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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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 | [
[
8.282983779907227,
0,
0
],
[
-2.2797200679779053,
7.5990681648254395,
0
],
[
0,
0,
7.93366003036499
]
]
| [
[
-0.9014899730682373,
7.381484031677246,
0.6021819710731506
],
[
1.789262056350708,
7.376294136047363,
4.596920967102051
],
[
1.2947779893875122,
3.0973799228668213,
7.71577787399292
],
[
1.7788950204849243,
3.4185619354248047,
2.172903060913086
],
[
6.162208080291748,
2.4463911056518555,
7.528804779052734
],
[
-0.08101899921894073,
1.6801689863204956,
1.5431920289993286
],
[
5.943267822265625,
5.546864032745361,
7.327861785888672
],
[
5.374992847442627,
4.812178134918213,
4.596072196960449
],
[
1.746080994606018,
0.596651017665863,
3.309144973754883
],
[
0.9166049957275391,
2.029695987701416,
5.165717124938965
],
[
1.0756139755249023,
6.049883842468262,
1.8667659759521484
],
[
0.8790339827537537,
5.9160637855529785,
6.944888114929199
],
[
5.187820911407471,
3.861793041229248,
1.8335959911346436
],
[
5.561356067657471,
1.7301479578018188,
5.148374080657959
],
[
3.1416430473327637,
5.564219951629639,
3.2786331176757812
],
[
3.6627590656280518,
6.141156196594238,
5.986898899078369
],
[
4.995005130767822,
0.8865910172462463,
2.5474660396575928
],
[
2.7039690017700195,
1.1785550117492676,
6.675889015197754
],
[
3.3840749263763428,
5.271952152252197,
0.40647900104522705
],
[
3.6406569480895996,
3.4242920875549316,
6.359811782836914
],
[
5.06049919128418,
6.883137226104736,
1.4616340398788452
],
[
-0.6910120248794556,
3.8938000202178955,
6.07110595703125
],
[
-0.9258139729499817,
5.55731201171875,
3.2078640460968018
],
[
-0.860073983669281,
6.820087909698486,
5.462396144866943
],
[
3.054547071456909,
1.6232600212097168,
1.180616021156311
],
[
3.7296230792999268,
2.823699951171875,
3.7773029804229736
],
[
5.01669979095459,
0.29134100675582886,
7.665081977844238
],
[
1.3266370296478271,
4.6033711433410645,
4.8215789794921875
],
[
-0.8174870014190674,
4.4440717697143555,
1.1210180521011353
],
[
7.149190902709961,
2.7051849365234375,
3.602318048477173
],
[
7.5858259201049805,
0.4802730083465576,
6.940556049346924
],
[
7.484134197235107,
0.009581999853253365,
3.9533820152282715
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4053180547797542139311328629542146634791802524713004317095054065846771090405269030060864523728703429509945807897627431162694252490233934804411063289470664 | 1 | VASP | DFT-PBE | null | [
[
1.5486067533493042,
-1.1386374235153198,
-0.7627459764480591
],
[
-2.3606154918670654,
-1.1151715517044067,
1.2424966096878052
],
[
-0.706790566444397,
0.9351142048835754,
-1.8944259881973267
],
[
-1.5599936246871948,
3.353200674057007,
3.1983377933502197
],
[
-0.9850183129310608,
2.904214859008789,
2.9216148853302
],
[
-0.8767122626304626,
1.058882474899292,
-0.3877250850200653
],
[
-0.7545532584190369,
-1.4430373907089233,
-1.2914643287658691
],
[
0.42092129588127136,
-0.9604994654655457,
0.4012437164783478
],
[
1.3456494808197021,
0.2623916268348694,
-1.674176812171936
],
[
-1.133582592010498,
0.5878719091415405,
0.3655225336551666
],
[
1.877648115158081,
1.627817988395691,
-1.337293267250061
],
[
1.7455999851226807,
-0.07651592791080475,
2.760247230529785
],
[
-1.643409013748169,
-0.8309634923934937,
0.31108441948890686
],
[
0.23918846249580383,
-0.5678327679634094,
1.8888858556747437
],
[
2.2717785835266113,
0.09998711198568344,
-1.2337709665298462
],
[
-0.16896222531795502,
0.27632883191108704,
-1.632978081703186
],
[
2.8081233501434326,
-0.7620096206665039,
-0.9671735763549805
],
[
1.330870509147644,
-2.5339765548706055,
-1.024798035621643
],
[
-1.6126586198806763,
-1.4416061639785767,
1.3151845932006836
],
[
0.9172711372375488,
1.892098069190979,
0.00029101999825797975
],
[
-1.9627429246902466,
-0.5292261242866516,
1.5875182151794434
],
[
-1.137635588645935,
0.4159523844718933,
-0.33329474925994873
],
[
-0.7617050409317017,
0.47605636715888977,
2.7286760807037354
],
[
-2.27402925491333,
0.010834340006113052,
-0.20936356484889984
],
[
2.1841704845428467,
-0.3835546374320984,
-0.3094879984855652
],
[
-1.684522271156311,
0.07966715842485428,
-0.09948340058326721
],
[
-1.6323226690292358,
-1.3569177389144897,
1.4911789894104004
],
[
1.4429988861083984,
-0.37795761227607727,
-1.823576807975769
],
[
2.400350332260132,
-2.4351937770843506,
-3.4271836280822754
],
[
0.5649325251579285,
2.228891611099243,
-1.2139968872070312
],
[
1.0615829229354858,
0.1902489811182022,
-1.531461477279663
],
[
-0.9041423201560974,
-0.4463040828704834,
0.9420077204704285
]
]
| null | [
[
60.358585357666016,
2.9934260845184326,
-10.110462188720703
],
[
2.9934260845184326,
52.658695220947266,
5.521062850952148
],
[
-10.110462188720703,
5.521062850952148,
65.36546325683594
]
]
| true | null | null | -182.676163 | null | 2.43545 | 4.889468 | {"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 | 2024-08-16T14:57:59 | 4636164294885857474516108977589476560714570278247461392362123466797321259086779063794807079395049224673289954455742786097067054867190418597197684198872897 | PO_4636164294885857474516108 | {"materials-project-id": "mp-126", "temperature": 2100, "hash": "3209829938723567883682128104627992266261517231725559418493446534811280053849958700494199933065908049152503028080749114784326135460689675105070357751722211", "id": "MD_3209829938723567883682128"} | MD_3209829938723567883682128 | null | [
"Pt_iter3_0_mp-126_elastic_B222_dist03_7_2100_3"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 9377972686020747859508082109740469570557923329263434636639660267936564527867132617718447996526243851852862275208536532281585624465784199345766681839678754 | CO_9377972686020747859508082 | 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 | [
[
2.7601799964904785,
-5.608823776245117,
0
],
[
2.7601799964904785,
3.952716112136841,
0
],
[
0,
0,
9.522549629211426
]
]
| [
[
1.3994590044021606,
0.8392210006713867,
1.1745280027389526
],
[
1.4255989789962769,
0.8056719899177551,
5.950625896453857
],
[
2.7083919048309326,
3.2007129192352295,
1.2051390409469604
],
[
2.7313270568847656,
3.185589075088501,
5.962306022644043
],
[
2.7923738956451416,
-1.5857360363006592,
1.181607961654663
],
[
2.8030641078948975,
-1.5511469841003418,
5.938293933868408
],
[
4.128994941711426,
0.7839769721031189,
1.191673994064331
],
[
4.091907024383545,
0.7568770051002502,
5.962325096130371
],
[
1.3753750324249268,
-0.7787430286407471,
3.565567970275879
],
[
1.3816800117492676,
-0.8272640109062195,
8.334454536437988
],
[
2.729793071746826,
1.5604180097579956,
3.582545042037964
],
[
2.758388042449951,
1.586143970489502,
8.328147888183594
],
[
2.796639919281006,
-3.185807943344116,
3.5530450344085693
],
[
2.7988948822021484,
-3.1756091117858887,
8.329488754272461
],
[
4.140940189361572,
-0.8352180123329163,
3.5637869834899902
],
[
4.100063800811768,
-0.7790840268135071,
8.356863021850586
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 895854745244633614780195831976957649966755778440342711776264936899749907901862166683172549498570506167998221381816714064345572088637182538854488724609807 | 1 | VASP | DFT-PBE | null | [
[
5.919586658477783,
7.249471187591553,
-0.1308174729347229
],
[
5.908886432647705,
7.829354286193848,
0.014408140443265438
],
[
-7.448085784912109,
-6.034405708312988,
0.10874435305595398
],
[
-7.984097003936768,
-6.294147968292236,
-0.01634065993130207
],
[
8.155998229980469,
7.216718673706055,
0.07416561245918274
],
[
6.171803951263428,
4.376181125640869,
-0.0876525491476059
],
[
-6.6856865882873535,
-8.134418487548828,
0.1556275337934494
],
[
-4.080644607543945,
-5.693036079406738,
-0.07278239727020264
],
[
6.237669944763184,
7.815093040466309,
-0.10691147297620773
],
[
8.484136581420898,
10.590466499328613,
0.09875088185071945
],
[
-7.62676477432251,
-6.737350940704346,
-0.019554579630494118
],
[
-10.529510498046875,
-9.090932846069336,
0.032218899577856064
],
[
7.761307716369629,
6.715356349945068,
0.11191806197166443
],
[
8.549217224121094,
6.461987495422363,
-0.2387939989566803
],
[
-6.28019380569458,
-7.989306926727295,
0.048936519771814346
],
[
-6.553505897521973,
-8.280882835388184,
0.028111450374126434
]
]
| null | [
[
85.08856964111328,
94.87017822265625,
-0.655593991279602
],
[
94.87017822265625,
112.98417663574219,
-0.8748379945755005
],
[
-0.655593991279602,
-0.8748379945755005,
-0.9214040040969849
]
]
| true | null | null | -77.943146 | null | 10.267364 | 13.911028 | {"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 | 2024-08-16T14:41:34 | 5102390967031228895949696283218251450425908139308565418646071645163280425494729993406500051882597812987690309143415031601589499701665708470355853322572086 | PO_5102390967031228895949696 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | null | [
"Pt_iter1_2_5COO2H3XeXwKrq0BOxP3lzWgNkUY_elastic_B222_dist03_7_1"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 9380965812503094105789812120897820686516066937625780016495801770291403488289341153557011988029559100979201760425505312896169489496234865947967552478244914 | CO_9380965812503094105789812 | 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 | [
[
6.604987144470215,
0,
0
],
[
-1.8178859949111938,
6.0596208572387695,
0
],
[
0,
0,
6.326429843902588
]
]
| [
[
3.02054500579834,
2.0242109298706055,
1.8278130292892456
],
[
3.2132411003112793,
2.0832509994506836,
4.653140068054199
],
[
1.6860320568084717,
4.493020057678223,
1.8170109987258911
],
[
1.839455008506775,
4.284893989562988,
4.499375820159912
],
[
-0.8416879773139954,
3.476720094680786,
1.370877981185913
],
[
-0.9613710045814514,
3.482295036315918,
4.982211112976074
],
[
0.37006399035453796,
0.04030400142073631,
1.3357659578323364
],
[
-0.04169199988245964,
0.18116000294685364,
4.883530139923096
],
[
0.587207019329071,
5.930584907531738,
6.191198825836182
],
[
0.1957869976758957,
5.9792399406433105,
3.330717086791992
],
[
1.0211700201034546,
2.3286380767822266,
6.275278091430664
],
[
0.5904750227928162,
2.263556957244873,
3.185034990310669
],
[
4.862840175628662,
1.2038520574569702,
0.1726599931716919
],
[
4.950932025909424,
0.728302001953125,
2.978116035461426
],
[
3.5519111156463623,
4.4547858238220215,
0.017503000795841217
],
[
4.071725845336914,
4.310225009918213,
3.0912070274353027
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4809089306951514278455598534744334594831250784466657648279217684384405057669083959490839873065905076520314532649144451142227610123077969219299155713270232 | 1 | VASP | DFT-PBE | null | [
[
-0.6926605701446533,
0.8062226176261902,
-0.27689364552497864
],
[
0.5989683866500854,
-0.6335128545761108,
-0.3668522536754608
],
[
-0.373596727848053,
-0.18773356080055237,
-0.44832661747932434
],
[
-1.2952131032943726,
0.564044713973999,
-0.019378259778022766
],
[
0.1038130521774292,
0.009140710346400738,
-0.22746244072914124
],
[
0.29231783747673035,
0.32535701990127563,
-0.22150547802448273
],
[
-0.5893988013267517,
0.8467429876327515,
0.7746856212615967
],
[
0.7233930230140686,
0.18459203839302063,
-0.09720805287361145
],
[
1.3009721040725708,
-0.03676344081759453,
-0.6854043006896973
],
[
0.6232699155807495,
0.18644821643829346,
0.3503892421722412
],
[
0.8155455589294434,
-0.248702272772789,
0.09162396937608719
],
[
0.03531666100025177,
-0.26669636368751526,
0.10572841018438339
],
[
-0.41505861282348633,
-0.14250153303146362,
0.4114593267440796
],
[
-1.0202101469039917,
0.24973540008068085,
-0.30197980999946594
],
[
0.03074973076581955,
-1.0421061515808105,
0.7671558856964111
],
[
-0.13826030492782593,
-0.6142265796661377,
0.1441447138786316
]
]
| null | [
[
19.76835060119629,
-8.559877395629883,
-2.6475729942321777
],
[
-8.559877395629883,
9.190176010131836,
-0.06093800067901611
],
[
-2.6475729942321777,
-0.06093800067901611,
17.785573959350586
]
]
| true | null | null | -93.541931 | null | 0.8653 | 1.470938 | {"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 | 2024-08-16T14:18:53 | 209205283503336604724838539068427647576628572162184642885949370484281449121990439014806743947211956753615472485572893181724172397275142941306731495987617 | PO_2092052835033366047248385 | {"temperature": 525, "hash": "12101497656975173098875184047855931446224718436092089661545130442223057798317910340368506192847432000730306899114793466510119978060564034489577350941692128", "id": "MD_1210149765697517309887518"} | MD_1210149765697517309887518 | null | [
"Pt_iter3_3_C9BvrCuSR5pUZ9Ec1SBqSvCjV04O_elastic_B222_dist03_7_525_2"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 7065181339972883482591947659125511489417273145818440587094053322660264991977936987362186191385538291810060406924979705197771611336166153289849575025869222 | CO_7065181339972883482591947 | 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
]
]
| [
[
6.804880142211914,
0.027463000267744064,
1.339566946029663
],
[
6.846673965454102,
6.7803730964660645,
4.042572021484375
],
[
6.761709213256836,
3.452353000640869,
1.3860349655151367
],
[
6.798773765563965,
3.4274790287017822,
4.059529781341553
],
[
3.414849042892456,
6.784139156341553,
1.3493969440460205
],
[
3.436609983444214,
0.0325470007956028,
4.026284217834473
],
[
3.415328025817871,
3.419322967529297,
1.3654040098190308
],
[
3.3572580814361572,
3.3764030933380127,
4.060241222381592
],
[
1.6622309684753418,
1.6920260190963745,
0.0398389995098114
],
[
1.67112398147583,
1.6156359910964966,
2.7300870418548584
],
[
1.6885379552841187,
5.087308883666992,
0.06101499870419502
],
[
1.73784601688385,
5.127367973327637,
2.7212440967559814
],
[
5.120693206787109,
1.6739150285720825,
0.01855199970304966
],
[
5.125217914581299,
1.6884609460830688,
2.7234480381011963
],
[
5.131706237792969,
5.084517002105713,
0.03721100091934204
],
[
5.072522163391113,
5.167457103729248,
2.7644970417022705
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4405900434290096099336027218356347665173887265570484803981329144438744477470287373740090765502201856201243073831581483453754135457890281722884800125140673 | 1 | VASP | DFT-PBE | null | [
[
-0.1228167787194252,
-0.5589404106140137,
-0.037726469337940216
],
[
0.14702895283699036,
-0.2766628861427307,
-7.476432800292969
],
[
0.3611760139465332,
-0.48050880432128906,
0.03786303848028183
],
[
0.2606533169746399,
-1.478643774986267,
-8.035310745239258
],
[
-0.021075749769806862,
0.3100587725639343,
-0.47624924778938293
],
[
0.4108912944793701,
-1.600045084953308,
-6.240093231201172
],
[
-0.016976239159703255,
-0.41908830404281616,
-0.01307378988713026
],
[
0.45992013812065125,
0.6864321827888489,
-7.702014446258545
],
[
-0.31646496057510376,
0.10359445959329605,
8.21656322479248
],
[
0.26915398240089417,
1.0956835746765137,
-0.1375845968723297
],
[
-0.29454925656318665,
1.0358623266220093,
5.875441074371338
],
[
-0.20869971811771393,
-0.2365095168352127,
0.2671623229980469
],
[
-0.544318675994873,
0.971061110496521,
7.28899621963501
],
[
-0.10011854767799377,
0.33512917160987854,
0.12023966014385223
],
[
-0.5274589657783508,
1.146224856376648,
8.39743423461914
],
[
0.2436000257730484,
-0.6339084506034851,
-0.08531469851732254
]
]
| null | [
[
3.407602071762085,
-0.22227099537849426,
-2.7462499141693115
],
[
-0.22227099537849426,
73.30612182617188,
3.1135311126708984
],
[
-2.7462499141693115,
3.1135311126708984,
60.32511520385742
]
]
| true | null | null | -86.488327 | null | 4.043056 | 8.491699 | {"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 | 2024-08-16T14:57:47 | 788460275870964525989075887623426109464295803231777499433597378796728776163188100201206798002437173140043888502068529650491948499608678820350202078451741 | PO_7884602758709645259890758 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | null | [
"Pt_iter1_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_elastic_B222_dist03_10_3"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 1261668509337606270050458301937641360189398647738266788142318981016408579213644001958830795390615417860874723466811234775895360198771526100302482203244971 | CO_1261668509337606270050458 | 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 | [
[
7.93366003036499,
0,
0
],
[
0,
7.93366003036499,
0
],
[
0,
0,
5.553562164306641
]
]
| [
[
7.907662868499756,
7.907642841339111,
0.9211919903755188
],
[
0.011123999953269958,
7.905857086181641,
3.6539878845214844
],
[
0.042344000190496445,
3.984916925430298,
0.8746119737625122
],
[
0.0875220000743866,
3.921535015106201,
3.7228169441223145
],
[
3.95333194732666,
0.0644569993019104,
0.8343660235404968
],
[
3.9703569412231445,
0.07202400267124176,
3.728701114654541
],
[
4.071497917175293,
4.004934787750244,
0.9590910077095032
],
[
4.015597820281982,
4.0121941566467285,
3.676158905029297
],
[
7.844903945922852,
1.991994023323059,
2.226746082305908
],
[
7.784694194793701,
1.8834500312805176,
5.060193061828613
],
[
0.019710000604391098,
5.89961576461792,
2.257474899291992
],
[
0.10921300202608109,
5.945131778717041,
4.99319314956665
],
[
3.87539005279541,
2.0066659450531006,
2.3821818828582764
],
[
3.855578899383545,
2.0459139347076416,
5.0944929122924805
],
[
4.064766883850098,
6.0535888671875,
2.239495038986206
],
[
3.95346999168396,
6.028143882751465,
5.101675987243652
],
[
1.976483941078186,
0.06188800185918808,
2.1896860599517822
],
[
1.9243810176849365,
7.898599147796631,
5.070540904998779
],
[
1.9781270027160645,
4.0101318359375,
2.2974660396575928
],
[
2.127824068069458,
3.986906051635742,
5.079174041748047
],
[
5.8875322341918945,
7.890695095062256,
2.251249074935913
],
[
5.989421844482422,
7.828886032104492,
5.07011079788208
],
[
6.047057151794434,
3.8540780544281006,
2.332669973373413
],
[
5.978208065032959,
3.943126916885376,
5.0195112228393555
],
[
1.882904052734375,
2.1064629554748535,
0.8816540241241455
],
[
1.868765950202942,
2.0061240196228027,
3.6757709980010986
],
[
2.038757085800171,
5.998394012451172,
0.9404240250587463
],
[
2.0630829334259033,
5.982077121734619,
3.602674961090088
],
[
5.830398082733154,
1.9245549440383911,
0.8842329978942871
],
[
5.842843055725098,
1.8585840463638306,
3.6907429695129395
],
[
6.004108905792236,
5.848249912261963,
0.8858529925346375
],
[
5.997818946838379,
5.94539213180542,
3.6057960987091064
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6368256370356394926625219311887179767189797664900735991005851956161802165592407163584409596491863921155062909977111752920540046396432536045542774057743624 | 1 | VASP | DFT-PBE | null | [
[
-0.35879606008529663,
-1.181585669517517,
0.35005074739456177
],
[
-0.5981744527816772,
0.41555362939834595,
-3.0176451206207275
],
[
-0.09821967035531998,
-1.1921815872192383,
-2.5313594341278076
],
[
-0.46464651823043823,
-0.5087618827819824,
0.6326542496681213
],
[
-0.1411087065935135,
