984309564806225206576027
1
VASP
DFT-PBE
null
[ [ 10.132569313049316, 9.408432006835938, 8.804268836975098 ], [ 9.046005249023438, 10.127209663391113, -2.7086684703826904 ], [ 9.665229797363281, -1.6321003437042236, 9.288076400756836 ], [ 8.39958667755127, -0.7014598846435547, -1.9631508588790894 ], [ -3.1265039443969727, 10.207639694213867, 9.120976448059082 ], [ -2.8323891162872314, 10.038363456726074, -1.6158814430236816 ], [ -1.4316599369049072, -2.0260374546051025, 8.592290878295898 ], [ -0.9379911422729492, -0.8838821053504944, -2.235548257827759 ], [ 9.115971565246582, 0.6339482069015503, 1.2158198356628418 ], [ 9.236173629760742, 1.2149285078048706, -8.865822792053223 ], [ 8.67015266418457, -9.377533912658691, 3.172157049179077 ], [ 8.909690856933594, -9.994751930236816, -8.268455505371094 ], [ -1.5902103185653687, 0.9171879887580872, 1.2215540409088135 ], [ -2.09478759765625, 1.5987679958343506, -7.8522138595581055 ], [ -2.548297643661499, -10.352937698364258, 0.7669154405593872 ], [ -3.524688482284546, -9.348657608032227, -9.35360336303711 ], [ 2.172541618347168, 8.543641090393066, 0.9485324621200562 ], [ 3.1919186115264893, 11.302817344665527, -8.78434944152832 ], [ 2.193612813949585, -1.8570878505706787, 1.708167314529419 ], [ 2.2809488773345947, -0.28472900390625, -8.41958999633789 ], [ -9.311050415039062, 10.310336112976074, 3.606459379196167 ], [ -7.778200626373291, 8.40570068359375, -10.074579238891602 ], [ -9.882205963134766, -0.1816406548023224, 2.281078577041626 ], [ -9.65993881225586, -1.3327006101608276, -8.938329696655273 ], [ 1.6911050081253052, 0.5248005986213684, 9.443056106567383 ], [ 2.428121566772461, 1.514402151107788, -1.563140869140625 ], [ 3.0953991413116455, -10.44027042388916, 10.29068374633789 ], [ 2.3123412132263184, -9.556540489196777, -2.7819554805755615 ], [ -9.650328636169434, 3.4259743690490723, 9.752972602844238 ], [ -9.04565143585205, 1.0917552709579468, -2.484534502029419 ], [ -8.743098258972168, -10.240659713745117, 9.64163875579834 ], [ -10.384688377380371, -11.0545654296875, -3.945077896118164 ] ]
null
[ [ 442.2088623046875, -0.3473280072212219, 1.6714320182800293 ], [ -0.3473280072212219, 441.9698791503906, -1.3075939416885376 ], [ 1.6714320182800293, -1.3075939416885376, 444.22833251953125 ] ]
true
null
null
-119.266891
null
11.150778
16.561222
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:48:07
6770787003674084900177572944799691922954216585363146976015291744071367528974758626813542462984790740428904163648528386595534538257986649801643717673963412
PO_6770787003674084900177572
{"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"}
MD_4781419027403650273184564
null
[ "Pt_iter0_T525_0_mp-126_elastic_B222_dist03_7_8" ]
[ "DS_0zgz34a90a6i_0" ]
2023-12-01T22:58:06
4016618139009175592113220622129478633868733400326692148739116137927522054998672764065465645080443413151331163932141604530563266448520705230206021318182923
CO_4016618139009175592113220
23-Single-Element-DNPs_RSCDD_2023-Pt
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Pt from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Pt" ]
1
2,609
2,609
62,152
0
2,609
0
2,609
0
2,609
-97.624778
7,864.95025
0
2023-12-01T17:58:14
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/49b97320