1.678540825843811,
1.2669570446014404
],
[
-1.9399265050888062,
-1.8021708726882935,
-0.7478815913200378
],
[
-0.6628523468971252,
-0.12295722216367722,
0.5645456314086914
],
[
0.5266436338424683,
2.1152327060699463,
-1.5240134000778198
],
[
-0.8689620494842529,
-0.8614785671234131,
1.7822515964508057
],
[
1.7783232927322388,
2.4906222820281982,
0.3870468735694885
],
[
1.3456283807754517,
0.7362066507339478,
1.1910996437072754
],
[
-1.279676914215088,
-0.49857407808303833,
1.5934507846832275
],
[
-0.9765934348106384,
0.44670554995536804,
-3.552182197570801
],
[
-0.05522587150335312,
0.8628437519073486,
-0.5849117636680603
],
[
-1.7341747283935547,
-0.6859286427497864,
1.7074428796768188
],
[
2.5755746364593506,
-2.619331121444702,
-2.0865745544433594
],
[
0.8212084174156189,
1.2960618734359741,
2.9966654777526855
],
[
0.8394688963890076,
2.721813917160034,
-0.562629759311676
],
[
2.476022958755493,
-0.36195316910743713,
-0.22869770228862762
],
[
-2.223100423812866,
2.8497414588928223,
-0.3974762260913849
],
[
1.5743931531906128,
-0.21269318461418152,
-0.17884980142116547
],
[
-0.870611310005188,
0.0018489699577912688,
0.35462686419487
],
[
-0.4101274609565735,
0.8217282295227051,
0.16125299036502838
],
[
0.804958701133728,
-1.3013286590576172,
-0.18479278683662415
],
[
0.19504715502262115,
-3.168740749359131,
-0.033009789884090424
],
[
-0.7888036966323853,
-0.9519168734550476,
0.8757522702217102
],
[
-0.9870541095733643,
-2.1813979148864746,
-0.48390790820121765
],
[
0.4376150667667389,
0.6906116008758545,
0.18381887674331665
],
[
-0.5409511923789978,
0.8711948394775391,
-0.0002680300094652921
],
[
0.9976210594177246,
1.5635088682174683,
0.43270447850227356
],
[
1.006327748298645,
0.16641941666603088,
-0.9817461371421814
],
[
-0.3799143135547638,
-2.0776021480560303,
2.6158664226531982
]
]
| null | [
[
520.1446533203125,
-0.035009998828172684,
0.036802999675273895
],
[
-0.035009998828172684,
518.4825439453125,
-0.4473609924316406
],
[
0.036802999675273895,
-0.4473609924316406,
513.0503540039062
]
]
| true | null | null | -111.840843 | null | 2.200977 | 4.224722 | {"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 | 2024-08-16T14:30:40 | 4957101235644344557561650108730282779061636444730547193100620066088028674833883271633063804916275931330724506496019502414613883530055686407329959136052083 | PO_4957101235644344557561650 | {"materials-project-id": "mp-126", "temperature": 525, "hash": "2096345489737508205541934178699042780547549270287393905333189394454713825888337501047188840763678879320402290436674410652384974635343169476430503158409500", "id": "MD_2096345489737508205541934"} | MD_2096345489737508205541934 | null | [
"Pt_iter3_0_mp-126_elastic_B222_dist03_5_525_5"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 11451318935058826991706748003932519146027822137808298260789011236208191694982613646226261221922143527048665052731644029169913035096677809125898572264936999 | CO_1145131893505882699170674 | 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 | [
[
7.93366003036499,
0,
0
],
[
0,
8.282983779907227,
0
],
[
0,
2.2797200679779053,
7.5990681648254395
]
]
| [
[
0.10592799633741379,
8.461468696594238,
0.6134060025215149
],
[
0.015507999807596207,
1.3789180517196655,
4.275752067565918
],
[
0.20799900591373444,
5.969181060791016,
6.315371990203857
],
[
0.02361699938774109,
4.918182849884033,
2.309117078781128
],
[
3.9694581031799316,
8.405969619750977,
0.6619510054588318
],
[
3.970463991165161,
9.590768814086914,
4.428431987762451
],
[
3.8350279331207275,
5.964375972747803,
6.30415678024292
],
[
3.9945380687713623,
4.821412086486816,
2.624156951904297
],
[
7.914477825164795,
2.6309568881988525,
1.5479120016098022
],
[
0.04913699999451637,
3.64581298828125,
5.285215854644775
],
[
7.766797065734863,
8.375359535217285,
7.114641189575195
],
[
7.896667957305908,
7.305851936340332,
3.2249460220336914
],
[
3.9927830696105957,
2.562278985977173,
1.5774509906768799
],
[
3.8561930656433105,
3.745779037475586,
5.200072765350342
],
[
4.035501003265381,
8.359560012817383,
7.242041110992432
],
[
3.950606107711792,
7.23117208480835,
3.6062419414520264
],
[
2.0933799743652344,
0.7473649978637695,
2.460371971130371
],
[
2.043454885482788,
10.073782920837402,
6.417364120483398
],
[
2.0047619342803955,
4.314089775085449,
0.5084540247917175
],
[
1.9123239517211914,
5.5724921226501465,
4.225439071655273
],
[
6.044404029846191,
8.975374221801758,
2.453900098800659
],
[
5.938119888305664,
10.158224105834961,
6.273935794830322
],
[
5.941665172576904,
4.289624214172363,
0.48991701006889343
],
[
6.0671610832214355,
5.4886250495910645,
4.450575828552246
],
[
1.8799819946289062,
4.151395797729492,
7.338113784790039
],
[
1.8635309934616089,
3.1325199604034424,
3.3902928829193115
],
[
1.9221160411834717,
7.83060884475708,
5.303308010101318
],
[
2.0762898921966553,
6.691943168640137,
1.4928630590438843
],
[
5.802563190460205,
4.209641933441162,
7.226747989654541
],
[
6.028143882751465,
3.0710411071777344,
3.533618927001953
],
[
5.970078945159912,
7.872677803039551,
5.18726110458374
],
[
5.832201957702637,
6.534657001495361,
1.5416699647903442
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 202646279611515018487349709338909557052435439569787459514347986781332237738208659460939018740031565116660474820637915012791435550469342750865014856595065 | 1 | VASP | DFT-PBE | null | [
[
-1.2396265268325806,
-0.38587725162506104,
-0.2180318534374237
],
[
0.5843148231506348,
-1.29242742061615,
0.39726537466049194
],
[
-1.3531335592269897,
0.07321848720312119,
-0.4514584541320801
],
[
-0.1514517068862915,
1.6651742458343506,
0.6354831457138062
],
[
0.6603172421455383,
0.7705279588699341,
-0.13689586520195007
],
[
-0.3267552852630615,
0.7790812849998474,
0.017398890107870102
],
[
0.4054275155067444,
0.6700345873832703,
0.06541454046964645
],
[
-0.17646907269954681,
0.796077311038971,
-0.17582890391349792
],
[
-0.6252895593643188,
-2.450829029083252,
-1.0308318138122559
],
[
-0.31988203525543213,
0.7126951813697815,
1.152841329574585
],
[
0.6057631373405457,
0.30252519249916077,
0.3471054136753082
],
[
0.46824437379837036,
-0.5127466917037964,
0.6341835856437683
],
[
0.19451263546943665,
-0.9052693247795105,
-0.2663079500198364
],
[
0.14365723729133606,
-0.9136081337928772,
0.163803830742836
],
[
-0.26244568824768066,
-0.6594430804252625,
-0.6531338691711426
],
[
0.4940272569656372,
-0.9309039115905762,
-1.0510402917861938
],
[
-0.2915237545967102,
0.4754842221736908,
0.665681779384613
],
[
-0.19998052716255188,
0.41465455293655396,
-0.5155376195907593
],
[
0.41613394021987915,
0.6236661076545715,
0.8492159843444824
],
[
-0.3406418561935425,
-0.8398584723472595,
0.07514263689517975
],
[
-1.199837327003479,
0.6310184001922607,
-0.5294848084449768
],
[
0.05411987006664276,
0.5777806639671326,
0.20109756290912628
],
[
-0.03878325968980789,
-0.6016359925270081,
-0.1381954848766327
],
[
0.03341355174779892,
-0.6289224028587341,
0.04851014167070389
],
[
1.2367950677871704,
0.46859800815582275,
-0.46782293915748596
],
[
1.0428638458251953,
-0.03900032863020897,
-0.0456106998026371
],
[
0.015610920265316963,
0.4802561402320862,
-0.04497816041111946
],
[
-0.23052208125591278,
-0.923932671546936,
0.18155793845653534
],
[
0.5186672806739807,
-0.14639680087566376,
-0.2773422300815582
],
[
-0.706727147102356,
0.2143680602312088,
-0.588463306427002
],
[
0.12671473622322083,
0.032496191561222076,
0.3195425271987915
],
[
0.4623086452484131,
1.5427830219268799,
0.8368762135505676
]
]
| null | [
[
-8.410079956054688,
-0.4726470112800598,
0.6573960185050964
],
[
-0.47264599800109863,
100.95063018798828,
45.181854248046875
],
[
0.6573960185050964,
45.181854248046875,
12.8262357711792
]
]
| true | null | null | -188.029633 | null | 1.069004 | 2.73133 | {"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 | 2024-08-16T15:12:33 | 6175439971680030239675807116872313801873539093180375726167011611055470560438727432749092850170047126206795244296695374968214559438797749282152508947388392 | PO_6175439971680030239675807 | {"materials-project-id": "mp-126", "temperature": 525, "hash": "2096345489737508205541934178699042780547549270287393905333189394454713825888337501047188840763678879320402290436674410652384974635343169476430503158409500", "id": "MD_2096345489737508205541934"} | MD_2096345489737508205541934 | null | [
"Pt_iter3_0_mp-126_elastic_B222_dist03_8_525_5"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 7965741454117810438802192270260622432105228832676970829822939399727941703739730045440214233701882221871189985776505608824465746741557309220209963772586252 | CO_7965741454117810438802192 | 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 | [
[
10.33960247039795,
0,
0
],
[
0,
7.953539848327637,
0
],
[
0,
0,
7.953539848327637
]
]
| [
[
3.4283950328826904,
6.728719234466553,
0.14728599786758423
],
[
9.25914478302002,
4.040493965148926,
7.1687397956848145
],
[
5.571433067321777,
6.409280776977539,
1.6623530387878418
],
[
7.908038139343262,
5.9959588050842285,
2.199678897857666
],
[
5.888392925262451,
4.86737585067749,
6.313018798828125
],
[
3.275378942489624,
6.652801990509033,
5.025166034698486
],
[
0.5589489936828613,
4.552661895751953,
4.794067859649658
],
[
5.956500053405762,
2.723356008529663,
4.011503219604492
],
[
1.7982330322265625,
0.1944579929113388,
1.656093955039978
],
[
1.5626029968261719,
0.02481199987232685,
6.891074180603027
],
[
3.9226179122924805,
1.9045870304107666,
2.0311670303344727
],
[
9.769889831542969,
4.09183406829834,
1.9271270036697388
],
[
7.630699157714844,
6.873298168182373,
7.705986022949219
],
[
1.7653629779815674,
3.3639180660247803,
3.3464279174804688
],
[
4.5155110359191895,
0.9341350197792053,
7.384654998779297
],
[
0.8968530297279358,
7.295679092407227,
4.189122200012207
],
[
7.639984130859375,
2.912355899810791,
2.3486409187316895
],
[
0.8432679772377014,
2.077608108520508,
0.26802998781204224
],
[
1.2913130521774292,
4.7241010665893555,
7.896679878234863
],
[
9.775948524475098,
6.6054229736328125,
6.58525276184082
],
[
5.521368026733398,
7.795208930969238,
4.595674991607666
],
[
9.293523788452148,
1.4108940362930298,
6.093334197998047
],
[
3.933505058288574,
4.428156852722168,
4.097949981689453
],
[
7.947359085083008,
4.827544212341309,
4.705544948577881
],
[
3.361186981201172,
4.55743408203125,
1.318673014640808
],
[
3.5724570751190186,
1.409438967704773,
4.937629222869873
],
[
9.310625076293945,
0.28775399923324585,
1.2470279932022095
],
[
10.108119010925293,
1.6188950538635254,
3.2652618885040283
],
[
6.990469932556152,
2.151456117630005,
6.263707160949707
],
[
2.752753973007202,
3.1719748973846436,
6.563523769378662
],
[
6.652490139007568,
1.316804051399231,
0.7534840106964111
],
[
5.11732816696167,
3.354691982269287,
7.816294193267822
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 13339491721667499889336827383186872180824484474819622556056604475207330452189138133076112663421686627527453501726522092443166902182658273471012364386379105 | 1 | VASP | DFT-PBE | null | [
[
-0.0791783332824707,
-0.27303189039230347,
-0.1571236550807953
],
[
-0.743165910243988,
-0.7758569121360779,
-0.7772457003593445
],
[
-1.4212391376495361,
0.2808060646057129,
-0.2723032236099243
],
[
1.7893728017807007,
-0.35727420449256897,
1.049635648727417
],
[
1.4247885942459106,
3.8701424598693848,
-3.3377578258514404
],
[
-0.502872109413147,
0.042116679251194,
0.6855624318122864
],
[
-3.821362018585205,
3.6485085487365723,
4.190762042999268
],
[
-1.7371208667755127,
-0.42936739325523376,
0.8315040469169617
],
[
-0.014332899823784828,
-0.42951956391334534,
1.283699631690979
],
[
0.24174772202968597,
0.30997687578201294,
-1.6238664388656616
],
[
0.20127737522125244,
0.1833452731370926,
0.49968522787094116
],
[
1.106852650642395,
0.2476339191198349,
-0.12142127752304077
],
[
-2.30387282371521,
-0.29117903113365173,
0.3977014720439911
],
[
3.0642783641815186,
-3.540966033935547,
-4.249611854553223
],
[
-0.6458385586738586,
-0.791146993637085,
-0.799335777759552
],
[
-0.3490500748157501,
0.15729045867919922,
0.010863089933991432
],
[
0.9661723971366882,
0.5273403525352478,
-0.012291990220546722
],
[
-1.398340106010437,
1.854879379272461,
0.002149420091882348
],
[
-1.0547338724136353,
1.588989496231079,
-0.07180433720350266
],
[
1.0213409662246704,
-0.47152286767959595,
-1.4133954048156738
],
[
1.2671312093734741,
-0.2812657356262207,
-0.14491817355155945
],
[
2.276170492172241,
-0.7183718681335449,
-0.2841218411922455
],
[
0.7815324664115906,
-0.33301761746406555,
0.28502321243286133
],
[
0.6064205169677734,
-0.27646201848983765,
-0.4212314784526825
],
[
1.0525444746017456,
-1.2019778490066528,
2.3963379859924316
],
[
-0.5995573401451111,
0.4367702901363373,
-1.5177195072174072
],
[
-0.42726412415504456,
-0.2857850193977356,
-0.30903303623199463
],
[
0.40792110562324524,
-0.007666090037673712,
0.9260596036911011
],
[
-1.1050395965576172,
0.6549015641212463,
-0.178947314620018
],
[
0.15783868730068207,
-0.07026077806949615,
-0.5680422186851501
],
[
0.9093780517578125,
-1.47003173828125,
0.4158491790294647
],
[
-1.0724716186523438,
-1.7980161905288696,
3.285261869430542
]
]
| null | [
[
-14.120126724243164,
-5.191327095031738,
-5.652955055236816
],
[
-5.191327095031738,
-25.665651321411133,
2.2128329277038574
],
[
-5.652955055236816,
2.2128329277038574,
-32.71926498413086
]
]
| true | null | null | -171.101883 | null | 1.92111 | 6.743657 | {"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 | 2024-08-16T15:37:07 | 210571922246405203017852777281904029040312301754011295334125881001138082635911719559588852691312565727811472634748680637295291404430270307871270646635009 | PO_2105719222464052030178527 | {"materials-project-id": "mp-126", "temperature": 2100, "hash": "3209829938723567883682128104627992266261517231725559418493446534811280053849958700494199933065908049152503028080749114784326135460689675105070357751722211", "id": "MD_3209829938723567883682128"} | MD_3209829938723567883682128 | null | [
"Pt_iter2_0_mp-126_elastic_B222_dist03_0_2100_7"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 2742044869946374751708347319773427939112896416074541509314649447669684211024641098367992109683621740526405935198939779026744302656140049734980985520762568 | CO_2742044869946374751708347 | 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 |
Pt33 | 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,
78
]
| [
"Pt"
]
| [
1
]
| 1 | 33 | [
[
7.953539848327637,
0,
0
],
[
0,
7.953539848327637,
0
],
[
0,
0,
7.953539848327637
]
]
| [
[
7.648218154907227,
7.692399978637695,
7.508920192718506
],
[
2.334023952484131,
2.465226888656616,
7.811651229858398
],
[
7.665509223937988,
2.4737250804901123,
2.299837112426758
],
[
2.4860339164733887,
7.614562034606934,
2.4356648921966553
],
[
3.9878621101379395,
0.09331300109624863,
0.08080899715423584
],
[
6.056478977203369,
1.9205759763717651,
0.19329699873924255
],
[
3.961894989013672,
1.9771699905395508,
1.9266760349273682
],
[
6.095887184143066,
0.06078299880027771,
1.9454699754714966
],
[
0.013291999697685242,
3.992849111557007,
0.12291800230741501
],
[
2.112734079360962,
6.047644138336182,
0.16186299920082092
],
[
0.1777539998292923,
6.105009078979492,
2.040302038192749
],
[
1.962327003479004,
3.9642488956451416,
2.084062099456787
],
[
4.162679195404053,
4.01437520980835,
7.883636951446533
],
[
5.8949408531188965,
6.015669822692871,
0.059060998260974884
],
[
4.114630222320557,
5.886623859405518,
2.0708060264587402
],
[
5.939026832580566,
3.9892239570617676,
1.9319490194320679
],
[
0.10754600167274475,
0.09278099983930588,
3.852864980697632
],
[
2.0334649085998535,
2.017333984375,
3.976433038711548
],
[
0.15931199491024017,
2.051953077316284,
6.134040832519531
],
[
2.0898818969726562,
0.12428600341081619,
5.988064765930176
],
[
4.065762042999268,
0.09167999774217606,
4.099857807159424
],
[
5.942427158355713,
2.1197400093078613,
4.135625839233398
],
[
4.010855197906494,
2.2015280723571777,
5.946867942810059
],
[
5.7863850593566895,
0.05060900002717972,
6.072710037231445
],
[
0.07680600136518478,
3.8267149925231934,
4.233917236328125
],
[
2.132162094116211,
5.670186996459961,
3.9798378944396973
],
[
0.0026140001136809587,
5.856100082397461,
5.849245071411133
],
[
2.162242889404297,
4.087206840515137,
6.077786922454834
],
[
4.1086320877075195,
4.046734809875488,
3.9984068870544434
],
[
5.853768825531006,
6.078496932983398,
3.9865689277648926
],
[
4.030128002166748,
6.056031227111816,
5.925836086273193
],
[
6.005989074707031,
4.070908069610596,
5.9925689697265625
],
[
0.981145977973938,
0.9687600135803223,
1.0681320428848267
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2555367372810568378763475934234427800074092383427224451077800840576056693099395080366265699183602734652455122484448469223125597162490626149432322744380367 | 1 | VASP | DFT-PBE | null | [
[
2.8737919330596924,
0.02548306994140148,
0.5879503488540649
],
[
-1.8328723907470703,
-2.898373603820801,
1.8984087705612183
],
[
1.7894527912139893,
-2.723600149154663,
-0.27959269285202026
],
[
-3.4187350273132324,
1.9353011846542358,
-2.5293922424316406
],
[
-0.4297465980052948,
-0.5022262930870056,
-0.24075300991535187
],
[
-0.25183165073394775,
1.0005649328231812,
-2.1220786571502686
],
[
0.28916940093040466,
0.36667853593826294,
1.494534969329834
],
[
-0.4583839178085327,
-0.865268349647522,
1.5419973134994507
],
[
0.03735307976603508,
1.2800840139389038,
-0.8871127367019653
],
[
-0.24462246894836426,
-0.18265965580940247,
-1.0164786577224731
],
[
-1.2271560430526733,
-0.8761184215545654,
0.049977779388427734
],
[
0.6341789960861206,
-0.08667296916246414,
-1.077722430229187
],
[
1.45978581905365,
2.2082254886627197,
0.8030607104301453
],
[
-0.26867493987083435,
-1.2316700220108032,
0.2521410882472992
],
[
1.045851469039917,
-1.6393914222717285,
-1.431891918182373
],
[
-2.358391523361206,
3.2323837280273438,
0.18911227583885193
],
[
-0.5667164921760559,
-0.10540567338466644,
1.4898107051849365
],
[
0.5953240394592285,
-0.0854283794760704,
0.15795566141605377
],
[
-0.6379238367080688,
-0.8679631352424622,
-0.02659134939312935
],
[
-0.5961434841156006,
-0.936637818813324,
0.09564197063446045
],
[
2.2040183544158936,
1.7189183235168457,
1.8646738529205322
],
[
-0.27085697650909424,
-1.5344586372375488,
0.24956321716308594
],
[
1.2096595764160156,
-1.497727870941162,
-0.6455742716789246
],
[
-0.9085606336593628,
1.1158243417739868,
-2.409062385559082
],
[
0.2648286521434784,
2.5914735794067383,
1.2157337665557861
],
[
-1.704146146774292,
1.1575206518173218,
1.819187045097351
],
[
0.9180634021759033,
0.3220386803150177,
-0.5173011422157288
],
[
-1.126597285270691,
2.4576215744018555,
-2.061190366744995
],
[
-0.10908080637454987,
-1.4557278156280518,
-0.5139414668083191