12371096162117505599507169777428305530673541255425853804018098484340392565435365114121136957474914034839534668663052084908143637299406476737014312401508769
DS_0zgz34a90a6i_0
23-Single-Element-DNPs_RSCDD_2023-Pt__Andolina-Saidi__DS_0zgz34a90a6i_0
Pt16
Pt
A
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
[ "Pt" ]
[ 1 ]
1
16
[ [ 6.326429843902588, 0, 0 ], [ 0, 6.326429843902588, 0 ], [ -1.8979289531707764, 0, 6.326429843902588 ] ]
[ [ 3.814877986907959, 1.5851600170135498, 1.5869920253753662 ], [ 3.558743953704834, 1.6467080116271973, 4.292914867401123 ], [ 3.4471359252929688, 5.01322603225708, 1.6111090183258057 ], [ 3.7580509185791016, 4.494501113891602, 4.1272501945495605 ], [ 0.08336500078439713, 1.7068370580673218, 1.3853880167007446 ], [ 1.2425910234451294, 1.194005012512207, 5.499598026275635 ], [ -0.25540199875831604, 5.113142967224121, 2.059587001800537 ], [ 1.0663729906082153, 4.692671775817871, 4.897055149078369 ], [ -0.8431559801101685, 6.127880096435547, 6.209176063537598 ], [ 1.777485966682434, 0.16395999491214752, 3.0360260009765625 ], [ -1.0057950019836426, 3.6137099266052246, 6.089976787567139 ], [ 1.7580469846725464, 3.2228620052337646, 2.5042600631713867 ], [ 3.099618911743164, 5.944237232208252, 6.0518670082092285 ], [ -0.9052630066871643, 0.17440800368785858, 3.74039888381958 ], [ 4.637149810791016, 3.1142759323120117, 0.16517800092697144 ], [ -0.5607590079307556, 2.803858995437622, 3.681097984313965 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
1074939612664634024301129896322754903274277992887208382161927754942808420727651890567406945807259508510465416514979190406892094763158145874856421250643359
1
VASP
DFT-PBE
null
[ [ -3.618957042694092, -4.1859283447265625, 5.245834827423096 ], [ -1.6355656385421753, 1.566571831703186, 0.5568699836730957 ], [ -0.8638244271278381, 0.01766843907535076, -0.7322968244552612 ], [ -0.5512406826019287, -1.222365140914917, -1.1117167472839355 ], [ 0.6957601308822632, -1.6121819019317627, -0.03423980996012688 ], [ -2.5255298614501953, 1.219109058380127, -1.252250075340271 ], [ 1.635499119758606, -4.159350395202637, -3.565349817276001 ], [ -0.08347482234239578, -1.0941299200057983, -0.25589799880981445 ], [ 3.322587251663208, 1.0535602569580078, 1.944446325302124 ], [ 0.27466410398483276, 0.7589106559753418, -0.8998419642448425 ], [ 0.6580204963684082, -1.06095552444458, 1.3896286487579346 ], [ 1.4847971200942993, 0.2942868173122406, 0.3318365216255188 ], [ -1.4946544170379639, 0.5929222702980042, 1.177489161491394 ], [ 0.34316444396972656, 2.2145047187805176, 1.9260070323944092 ], [ 1.3543622493743896, 5.202948570251465, -4.1812520027160645 ], [ 1.0043528079986572, 0.4144866168498993, -0.539352536201477 ] ]
null
[ [ 35.43568420410156, 4.003442764282227, -9.157991409301758 ], [ 4.003442764282227, 31.19162368774414, 2.6676509380340576 ], [ -9.157991409301758, 2.6676509380340576, 34.78994369506836 ] ]
true
null
null
-89.944229
null
2.880779
7.624804
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:27:38
1204905752264007534600142562717637034013068116316540562444019507849307943887563538564187506110925431282497345470884006634562381382687528967573999750611749
PO_1204905752264007534600142
{"temperature": 2100, "hash": "7739915350941659843248639333245034062553678119419037812618590010142873298007621264278931474080904665183623776712785564838396272461145262389936574553808757", "id": "MD_7739915350941659843248639"}