],
[
2.649099826812744,
0.13556458055973053,
-0.3812885880470276
],
[
-1.0658892393112183,
-0.11297883093357086,
1.1069672107696533
],
[
0.5512509346008301,
-0.1934453547000885,
0.6916373372077942
],
[
0.9547040462493896,
-1.7519874572753906,
0.6313432455062866
]
]
| null | [
[
67.49208068847656,
-1.3966120481491089,
5.430156230926514
],
[
-1.3966120481491089,
65.90860748291016,
1.7423880100250244
],
[
5.430156230926514,
1.7423880100250244,
65.36653137207031
]
]
| true | null | null | -189.779556 | null | 2.12674 | 4.672362 | {"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 | 2024-08-16T15:23:06 | 1168091211208474293696889777664151923154961603654420733861942346863865114489947622429142478384777358217653810217230696871387922764224211165630073323174208 | PO_1168091211208474293696889 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter0_T2100_0_mp-126_interstitials_FCC_interTd_12"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 6446065735746641763716996313013701150293045308478893664925528585387273075103034461966710771311387840699647495060436349937804564014115202464740550493817575 | CO_6446065735746641763716996 | 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 | [
[
6.327600002288818,
0,
0
],
[
0,
6.327600002288818,
0
],
[
1.8982800245285034,
0,
6.327600002288818
]
]
| [
[
4.010676860809326,
4.75699520111084,
0.18060100078582764
],
[
5.4266791343688965,
2.9890758991241455,
2.4793310165405273
],
[
0.8108010292053223,
1.9015769958496094,
0.470102995634079
],
[
2.0382020473480225,
3.3096508979797363,
3.424623966217041
],
[
4.81690788269043,
0.6057109832763672,
1.384574055671692
],
[
2.984407901763916,
0.7661020159721375,
3.2125918865203857
],
[
4.617945194244385,
0.2576009929180145,
5.536416053771973
],
[
3.127363920211792,
2.667449951171875,
0.9968249797821045
],
[
5.96518087387085,
5.126804828643799,
3.624429941177368
],
[
1.5181360244750977,
4.946208953857422,
1.6547499895095825
],
[
6.918860912322998,
0.9713559746742249,
2.941524028778076
],
[
2.3938610553741455,
4.867221832275391,
5.75662899017334
],
[
7.064458847045898,
2.878804922103882,
5.633917808532715
],
[
4.425224781036377,
2.7774429321289062,
4.627583026885986
],
[
3.715595006942749,
5.004327774047852,
3.423643112182617
],
[
7.2382612228393555,
0.46687400341033936,
5.273270130157471
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5739737403759757108489093564558498632289225800607136084367923864275774152630160230941099496479280057739856673604429125669705232756414771437136944220607083 | 1 | VASP | DFT-PBE | null | [
[
-0.058559250086545944,
2.744274616241455,
1.491392731666565
],
[
0.7323689460754395,
-0.26449885964393616,
-3.8922688961029053
],
[
0.4743048846721649,
-0.8307374715805054,
-0.12869927287101746
],
[
-2.151826858520508,
-3.351689577102661,
0.8681756258010864
],
[
-0.025099709630012512,
0.008810309693217278,
1.5099387168884277
],
[
-0.18839672207832336,
5.848159313201904,
0.36208274960517883
],
[
-2.220153331756592,
1.8580740690231323,
-0.03985429182648659
],
[
-0.4196245074272156,
-1.8953769207000732,
1.8395699262619019
],
[
5.547649383544922,
-0.2950359582901001,
1.4236986637115479
],
[
0.4878983497619629,
1.3343174457550049,
-0.3834463059902191
],
[
-1.0137377977371216,
1.7556811571121216,
-3.464890241622925
],
[
0.7182155251502991,
-0.8010267615318298,
-0.6273237466812134
],
[
-0.4580896496772766,
-0.4908207356929779,
-1.6207977533340454
],
[
-0.9734450578689575,
-0.8255897164344788,
3.4501140117645264
],
[
-1.5171912908554077,
-3.489147186279297,
-0.9755197167396545
],
[
1.065535068511963,
-1.3054956197738647,
0.18790383636951447
]
]
| null | [
[
47.44240188598633,
-4.10310697555542,
2.4432098865509033
],
[
-4.10310697555542,
57.40553283691406,
-5.988959789276123
],
[
2.443211078643799,
-5.988959789276123,
38.4937858581543
]
]
| true | null | null | -86.98555 | null | 3.037508 | 5.862386 | {"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 | 2024-08-16T14:16:21 | 5491933535952445846995875019829555482320821926948491650926013512515761841609333676467081815022852996586874904583691345328344298608529867832949717499776302 | PO_5491933535952445846995875 | {"temperature": 2100, "hash": "7739915350941659843248639333245034062553678119419037812618590010142873298007621264278931474080904665183623776712785564838396272461145262389936574553808757", "id": "MD_7739915350941659843248639"} | MD_7739915350941659843248639 | null | [
"Pt_iter2_3_C9BvrCuSR5pUZ9Ec1SBqSvCjV04O_elastic_B222_dist03_10_2100_4"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 5567588669610231647364850396983712749729461152322455441329317303412497997659338126492716030335255400823459056032174593763124605826258460924371332296753658 | CO_5567588669610231647364850 | 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 | [
[
5.520358085632324,
0,
0
],
[
-2.76017689704895,
4.7807722091674805,
0
],
[
-1.3317979574203491,
-2.3067409992218018,
9.522549629211426
]
]
| [
[
-1.410897970199585,
3.761573076248169,
1.2020879983901978
],
[
1.350545048713684,
-0.7324709892272949,
5.960867881774902
],
[
0.001972000114619732,
1.3410149812698364,
1.1311269998550415
],
[
-0.1634950041770935,
1.5126290321350098,
5.875433921813965
],
[
1.242184042930603,
3.7642199993133545,
1.3832499980926514
],
[
4.03904390335083,
-0.9415490031242371,
5.965839862823486
],
[
2.8078689575195312,
1.470134973526001,
1.1719889640808105
],
[
2.6648080348968506,
1.5352779626846313,
5.922297954559326
],
[
-0.0842130035161972,
3.0557119846343994,
3.596215009689331
],
[
2.706475019454956,
-1.5905389785766602,
8.244093894958496
],
[
1.460440993309021,
0.7136110067367554,
3.5081369876861572
],
[
1.2412960529327393,
0.8715130090713501,
8.366193771362305
],
[
-2.680138111114502,
3.009265899658203,
3.698472023010254
],
[
-0.010840999893844128,
-1.5347299575805664,
8.27648639678955
],
[
-1.3115299940109253,
0.6811270117759705,
3.5738070011138916
],
[
-1.5855040550231934,
0.8679909706115723,
8.304101943969727
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7880831936212544976516585300353556453305813062647334796868027058177922845782267757317040376594123544052482595227735693160298383707659627623513478680633842 | 1 | VASP | DFT-PBE | null | [
[
-0.2652641236782074,
0.47502315044403076,
-0.04634638875722885
],
[
-0.7691482305526733,
-0.8048203587532043,
-0.0019850600510835648
],
[
0.010856290347874165,
-0.03820265829563141,
-0.04879853129386902
],
[
0.3383602797985077,
-0.028950750827789307,
0.6567935347557068
],
[
1.0975743532180786,
0.08755461126565933,
-1.0268622636795044
],
[
0.3549947738647461,
0.6056625247001648,
-0.29215171933174133
],
[
-0.734743058681488,
-0.7195131778717041,
-0.1630934178829193
],
[
0.08454197645187378,
0.17806808650493622,
0.4469602108001709
],
[
1.4134632349014282,
0.24915055930614471,
0.04486308991909027
],
[
-0.18425637483596802,
0.345217764377594,
0.7230423092842102
],
[
-0.5212783813476562,
-0.2782437801361084,
0.07279293984174728
],
[
-0.17974819242954254,
-0.16151194274425507,
0.08817186951637268
],
[
-0.9827060103416443,
0.9891037344932556,
-0.811038076877594
],
[
-0.7172638177871704,
0.39028504490852356,
0.36046531796455383
],
[
-0.014491789974272251,
-0.8423656225204468,
-0.17038322985172272
],
[
1.0691068172454834,
-0.44648614525794983,
0.16752998530864716
]
]
| null | [
[
4.42816686630249,
0.37161099910736084,
-0.24034400284290314
],
[
0.37161099910736084,
3.711962938308716,
-0.7219420075416565
],
[
-0.24034400284290314,
-0.7219420075416565,
3.130086898803711
]
]
| true | null | null | -95.89341 | null | 0.868987 | 1.613016 | {"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 | 2024-08-16T15:15:31 | 3024660255321575117163307056914629655474889313847825732816450985361528136523239799707023813170590926560667710229033062755242090776793250687381782761856078 | PO_3024660255321575117163307 | {"temperature": 525, "hash": "12101497656975173098875184047855931446224718436092089661545130442223057798317910340368506192847432000730306899114793466510119978060564034489577350941692128", "id": "MD_1210149765697517309887518"} | MD_1210149765697517309887518 | null | [
"Pt_iter3_2_5COO2H3XeXwKrq0BOxP3lzWgNkUY_elastic_B222_dist03_10_525_1"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 10936897101197646881688994740105305159256306738247014672267288052887139210719076892910722662717427482417045525801229342384696271272760509393901876455462111 | CO_1093689710119764688168899 | 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,
7.953539848327637
]
]
| [
[
0.19167600572109222,
0.1991100013256073,
0.016147999092936516
],
[
0.17595599591732025,
0.21113699674606323,
4.020666122436523
],
[
0.06507900357246399,
4.035542964935303,
0.0612730011343956
],
[
0.09638399630784988,
3.9918830394744873,
3.996243953704834
],
[
4.055140972137451,
0.12173400074243546,
0.04870599880814552
],
[
4.024734020233154,
0.11466299742460251,
3.993690013885498
],
[
4.0310258865356445,
3.9763100147247314,
0.032517001032829285
],
[
4.036510944366455,
4.027294158935547,
4.057580947875977
],
[
0.1193849965929985,
2.04331111907959,
2.049243927001953
],
[
0.08898100256919861,
2.0191519260406494,
5.97510290145874
],
[
0.16527900099754333,
5.93582010269165,
2.0586659908294678
],
[
0.19904999434947968,
5.921884059906006,
5.9791579246521
],
[
4.041842937469482,
2.0195980072021484,
2.022252082824707
],
[
4.02906608581543,
2.031148910522461,
5.986752986907959
],
[
4.059872150421143,
5.935320854187012,
2.057292938232422
],
[
4.042075157165527,
5.937809944152832,
6.000696182250977
],
[
2.020906925201416,
0.15999700129032135,
2.016005039215088
],
[
2.034385919570923,
0.13222800195217133,
5.978847980499268
],
[
2.045743942260742,
3.9767560958862305,
2.032855987548828
],
[
2.0808680057525635,
4.068239212036133,
5.989880084991455
],
[
5.870244026184082,
0.21506699919700623,
2.0171639919281006
],
[
5.860503196716309,
0.1506109982728958,
6.024613857269287
],
[
5.940152168273926,
4.0355072021484375,
2.035291910171509
],
[
5.920989990234375,
4.038932800292969,
5.984598159790039
],
[
2.043386936187744,
2.021636962890625,
0.08555100113153458
],
[
2.052014112472534,
2.0436880588531494,
4.029853820800781
],
[
2.064177989959717,
5.974819183349609,
0.06672299653291702
],
[
2.0910511016845703,
5.916431903839111,
3.9764039516448975
],
[
5.949741840362549,
2.0799570083618164,
0.023824000731110573
],
[
5.927533149719238,
2.014554977416992,
4.02333402633667
],
[
5.937522888183594,
5.911862850189209,
0.018345000222325325
],
[
5.920967102050781,
5.916154861450195,
3.992203950881958
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8585748088152697755235977027935085907865353727532856986994978471024914363295642495088094636958059447755507209162532230557854272917898166799967940135387721 | 1 | VASP | DFT-PBE | null | [
[
9.194282531738281,
9.75957202911377,
0.5697857141494751
],
[
10.756233215332031,
8.241148948669434,
0.10624606162309647
],
[
9.590837478637695,
-1.7132033109664917,
-0.969196081161499
],
[
8.114291191101074,
-0.9961636066436768,
0.7434096932411194
],
[
-1.9930217266082764,
7.224376678466797,
-0.1318443864583969
],
[
-1.59375,
7.941709995269775,
0.8819583654403687
],
[
-1.0770831108093262,
-0.0736474022269249,
0.18046560883522034
],
[
-0.8613293766975403,
-1.1777770519256592,
-0.656195342540741
],
[
7.284109592437744,
2.096543073654175,
-0.5269083976745605
],
[
8.110150337219238,
2.5945866107940674,
0.820517361164093
],
[
9.404351234436035,
-9.851325035095215,
-0.9716446995735168
],
[
8.75775146484375,
-10.554250717163086,
-0.16836179792881012
],
[
-1.3383578062057495,
1.6416717767715454,
0.17921124398708344
],
[
-1.2973772287368774,
0.9474778175354004,
0.28210166096687317
],
[
-2.7139105796813965,
-7.648134708404541,
-1.2455015182495117
],
[
-2.8670949935913086,
-7.41447114944458,
0.2611147165298462
],
[
2.707977056503296,
6.823209762573242,
0.7135930061340332
],
[
2.8383724689483643,
7.170262813568115,
0.26248112320899963
],
[
0.9099135994911194,
-0.2530994117259979,
-0.14613978564739227
],
[
0.15759365260601044,
-1.5397342443466187,
0.4979389011859894
],
[
-8.369182586669922,
8.483247756958008,
-0.7314622402191162
],
[
-8.493669509887695,
9.739126205444336,
-0.6055184602737427
],
[
-7.815028667449951,
-1.5125805139541626,
0.04622631147503853
],
[
-6.2613677978515625,
-1.3068814277648926,
0.3349156975746155
],
[
0.9415704607963562,
1.6292725801467896,
-0.897863507270813
],
[
1.0685546398162842,
1.1861649751663208,
-0.05218473821878433
],
[
1.3047109842300415,
-8.080503463745117,
-0.5191103219985962
],
[
-0.17482924461364746,
-6.5875396728515625,
0.1419416218996048
],
[
-7.498875141143799,
0.38783249258995056,
0.25403478741645813
],
[
-8.526529312133789,
2.3383448123931885,
-0.38258567452430725
],
[
-10.506416320800781,
-9.578124046325684,
0.9672142863273621
],
[
-9.753201484680176,
-9.91776180267334,
0.7612650990486145
]
]
| null | [
[
288.0546569824219,
4.766509056091309,
-0.21804100275039673
],
[
4.766509056091309,
289.5176696777344,
0.8622090220451355
],
[
-0.21804100275039673,
0.8622090220451355,
233.48089599609375
]
]
| true | null | null | -154.240845 | null | 7.708917 | 14.249939 | {"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 | 2024-08-16T14:36:42 | 13245179671754531212803303236438459658414552104046979085047182644207666282352595952201371019859383625618859127809750295215372826599825266348699385719271685 | PO_1324517967175453121280330 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter0_T525_0_mp-126_elastic_B222_dist03_3_8"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 10962160922075818074368667270048340710782404625692343637151072898569311950984380936188074339680033403486124351745042278809709324614178831024153944685936885 | CO_1096216092207581807436866 | 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 | [
[
6.604987144470215,
0,
0
],
[
-1.8178859949111938,
6.0596208572387695,
0
],
[
0,
0,
6.326429843902588
]
]
| [
[
3.0184690952301025,
2.0349960327148438,
1.819877028465271
],
[
3.2269740104675293,
2.074275016784668,
4.651672840118408
],
[
1.6718430519104004,
4.507512092590332,
1.8224869966506958
],
[
1.8331660032272339,
4.2950849533081055,
4.504021167755127
],
[
-0.8374860286712646,
3.4705090522766113,
1.366091012954712
],
[
-0.9511539936065674,
3.4939229488372803,
4.9756388664245605
],
[
0.37218600511550903,
0.04808599874377251,
1.3385729789733887
],
[
6.551270008087158,
0.1735370010137558,
4.888212203979492
],
[
0.5802000164985657,
5.927701950073242,
6.186821937561035
],
[
0.18886899948120117,
5.953796863555908,
3.3326289653778076
],
[
1.020429015159607,
2.3224849700927734,
6.280892848968506
],
[
0.6015179753303528,
2.2700419425964355,
3.1834349632263184
],
[
4.867591857910156,
1.1947649717330933,
0.16562899947166443
],
[
4.9545440673828125,
0.7249580025672913,
2.9761950969696045
],
[
3.561202049255371,
4.445609092712402,
0.01634499989449978
],
[
4.061996936798096,
4.327761173248291,
3.102919101715088
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6276171112531559948941674051400578503806958654094542592236870095446064655758097048779853811495578623925308423595396668183657449321488467120961055873360189 | 1 | VASP | DFT-PBE | null | [
[
-0.5506547093391418,
0.7304543852806091,
-0.18666644394397736
],
[
0.4078621566295624,
-0.4584108889102936,
-0.4172220230102539
],
[
-0.08555532246828079,
-0.30580833554267883,
-0.6564523577690125
],
[
-1.0711599588394165,
0.26949542760849,
0.1108374074101448
],
[
-0.12593844532966614,
0.09065031260251999,
-0.0510575994849205
],
[
0.3018673360347748,
0.24039597809314728,
-0.22010862827301025
],
[
-0.6080779433250427,
0.7556813359260559,
0.7826821804046631
],
[
0.9207925796508789,
0.3274783790111542,
-0.22265709936618805
],
[
1.315864086151123,
0.018955599516630173,
-0.665951132774353
],
[
0.4271871745586395,
0.5454764366149902,
0.4315592050552368
],
[
0.8600603342056274,
-0.2257867008447647,
-0.07091297954320908
],
[
0.03040044941008091,
-0.3994399905204773,
0.17162412405014038
],
[
-0.5796530246734619,
-0.020208369940519333,
0.5819199681282043
],
[
-1.1350595951080322,
0.4560989737510681,
-0.39390507340431213
],
[
-0.12449465692043304,
-1.147264003753662,
0.9196827411651611
],
[
0.016564449295401573,
-0.8777719736099243,
-0.1130620688199997
]
]
| null | [
[
19.62273406982422,
-9.000873565673828,
-2.50992488861084
],
[
-9.000873565673828,
9.103111267089844,
0.2532620131969452
],
[
-2.50992488861084,
0.2532620131969452,
17.76296043395996
]
]
| true | null | null | -93.544174 | null | 0.903612 | 1.475646 | {"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 | 2024-08-16T14:44:39 | 8788202250719690709543260647680895711398497262768472447914758284435086177725809242965396948799975627357539325295645241377449084689883190735701527027218304 | PO_8788202250719690709543260 | {"temperature": 525, "hash": "12101497656975173098875184047855931446224718436092089661545130442223057798317910340368506192847432000730306899114793466510119978060564034489577350941692128", "id": "MD_1210149765697517309887518"} | MD_1210149765697517309887518 | null | [
"Pt_iter3_3_C9BvrCuSR5pUZ9Ec1SBqSvCjV04O_elastic_B222_dist03_7_525_3"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 9560209632600646100482437601020947184233778369377163208670231154811323868705376238993980827261231612299552775449590609540943135232368791053712271649112336 | CO_9560209632600646100482437 | 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 |
Pt33 | 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,
78
]
| [
"Pt"
]
| [
1
]
| 1 | 33 | [
[
7.920000076293945,
0,
0
],
[
0,
7.920000076293945,
0
],
[
0,
0,
7.920000076293945
]
]
| [
[
1.9991739988327026,
2.567473888397217,
0.0898440033197403
],
[
7.805967807769775,
2.0583369731903076,
1.9402650594711304
],
[
1.8304860591888428,
0.0897350013256073,
2.242603063583374
],
[
4.348840236663818,
7.738553047180176,
0.13278600573539734
],
[
5.750664234161377,
2.0319390296936035,
7.7836809158325195
],
[
3.75280499458313,
2.000844955444336,
1.953879952430725
],
[
5.836977005004883,
0.20590800046920776,
2.1368789672851562
],
[
7.856782913208008,
3.8309359550476074,
7.837695121765137
],
[
2.0247719287872314,
5.592716217041016,
0.07072100043296814
],
[
7.884636878967285,
5.802762031555176,
1.9668450355529785
],
[
1.7957249879837036,
3.9366838932037354,
2.1835360527038574
],
[
4.106186866760254,
4.002570152282715,
7.823915004730225
],
[
6.0498738288879395,
5.797068119049072,
0.008608999662101269
],
[
3.9012811183929443,
5.947444915771484,
1.8847700357437134
],
[
5.724559783935547,
3.7948200702667236,
2.0778439044952393
],
[
7.691944122314453,
7.8156938552856445,
4.005009174346924
],
[
1.7885500192642212,
2.0818428993225098,
4.04571008682251
],
[
7.8085808753967285,
1.878466010093689,
6.05665397644043
],
[
1.9240139722824097,
7.660715103149414,
5.431916236877441
],
[
4.112832069396973,