MD_7739915350941659843248639
null
[ "Pt_iter3_3_C9BvrCuSR5pUZ9Ec1SBqSvCjV04O_elastic_B222_dist03_11_2100_0" ]
[ "DS_0zgz34a90a6i_0" ]
2023-12-01T22:58:07
3344759358038465359179325310784711457375204941721776979586888723294212323928117923518912904533141680356430871709357817999030010188275612584938917503555565
CO_3344759358038465359179325
23-Single-Element-DNPs_RSCDD_2023-Pt
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Pt from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Pt" ]
1
2,609
2,609
62,152
0
2,609
0
2,609
0
2,609
-97.624778
7,864.95025
0
2023-12-01T17:58:14
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/49b97320
12371096162117505599507169777428305530673541255425853804018098484340392565435365114121136957474914034839534668663052084908143637299406476737014312401508769
DS_0zgz34a90a6i_0
23-Single-Element-DNPs_RSCDD_2023-Pt__Andolina-Saidi__DS_0zgz34a90a6i_0
Pt16
Pt
A
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
[ "Pt" ]
[ 1 ]
1
16
[ [ 6.326429843902588, -1.8979289531707764, 0 ], [ 0, 6.326429843902588, 0 ], [ 0, 0, 6.326429843902588 ] ]
[ [ 1.581779956817627, 1.599534034729004, 1.5665700435638428 ], [ 1.6067709922790527, 1.5667259693145752, 4.743852138519287 ], [ 1.5540989637374878, 4.777027130126953, 1.595628023147583 ], [ 1.5765390396118164, 4.762725830078125, 4.75527811050415 ], [ 4.737504959106445, 1.5710599422454834, 1.5735139846801758 ], [ 4.750026226043701, 1.6070539951324463, 4.732021808624268 ], [ 4.73787784576416, 4.758791923522949, 1.582882046699524 ], [ 4.700027942657471, 4.73029088973999, 4.754992961883545 ], [ 6.318406105041504, 4.419983863830566, 6.321170806884766 ], [ 6.322124004364014, 4.370724201202393, 3.165571928024292 ], [ 0.008523999713361263, 3.14890193939209, 0.010931000113487244 ], [ 0.03847000002861023, 3.175869941711426, 3.159205913543701 ], [ 3.175786018371582, -0.018451999872922897, 6.30913782119751 ], [ 3.177248954772949, -0.008421000093221664, 3.1607511043548584 ], [ 3.182637929916382, 3.14974308013916, 6.3195881843566895 ], [ 3.143615961074829, 3.2040228843688965, 3.1867730617523193 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11731728577014475185033653378231104521451594947831575994231054580438899375200457604881855055218837281500300626049340845393121568934041833013559580877234455
1
VASP
DFT-PBE
null
[ [ 0.09723149985074997, -0.21932561695575714, 0.1704554557800293 ], [ -0.2877160906791687, 0.053664468228816986, -0.06580042093992233 ], [ 0.355813205242157, -0.13923166692256927, -0.39360541105270386 ], [ -0.02449999935925007, -0.04046830162405968, 0.19863225519657135 ], [ -7.587226390838623, 1.3589658737182617, 0.7036044001579285 ], [ -7.118786811828613, 1.2086431980133057, -0.10397700220346451 ], [ -7.475482940673828, 1.3957102298736572, 0.1750226467847824 ], [ -6.737725734710693, 1.411220908164978, -0.4444812834262848 ], [ 7.57054328918457, -1.199778437614441, -0.2839941084384918 ], [ 6.894046306610107, -0.9715011119842529, 0.5553218722343445 ], [ 7.525452136993408, -1.292069435119629, -0.5052313208580017 ], [ 7.058533668518066, -1.3730934858322144, -0.06298570334911346 ], [ -0.05365176126360893, 0.1557752937078476, 0.23739439249038696 ], [ -0.043076641857624054, 0.0789112076163292, -0.05341285839676857 ], [ -0.23843756318092346, -0.006375249940901995, 0.2615068554878235 ], [ 0.06478048861026764, -0.42110511660575867, -0.38833457231521606 ] ]