0.1369449943304062,
3.931226968765259
],
[
5.998513221740723,
2.064150094985962,
4.21083402633667
],
[
3.589867115020752,
1.8865439891815186,
5.956718921661377
],
[
5.939920902252197,
7.835707187652588,
5.939603805541992
],
[
7.774011135101318,
3.999624013900757,
4.08613395690918
],
[
1.945667028427124,
5.947326183319092,
3.628412961959839
],
[
0.02920600026845932,
5.903726100921631,
6.012460231781006
],
[
2.022007942199707,
4.194836139678955,
5.7030181884765625
],
[
4.08921480178833,
3.812221050262451,
4.055253982543945
],
[
5.774021148681641,
5.823084831237793,
3.809591054916382
],
[
3.988440990447998,
6.078378200531006,
5.953717231750488
],
[
5.8475022315979,
3.981574058532715,
5.9926838874816895
],
[
2.037451982498169,
0.19888800382614136,
7.656952857971191
],
[
7.449528217315674,
0.02247299998998642,
0.1102370023727417
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11994934247288691216181758218828839804983744328676872282328524105489168754044171711260417664722165448762457873669685402004884600674161257710348649224762849 | 1 | VASP | DFT-PBE | null | [
[
0.5076364874839783,
-0.33619025349617004,
-1.0279606580734253
],
[
0.11764384061098099,
-0.7612640857696533,
0.45735862851142883
],
[
-0.13619427382946014,
0.9627199172973633,
-0.21428179740905762
],
[
0.8316222429275513,
0.74686199426651,
-0.6947258114814758
],
[
0.14152413606643677,
-0.06653492897748947,
0.9229399561882019
],
[
0.29474127292633057,
-0.42645180225372314,
0.2897879481315613
],
[
1.25606107711792,
-0.06758180260658264,
0.29553648829460144
],
[
-2.1062469482421875,
1.670257806777954,
0.24417756497859955
],
[
-0.7897165417671204,
0.30685335397720337,
-0.07820209115743637
],
[
-1.2114142179489136,
0.9552319049835205,
-0.9034039378166199
],
[
1.0412185192108154,
-0.9109731912612915,
-0.03965657949447632
],
[
-0.9573981761932373,
0.41429463028907776,
0.45930200815200806
],
[
-0.43421420454978943,
-0.7678796648979187,
0.7217289209365845
],
[
0.18108807504177094,
-0.6429772973060608,
0.7172867655754089
],
[
1.4253071546554565,
0.39823779463768005,
-1.1380003690719604
],
[
0.06542523950338364,
0.21366870403289795,
-0.7768446803092957
],
[
-0.1834830790758133,
-0.4878149628639221,
-0.07824668288230896
],
[
1.873653769493103,
-0.11517778784036636,
-0.1354989856481552
],
[
-0.00019413999689277261,
0.8730830550193787,
-2.8765969276428223
],
[
-1.38480544090271,
-0.4439871609210968,
0.7084881663322449
],
[
-0.5898976922035217,
-1.1027854681015015,
-1.1335421800613403
],
[
1.0872162580490112,
-0.16962051391601562,
0.5429637432098389
],
[
-0.6421475410461426,
0.08257182687520981,
-0.9013171792030334
],
[
-0.05571477860212326,
0.02020958997309208,
-0.23490633070468903
],
[
0.6913911700248718,
-1.2772510051727295,
2.1120493412017822
],
[
-0.3156277537345886,
0.38348889350891113,
0.009623999707400799
],
[
0.1618262678384781,
-0.6668537855148315,
0.3713093400001526
],
[
-2.225698232650757,
0.6893755793571472,
-0.2617682218551636
],
[
0.7683219313621521,
0.9606425166130066,
0.6804850101470947
],
[
-0.449790358543396,
-0.830747663974762,
-0.26878347992897034
],
[
1.1221297979354858,
0.560019850730896,
-1.1463795900344849
],
[
-1.6779193878173828,
-0.05030997097492218,
2.823373317718506
],
[
1.5936024188995361,
-0.11314526945352554,
0.5536662340164185
]
]
| null | [
[
69.01542663574219,
-2.5331430435180664,
-0.04887399822473526
],
[
-2.5331430435180664,
65.51681518554688,
5.895672798156738
],
[
-0.04887399822473526,
5.895672798156738,
73.86204528808594
]
]
| true | null | null | -191.833618 | null | 1.406928 | 3.284719 | {"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 | 2024-08-16T15:06:31 | 845352305664477749489572849958075281423927627156702345249543800075711575342261096983189758806430380429850864949681020011884486940995999803207318696991634 | PO_8453523056644777494895728 | {"materials-project-id": "mp-126", "temperature": 525, "hash": "2096345489737508205541934178699042780547549270287393905333189394454713825888337501047188840763678879320402290436674410652384974635343169476430503158409500", "id": "MD_2096345489737508205541934"} | MD_2096345489737508205541934 | null | [
"Pt_iter2_0_mp-126_interstitials_FCC2_db100_525_6"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 3178982112561583280205258963080768829164044165021668304254548035420214748421704646444546551830214445817659810082322763264889335339104936911936579164509218 | CO_3178982112561583280205258 | 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 | [
[
7.93366003036499,
0,
0
],
[
0,
5.553562164306641,
0
],
[
0,
0,
7.93366003036499
]
]
| [
[
7.921341896057129,
0.8140779733657837,
0.029586000367999077
],
[
0.0038010000716894865,
0.922169029712677,
4.060295104980469
],
[
0.006996000185608864,
3.7449309825897217,
0.048969000577926636
],
[
7.8792901039123535,
3.6105539798736572,
4.064223766326904
],
[
3.9616858959198,
0.9382449984550476,
7.895905017852783
],
[
3.878359079360962,
0.928704023361206,
3.907615900039673
],
[
4.025434970855713,
3.64131498336792,
7.844833850860596
],
[
3.9935550689697266,
3.676687002182007,
3.9978859424591064
],
[
0.008817999623715878,
2.275001049041748,
2.025491952896118
],
[
0.01934099942445755,
2.2508270740509033,
6.075623035430908
],
[
0.01539899967610836,
5.014551162719727,
2.133615016937256
],
[
0.000813000020571053,
5.0774149894714355,
5.999673843383789
],
[
3.94124698638916,
2.296915054321289,
1.9270269870758057
],
[
3.973098039627075,
2.26963210105896,
5.934348106384277
],
[
3.9723238945007324,
5.00606107711792,
2.0022289752960205
],
[
3.9942970275878906,
5.1205267906188965,
5.888224124908447
],
[
1.9724769592285156,
0.8481540083885193,
1.7847570180892944
],
[
1.9841639995574951,
0.8551639914512634,
5.894969940185547
],
[
2.0213680267333984,
3.598855972290039,
1.874690055847168
],
[
2.0340540409088135,
3.6962480545043945,
5.850835800170898
],
[
5.919586181640625,
0.9001569747924805,
2.0579469203948975
],
[
5.9524149894714355,
0.9104070067405701,
5.9990458488464355
],
[
6.009937763214111,
3.765242099761963,
2.0875329971313477
],
[
6.036210060119629,
3.6774909496307373,
6.012310981750488
],
[
1.8966950178146362,
2.2078020572662354,
7.769766807556152
],
[
1.942352056503296,
2.254300117492676,
3.8798279762268066
],
[
2.071043014526367,
4.94631814956665,
7.870031833648682
],
[
1.9649380445480347,
5.080766201019287,
3.709836006164551
],
[
6.021203994750977,
2.444478988647461,
0.08258900046348572
],
[
5.8799309730529785,
2.2612431049346924,
4.077178001403809
],
[
5.858429908752441,
5.113284111022949,
0.139505997300148
],
[
5.910628795623779,
5.056396961212158,
4.012189865112305
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3113163088815062854370015258578171784442286370005475886660205842154777782830494369978986430897603940164445256701935240044854640711278346260256916035215537 | 1 | VASP | DFT-PBE | null | [
[
-1.264419674873352,
-0.551975667476654,
3.4954562187194824
],
[
-2.169090747833252,
-0.6542294025421143,
-0.6075616478919983
],
[
1.2153723239898682,
0.8802543878555298,
1.2050710916519165
],
[
1.4482643604278564,
0.5976511836051941,
0.8882966637611389
],
[
0.33060869574546814,
0.019820110872387886,
1.0278290510177612
],
[
2.12949800491333,
-0.3888534903526306,
0.13575777411460876
],
[
-2.2878007888793945,
0.024439319968223572,
0.8539053797721863
],
[
-3.1999409198760986,
-1.0821765661239624,
-1.3342888355255127
],
[
-0.830996572971344,
-0.8251404166221619,
-0.6014320254325867
],
[
0.5838484168052673,
1.193548321723938,
-1.2699285745620728
],
[
0.9857500195503235,
2.291649580001831,
-1.9662010669708252
],
[
1.024496078491211,
-1.005814552307129,
-1.4807617664337158
],
[
2.649600028991699,
0.30755501985549927,
1.0513337850570679
],
[
0.10667283087968826,
0.1887998729944229,
-1.3632525205612183
],
[
-0.5417041778564453,
0.8887467980384827,
-2.3736445903778076
],
[
0.5813448429107666,
-1.3049523830413818,
1.110291600227356
],
[
0.2724422514438629,
2.2541275024414062,
0.7681996822357178
],
[
0.3749350607395172,
-1.6276023387908936,
-3.1899561882019043
],
[
-1.9989078044891357,
-0.9299854040145874,
-0.9001967310905457
],
[
-1.3362094163894653,
0.42055290937423706,
-2.5622763633728027
],
[
1.143829584121704,
2.7335617542266846,
0.2244807928800583
],
[
0.7853111028671265,
-0.637719988822937,
3.0536584854125977
],
[
-2.1474897861480713,
-5.299896240234375,
0.31689631938934326
],
[
-2.8452351093292236,
1.5977669954299927,
-0.0382922887802124
],
[
2.2966246604919434,
3.52337384223938,
2.169717311859131
],
[
0.6267734169960022,
1.644020676612854,
-0.5058672428131104
],
[
-1.1066490411758423,
1.8066486120224,
-1.5739874839782715
],
[
-0.5298943519592285,
-2.0054686069488525,
5.538060665130615
],
[
-0.8655610084533691,
-6.087386608123779,
1.431174397468567
],
[
1.1512607336044312,
-0.38978567719459534,
-2.71237850189209
],
[
2.4430880546569824,
-0.0008832499734126031,
-3.274794340133667
],
[
0.9741623997688293,
2.4198455810546875,
2.48472261428833
]
]
| null | [
[
521.5307006835938,
1.2309600114822388,
1.187021017074585
],
[
1.2309600114822388,
516.7021484375,
0.05767099931836128
],
[
1.1870219707489014,
0.05767099931836128,
525.7350463867188
]
]
| true | null | null | -110.405464 | null | 2.961322 | 6.312981 | {"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 | 2024-08-16T14:48:17 | 13060085304668938495353272392582874061478618699923533702946209191090450167656098741602850756676330306462956385230914624822235277460729279361914670097464130 | PO_1306008530466893849535327 | {"materials-project-id": "mp-126", "temperature": 525, "hash": "2096345489737508205541934178699042780547549270287393905333189394454713825888337501047188840763678879320402290436674410652384974635343169476430503158409500", "id": "MD_2096345489737508205541934"} | MD_2096345489737508205541934 | null | [
"Pt_iter3_0_mp-126_elastic_B222_dist03_3_525_3"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 11457601128070757783454546093907640435040545958851808594654531761268778913611148409978044499957383671643234990803046422697018066477323049849203781605153936 | CO_1145760112807075778345454 | 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 |
Pt15 | Pt | A | [
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
]
| [
"Pt"
]
| [
1
]
| 1 | 15 | [
[
2.760179042816162,
-4.780770778656006,
0
],
[
2.760179042816162,
4.780770778656006,
0
],
[
0,
0,
9.52254867553711
]
]
| [
[
1.404858946800232,
0.860073983669281,
5.953125953674316
],
[
2.83447003364563,
3.2232279777526855,
1.2700680494308472
],
[
2.7264978885650635,
3.341775894165039,
6.023865222930908
],
[
2.8220629692077637,
-1.4890249967575073,
1.269184947013855
],
[
2.7906100749969482,
-1.5479170083999634,
5.946719169616699
],
[
4.2097249031066895,
0.8848400115966797,
1.2433639764785767
],
[
4.203588008880615,
0.8673229813575745,
6.037136077880859
],
[
1.367859959602356,
-0.7985420227050781,
3.656620979309082
],
[
1.3523839712142944,
-0.7270309925079346,
8.370939254760742
],
[
2.7914340496063232,
1.5340640544891357,
3.6660239696502686
],
[
2.7774910926818848,
1.6415280103683472,
8.433246612548828
],
[
2.8234970569610596,
-3.072942018508911,
3.5948309898376465
],
[
2.7939059734344482,
-3.155940055847168,
8.357272148132324
],
[
4.2133989334106445,
-0.753154993057251,
3.601861000061035
],
[
4.204541206359863,
-0.8033249974250793,
8.351188659667969
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1285759309777540066319691074735600929897483415322003530603354321517124062740640131422263917123027393415283972432135973113376911827319730563459582767642284 | 1 | VASP | DFT-PBE | null | [
[
0.5181752443313599,
0.21541422605514526,
0.44955992698669434
],
[
-0.21816590428352356,
0.23546768724918365,
-0.06270615011453629
],
[
0.6842664480209351,
-1.0607861280441284,
-0.22819259762763977
],
[
0.07353948056697845,
0.003651330014690757,
-0.4099934995174408
],
[
-0.3080465495586395,
0.4065150320529938,
0.3960604667663574
],
[
0.09290838986635208,
-0.228972926735878,
-0.048154961317777634
],
[
-0.8313969373703003,
0.47106674313545227,
-0.18809734284877777
],
[
0.2677498757839203,
0.10667181015014648,
-0.7531496286392212
],
[
0.9892226457595825,
-0.33625343441963196,
0.5789387822151184
],
[
0.11456380784511566,
0.5961400270462036,
-0.6929222345352173
],
[
0.26396533846855164,
-0.43008849024772644,
0.3222901523113251
],
[
-0.26851195096969604,
-0.7580475807189941,
-0.546850323677063
],
[
-0.2458353340625763,
0.3549755811691284,
0.673969030380249
],
[
-0.1430942565202713,
0.005839840043336153,
-0.45153093338012695
],
[
-0.9895294308662415,
0.4182959198951721,
0.9606772065162659
]
]
| null | [
[
-4.811647891998291,
-0.5285050272941589,
0.0365930013358593
],
[
-0.5285050272941589,
-4.867685794830322,
0.08079499751329422
],
[
0.0365930013358593,
0.08079499751329422,
-8.995610237121582
]
]
| true | null | null | -89.492393 | null | 0.788373 | 1.441194 | {"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 | 2024-08-16T15:11:30 | 385087822912797808320095540785477890523044302202737683847657710724041464932887810824027915084468686942956807734777860147963282421943692104758424003557282 | PO_3850878229127978083200955 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | null | [
"Pt_iter1_2_5COO2H3XeXwKrq0BOxP3lzWgNkUY_vacancies_Vac_0_6"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 6732917751037103213511940394315317000425114859595627296013717300748289460421545387465394009106696948575857802866915728440040333147280303850967640182514438 | CO_6732917751037103213511940 | 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,
2.171315908432007
],
[
0,
0,
7.237720966339111
]
]
| [
[
0.1261879950761795,
0.180417999625206,
0.1157969981431961
],
[
0.04800499975681305,
0.24856999516487122,
4.046244144439697
],
[
0.13324899971485138,
4.015605926513672,
7.323202133178711
],
[
0.042249999940395355,
3.9812569618225098,
4.060004234313965
],
[
3.9927210807800293,
0.18617400527000427,
0.09336700290441513
],
[
3.9952149391174316,
0.2202029973268509,
4.0020341873168945
],
[
4.0191168785095215,
4.0345778465271,
7.344210147857666
],
[
4.025084018707275,
4.050854206085205,
3.987579107284546
],
[
0.08786100149154663,
2.059951066970825,
2.082832098007202
],
[
0.0787699967622757,
2.088944911956787,
5.97606086730957
],
[
0.030445000156760216,
5.848154067993164,
2.0177791118621826
],
[
0.10052700340747833,
5.910944938659668,
5.94263219833374
],
[
4.065587997436523,
2.0002310276031494,
2.0786221027374268
],
[
4.02003288269043,
2.0107309818267822,
5.977103233337402
],
[
4.032096862792969,
5.855088233947754,
1.96663498878479
],
[
3.9875409603118896,
5.857175827026367,
6.004396915435791
],
[
1.9880050420761108,
0.2345390021800995,
2.0013930797576904
],
[
1.9989839792251587,
0.08640599995851517,
6.0865559577941895
],
[
2.076770067214966,
4.070353984832764,
2.0092999935150146
],
[
2.0427539348602295,
4.041584014892578,
5.992020130157471
],
[
6.048178195953369,
0.18259499967098236,
2.0433239936828613
],
[
5.932629108428955,
0.0869939997792244,
6.018917083740234
],
[
6.029541969299316,
4.066469192504883,
2.0285449028015137
],
[
5.942840099334717,
4.001054763793945,
5.9822587966918945
],
[
2.031440019607544,
2.0385019779205322,
7.292061805725098
],
[
1.9971319437026978,
2.007491111755371,
4.058009147644043
],
[
2.027164936065674,
5.903173923492432,
7.265830039978027
],
[
2.038177013397217,
5.870215892791748,
4.056649208068848
],
[
6.004700183868408,
2.0760979652404785,
7.348904132843018
],
[
5.986721038818359,
2.007296085357666,
4.0221428871154785
],
[
5.989352226257324,
5.912174224853516,
7.269505977630615
],
[
5.933957099914551,
5.847629070281982,
3.998228073120117
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 17172071627312789602853081927118211341375275026673363681936608593069491376199519226664161992420233834148805909861214394348692290850355080634930947672879 | 1 | VASP | DFT-PBE | null | [
[
22.81338119506836,
55.65229797363281,
28.721153259277344
],
[
12.892529487609863,
58.02987289428711,
7.119634628295898
],
[
21.614294052124023,
-1.4578205347061157,
21.624168395996094
],
[
11.742459297180176,
-1.659368872642517,
-1.1104410886764526
],
[
-2.563121795654297,
51.167789459228516,
20.508438110351562
],
[
-0.25391414761543274,
55.90169906616211,
4.543282985687256
],
[
-0.9286842942237854,
-4.92282247543335,
10.518217086791992
],
[
-0.8695910573005676,
-1.550668478012085,
-0.12880702316761017
],
[
11.33833122253418,
3.9447741508483887,
-0.3407357931137085
],
[
23.819766998291016,
-0.31904131174087524,
-25.55711555480957
],
[
11.948246955871582,
-58.812416076660156,
-4.556690216064453
],
[
25.79390525817871,
-53.76519775390625,
-32.88592529296875
],
[
-0.9964859485626221,
1.5329550504684448,
-0.02830122970044613
],
[
-0.21358723938465118,
4.068893909454346,
-10.231889724731445
],
[
0.3468584716320038,
-57.39532470703125,
-7.954319953918457
],
[
-0.5681233406066895,
-49.298065185546875,
-15.741837501525879
],
[
-0.21963082253932953,
54.421730041503906,
4.784314155578613
],
[
1.3390268087387085,
28.94686508178711,
14.774637222290039
],
[
0.15527856349945068,
-1.655263066291809,
1.5674132108688354
],
[
2.2982311248779297,
-4.217374801635742,
-11.778414726257324
],
[
-7.06958532333374,
52.912109375,
7.549533367156982
],
[
-23.54813003540039,
38.48664093017578,
6.02063512802124
],
[
-13.39185619354248,
-6.542858123779297,
1.2863770723342896
],
[
-23.25023651123047,
-1.7554378509521484,
-21.508872985839844
],
[
1.8883802890777588,
3.165555477142334,
10.45421028137207
],
[
1.4965908527374268,
1.5088340044021606,
-0.999364972114563
],
[
1.1758097410202026,
-27.492408752441406,
-15.599223136901855
],
[
2.249406576156616,
-54.68647003173828,
-4.7534027099609375
],
[
-26.217004776000977,
0.6162105798721313,
25.27291488647461
],
[
-13.891914367675781,
5.068070411682129,
-0.5982443690299988
],
[
-25.11937141418457,
-36.26888656616211,
-3.021285057067871
],
[
-13.811436653137207,
-53.62836837768555,
-7.950179576873779
]
]
| null | [
[
487.7818298339844,
3.673043966293335,
-15.469450950622559
],
[
3.673043966293335,
1038.7506103515625,
135.38658142089844
],
[
-15.469451904296875,
135.38658142089844,
534.7734375
]
]
| true | null | null | 35.888134 | null | 34.09966 | 68.099237 | {"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 | 2024-08-16T15:38:16 | 9267057853194313626970432379703544278567577874059223581226270904077347953372152244293346282424147643100419562032471665472471444323973098747849637944964307 | PO_9267057853194313626970432 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter0_T525_0_mp-126_elastic_B222_dist03_8_17"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 442737960733210359116239676643459948841048767755525205770920201102770286292410337704851414913178536406891892298086885872094549964891234005207663719561533 | CO_4427379607332103591162396 | 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
],
[
0,
0,
3.8179080486297607
]
]
| [
[
6.804513931274414,
0.0013849999522790313,
1.5044770240783691
],
[
0.001858999952673912,
6.803409099578857,
0.1365640014410019
],
[
6.802563190460205,
3.404616117477417,
1.506263017654419
],
[
6.8043317794799805,
3.403470993041992,
0.13765299320220947
],
[
3.4028100967407227,
6.803523063659668,
1.5046260356903076
],
[
3.4037399291992188,
0.0017130000051110983,
0.13603000342845917
],
[
3.403024911880493,
3.403188943862915,
1.505552053451538
],
[
3.4000720977783203,
3.400968074798584,
0.13743799924850464
],
[
1.6995010375976562,
1.7009329795837402,
0.13560999929904938
],
[
1.699808955192566,
1.6970700025558472,
2.5853230953216553
],
[
1.70060396194458,
5.102549076080322,
0.1363929957151413
],
[
1.7029269933700562,
5.104629039764404,
2.585278034210205
],
[
5.1043381690979,
1.6998480558395386,
0.1348630040884018
],
[
5.1044440269470215,
1.70060396194458,
2.58488392829895
],
[
5.104922771453857,
5.1023101806640625,
0.1358640044927597
],
[
5.10190486907959,
5.1065521240234375,
2.586474895477295
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6519030808313610195470728736712888334089211545959785475456593774694342641793929368545764407430845156208515801422163698509723077564968466202568868423235503 | 1 | VASP | DFT-PBE | null | [
[
-0.15453147888183594,
0.16027121245861053,
101.49827575683594
],
[
0.060718800872564316,
-0.19440126419067383,
-97.5430679321289
],
[
-0.10470441728830338,
0.05081529915332794,
101.27734375
],
[
0.14775948226451874,
-0.17963442206382751,
-97.32970428466797
],
[
-0.07587792724370956,
-0.1970241665840149,
101.23664093017578
],
[
-0.013547779992222786,
0.10334368050098419,
-97.30359649658203
],
[
0.21929802000522614,
0.131208598613739,
101.43353271484375
],
[
-0.1015787422657013,
-0.16288942098617554,
-97.49214172363281
],
[
0.0065954700112342834,
0.31847435235977173,
97.47098541259766
],
[
0.039199650287628174,
-0.21983392536640167,
-101.41735076904297
],
[
-0.07246530801057816,
-0.08850543200969696,
97.1812515258789
],
[
0.15916189551353455,
0.13812683522701263,
-101.11470794677734
],
[
0.016594359651207924,
0.0471634604036808,
97.5533447265625
],
[
-0.0002818400098476559,
0.08501659333705902,
-101.5006332397461
],
[
0.09112001210451126,
-0.277712345123291,
97.75481414794922
],
[
-0.21746309101581573,
0.28559011220932007,
-101.70501708984375
]
]
| null | [
[
208.78761291503906,
0.0000019999999949504854,
-0.1475369930267334
],
[
0.0000019999999949504854,
208.7891387939453,
-0.03400300070643425
],
[
-0.1475359946489334,
-0.03400300070643425,
1259.3145751953125
]
]
| true | null | null | 221.957108 | null | 99.426011 | 101.705651 | {"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 | 2024-08-16T15:00:39 | 979919179146281167292878335425694022900017377381777332324833473704711818511219365347838644818993221641457300254216894888398722147506820142962955435959552 | PO_9799191791462811672928783 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | null | [
"Pt_iter1_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_elastic_B222_dist03_5_5"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 2457147418414118873526320736847255971139046319573010027831685562841089498340642003137714357942364101362345053212942891096871432468491503596404325026166633 | CO_2457147418414118873526320 | 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 | [
[
2.7601799964904785,
-4.7807698249816895,
0
],
[
2.7601799964904785,
4.7807698249816895,
0
],
[
-2.856765031814575,
0,
9.522549629211426
]
]
| [
[
1.3817360401153564,
0.838250994682312,
1.1553469896316528
],
[
1.4375360012054443,
0.7626720070838928,
5.949770927429199
],
[
2.696943998336792,
3.2620890140533447,
1.2235569953918457
],
[
-0.011063000187277794,
-1.552183985710144,
5.976079940795898
],
[
2.776839017868042,
-1.623363971710205,
1.1709870100021362
],
[
2.8066670894622803,
-1.5427429676055908,
5.921498775482178
],
[
4.157949924468994,
0.8242220282554626,
1.1928470134735107
],
[
1.3119239807128906,
-4.0226149559021,
5.975595951080322
],
[
1.3274610042572021,
-0.8117579817771912,
3.5587170124053955
],
[
1.3358620405197144,
-0.9243329763412476,
8.336782455444336
],
[
2.7456281185150146,
1.5653990507125854,
3.597059965133667
],
[
0.05278100073337555,
-3.1516659259796143,
8.322511672973633
],
[
0.02847200073301792,
1.5511029958724976,
3.5307769775390625
],
[
0.0350399985909462,
1.574046015739441,
8.325958251953125
],
[
1.4241670370101929,
3.9525721073150635,
3.5547919273376465
],
[
-1.4264930486679077,
-0.7016919851303101,
8.388117790222168
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9635569573472184755206183471503493717969806360155548428831776706558168473314739052880601458066937841224874363216947743056108915080883931529981154533279844 | 1 | VASP | DFT-PBE | null | [
[
0.4462549388408661,
-0.3991107642650604,
0.3935807943344116
],
[
-1.1089794635772705,
0.6182167530059814,
0.13825583457946777
],
[
0.9483180046081543,
-0.5766053199768066,
-0.29587581753730774
],
[
0.3052135407924652,
-0.34367701411247253,
-0.07929328083992004
],
[
-0.755586564540863,
0.7061596512794495,
0.279452383518219
],
[
-0.5487557053565979,
-1.2533026933670044,
0.10009661316871643
],
[
-0.6552842855453491,
0.30999755859375,
-0.12388744205236435
],
[
1.2778908014297485,
0.9413235187530518,
-0.2792496979236603
],
[
0.9665968418121338,
-0.3745439052581787,
0.002859419910237193
],
[
0.567169725894928,
1.527056336402893,
-0.11550936102867126
],
[
0.4304656386375427,
-0.202379509806633,
-0.20672860741615295
],
[
-1.2694346904754639,
-0.5174232125282288,
-0.07841216772794724
],
[
-0.5001681447029114,
0.47605347633361816,
0.43925002217292786
],
[
0.6096368432044983,
0.06588836014270782,
-0.14877504110336304
],
[
-0.8831483721733093,
0.12448140978813171,
0.21307183802127838
],
[
0.16997379064559937,
-1.1021225452423096,
-0.23884744942188263
]
]
| null | [
[
3.1976749897003174,
0.307981014251709,
0.30840200185775757
],
[
0.307981014251709,
3.743330955505371,
0.07732199877500534
],
[
0.30840200185775757,
0.07732199877500534,
1.7364660501480103
]
]
| true | null | null | -96.060478 | null | 1.029186 | 1.633072 | {"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 | 2024-08-16T14:29:56 | 6245597424722048345187255784932290106824196135778015196191663396579124903464533407450720471371839881877661980408705709069408643635166990413843076430679575 | PO_6245597424722048345187255 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | null | [
"Pt_iter1_2_5COO2H3XeXwKrq0BOxP3lzWgNkUY_elastic_B222_dist03_11_0"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 6310855513803380051483284312510133498733300128422420874280050332894656590539892313794712147439494814623610636606830000674685366084875184747453002555986488 | CO_6310855513803380051483284 | 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 | [
[
7.93366003036499,
0,
0
],
[
0,
5.553562164306641,
0
],
[
0,
0,
7.93366003036499
]
]
| [
[
0,
0,
0
],
[
0,
0,
3.966830015182495
],
[
0,
3.966830015182495,
0
],
[
0,
3.966830015182495,
3.966830015182495
],
[
3.966830015182495,
0,
0
],
[
3.966830015182495,
0,
3.966830015182495
],
[
3.966830015182495,
3.966830015182495,
0
],
[
3.966830015182495,
3.966830015182495,
3.966830015182495
],
[
0,
1.9834150075912476,
1.9834150075912476
],
[
0,
1.9834150075912476,
5.950244903564453
],
[
0,
0.396683007478714,
1.9834150075912476
],
[
0,
0.396683007478714,
5.950244903564453
],
[
3.966830015182495,
1.9834150075912476,
1.9834150075912476
],
[
3.966830015182495,
1.9834150075912476,
5.950244903564453
],
[
3.966830015182495,
0.396683007478714,
1.9834150075912476
],
[
3.966830015182495,
0.396683007478714,
5.950244903564453
],
[
1.9834150075912476,
0,
1.9834150075912476
],
[
1.9834150075912476,
0,
5.950244903564453
],
[
1.9834150075912476,
3.966830015182495,
1.9834150075912476
],
[
1.9834150075912476,
3.966830015182495,
5.950244903564453
],
[
5.950244903564453,
0,
1.9834150075912476
],
[
5.950244903564453,
0,
5.950244903564453
],
[
5.950244903564453,
3.966830015182495,
1.9834150075912476
],
[
5.950244903564453,
3.966830015182495,
5.950244903564453
],
[
1.9834150075912476,
1.9834150075912476,
0
],
[
1.9834150075912476,
1.9834150075912476,
3.966830015182495
],
[
1.9834150075912476,
0.396683007478714,
0
],
[
1.9834150075912476,
0.396683007478714,
3.966830015182495
],
[
5.950244903564453,
1.9834150075912476,
0
],
[
5.950244903564453,
1.9834150075912476,
3.966830015182495
],
[
5.950244903564453,
0.396683007478714,
0
],
[
5.950244903564453,
0.396683007478714,
3.966830015182495
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 316261810865783884097013734924456502699019436912356898092691823185619692474077745462386844399179148464914073227183911737177713467257282066433205181637201 | 1 | VASP | DFT-PBE | null | [
[
0.000006750000011379598,
37.14598846435547,
0.000015949999578879215
],
[
0.0000014800000371906208,
37.1459846496582,
-0.00001596000038261991
],
[
0.00000580000005356851,
-64.92144775390625,
0.000012460000107239466
],
[
0.000002539999968576012,
-64.92144012451172,
-0.000010099999599333387
],
[
-0.0000067099999796482734,
37.14598083496094,
0.00001759999940986745
],
[
-0.000001610000026630587,
37.14597702026367,
-0.00001754000004439149
],
[
-0.000005769999916083179,
-64.92144775390625,
0.000013509999917005189
],
[
-0.000002550000090195681,
-64.92144012451172,
-0.000011099999937869143
],
[
0.000004819999958272092,
64.92158508300781,
0.000010429999747429974
],
[
0.0000030300000162242213,
64.92159271240234,
-0.000011070000255131163
],
[
0.000006369999937305693,
-37.14503479003906,
0.000014039999769011047
],
[
0.0000033399999210814713,
-37.145042419433594,
-0.000014369999917107634
],
[
-0.00000486999988424941,
64.92159271240234,
0.000010740000107034575
],
[
-0.000002900000026784255,
64.92160034179688,
-0.00001128999974753242
],
[
-0.000006320000011328375,
-37.14502716064453,
0.000014459999874816276
],
[
-0.00000341999998454412,
-37.14503479003906,
-0.000014930000361346174
],
[
-0.000032079999073175713,
37.14596939086914,
0.000011660000382107683
],
[
-0.00003370999911567196,
37.14598083496094,
-0.000011619999895629007
],
[
-0.00002981999932671897,
-64.92142486572266,
0.00001047000023390865
],
[
-0.00003110000034212135,
-64.92144012451172,
-0.000008209999577957205
],
[
0.000032050000299932435,
37.145973205566406,
0.000016899999536690302
],
[
0.000033680000342428684,
37.14598083496094,
-0.000016710000636521727
],
[
0.000029990000257384963,
-64.92143249511719,
0.000013920000128564425
],
[
0.000030890001653460786,
-64.92144012451172,
-0.000011379999705241062
],
[
-0.000030369999876711518,
64.92159271240234,
0.0000122499995995895
],
[
-0.000030330000299727544,
64.92160034179688,
-0.00001300999974773731
],
[
-0.00003265999839641154,
-37.14503479003906,
0.00001841000084823463
],
[
-0.00003220000144210644,
-37.14503479003906,
-0.000018799999452312477
],
[
0.000030560000595869496,
64.92159271240234,
0.000010370000381954014
],
[
0.000030089999199844897,
64.92158508300781,
-0.000010970000403176527
],
[
0.0000327199995808769,
-37.14503479003906,
0.000015469999198103324
],
[
0.00003226999979233369,
-37.1450309753418,
-0.000015899999198154546
]
]
| null | [
[
883.0143432617188,
0,
0
],
[
0,
1819.7427978515625,
0
],
[
0,
0,
883.0143432617188
]
]
| true | null | null | 305.615753 | null | 51.033511 | 64.9216 | {"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 | 2024-08-16T14:31:23 | 11911464989351421777340545137828370855081360259120240149423296365957117551360097394883890198119685581165340565724412336332211959437765596457075028413323645 | PO_1191146498935142177734054 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter1_0_mp-126_elastic_B222_dist03_3_2"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 979400566916214955087212079494030855368724690612573296034502529871867095154739108036699906552988470994189898954306417375257344102640215909523723430831964 | CO_9794005669162149550872120 | 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 | [
[
6.606207847595215,
0,
0
],
[
1.8182220458984375,
6.060741901397705,
0
],
[
0,
0,
6.327600002288818
]
]
| [
[
0.6430789828300476,
1.1076610088348389,
0.7133169770240784
],
[
6.6131591796875,
1.3473390340805054,
3.2040998935699463
],
[
1.4746819734573364,
4.491233825683594,
0.6552039980888367
],
[
7.9361162185668945,
4.937189102172852,
3.2093329429626465
],
[
6.189579963684082,
3.6087899208068848,
5.15909481048584
],
[
4.420816898345947,
2.6212830543518066,
3.8405489921569824
],
[
3.9159820079803467,
2.3432888984680176,
0.1699499934911728
],
[
2.5185470581054688,
2.194437026977539,
2.276669979095459
],
[
4.591846942901611,
6.016594886779785,
6.258718013763428
],
[
1.711624026298523,
2.2248010635375977,
4.765340805053711
],
[
3.4740989208221436,
4.604945182800293,
2.3475899696350098
],
[
3.1806418895721436,
4.543168067932129,
5.17385721206665
],
[
4.391325950622559,
0.2559950053691864,
1.8194949626922607
],
[
5.160610198974609,
5.760741233825684,
3.8283560276031494
],
[
6.122775077819824,
3.523715019226074,
1.7674570083618164
],
[
5.414204120635986,
0.11690700054168701,
5.431764125823975
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1024310154709827160973405029090788920438418609745006511271724510628578111997642041881818822999177971659658998336929254889895651335643170310531914714280379 | 1 | VASP | DFT-PBE | null | [
[
-0.6379926800727844,
0.4828537702560425,
-0.32935595512390137
],
[
-0.7002894878387451,
-0.049561258405447006,
-0.3393179774284363
],
[
1.3261528015136719,
-1.3833580017089844,
0.261706680059433
],
[
-3.0687382221221924,
-1.3588382005691528,
2.6299469470977783
],
[
1.0898929834365845,
1.1010169982910156,
1.9941978454589844
],
[
-0.5187420845031738,
-1.7387090921401978,
-0.27810588479042053
],
[
1.439597725868225,
0.6327800750732422,
-0.4004657566547394
],
[
-2.2418057918548584,
-0.9198334813117981,
-0.7826801538467407
],
[
1.6725366115570068,
1.797885537147522,
2.1628575325012207
],
[
1.5082566738128662,
-0.07747805863618851,
1.6546568870544434
],
[
3.968111753463745,
0.31304603815078735,
-2.7588870525360107
],
[
-2.2307310104370117,
-2.3416430950164795,
-2.1138830184936523
],
[
2.5005717277526855,
1.6522778272628784,
-2.8393502235412598
],
[
-0.9613736867904663,
0.38102102279663086,
1.9469259977340698
],
[
-2.545790195465088,
-1.160649061203003,
0.22073833644390106
],
[
-0.5996193289756775,
2.669135332107544,
-1.0288093090057373
]
]
| null | [
[
42.121986389160156,
8.533130645751953,
1.690068006515503
],
[
8.533130645751953,
21.257532119750977,
5.402647018432617
],
[
1.690068006515503,
5.402647018432617,
42.22664260864258
]
]
| true | null | null | -89.280617 | null | 2.665914 | 4.843074 | {"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 | 2024-08-16T15:03:42 | 5252553294499811288322587551211769953696670755557353611512827724426712158253897133174249471975564975372661125226121165246694151312994553111088434060907957 | PO_5252553294499811288322587 | {"temperature": 2100, "hash": "7739915350941659843248639333245034062553678119419037812618590010142873298007621264278931474080904665183623776712785564838396272461145262389936574553808757", "id": "MD_7739915350941659843248639"} | MD_7739915350941659843248639 | null | [
"Pt_iter2_3_C9BvrCuSR5pUZ9Ec1SBqSvCjV04O_elastic_B222_dist03_6_2100_3"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 957805973436479380887096209913932560388138278623811393542272505000731324725776288872991167872627318153942385778401077391356426230872542218651956723814953 | CO_9578059734364793808870962 | 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
]
]
| [
[
0.17182700335979462,
0.17507700622081757,
0.21800599992275238
],
[
0.11909300088882446,
0.16705100238323212,
4.060848236083984
],
[
0.11986800283193588,
4.067215919494629,
0.12937699258327484
],
[
0.0875290036201477,
3.969928026199341,
4.043768882751465
],
[
3.993433952331543,
0.0775889977812767,
0.12975500524044037
],
[
4.024436950683594,
0.1280129998922348,
4.074436187744141
],
[
4.049051761627197,
4.059389114379883,
0.0735199972987175
],
[
4.021821022033691,
4.014286041259766,
3.9544990062713623
],
[
0.0392489992082119,
2.007744073867798,
2.073012113571167
],
[
0.16402199864387512,
2.0538179874420166,
5.960245132446289
],
[
0.115665003657341,
5.963961124420166,
2.0448760986328125
],
[
0.1612820029258728,
5.951180934906006,
5.942999839782715
],
[
4.05722188949585,
2.0455710887908936,
2.0749599933624268
],
[
3.9857048988342285,
2.0423929691314697,
5.959619045257568
],
[
4.022408962249756,
5.992241859436035,
2.038572072982788
],
[
4.035984039306641,
5.90789794921875,
5.936576843261719
],
[
2.0742909908294678,
0.040957000106573105,
2.0223898887634277
],
[
2.0705199241638184,
0.09227800369262695,
5.9463791847229
],
[
2.0821828842163086,
4.0729899406433105,
2.0069921016693115
],
[
1.986976981163025,
4.025684833526611,
5.9657368659973145
],
[
5.938767910003662,
0.1027889996767044,
2.093302011489868
],
[
5.936747074127197,
0.17805400490760803,
5.969080924987793
],
[
5.9687819480896,
4.036399841308594,
2.047800064086914
],
[
5.987644195556641,
4.03826379776001,
5.9282989501953125
],
[
1.9995160102844238,
2.07807993888855,
0.06282199919223785
],
[
2.085392951965332,
2.0407140254974365,
4.03455114364624
],
[
2.025960922241211,
5.957388877868652,
0.15516799688339233
],
[
2.004014015197754,
5.958977222442627,
4.041883945465088
],
[
5.923160076141357,
2.0260400772094727,
0.11779599636793137
],
[
5.998607158660889,
2.023010015487671,
4.0200419425964355
],
[
5.923521995544434,
5.927523136138916,
0.17576399445533752
],
[
5.9745869636535645,
5.979801177978516,
4.020914077758789
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10067015810932528177803799114564798336142968663628093466325686425749135792049463737166664573529263245573422853555811876842336603222577233506280079399118749 | 1 | VASP | DFT-PBE | null | [
[
18.48853874206543,
19.208660125732422,
17.094552993774414
],
[
20.134065628051758,
17.185012817382812,
-2.4155867099761963
],
[
17.36433219909668,
-4.109973430633545,
19.769742965698242
],
[
10.0949125289917,
0.22056739032268524,
-3.233926296234131
],
[
-1.5467674732208252,
19.317466735839844,
16.456666946411133
],
[
-1.7458035945892334,
7.999033451080322,
-2.3633785247802734
],
[
-2.1925249099731445,
-3.584517240524292,
9.521566390991211
],
[
-0.5242102146148682,
-0.36244434118270874,
0.20388676226139069
],
[
11.272336959838867,
3.202033281326294,
0.04282385855913162
],
[
14.426102638244629,
2.1993415355682373,
-17.197059631347656
],
[
19.60775375366211,
-19.924123764038086,
3.904838800430298
],
[
18.70623016357422,
-18.800281524658203,
-19.680240631103516
],
[
-1.4194482564926147,
0.595888614654541,
-0.04073027893900871
],
[
-0.5199407935142517,
1.715305209159851,
-8.314570426940918
],
[
-0.6484352946281433,
-10.560945510864258,
3.329193115234375