null
[ [ 50.196327209472656, -12.73908519744873, -0.5573260188102722 ], [ -12.73908519744873, 1.5504109859466553, 0.19574899971485138 ], [ -0.5573260188102722, 0.19574899971485138, 55.22385025024414 ] ]
true
null
null
-88.028931
null
3.852206
7.740016
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:31:39
12100415074644550003226445932725350508884737355985143684975234964792888861830644333024076108465987919218298976252097240355409510213457970212245450018348156
PO_1210041507464455000322644
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
MD_1086845055867124744315202
null
[ "Pt_iter1_3_C9BvrCuSR5pUZ9Ec1SBqSvCjV04O_elastic_B222_dist03_7_8" ]
[ "DS_0zgz34a90a6i_0" ]
2023-12-01T22:58:06
9714527641508152473214004656167944247824853346030528534959083107796731382436833751832100798305079108342661937298390907023282422188768336831866911508852407
CO_9714527641508152473214004
23-Single-Element-DNPs_RSCDD_2023-Pt
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Pt from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Pt" ]
1
2,609
2,609
62,152
0
2,609
0
2,609
0
2,609
-97.624778
7,864.95025
0
2023-12-01T17:58:14
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/49b97320
12371096162117505599507169777428305530673541255425853804018098484340392565435365114121136957474914034839534668663052084908143637299406476737014312401508769
DS_0zgz34a90a6i_0
23-Single-Element-DNPs_RSCDD_2023-Pt__Andolina-Saidi__DS_0zgz34a90a6i_0
Pt32
Pt
A
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
[ "Pt" ]
[ 1 ]
1
32
[ [ 7.237720966339111, 0, 0 ], [ 0, 7.237720966339111, 0 ], [ 0, 0, 7.237720966339111 ] ]
[ [ 0.1078919991850853, 0.10678999871015549, 0.0961420014500618 ], [ 0.08362399786710739, 0.07988599687814713, 3.9955389499664307 ], [ 0.123990997672081, 3.995434045791626, 0.10249800235033035 ], [ 0.05406799912452698, 4.042067050933838, 3.9822580814361572 ], [ 4.044948101043701, 0.10711299628019333, 0.134210005402565 ], [ 3.993896007537842, 0.08919800072908401, 4.004296779632568 ], [ 4.0635199546813965, 3.9953160285949707, 0.07663699984550476 ], [ 4.010770797729492, 4.03880500793457, 4.071901798248291 ], [ 0.07880599796772003, 2.0014429092407227, 2.067584991455078 ], [ 0.10768599808216095, 2.006347894668579, 5.922492027282715 ], [ 0.06799100339412689, 5.932971954345703, 2.081139087677002 ], [ 0.15140099823474884, 5.922163963317871, 5.970633029937744 ], [ 4.0027852058410645, 2.016273021697998, 1.9974499940872192 ], [ 3.9995510578155518, 2.007430076599121, 6.007781982421875 ], [ 3.977437973022461, 5.958762168884277, 2.0665040016174316 ], [ 4.0412797927856445, 5.934141159057617, 6.005889892578125 ], [ 2.0545129776000977, 0.1095540001988411, 2.064521074295044 ], [ 1.999927043914795, 0.09827099740505219, 5.96725606918335 ], [ 2.0834410190582275, 4.032883167266846, 1.9950300455093384 ], [ 2.0433950424194336, 4.025147914886475, 5.9928388595581055 ], [ 5.98020601272583, 0.11799199879169464, 2.0285840034484863 ], [ 5.931868076324463, 0.13624000549316406, 5.969982147216797 ], [ 6.0186052322387695, 3.9853410720825195, 2.0619990825653076 ], [ 5.998208999633789, 4.047369003295898, 5.93711519241333 ], [ 2.063117027282715, 1.997277021408081, 0.06696099787950516 ], [ 2.072722911834717, 2.0915729999542236, 4.012613773345947 ], [ 2.0100231170654297, 5.9424052238464355, 0.07239799946546555 ], [ 2.0636188983917236, 6.009314060211182, 3.98293399810791 ], [ 5.999447822570801, 2.061681032180786, 0.05726400017738342 ], [ 6.014476776123047, 2.074129104614258, 4.046278953552246 ], [ 5.98006010055542, 5.97531795501709, 0.12620100378990173 ], [ 5.971796989440918, 6.007998943328857, 4.004068851470947 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
11101123608758087457128300607493509141428924482241810579141950843064336066569916317073217156643268109646618535215801448151564454018848128156394229731749027
1
VASP
DFT-PBE
null
[ [ 31.683609008789062, 31.320480346679688, 31.036476135253906 ], [ 25.719829559326172, 25.492979049682617, 0.017488880082964897 ], [ 20.081026077270508, -2.610827684402466, 21.493650436401367 ], [ 12.136547088623047, -0.7091405391693115, 0.09269008785486221 ], [ -4.032081127166748, 19.30807876586914, 20.419105529785156 ], [ 0.13300707936286926, 10.17740535736084, 0.42317041754722595 ], [ -1.2452433109283447, -1.3387538194656372, 10.0951509475708 ], [ -0.28651195764541626, -0.867720901966095, -1.1423349380493164 ], [ 10.985682487487793, 2.148927688598633, 0.08087307959794998 ], [ 24.209930419921875, 3.071312427520752, -21.672632217407227 ], [ 23.405500411987305, -20.930845260620117, -0.0588691383600235 ], [ 23.246307373046875, -25.884151458740234, -31.6397647857666 ], [ 0.1098117083311081, 1.305059790611267, 1.3102670907974243 ], [ -0.2197236865758896, 1.828894853591919, -11.177659034729004 ], [ 0.6596199870109558, -9.744132041931152, 0.35084137320518494 ], [ -3.059183120727539, -18.815750122070312, -21.400617599487305 ], [ -0.2975357472896576, 9.207463264465332, -0.9796474575996399 ], [ 5.280721664428711, 21.490623474121094, -23.036251068115234 ], [ 0.110662080347538, -1.0565448999404907, 1.0033650398254395 ], [ 1.9896876811981201, -2.414193630218506, -10.471463203430176 ], [ -23.444318771362305, 21.097381591796875, 1.383948564529419 ], [ -26.93880844116211, 24.30436134338379, -31.502578735351562 ], [ -11.925751686096191, -1.338042140007019, -0.6791013479232788 ], [ -21.25788116455078, -1.9802231788635254, -20.190824508666992 ], [ -0.35240593552589417, 2.6963796615600586, 10.687883377075195 ], [ 0.24672603607177734, 0.3229590356349945, -0.45363545417785645 ], [ 4.980658531188965, -20.577585220336914, 24.63420867919922 ], [ 0.2871182858943939, -11.131278038024902, 0.33623483777046204 ], [ -22.714218139648438, 3.262566089630127, 23.839054107666016 ], [ -11.898741722106934, 0.23285670578479767, -2.1382882595062256 ], [ -30.829397201538086, -32.87902069091797, 28.86487579345703 ], [ -26.764806747436523, -24.989686965942383, 0.47433432936668396 ] ]
null
[ [ 568.8092041015625, 11.721061706542969, -1.8621710538864136 ], [ 11.721061706542969, 581.333984375, -0.40861400961875916 ], [ -1.8621710538864136, -0.40861400961875916, 568.5145263671875 ] ]
true
null
null
-62.148987
null
22.549202
54.296284
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:18:56
3910671750571972755104031659509003866798158708721477335922780994050111768893964652270888283384785557460212754879187980720019129686380272753639783138825420
PO_3910671750571972755104031
{"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"}
MD_4781419027403650273184564
null
[ "Pt_iter0_T525_0_mp-126_elastic_B222_dist03_5_2" ]
[ "DS_0zgz34a90a6i_0" ]