],
[
-1.5034713745117188,
-16.402421951293945,
-18.68531036376953
],
[
0.8832741975784302,
12.000105857849121,
3.9621706008911133
],
[
2.1648850440979004,
18.96525001525879,
-17.793380737304688
],
[
0.1498471051454544,
-1.7134696245193481,
1.3444441556930542
],
[
3.671987533569336,
-0.3640695810317993,
-9.662007331848145
],
[
-20.048425674438477,
19.155750274658203,
1.5884528160095215
],
[
-20.45384407043457,
18.576202392578125,
-20.2825927734375
],
[
-9.11076545715332,
-1.722267508506775,
1.5239667892456055
],
[
-19.55727195739746,
-2.9816877841949463,
-17.70293426513672
],
[
3.913031816482544,
0.5185633301734924,
11.700947761535645
],
[
0.2614222764968872,
0.7528327107429504,
-1.3870855569839478
],
[
2.77983021736145,
-20.11405372619629,
16.08045768737793
],
[
2.157602071762085,
-9.276641845703125,
-2.309922695159912
],
[
-16.94331932067871,
4.519357204437256,
16.53730583190918
],
[
-11.721163749694824,
2.509561538696289,
0.40879026055336
],
[
-19.73211097717285,
-18.9453182220459,
18.412588119506836
],
[
-18.408525466918945,
-19.778522491455078,
-0.8140038847923279
]
]
| null | [
[
525.3518676757812,
-2.158669948577881,
0.5932469964027405
],
[
-2.158669948577881,
524.9117431640625,
-4.101262092590332
],
[
0.5932469964027405,
-4.101262092590332,
529.5029296875
]
]
| true | null | null | -84.822533 | null | 18.034848 | 34.275627 | {"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 | 2024-08-16T15:35:22 | 545452801108537998632611459198560140221528606286348508712714092725979123264074387958336577955905998202103199584206081380055307658370276302198673465588460 | PO_5454528011085379986326114 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter0_T2100_0_mp-126_elastic_B222_dist03_5_19"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 4058542327284752692142253154199137800383176495251529205057803018312956471312016200408908627844204696098749114804613969231761281483131487673799805287879559 | CO_4058542327284752692142253 | 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 | [
[
4.763216972351074,
0,
0
],
[
0,
6.804595947265625,
0
],
[
0,
0,
5.454154014587402
]
]
| [
[
0.038718998432159424,
0.00406799977645278,
1.360084056854248
],
[
0.04430900141596794,
6.80116081237793,
4.090478897094727
],
[
0.03269999846816063,
3.4095230102539062,
1.3667919635772705
],
[
0.037262000143527985,
3.406338930130005,
4.092897891998291
],
[
3.3573520183563232,
6.8015217781066895,
1.3616299629211426
],
[
3.3602359294891357,
0.005257999990135431,
4.087715148925781
],
[
3.3571579456329346,
3.4047799110412598,
1.3637820482254028
],
[
3.349091053009033,
3.398303985595703,
4.09296178817749
],
[
1.742900013923645,
1.6998649835586548,
5.4530348777771
],
[
1.7437889575958252,
1.6885490417480469,
2.7275478839874268
],
[
1.746554970741272,
5.100829124450684,
0.0025770000647753477
],
[
1.7527320384979248,
5.1068620681762695,
2.72611403465271
],
[
0.3041059970855713,
1.6970809698104858,
5.450235843658447
],
[
0.30445900559425354,
1.6994600296020508,
2.7265141010284424
],
[
0.3058120012283325,
5.100464820861816,
5.452573776245117
],
[
0.297529011964798,
5.112700939178467,
2.7324459552764893
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8086287677803854123866935078322073043426668331244737924410971510956685213705189571230440067492629887097299316294926718027251790095661109087036883423056509 | 1 | VASP | DFT-PBE | null | [
[
69.96749877929688,
-0.05352982133626938,
-0.15356840193271637
],
[
69.50725555419922,
-0.15620917081832886,
0.46022626757621765
],
[
71.17669677734375,
-0.44007939100265503,
0.20873692631721497
],
[
68.70610809326172,
-0.032172419130802155,
-0.4268365204334259
],
[
-84.68125915527344,
-0.4051946997642517,
0.04645998030900955
],
[
-84.26050567626953,
0.5219446420669556,
-0.05885956063866615
],
[
-85.86083221435547,
-0.3656572699546814,
-0.13622820377349854
],
[
-83.18782806396484,
-0.47266095876693726,
-0.0771215483546257
],
[
85.93862915039062,
0.2783350348472595,
0.22785258293151855
],
[
85.79073333740234,
-0.48419496417045593,
0.02001531980931759
],
[
85.49378204345703,
0.11781065911054611,
0.2225223034620285
],
[
82.50935363769531,
-0.36917564272880554,
-0.35263675451278687
],
[
-71.26687622070312,
0.7257398366928101,
0.16950367391109467
],
[
-71.16504669189453,
1.2363872528076172,
-0.051060400903224945
],
[
-70.59329986572266,
0.32945990562438965,
0.029134299606084824
],
[
-68.07624816894531,
-0.4308759570121765,
-0.12814317643642426
]
]
| null | [
[
1050.2352294921875,
0.3897480070590973,
0.6043810248374939
],
[
0.3897480070590973,
326.3365478515625,
0.0348300002515316
],
[
0.6043810248374939,
0.0348300002515316,
314.2599792480469
]
]
| true | null | null | 190.704636 | null | 77.388294 | 85.939382 | {"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 | 2024-08-16T15:31:40 | 10554862590191180805227150641325743666181168656143415809841865553665331163958138911175066222872864920224350658547275054130904832777235720562049459936878407 | PO_1055486259019118080522715 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | null | [
"Pt_iter1_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_elastic_B222_dist03_1_4"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 2762820848717860169098056341282891053136488467611120944515318023297393568686792451138482839773426405535922090990776475002514480878786767314863031531098582 | CO_2762820848717860169098056 | 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,
6.604987144470215,
0
],
[
0,
1.8178859949111938,
6.0596208572387695
]
]
| [
[
1.4364789724349976,
2.0672409534454346,
1.0554280281066895
],
[
1.448233962059021,
2.8362278938293457,
4.5106120109558105
],
[
1.6545130014419556,
4.6121931076049805,
0.07636500149965286
],
[
1.697432041168213,
6.160397052764893,
2.398883104324341
],
[
4.862551212310791,
1.9145629405975342,
1.128798007965088
],
[
4.857679843902588,
3.096605062484741,
4.519228935241699
],
[
4.589066028594971,
4.509811878204346,
0.05387499928474426
],
[
4.63543176651001,
5.87172794342041,
2.41786789894104
],
[
6.284018039703369,
6.473465919494629,
0.35937100648880005
],
[
6.156907081604004,
1.091441035270691,
3.5103259086608887
],
[
0.08738899976015091,
5.263861179351807,
4.465467929840088
],
[
0.008965999819338322,
3.8191161155700684,
2.244265079498291
],
[
3.2299840450286865,
0.11631300300359726,
0.3639810085296631
],
[
3.3683431148529053,
1.144078016281128,
3.7821431159973145
],
[
3.0725948810577393,
4.968483924865723,
4.578625202178955
],
[
3.221867084503174,
3.5602779388427734,
2.1044089794158936
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 13184462685578560277768657861721393352407162879164479765545311778137890395269945509967349324100709549649977731229023377073115715916506351143135139991562394 | 1 | VASP | DFT-PBE | null | [
[
-0.0028924699872732162,
-1.0926905870437622,
-0.8940714001655579
],
[
0.4550274610519409,
0.45774638652801514,
-0.2292426973581314
],
[
0.2611876130104065,
-0.6756921410560608,
0.5782728791236877
],
[
-0.09713718295097351,
-0.45502644777297974,
0.6289907097816467
],
[
0.8594048023223877,
0.40858903527259827,
-0.10098911821842194
],
[
0.2659686207771301,
0.8551079630851746,
0.21145719289779663
],
[
0.9656272530555725,
-0.8955411911010742,
-0.4724814295768738
],
[
-0.16157929599285126,
-0.2358439415693283,
0.3357412815093994
],
[
-0.09389468282461166,
0.5341224074363708,
-0.13579487800598145
],
[
0.2737041711807251,
0.3453349769115448,
-0.3866904377937317
],
[
0.013553840108215809,
-0.1367313265800476,
0.4377696216106415
],
[
0.2010004073381424,
0.15245215594768524,
0.32731619477272034
],
[
-0.9330735802650452,
0.9407463669776917,
-1.0354697704315186
],
[
-0.5813295245170593,
-0.4716520607471466,
-0.10292849689722061
],
[
-0.5324921607971191,
-0.2527770698070526,
-1.2561954259872437
],
[
-0.8932211399078369,
0.521837055683136,
2.094329357147217
]
]
| null | [
[
18.27360725402832,
0.06588300317525864,
0.34511399269104004
],
[
0.06588300317525864,
22.224090576171875,
11.548436164855957
],
[
0.34511399269104004,
11.548436164855957,
9.319300651550293
]
]
| true | null | null | -93.36441 | null | 0.981341 | 2.335888 | {"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 | 2024-08-16T15:28:57 | 3893238932212218971804128690403074339320759764008235466155940762470493940975025250416256693361654297963392796298931197009794622798180778317123654198260563 | PO_3893238932212218971804128 | {"temperature": 525, "hash": "12101497656975173098875184047855931446224718436092089661545130442223057798317910340368506192847432000730306899114793466510119978060564034489577350941692128", "id": "MD_1210149765697517309887518"} | MD_1210149765697517309887518 | null | [
"Pt_iter3_3_C9BvrCuSR5pUZ9Ec1SBqSvCjV04O_elastic_B222_dist03_8_525_1"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 9616716260637981266590017194482018912677565421617182824903336623182939748066781675288120821783612992289054524947528347528119006477588501226417148436112209 | CO_9616716260637981266590017 | 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 |
Pt33 | 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,
78
]
| [
"Pt"
]
| [
1
]
| 1 | 33 | [
[
7.953539848327637,
0,
0
],
[
0,
7.953539848327637,
0
],
[
0,
0,
7.953539848327637
]
]
| [
[
0.26423200964927673,
0.1626020073890686,
0.14034700393676758
],
[
2.0720059871673584,
2.0452029705047607,
7.644467830657959
],
[
7.674737930297852,
2.0010430812835693,
2.0913538932800293
],
[
2.1084818840026855,
7.629242897033691,
2.0712060928344727
],
[
3.869083881378174,
0.19788900017738342,
0.07938700169324875
],
[
6.00750207901001,
2.3133749961853027,
7.925862789154053
],
[
4.49367094039917,
1.940559983253479,
2.0018389225006104
],
[
6.084935188293457,
7.930069923400879,
1.9684710502624512
],
[
0.2439109981060028,
3.8570199012756348,
0.12928099930286407
],
[
2.0293970108032227,
6.095912933349609,
0.03970300033688545
],
[
0.07725899666547775,
6.000711917877197,
1.8281179666519165
],
[
2.102638006210327,
4.444345951080322,
1.9899519681930542
],
[
3.829930067062378,
3.9096128940582275,
0.2777499854564667
],
[
5.860482215881348,
5.940185070037842,
0.08445700258016586
],
[
4.145559787750244,
5.913364887237549,
2.229085922241211
],
[
6.114299774169922,
3.997138023376465,
2.0378990173339844
],
[
0.07084599882364273,
0.24630099534988403,
3.916527032852173
],
[
1.990190029144287,
2.0209150314331055,
4.384481906890869
],
[
0.03633499890565872,
1.9761860370635986,
6.216719150543213
],
[
2.087851047515869,
7.8970208168029785,
5.841381072998047
],
[
3.889106035232544,
0.18856799602508545,
3.8449389934539795
],
[
6.045382976531982,
2.1591830253601074,
4.146484851837158
],
[
4.001620769500732,
2.04777193069458,
6.007253170013428
],
[
6.045166969299316,
7.947980880737305,
6.060229778289795
],
[
0.12317299842834473,
3.9792819023132324,
3.856657028198242
],
[
1.7826709747314453,
5.918544769287109,
4.031219005584717
],
[
7.921505928039551,
6.007018089294434,
6.146947860717773
],
[
2.0716779232025146,
4.163527965545654,
6.012822151184082
],
[
3.8587329387664795,
3.785573959350586,
3.8158130645751953
],
[
6.110509872436523,
5.989738941192627,
4.017502784729004
],
[
4.067541122436523,
6.162619113922119,
5.903474807739258
],
[
5.904201984405518,
4.132676124572754,
6.026092052459717
],
[
2.101931095123291,
2.081084966659546,
2.037684917449951
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2624781812624467536877696270706071008403839928973360930759422149562537820617981354250608776849722473207954527147829477991389189998326237335782810190747280 | 1 | VASP | DFT-PBE | null | [
[
-1.2015349864959717,
-0.41705650091171265,
-0.103331558406353
],
[
0.4522174596786499,
-0.32173800468444824,
-1.7279937267303467
],
[
-0.9929875135421753,
-0.18572284281253815,
-1.0083870887756348
],
[
-0.031223999336361885,
-0.7641751170158386,
0.18439167737960815
],
[
1.3270106315612793,
-0.949904203414917,
0.011540000326931477
],
[
-0.03373727947473526,
-1.6546779870986938,
-1.383617639541626
],
[
0.7116135358810425,
0.0741669163107872,
0.12963709235191345
],
[
-0.2485387772321701,
-2.1411962509155273,
-0.07792311161756516
],
[
-0.6700940728187561,
1.223542332649231,
-0.14779822528362274
],
[
1.0433610677719116,
-0.5686824917793274,
-3.0743942260742188
],
[
-3.0092811584472656,
0.4452001750469208,
0.8240824937820435
],
[
-1.1711848974227905,
0.6733497381210327,
0.6641963720321655
],
[
1.5381211042404175,
0.7910293936729431,
-1.8192228078842163
],
[
0.24358898401260376,
0.33286163210868835,
-0.5220109820365906
],
[
1.3812028169631958,
1.361228585243225,
-0.5421475172042847
],
[
-0.8857836127281189,
2.7199456691741943,
0.011273420415818691
],
[
-0.2138383835554123,
-1.4627645015716553,
1.0259491205215454
],
[
-0.8916966319084167,
0.9352879524230957,
2.025392770767212
],
[
-2.276092767715454,
0.3550223708152771,
-2.6885499954223633
],
[
-0.8256015777587891,
-1.2022305727005005,
1.3448632955551147
],
[
1.5362294912338257,
-0.6164140105247498,
1.155104637145996
],
[
-0.12058213353157043,
-0.656202495098114,
1.668684720993042
],
[
2.6189727783203125,
0.1303827464580536,
-0.47432780265808105
],
[
-0.1867540329694748,
0.6145948767662048,
-0.002252700040116906
],
[
-0.41396135091781616,
-0.6688545942306519,
1.326857089996338
],
[
1.0476166009902954,
1.3945144414901733,
1.9295958280563354
],
[
-0.14777733385562897,
-0.003670919919386506,
-0.2966291606426239
],
[
0.08710552752017975,
0.8227525353431702,
-0.07726045697927475
],
[
0.757993221282959,
0.8138799667358398,
1.5454262495040894
],
[
0.34160706400871277,
0.16686521470546722,
0.4151543378829956
],
[
-0.043712880462408066,
-0.940212070941925,
0.12335138767957687
],
[
0.08726315945386887,
0.28150954842567444,
-0.4838784337043762
],
[
0.1903931349515915,
-0.5828247666358948,
0.044285811483860016
]
]
| null | [
[
61.08575439453125,
0.035558998584747314,
0.4218370020389557
],
[
0.035558998584747314,
61.16920852661133,
-2.1637461185455322
],
[
0.4218370020389557,
-2.1637461185455322,
61.96596908569336
]
]
| true | null | null | -191.710754 | null | 1.701104 | 3.540472 | {"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 | 2024-08-16T14:25:58 | 5274249717354995336585911329198068495097627192676868523119319259872249105869616231482261474864761353868571560484477025632778271639308939790839267428298917 | PO_5274249717354995336585911 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter0_T2100_0_mp-126_interstitials_FCC_interOh_18"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 8769190785722539539444923235123973578924843070555497856985534414224860809587078888628353256146046486107754667235972792194703728217243773082258436007988053 | CO_8769190785722539539444923 | 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 |
Pt31 | 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
]
| [
"Pt"
]
| [
1
]
| 1 | 31 | [
[
7.953539848327637,
0,
0
],
[
0,
7.953539848327637,
0
],
[
0,
0,
7.953539848327637
]
]
| [
[
0.18668000400066376,
7.922912120819092,
4.1476731300354
],
[
0.1344050019979477,
4.143826007843018,
0.03331800177693367
],
[
0.011717000044882298,
4.092236042022705,
4.031570911407471
],
[
4.00644588470459,
0.144896000623703,
0.20817799866199493
],
[
4.070402145385742,
0.05548299849033356,
4.044611930847168
],
[
4.1277289390563965,
4.021313190460205,
0.013957000337541103
],
[
4.0579328536987305,
3.881335973739624,
4.086956977844238
],
[
0.028380999341607094,
2.018026113510132,
2.036245107650757
],
[
7.937759876251221,
2.161515951156616,
5.961009979248047
],
[
0.13496899604797363,
6.103312969207764,
2.0212020874023438
],
[
0.026054000481963158,
5.966765880584717,
6.090320110321045
],
[
4.060585021972656,
1.944841980934143,
2.096909999847412
],
[
4.132555961608887,
2.1879799365997314,
6.082035064697266
],
[
4.253728866577148,
6.047789096832275,
2.097050905227661
],
[
3.8622190952301025,
6.14572286605835,
6.216558933258057
],
[
2.032059907913208,
0.15341199934482574,
2.08774995803833
],
[
2.111330986022949,
0.33325499296188354,
6.045215129852295
],
[
2.06699800491333,
4.121090888977051,
2.059360980987549
],
[
2.16589093208313,
4.0743818283081055,
5.9638261795043945
],
[
6.191291809082031,
7.853366851806641,
2.042109966278076
],
[
5.930628776550293,
0.17815899848937988,
5.983611106872559
],
[
6.057551860809326,
4.101474761962891,
2.0696299076080322
],
[
6.027419090270996,
4.03910493850708,
6.130773067474365
],
[
1.8378360271453857,
2.0067598819732666,
0.10402599722146988
],
[
2.0761559009552,
2.0926051139831543,
3.9834671020507812
],
[
2.070328950881958,
6.042201995849609,
0.06719399988651276
],
[
2.225058078765869,
6.0661091804504395,
4.024147987365723
],
[
6.1304240226745605,
1.8604949712753296,
0.25915899872779846
],
[
6.041121959686279,
2.1577610969543457,
4.125129222869873
],
[
6.121836185455322,
6.096786022186279,
0.10756199806928635
],
[
6.006702899932861,
6.160709857940674,
4.204981803894043
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4302701699740211604414329020185550086222574736103170579631504424163312787259691858540148031069394809082747896625356027068979481494905511700555996017395685 | 1 | VASP | DFT-PBE | null | [
[
-0.43105635046958923,
0.5985981822013855,
-0.04657043144106865
],
[
-0.327309250831604,
-0.8838598132133484,
0.49226418137550354
],
[
0.6000164151191711,
0.5142191648483276,
-0.10336271673440933
],
[
-0.11188939213752747,
-0.4489595592021942,
-0.9942865967750549
],
[
-0.15803438425064087,
0.6263172626495361,
0.13763749599456787
],
[
-0.5254250168800354,
0.16795408725738525,
1.6492170095443726
],
[
0.20349496603012085,
2.1402640342712402,
-1.0407332181930542
],
[
0.07873538136482239,
0.17905449867248535,
0.7996285557746887
],
[
0.8959441184997559,
-0.7603278160095215,
1.0571093559265137
],
[
0.7105324268341064,
-0.40626445412635803,
0.21440911293029785
],
[
0.5857313275337219,
1.0437047481536865,
-0.2587200999259949
],
[
0.4495960474014282,
1.1821277141571045,
-0.29755228757858276
],
[
-0.6555799841880798,
-1.5653280019760132,
0.8326281309127808
],
[
-1.5061771869659424,
-0.45378944277763367,
-0.29772305488586426
],
[
1.8753423690795898,
0.15040354430675507,
-0.9454322457313538
],
[
-0.2832653224468231,
-0.989891529083252,
-0.37680676579475403
],
[
-0.45063719153404236,
-0.9286394119262695,
0.28499606251716614
],
[
0.25944983959198,
-0.4882703423500061,
-0.2999493479728699
],
[
-1.1658986806869507,
-0.3531171977519989,
0.5172119140625
],
[
0.029604850336909294,
1.668991208076477,
0.6929205060005188
],
[
0.7769767642021179,
-0.42663949728012085,
1.447403907775879
],
[
0.22375063598155975,
-0.666577935218811,
-0.09562976658344269
],
[
0.20374920964241028,
0.8723477125167847,
-0.09435474872589111
],
[
0.5867425799369812,
0.5165489912033081,
-0.1277587115764618
],
[
-0.7061264514923096,
0.04650741070508957,
0.1594027578830719
],
[
-0.6707077622413635,
0.8475032448768616,
0.7809492945671082
],
[
-0.8518801331520081,