2023-12-01T22:58:06
10753302921555643961076843154321631089072417846479869182316307956852517665196169302762859851035830334811524251037029870079468750296833053423443213396001607
CO_1075330292155564396107684
23-Single-Element-DNPs_RSCDD_2023-Pt
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Pt from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Pt" ]
1
2,609
2,609
62,152
0
2,609
0
2,609
0
2,609
-97.624778
7,864.95025
0
2023-12-01T17:58:14
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/49b97320
12371096162117505599507169777428305530673541255425853804018098484340392565435365114121136957474914034839534668663052084908143637299406476737014312401508769
DS_0zgz34a90a6i_0
23-Single-Element-DNPs_RSCDD_2023-Pt__Andolina-Saidi__DS_0zgz34a90a6i_0
Pt32
Pt
A
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
[ "Pt" ]
[ 1 ]
1
32
[ [ 7.237720966339111, 2.171315908432007, 0 ], [ 0, 7.237720966339111, 0 ], [ 0, 0, 7.237720966339111 ] ]
[ [ 0.06300900131464005, 0.06813900172710419, 0.06370099633932114 ], [ 0.07027799636125565, 0.081325002014637, 4.008622169494629 ], [ 0.07442999631166458, 3.9965760707855225, 0.04936699941754341 ], [ 0.10225299745798111, 4.031710147857666, 4.020593166351318 ], [ 4.037589073181152, 7.276805877685547, 0.06514299660921097 ], [ 4.028590202331543, 7.333932876586914, 4.036529064178467 ], [ 3.9949378967285156, 4.055857181549072, 0.10318700224161148 ], [ 3.99009108543396, 4.016341209411621, 4.012911796569824 ], [ 0.07362999767065048, 2.052232027053833, 2.008212089538574 ], [ 0.1037210002541542, 2.0216169357299805, 5.9852800369262695 ], [ 0.07782000303268433, 6.050026893615723, 2.0106759071350098 ], [ 0.02884400077164173, 5.9966349601745605, 6.006629943847656 ], [ 4.057304859161377, 2.075805902481079, 2.047171115875244 ], [ 3.998450994491577, 2.0169100761413574, 6.035892963409424 ], [ 4.042352199554443, 6.025021076202393, 2.0522689819335938 ], [ 4.0215888023376465, 5.9774580001831055, 6.011676788330078 ], [ 2.038680076599121, 7.306734085083008, 2.019848108291626 ], [ 1.996575951576233, 7.300337791442871, 5.999070167541504 ], [ 2.0205259323120117, 4.021328926086426, 2.027627944946289 ], [ 2.0154550075531006, 4.004396915435791, 6.029407024383545 ], [ 5.960351943969727, 7.24717378616333, 2.035207986831665 ], [ 6.017660140991211, 7.275148868560791, 5.981710910797119 ], [ 5.919938087463379, 4.064165115356445, 2.055988073348999 ], [ 5.976745128631592, 3.994093894958496, 5.994540214538574 ], [ 2.0070769786834717, 2.0283000469207764, 0.01590299978852272 ], [ 2.059037923812866, 2.0766749382019043, 3.982419013977051 ], [ 2.0228359699249268, 6.034997940063477, 0.11004599928855896 ], [ 2.059535026550293, 5.985062122344971, 4.066411972045898 ], [ 5.925514221191406, 2.0570409297943115, 0.09541600197553635 ], [ 5.951751232147217, 2.03670597076416, 4.0010881423950195 ], [ 5.915711879730225, 5.994592189788818, 0.02950200065970421 ], [ 5.9693450927734375, 6.042737007141113, 4.0522260665893555 ] ]
[ true, true, true ]
[ 1, 1, 1 ]
3
9238454983265662432314023010281407293123235761241565974366029203029214241700751631554822459728216016350949059457980124180953718791517229089353513792957191
1
VASP
DFT-PBE
null
[ [ 88.23910522460938, 37.44723129272461, 24.850805282592773 ], [ 95.77335357666016, 23.269147872924805, -0.5585502982139587 ], [ 95.24433135986328, 3.0694706439971924, 18.323484420776367 ], [ 99.82456970214844, 9.01262092590332, -3.203263759613037 ], [ -2.2663350105285645, 31.434160232543945, 29.280118942260742 ], [ -1.5221844911575317, 10.056312561035156, -0.28362345695495605 ], [ 0.12378063797950745, -1.581451654434204, 9.542527198791504 ], [ 1.0011299848556519, -0.1362994760274887, -0.03310627117753029 ], [ 90.87010955810547, 10.240910530090332, -2.1894328594207764 ], [ 92.16480255126953, 15.032259941101074, -12.009939193725586 ], [ 35.74134063720703, 19.472057342529297, 1.2193610668182373 ], [ 51.22765350341797, 7.7619733810424805, -30.666208267211914 ], [ -0.4358954429626465, 0.2069123387336731, 0.28283175826072693 ], [ -0.011822570115327835, 1.9730255603790283, -11.01636791229248 ], [ -2.9512646198272705, -11.006728172302246, 1.6481468677520752 ], [ -3.6982877254486084, -29.643787384033203, -32.47867202758789 ], [ 1.5135473012924194, 10.846463203430176, 3.466498613357544 ], [ 2.0972771644592285, 27.497325897216797, -30.15814971923828 ], [ -0.23945100605487823, -0.4913864731788635, 0.5389404892921448 ], [ 1.510124921798706, 1.1500053405761719, -10.949549674987793 ], [ -34.07265090942383, -19.894210815429688, 1.1506401300430298 ], [ -50.58708572387695, -2.5915234088897705, -33.258934020996094 ], [ -90.35247802734375, -10.337336540222168, 4.027548789978027 ], [ -94.45690155029297, -13.938874244689941, -9.437342643737793 ], [ 1.3016979694366455, 0.03911915048956871, 12.898359298706055 ], [ -0.9677077531814575, -0.1342587023973465, -0.22994795441627502 ], [ 1.0448548793792725, -29.77979278564453, 26.85963249206543 ], [ -0.04813322052359581, -9.226539611816406, -2.1835522651672363 ], [ -99.7852554321289, -6.224365234375, 17.09406089782715 ], [ -101.08930206298828, -13.59496784210205, -0.7388346195220947 ], [ -82.41783142089844, -38.54256057739258, 28.596088409423828 ], [ -92.77522277832031, -21.386390686035156, -0.38316810131073 ] ]
null
[ [ 1234.595703125, 170.7510986328125, -6.551936149597168 ], [ 170.7510986328125, 580.5615844726562, -2.9108479022979736 ], [ -6.551936149597168, -2.9108479022979736, 518.3981323242188 ] ]
true
null
null
151.681076
null
50.674586
102.002039
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T15:08:37
8819331356450767526411520000327896395329631553410337636421967377568281462938971379533702593917456895435112370242231756158597821821902671831089532202906739
PO_8819331356450767526411520
{"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"}
MD_4781419027403650273184564
null
[ "Pt_iter0_T525_0_mp-126_elastic_B222_dist03_6_11" ]
[ "DS_0zgz34a90a6i_0" ]
2023-12-01T22:58:07
6090003788108429591962482015890864250281877135769658559786700108227308735239552153239107491161595977124169434814580973640111792300362894046862761112148973
CO_6090003788108429591962482
23-Single-Element-DNPs_RSCDD_2023-Pt
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Pt from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Pt" ]
1
2,609
2,609
62,152
0
2,609
0
2,609
0
2,609
-97.624778
7,864.95025
0
2023-12-01T17:58:14
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/49b97320
12371096162117505599507169777428305530673541255425853804018098484340392565435365114121136957474914034839534668663052084908143637299406476737014312401508769
DS_0zgz34a90a6i_0
23-Single-Element-DNPs_RSCDD_2023-Pt__Andolina-Saidi__DS_0zgz34a90a6i_0