-0.37259551882743835,
0.01144007034599781
],
[
-0.13877667486667633,
0.6110926866531372,
-1.349387288093567
],
[
0.47418412566185,
-1.2276908159255981,
-1.4887973070144653
],
[
-0.17192776501178741,
0.08966846764087677,
-1.016039252281189
],
[
0.20049671828746796,
-1.2833555936813354,
-0.24414846301078796
]
]
| null | [
[
-1.773589015007019,
-1.0646439790725708,
-0.37525299191474915
],
[
-1.0646439790725708,
-2.1837449073791504,
1.9097360372543335
],
[
-0.37525299191474915,
1.9097360372543335,
-1.863381028175354
]
]
| true | null | null | -185.553009 | null | 1.248421 | 2.38857 | {"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 | 2024-08-16T15:19:29 | 6086848644346115895000203500811026589484308793902413718336429781969277079995357526879065532020051345063597510387788312139246529255196622695329128082651064 | PO_6086848644346115895000203 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter0_T525_0_mp-126_vacancies_Vac_0_33"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 3915321269431626302030969146373073293676745515009304983003387796365164478004145706871007561336071293952028652649096369663130580190315879258842245449888944 | CO_3915321269431626302030969 | 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 | [
[
2.7601799964904785,
-3.34653902053833,
0
],
[
2.7601799964904785,
3.34653902053833,
0
],
[
0,
0,
9.522549629211426
]
]
| [
[
1.3800899982452393,
0.796800971031189,
1.1903189420700073
],
[
1.3800899982452393,
0.796800971031189,
5.95159387588501
],
[
2.7601799964904785,
3.1871860027313232,
1.1903189420700073
],
[
2.7601799964904785,
3.1871860027313232,
5.95159387588501
],
[
2.760183095932007,
-1.5935879945755005,
1.1903189420700073
],
[
2.760183095932007,
-1.5935879945755005,
5.95159387588501
],
[
4.140270233154297,
0.796800971031189,
1.1903189420700073
],
[
4.140270233154297,
0.796800971031189,
5.95159387588501
],
[
1.3800899982452393,
-0.796800971031189,
3.570955991744995
],
[
1.3800899982452393,
-0.796800971031189,
8.332230567932129
],
[
2.760183095932007,
1.5935879945755005,
3.570955991744995
],
[
2.760183095932007,
1.5935879945755005,
8.332230567932129
],
[
2.7601799964904785,
-3.1871860027313232,
3.570955991744995
],
[
2.7601799964904785,
-3.1871860027313232,
8.332230567932129
],
[
4.140270233154297,
-0.796800971031189,
3.570955991744995
],
[
4.140270233154297,
-0.796800971031189,
8.332230567932129
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3421164539715755340987422598646110196342170293289359287983846960256268035723509249782479335893097106009021607932943401720159515876941824835945543239471580 | 1 | VASP | DFT-PBE | null | [
[
90.5667495727539,
1.579891562461853,
0.000002550000090195681
],
[
90.56674194335938,
1.5798882246017456,
-0.000002080000058413134
],
[
-0.00006518000009236857,
-88.00106811523438,
0.0000050499997996666934
],
[
-0.00006484999903477728,
-88.00105285644531,
-0.000004850000095757423
],
[
-0.0003069700032938272,
86.2328109741211,
0.0000024599999051133636
],
[
-0.0003068599908147007,
86.23280334472656,
-0.000002190000031987438
],
[
-90.56637573242188,
1.5802205801010132,
0.0000021099999685247894
],
[
-90.56636810302734,
1.5802170038223267,
-0.000002530000074330019
],
[
90.56672668457031,
-1.5798834562301636,
-0.0000019999999949504854
],
[
90.56674194335938,
-1.5798934698104858,
0.0000026699999580159783
],
[
-0.0003067800134886056,
-86.23278045654297,
-0.000003240000069126836
],
[
-0.0003067399957217276,
-86.23280334472656,
0.000003059999926335877
],
[
-0.00006510999810416251,
88.00104522705078,
-0.000003059999926335877
],
[
-0.00006504000339191407,
88.00106048583984,
0.0000027200001113669714
],
[
-90.56635284423828,
-1.580212116241455,
-0.0000028500001008069376
],
[
-90.56636810302734,
-1.5802218914031982,
0.0000022900001113157487
]
]
| null | [
[
1075.18359375,
9.999999974752427e-7,
0
],
[
9.999999974752427e-7,
740.4157104492188,
0
],
[
0,
0,
146.52981567382812
]
]
| true | null | null | 207.228836 | null | 88.848632 | 90.580529 | {"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 | 2024-08-16T14:51:06 | 12156502101806825451224497064324346697552547559191625635573811114796682610770145831674249822054502510882945938664951227131570410930159614267065758057966660 | PO_1215650210180682545122449 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | null | [
"Pt_iter1_2_5COO2H3XeXwKrq0BOxP3lzWgNkUY_elastic_B222_dist03_3_4"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 12929223818587193048678676897020215864453918036990670282447164247983632565798026819073851489295765427512032861509875989258960711153022012659416564570796295 | CO_1292922381858719304867867 | 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 | [
[
4.428501129150391,
0,
0
],
[
0,
6.326429843902588,
0
],
[
0,
0,
6.326429843902588
]
]
| [
[
1.6936759948730469,
1.584841012954712,
1.5790530443191528
],
[
1.6974339485168457,
1.5787709951400757,
4.744740009307861
],
[
1.6899219751358032,
4.750354766845703,
1.5840460062026978
],
[
1.6918050050735474,
4.748072147369385,
4.7465901374816895
],
[
0.2189899981021881,
1.5790510177612305,
1.5804840326309204
],
[
0.2215059995651245,
1.585479974746704,
4.742526054382324
],
[
0.2182610034942627,
4.746407985687256,
1.581508994102478
],
[
0.2135699987411499,
4.741654872894287,
4.7466840744018555
],
[
0.09556599706411362,
6.325695037841797,
6.325570106506348
],
[
0.09616299718618393,
6.317261219024658,
3.1636970043182373
],
[
0.0980750024318695,
3.1613190174102783,
0.0020600000862032175
],
[
0.10115399956703186,
3.1654460430145264,
3.1622040271759033
],
[
3.0524160861968994,
6.323244094848633,
6.323421955108643
],
[
3.0527501106262207,
6.325446128845215,
3.1627700328826904
],
[
3.053853988647461,
3.1609809398651123,
6.325146198272705
],
[
3.0494349002838135,
3.170275926589966,
3.167367935180664
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9468072205571103497000293412023531056377695914800164956699129417527944582427064630250815190944369152800622000743668149588422241072615742378825022892594351 | 1 | VASP | DFT-PBE | null | [
[
78.00932312011719,
0.24279634654521942,
0.0029971899930387735
],
[
77.62701416015625,
-0.34053146839141846,
0.08240967988967896
],
[
78.61187744140625,
0.09548825025558472,
0.03450917825102806
],
[
77.39298248291016,
0.27052807807922363,
0.022525640204548836
],
[
-70.53488159179688,
-0.386465847492218,
0.48133713006973267
],
[
-70.18669128417969,
-0.06614220142364502,
-0.21049945056438446
],
[
-70.98706817626953,
-0.42360106110572815,
-0.4073065519332886
],
[
-70.01542663574219,
-0.32525119185447693,
0.152541384100914
],
[
70.99920654296875,
0.33993685245513916,
-0.09117928892374039
],
[
70.93582916259766,
0.36250561475753784,
0.23562274873256683
],
[
70.85462188720703,
0.08442219346761703,
0.20080959796905518
],
[
69.68976593017578,
-0.4491060674190521,
-0.4429905414581299
],
[
-78.51790618896484,
-0.08872908353805542,
-0.049991708248853683
],
[
-78.46328735351562,
0.4994147717952728,
-0.05658511072397232
],
[
-78.40190124511719,
0.05209038034081459,
-0.11673633009195328
],
[
-77.01787567138672,
0.13254855573177338,
0.16251854598522186
]
]
| null | [
[
1012.2544555664062,
-0.21672600507736206,
0.41900700330734253
],
[
-0.21672600507736206,
279.8485107421875,
0.0009679999784566462
],
[
0.41900700330734253,
0.0009679999784566462,
279.8564147949219
]
]
| true | null | null | 161.046707 | null | 74.266326 | 78.611943 | {"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 | 2024-08-16T15:13:52 | 1293724882168838336960113867310851645318197057580065999414512602133700677449289291439533108931911795563012308126805379214871326235598759920739960357026468 | PO_1293724882168838336960113 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | null | [
"Pt_iter1_3_C9BvrCuSR5pUZ9Ec1SBqSvCjV04O_elastic_B222_dist03_1_5"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 12848970432519291102952332883643156540156218681553917323825891541280430459343898282401925885380994361793792242667362818315643517546830146285883472021909863 | CO_1284897043251929110295233 | 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 | [
[
7.93366003036499,
2.3800981044769287,
0
],
[
0,
7.93366003036499,
0
],
[
0,
0,
7.93366003036499
]
]
| [
[
0.08815199881792068,
0.041053999215364456,
7.913811206817627
],
[
0.12008599936962128,
7.926093101501465,
3.9669079780578613
],
[
0.05184800177812576,
4.030707836151123,
0.02192400023341179
],
[
0.08345399796962738,
4.008234977722168,
3.985330104827881
],
[
3.980588912963867,
7.915963172912598,
7.923870086669922
],
[
3.997023105621338,
7.9663190841674805,
3.9505560398101807
],
[
3.9810099601745605,
3.982649087905884,
0.004040999803692102
],
[
3.926793098449707,
3.9433000087738037,
3.9836130142211914
],
[
0.0576540008187294,
1.9912970066070557,
1.9786419868469238
],
[
0.06342499703168869,
1.9187419414520264,
5.9550909996032715
],
[
0.0746999979019165,
5.948808193206787,
2.001862049102783
],
[
0.11601299792528152,
5.985820770263672,
5.946796894073486
],
[
3.9865291118621826,
1.9576619863510132,
1.9597829580307007
],
[
3.9887568950653076,
1.9715269804000854,
5.949556827545166
],
[
3.996783971786499,
5.930720806121826,
1.976307988166809
],
[
3.9417641162872314,
6.008843898773193,
5.985513210296631
],
[
1.990813970565796,
7.914066791534424,
1.9108259677886963
],
[
1.98409903049469,
7.885861873626709,
5.986545085906982
],
[
1.940809965133667,
3.9440670013427734,
1.9921460151672363
],
[
2.0259640216827393,
3.9181621074676514,
5.983567237854004
],
[
5.830838203430176,
7.904323101043701,
1.9922640323638916
],
[
5.853963851928711,
7.948846817016602,
5.949448108673096
],
[
5.86564302444458,
3.917171001434326,
1.9812270402908325
],
[
5.8394551277160645,
3.988224983215332,
5.921121120452881
],
[
1.9263609647750854,
2.0236809253692627,
7.911571025848389
],
[
1.9998719692230225,
2.0090439319610596,
3.9245219230651855
],
[
2.0025599002838135,
5.961618900299072,
0.015064000152051449
],
[
1.9987080097198486,
5.963266849517822,
3.961421012878418
],
[
5.877862930297852,
1.9747029542922974,
0.016242999583482742
],
[
5.859955787658691,
1.9820090532302856,
3.9810259342193604
],
[
5.870757102966309,
5.92619514465332,
0.015169000253081322
],
[
5.881673812866211,
5.950553894042969,
3.959135055541992
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3854841151055294335361227541146050020929339754144921053182637344214486253591131575825956736149596262807074934147796364827500750577349551608347410162160648 | 1 | VASP | DFT-PBE | null | [
[
6.465280532836914,
0.8931406736373901,
0.13923394680023193
],
[
5.617073059082031,
1.0633430480957031,
-0.23165559768676758
],
[
7.556063175201416,
1.4410054683685303,
-0.35199078917503357
],
[
7.223740100860596,
1.0382261276245117,
0.37924936413764954
],
[
-0.763634979724884,
0.4373147487640381,
0.14877086877822876
],
[
-1.3305796384811401,
-0.39666786789894104,
0.09540122747421265
],
[
-0.8098778128623962,
-0.3838425576686859,
0.042852070182561874
],
[
-0.21395882964134216,
0.44428521394729614,
-0.229053795337677
],
[
7.375141620635986,
1.3469481468200684,
0.18615199625492096
],
[
7.333981513977051,
1.5145350694656372,
-0.24547986686229706
],
[
5.935448169708252,
1.32809317111969,
-0.04081353917717934
],
[
5.25038480758667,
0.5189828276634216,
0.0703122690320015
],
[
-1.1008013486862183,
0.2392149120569229,
-0.11726491898298264
],
[
-1.0514060258865356,
-0.04942367970943451,
0.2544383108615875
],
[
-1.073447823524475,
-0.1705574244260788,
0.34032493829727173
],
[
-0.23489007353782654,
-0.68169105052948,
-0.5794501304626465
],
[
0.625274121761322,
0.360848069190979,
0.6056936979293823
],
[
0.906406581401825,
0.9465339183807373,
-0.4971563220024109
],
[
1.138810396194458,
0.33275288343429565,
-0.20697395503520966
],
[
0.002741270000115037,
0.507286787033081,
-0.2443487048149109
],
[
-5.355228424072266,
-0.8726151585578918,
-0.09915313124656677
],
[
-5.035754680633545,
-1.073803424835205,
0.06508049368858337
],
[
-7.384681701660156,
-1.3144159317016602,
0.2455715388059616
],
[
-7.1407389640808105,
-0.8651586771011353,
-0.055341459810733795
],
[
1.2729276418685913,
-0.19748049974441528,
0.25154298543930054
],
[
0.3074515759944916,
-0.5668908357620239,
0.36167386174201965
],
[
0.3487872779369354,
-0.5000491142272949,
0.11934438347816467
],
[
0.8714958429336548,
-0.13712464272975922,
-0.06503494083881378
],
[
-6.745596885681152,
-1.3355013132095337,
-0.06180984899401665
],
[
-5.338951587677002,
-0.7945379018783569,
-0.09556069225072861
],
[
-7.2406110763549805,
-1.5368565320968628,
-0.2580881714820862
],
[
-7.411101341247559,
-1.5359441041946411,
0.0734526515007019
]
]
| null | [
[
154.61911010742188,
22.34964370727539,
0.22768999636173248
],
[
22.34964370727539,
19.18593406677246,
-0.04698999971151352
],
[
0.22768999636173248,
-0.04698999971151352,
13.068761825561523
]
]
| true | null | null | -181.487518 | null | 3.806482 | 7.700291 | {"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 | 2024-08-16T15:25:49 | 8811752876644192782287335403005670071856447336967264856814128186035153208215463424590599236192656117661517210098144856894299206235138662941554066087811502 | PO_8811752876644192782287335 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter1_0_mp-126_elastic_B222_dist03_6_4"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 5031077880926477890144192760726990174313875933996754828321737927840483667057220168540585200615371054940572602626925082730577428969709903419000650784911385 | CO_5031077880926477890144192 | 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
]
]
| [
[
6.3575921058654785,
0.45540300011634827,
1.8775689601898193
],
[
7.269618988037109,
0.3552379906177521,
4.663997173309326
],
[
7.182291030883789,
3.2051808834075928,
1.640028953552246
],
[
7.679060935974121,
3.0583410263061523,
4.441620826721191
],
[
3.178992986679077,
6.501276016235352,
0.22780899703502655
],
[
3.9978959560394287,
6.354773998260498,
2.919985055923462
],
[
2.7378718852996826,
3.8582570552825928,
0.34606000781059265
],
[
3.3463010787963867,
3.624505043029785,
3.1713929176330566
],
[
2.841093063354492,
1.4871400594711304,
5.158094882965088
],
[
2.018174886703491,
1.2053760290145874,
2.420222043991089
],
[
2.284658908843994,
5.286937236785889,
5.009986877441406
],
[
1.622836947441101,
5.466029167175293,
2.397351026535034
],
[
4.434654235839844,
1.9848870038986206,
1.1758719682693481
],
[
5.172457218170166,
1.8544310331344604,
3.8024051189422607
],
[
5.201903820037842,
4.841670036315918,
0.7980030179023743
],
[
5.993051052093506,
4.897324085235596,
3.5828330516815186
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7746757920927687356621769117943325506007097480061979745462229101808908854449435807461789804137064434708595123350298043862030903172573045598599868748078106 | 1 | VASP | DFT-PBE | null | [
[
0.843393087387085,
-0.9999037981033325,
-0.10507792979478836
],
[
-0.3862708508968353,
0.11063376814126968,
-0.46492111682891846
],
[
-0.6092650890350342,
-0.2386372834444046,
0.5787150263786316
],
[
-0.22137457132339478,
-0.4211491048336029,
-0.40286967158317566
],
[
-0.545296311378479,
0.3513517677783966,
-0.11209215968847275
],
[
0.17721687257289886,
0.3671586215496063,
0.2299032360315323
],
[
-0.13044524192810059,
-0.8877924084663391,
-0.18081879615783691
],
[
0.4018847644329071,
-0.38141393661499023,
-0.7047988772392273
],
[
0.7972478270530701,
-0.41476327180862427,
0.25634464621543884
],
[
0.5433623790740967,
1.64349365234375,
0.12733781337738037
],
[
1.0320278406143188,
0.8118313550949097,
0.3981829583644867
],
[
-1.5301363468170166,
-0.6099495887756348,
-0.8512411713600159
],
[
-0.5821881890296936,
0.9224372506141663,
-0.4658261239528656
],
[
0.6011921763420105,
0.6687846183776855,
0.7256290316581726
],
[
-0.47224491834640503,
-0.20946632325649261,
1.1790103912353516
],
[
0.08082517981529236,
-0.7124958038330078,
-0.2074049711227417
]
]
| null | [
[
17.8252010345459,
-6.830361843109131,
2.7878310680389404
],
[
-6.830361843109131,
11.219891548156738,
-4.283782958984375
],
[
2.7878310680389404,
-4.283782958984375,
-4.488711833953857
]
]
| true | null | null | -94.615074 | null | 1.039612 | 1.854176 | {"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 | 2024-08-16T15:20:15 | 8675274288510788513251772961135496283117546126427977478381592696975588974254042201504530046127089028678153889116033200501059395637206210755245454950707969 | PO_8675274288510788513251772 | {"temperature": 525, "hash": "12101497656975173098875184047855931446224718436092089661545130442223057798317910340368506192847432000730306899114793466510119978060564034489577350941692128", "id": "MD_1210149765697517309887518"} | MD_1210149765697517309887518 | null | [
"Pt_iter3_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_elastic_B222_dist03_10_525_10"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 10267282971815271245083976751190191831469772855110810398888735122459082790515909636746447228641601533510771885338908118569786118505717677647542966322328539 | CO_1026728297181527124508397 | 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 | [
[
5.567478179931641,
0,
0
],
[
0,
7.953539848327637,
0
],
[
0,
0,
7.953539848327637
]
]
| [
[
5.046379089355469,
0.06597200036048889,
7.862948894500732
],
[
5.0616888999938965,
0.06217600032687187,
3.9049179553985596
],
[
5.069884777069092,
4.142664909362793,
7.906877040863037
],
[
5.202078819274902,
3.9736440181732178,
3.9689600467681885
],
[
2.1952009201049805,
0.10078299790620804,
7.883716106414795
],
[
2.3957860469818115,
0.006337999831885099,
3.9238948822021484
],
[
2.3212649822235107,
4.020569801330566,
7.941147804260254
],
[
2.3531999588012695,
3.994680881500244,
4.032166004180908
],
[
5.133109092712402,
1.8698140382766724,
2.0924971103668213
],
[
5.0471577644348145,
1.9363210201263428,
5.912105083465576
],
[
4.980460166931152,
5.947115898132324,
2.009263038635254
],
[
5.048272132873535,
6.029849052429199,
5.926476955413818
],
[
2.2046380043029785,
1.9557280540466309,
1.948140025138855
],
[
2.249377965927124,
2.0067338943481445,
6.086660861968994
],
[
2.487154006958008,
5.851117134094238,
2.0617640018463135
],
[
2.284264087677002,
5.844936847686768,
6.025069236755371
],
[
3.597698926925659,
0.038589999079704285,
1.8753410577774048
],
[
3.5753729343414307,
7.874450206756592,
5.910952091217041
],
[
3.743738889694214,
3.8286430835723877,
2.0269598960876465
],
[
3.7544679641723633,
3.8551759719848633,
6.003864765167236
],
[
0.8539950251579285,
7.809788227081299,
1.9191410541534424
],
[
0.9363549947738647,
7.9419989585876465,
5.875661849975586
],
[
0.8702800273895264,
3.986370086669922,
2.022258996963501
],
[
0.8013610243797302,
3.9493539333343506,
5.988006114959717
],
[
3.729825973510742,
2.057629108428955,
0.12080000340938568
],
[
3.672163963317871,
2.0633630752563477,
3.989042043685913
],
[
3.585655927658081,
6.084942817687988,
7.913620948791504
],
[
3.648045063018799,
5.921282768249512,
4.097583770751953
],
[
0.8038439750671387,
2.1192209720611572,
0.0016969999996945262
],
[
1.0217100381851196,
1.9937779903411865,
3.991389036178589
],
[
0.8780750036239624,
5.963127136230469,
0.05684800073504448
],
[
0.8899719715118408,
6.006943225860596,
3.9304089546203613
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11837756806440676854150512818328957837326635846224517809668312194478703316968920365328794754908918879206970636583481911216138824910277209971015563091093052 | 1 | VASP | DFT-PBE | null | [
[
1.0211539268493652,
-0.8914129137992859,
-0.7586852312088013
],
[
-1.002057671546936,
-1.2610112428665161,
0.7579795718193054
],
[
-2.4227294921875,
-1.5458978414535522,
4.331339359283447
],
[
-3.611520290374756,
0.29612380266189575,
1.1417733430862427
],
[
-0.1449808031320572,
0.4326499402523041,
0.595630407333374
],
[
-3.0827057361602783,
-0.2289554625749588,
-2.2665321826934814
],
[
-0.5291147828102112,
-0.12589308619499207,
1.651613473892212
],
[
-2.9721643924713135,
0.5593764185905457,
-0.025298679247498512
],
[
0.7935085296630859,
1.2076600790023804,
-1.276352882385254
],
[
0.7390692830085754,
-3.334991455078125,
1.268459677696228
],
[
-0.5389443635940552,
-0.49823683500289917,
-0.19176678359508514
],
[
2.7020843029022217,
-1.9555020332336426,
2.6586508750915527
],
[
-0.25961965322494507,
0.1465848833322525,
0.6890187859535217
],
[
1.8517194986343384,
-0.7986949682235718,
-1.4831459522247314
],
[
-4.858702182769775,
0.894180417060852,
-1.4040498733520508
],
[
-3.289724588394165,
-0.1338852345943451,
-1.960260033607483
],
[
1.6026246547698975,
-1.4534621238708496,
0.25294071435928345
],
[
1.8848096132278442,
3.2147817611694336,
1.3376213312149048
],
[
0.08503270149230957,
0.16171623766422272,
-0.8772293925285339
],
[
-1.3900094032287598,
3.438683032989502,
-2.0007402896881104
],
[
2.8294641971588135,
-0.16979140043258667,
0.7620708346366882
],
[
-0.7588192820549011,
-0.8332698345184326,
-0.8625405430793762
],
[
1.9774235486984253,
0.2178625762462616,
-2.8733842372894287
],
[
3.0389297008514404,
0.7520235776901245,
-0.6958810091018677
],
[
0.49745896458625793,
-0.01767726056277752,
-2.3204686641693115
],
[
-0.8944196105003357,
-1.471173644065857,
-0.08214952051639557
],
[
2.8574185371398926,
-0.24505090713500977,
1.5824335813522339
],
[
2.78753399848938,
1.0253727436065674,
-2.1043012142181396
],
[
-0.9806355834007263,
-0.613782525062561,
0.9635779857635498
],
[
-0.8973580002784729,
-0.8763300776481628,
1.809476613998413
],
[
1.4774093627929688,
3.5324244499206543,
0.550693929195404
],
[
1.4862860441207886,
0.5754521489143372,
0.8294381499290466
]
]
| null | [
[
501.5033874511719,
-0.46505698561668396,
2.212125062942505
],
[
-0.46505698561668396,
505.7763671875,
2.2335948944091797
],
[
2.2121260166168213,
2.2335948944091797,
510.0816955566406
]
]
| true | null | null | -114.076019 | null | 2.724506 | 5.198069 | {"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 | 2024-08-16T14:25:09 | 9588795734201349209820298404195232548303075978712081517759908135172114097820369999672862377953445551146790027029597964428656226294992627502764807629377743 | PO_9588795734201349209820298 | {"materials-project-id": "mp-126", "temperature": 525, "hash": "2096345489737508205541934178699042780547549270287393905333189394454713825888337501047188840763678879320402290436674410652384974635343169476430503158409500", "id": "MD_2096345489737508205541934"} | MD_2096345489737508205541934 | null | [
"Pt_iter2_0_mp-126_elastic_B222_dist03_1_525_7"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 7869596727930165324126754047246325095127453553589497121189372976877976717703949880489070183728605299925846214436777733570652617815735940072454998338098351 | CO_7869596727930165324126754 | 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 | [
[
8.282983779907227,
0,
0
],
[
2.2797200679779053,
7.5990681648254395,
0
],
[
0,
0,
7.93366003036499
]
]
| [
[
0.2342739999294281,
0.5358030200004578,
7.921229839324951
],
[
8.485577583312988,
0.7397770285606384,
3.8646740913391113
],
[
1.28268301486969,
4.222134113311768,
0.09138000011444092
],
[
1.3634849786758423,
4.447089195251465,
3.796154022216797
],
[
5.905073165893555,
6.432456016540527,
7.847662925720215
],
[
6.150476932525635,
6.194100856781006,
4.113183975219727
],
[
4.96947717666626,
2.2640249729156494,
7.904953956604004
],
[
4.7235870361328125,
2.640974998474121,
3.9911251068115234
],
[
8.97653865814209,
2.3801729679107666,
1.9541959762573242
],
[
0.7786129713058472,
2.393699884414673,
5.83867883682251
],
[
10.07862663269043,
6.288143157958984,
1.9893549680709839
],
[
1.9606159925460815,
6.22123384475708,
5.8302998542785645
],
[
4.315413951873779,
0.5643309950828552,
2.1120550632476807
],
[
4.307812213897705,
0.5738570094108582,
5.869484901428223
],
[
5.5025200843811035,
4.404501914978027,
1.897840976715088
],
[
5.474104881286621,
4.356344223022461,
6.0133280754089355
],
[
4.235774040222168,
7.145161151885986,
2.024245023727417
],
[
4.198637962341309,
7.194505214691162,
5.920720100402832
],
[
3.1473889350891113,
3.31618595123291,
1.9384820461273193
],
[
3.1005959510803223,
3.493257999420166,
5.956488132476807
],
[
7.663023948669434,
5.476306915283203,
2.0733330249786377
],
[
7.817694187164307,
5.379630088806152,
6.050106048583984
],
[
6.597662925720215,
1.4592080116271973,
1.99419105052948
],
[
6.7498650550842285,
1.487293004989624,
6.0703840255737305
],
[
2.5255229473114014,
1.497225046157837,
7.829851150512695
],
[
2.4975900650024414,
1.6162790060043335,
3.929579973220825
],
[
3.599898099899292,
5.262012958526611,
7.8835601806640625
],
[
3.722791910171509,
5.3222222328186035,
3.950093984603882
],
[
8.428566932678223,
7.086989879608154,
0.0162540003657341
],
[
8.432426452636719,
7.268867015838623,
4.0893449783325195
],
[
7.1989898681640625,
3.4292399883270264,
0.06758300215005875
],
[
7.206904888153076,
3.5316929817199707,
4.0424089431762695
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8428829808512554387125184209299163117594305644059774186732925276373113301884848188505015215671064909712126214995010021145609089003755878387097524165333280 | 1 | VASP | DFT-PBE | null | [
[
-0.9312269687652588,
-0.692245364189148,
0.31524235010147095
],
[
-1.5383565425872803,
-1.7224516868591309,
0.5201502442359924
],
[
0.5291343331336975,
0.4521910548210144,
-0.4379497170448303
],
[
-1.0540201663970947,
-0.9906792044639587,
0.47988247871398926
],
[
0.5662270784378052,
-0.30620843172073364,
0.8069089651107788
],
[
-1.6583234071731567,
0.31487929821014404,
-0.44449347257614136
],
[
-0.8660146594047546,
0.3330574035644531,
0.2930630147457123
],
[
2.52236008644104,
-0.08622130006551743,
-0.01280262041836977
],
[
0.4528942406177521,
1.1843966245651245,
-0.3636109232902527
],
[
0.3505151867866516,
1.230281949043274,
0.5741552114486694
],
[
0.8243328928947449,
0.36034464836120605,
-0.30070391297340393
],
[
-1.5348725318908691,
-0.4705298840999603,
0.37649133801460266
],
[
-1.1133185625076294,
-0.32326143980026245,
-0.031008299440145493
],
[
0.30567023158073425,
0.70881187915802,
0.09463866055011749
],
[
-1.9205223321914673,
-0.6779237985610962,
0.1566944122314453
],
[
0.1475663036108017,
-0.2541924715042114,
0.29781365394592285
],
[
0.08130917698144913,
0.07779189199209213,
-0.32078853249549866
],
[
1.147937297821045,
0.7996619939804077,
-0.5453702807426453
],
[
-0.1575617641210556,
0.4037047326564789,
-0.8389025926589966
],
[
-0.8175034523010254,
-0.31158143281936646,
0.166615828871727
],
[
1.7941443920135498,
0.12371954321861267,
-0.6804394721984863
],
[
0.5973088145256042,
-0.8252854347229004,
0.17915548384189606
],
[
1.0333504676818848,
0.6294190287590027,
0.15059153735637665
],
[
-0.8583035469055176,
-0.23723909258842468,
-0.568479597568512
],
[
0.6558442115783691,
0.3505387008190155,
0.32400840520858765
],
[
0.17957349121570587,
-0.7626133561134338,
0.11220616847276688
],
[
0.33834806084632874,
0.33501824736595154,
0.641728937625885
],
[
0.3509405851364136,
0.06486090272665024,
-0.23926514387130737
],
[
-0.047416698187589645,
0.46247321367263794,
-0.06078504025936127
],
[
0.32831093668937683,
0.24745866656303406,
-0.2895394563674927
],
[
0.2062714695930481,
0.21497178077697754,
-0.22319738566875458
],
[
0.08522988110780716,
-0.6331400871276855,
-0.1319114714860916
]
]
| null | [
[
101.28008270263672,
46.349239349365234,
-0.43421900272369385
],
[
46.349239349365234,
12.693681716918945,
-0.25742799043655396
],
[
-0.43421900272369385,
-0.25742799043655396,
-7.8316779136657715
]
]
| true | null | null | -187.901321 | null | 1.113906 | 2.523866 | {"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 | 2024-08-16T14:55:19 | 10851085200972392051426217153857986844126539056721587534156611027605175505943122611179721338491977239764465232951482663876838768880874763155050143099708919 | PO_1085108520097239205142621 | {"materials-project-id": "mp-126", "temperature": 525, "hash": "2096345489737508205541934178699042780547549270287393905333189394454713825888337501047188840763678879320402290436674410652384974635343169476430503158409500", "id": "MD_2096345489737508205541934"} | MD_2096345489737508205541934 | null | [
"Pt_iter3_0_mp-126_elastic_B222_dist03_6_525_3"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 13221375472100101851571602484427116427119768900651209212815366216525517833799558633403337611297516079318135561748365734114706794907188027976434656022956325 | CO_1322137547210010185157160 | 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 | [
[
7.095664978027344,
0,
0
],
[
-1.952934980392456,
6.50978422164917,
0
],
[
0,
0,
5.481659889221191
]
]
| [
[
3.0921471118927,
2.115679979324341,
0
],
[
3.0921471118927,
2.115679979324341,
2.7408299446105957
],
[
2.115679979324341,
5.370572090148926,
0
],
[
2.115679979324341,
5.370572090148926,
2.7408299446105957
],
[
-0.7486249804496765,
3.0921471118927,
0
],
[
-0.7486249804496765,
3.0921471118927,
2.7408299446105957
],
[
-1.7250930070877075,
6.347039222717285,
0
],
[
-1.7250930070877075,
6.347039222717285,
2.7408299446105957
],
[
1.952934980392456,
0,
1.3704149723052979
],
[
1.952934980392456,
0,
4.111245155334473
],
[
0.976468026638031,
3.254892110824585,
1.3704149723052979
],
[
0.976468026638031,
3.254892110824585,
4.111245155334473
],
[
5.207827091217041,
0.976468026638031,
1.3704149723052979
],
[
5.207827091217041,
0.976468026638031,
4.111245155334473
],
[
4.231359958648682,
4.231359958648682,
1.3704149723052979
],
[
4.231359958648682,
4.231359958648682,
4.111245155334473
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3174320405626451017588740263785313865104917614559592632357685757620079352541760669562543965630905042465175071673894581202061545268713479840673346438328308 | 1 | VASP | DFT-PBE | null | [
[
0.28597506880760193,
0.12853124737739563,
-2.0000000233721948e-7
],
[
0.285975843667984,
0.12853175401687622,
3.099999901223782e-7
],
[
0.28597792983055115,
0.12852588295936584,
-2.2999999771400326e-7
],
[
0.2859790027141571,
0.1285257339477539,
3.400000139208714e-7
],
[
-12.042704582214355,
-1.3019386529922485,
-7.200000027296483e-7
],
[
-12.042702674865723,
-1.3019391298294067,
5.6999999742402e-7
],
[
-12.042699813842773,
-1.3019460439682007,
-5.599999894911889e-7
],
[
-12.042698860168457,
-1.3019459247589111,
4.0000000467443897e-7
],
[
12.042659759521484,
1.3019120693206787,
-1.500000053056283e-7
],
[
12.042657852172852,
1.3019123077392578,
2.900000026784255e-7
],
[
12.042664527893066,
1.301914095878601,
0.000001369999949929479
],
[
12.042662620544434,
1.3019144535064697,
-0.0000012100000503778574
],
[
-0.28592821955680847,
-0.12848582863807678,
3.400000139208714e-7
],
[
-0.2859291434288025,
-0.12848599255084991,
-3.400000139208714e-7
],
[
-0.2859289348125458,
-0.1284838616847992,
1.700000069604357e-7
],
[
-0.2859298586845398,
-0.1284841001033783,
-1.8000000068241206e-7
]
]
| null | [
[
91.99342346191406,
6.688272953033447,
0
],
[
6.688272953033447,
4.493680000305176,
0
],
[
0,
0,
60.58091354370117
]
]
| true | null | null | -84.635658 | null | 6.213177 | 12.112877 | {"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 | 2024-08-16T15:20:22 | 10952444168488300614739084783073177807346343787091857893829849848956786929693406118375526960660711543665397289793733240013431151659710868163280742467139330 | PO_1095244416848830061473908 | {"temperature": 2100, "hash": "7739915350941659843248639333245034062553678119419037812618590010142873298007621264278931474080904665183623776712785564838396272461145262389936574553808757", "id": "MD_7739915350941659843248639"} | MD_7739915350941659843248639 | null | [
"Pt_iter2_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_elastic_B222_dist03_7_2100_7"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 11316572896480921962986287822208310429516295686565280809070802231056264269983760999153737458243431243581460217724770476959468302031167049129913460108496220 | CO_1131657289648092196298628 | 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 |
Pt33 | 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,
78
]
| [
"Pt"
]
| [
1
]
| 1 | 33 | [
[
8.151869773864746,
0,
0
],
[
0,
8.151869773864746,
0
],
[
0,
0,
8.151869773864746
]
]
| [
[
2.276592969894409,
2.3483030796051025,
0.14401200413703918
],
[
0.07154399901628494,
2.2081871032714844,
2.098236083984375
],
[
2.0622260570526123,
0.2842490077018738,
2.1538619995117188
],
[
4.177474021911621,
0.3909290134906769,
0.22795499861240387
],
[
6.184003829956055,
2.274643898010254,
0.18564899265766144
],
[
4.182566165924072,
2.2764930725097656,
2.144294023513794
],
[
6.145209789276123,
0.2159319967031479,
2.255419969558716
],
[
0.030912000685930252,
3.8681869506835938,
7.908572196960449
],
[
2.7001659870147705,
6.490299224853516,
0.18760700523853302
],
[
0.15858300030231476,
6.103593826293945,
2.656352996826172
],
[
2.1286768913269043,
4.200077056884766,
2.2123188972473145
],
[
4.382095813751221,
4.203348159790039,
0.019719000905752182
],
[
6.004377841949463,
6.472474098205566,
0.21487300097942352
],
[
4.0674052238464355,
6.237658977508545,
2.351106882095337
],
[
6.051829814910889,
4.224192142486572,
2.206281900405884
],
[
8.149078369140625,
0.19406799972057343,
4.0750651359558105
],
[
2.3311920166015625,
2.1120400428771973,
4.260465145111084
],
[
0.011251999996602535,
1.982234001159668,
5.922370910644531
],
[
2.034698009490967,
0.2090650051832199,
6.323286056518555
],
[
4.087025165557861,
0.10071700066328049,
4.362751007080078
],
[
6.095487117767334,
2.05023193359375,
4.1516032218933105
],
[
4.311795234680176,
2.2420079708099365,
6.3308820724487305
],
[
6.125257968902588,
0.14485600590705872,
6.309529781341553
],
[
0.27911099791526794,
4.028203964233398,
4.142742156982422
],
[
2.249084949493408,
6.424434185028076,
4.291697978973389
],
[
0.03348299860954285,
6.22546911239624,
5.792928218841553
],
[
2.2742080688476562,
4.218903064727783,
6.160233974456787
],
[
4.041551113128662,
4.2310261726379395,
4.091210842132568
],
[
6.06973123550415,
6.394575119018555,
4.114688873291016
],
[
4.312863826751709,
6.208798885345459,
6.2698211669921875
],
[
6.287994861602783,
4.190738201141357,
6.016075134277344
],
[
0.21863900125026703,
0.6787149906158447,
0.0756869986653328
],
[
0.26403000950813293,
6.365505218505859,
0.14286500215530396
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1335835513517043682892257126405116665986173903882981925940061568246260709066900006267090095198351956727645332333779654669830306722272727652835204930803468 | 1 | VASP | DFT-PBE | null | [
[
0.09527000039815903,
0.33309775590896606,
-0.30720773339271545
],
[
-0.21090705692768097,
1.1121059656143188,
1.2462384700775146
],
[
0.367857962846756,
-0.43294239044189453,
0.046002939343452454
],
[
0.6470609307289124,
0.25732889771461487,
-0.06324982643127441
],
[
-0.1599884033203125,
-0.7570011615753174,
0.06982073187828064
],
[
-0.3761829435825348,
-0.1304376870393753,
0.6671755313873291
],
[
-0.13143065571784973,
-0.49098533391952515,
-1.1684153079986572
],
[
0.8670040965080261,
-0.15726801753044128,
0.1647077053785324
],
[
0.12565991282463074,
-1.1520695686340332,
-0.4091249406337738
],
[
-0.3837701380252838,
0.21385379135608673,
-0.5679880380630493
],
[
-0.24750331044197083,
0.282889723777771,
-0.8999335169792175
],
[
-0.9486510157585144,
0.7494866847991943,
0.23503877222537994
],
[
-2.1351091861724854,
-0.19408440589904785,
0.5739172697067261
],
[
0.6381773352622986,
0.4560379683971405,
-0.6599233746528625
],
[
1.322411060333252,
0.5762802958488464,
0.02752400003373623
],
[
0.6782036423683167,
-0.10045462101697922,
-0.18414713442325592
],
[
-0.6474028825759888,
-0.11497858166694641,
-0.09974440932273865
],
[
0.07478997111320496,
1.3414937257766724,
0.45417240262031555
],
[
0.5958818793296814,
-0.3454388976097107,
-0.029526840895414352
],
[
0.46413472294807434,
1.0274089574813843,
-0.04206489026546478
],
[
-0.27726471424102783,
0.8315483927726746,
0.10418283194303513
],
[
-0.4726986289024353,
-0.09802042692899704,
-1.0125147104263306
],
[
0.5514450073242188,
-0.2403617799282074,
0.11025781184434891
],
[
-0.5881415605545044,
-0.9570491909980774,
0.6691585779190063
],
[
-0.40106937289237976,
-0.5061001181602478,
0.24194493889808655
],
[
-0.04516848921775818,
-0.16357223689556122,
-0.3181746304035187
],
[
-0.4899483621120453,
0.17538897693157196,
0.5397691130638123
],
[
1.1215842962265015,
-0.31246238946914673,
1.3113309144973755
],
[
-0.1397915929555893,
-0.7078336477279663,
0.46286001801490784
],
[
-0.1942869871854782,
-0.13533638417720795,
-0.7409124970436096
],
[
0.0070887901820242405,
0.27794748544692993,
-0.34774354100227356
],
[
-0.5269747376441956,
0.15322673320770264,
-0.45039817690849304
],
[
0.8199262619018555,
-0.7917147874832153,
0.3766351044178009
]
]
| null | [
[
-2.459455966949463,
1.6652309894561768,
1.162585973739624
],
[
1.6652309894561768,
-4.511048793792725,
3.641688108444214
],
[
1.162585973739624,
3.6416890621185303,
-4.697312831878662
]
]
| true | null | null | -194.602524 | null | 0.971514 | 2.219401 | {"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 | 2024-08-16T15:22:35 | 7641578705112082892061436348041866793226841249966430170301249495007026883763234287654742793688941164897673683344776649209567860033953984028760907026003191 | PO_7641578705112082892061436 | {"materials-project-id": "mp-126", "temperature": 525, "hash": "2096345489737508205541934178699042780547549270287393905333189394454713825888337501047188840763678879320402290436674410652384974635343169476430503158409500", "id": "MD_2096345489737508205541934"} | MD_2096345489737508205541934 | null | [
"Pt_iter3_0_mp-126_interstitials_FCC2_db110_525_6"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 10817917194157837557333732413039972225380386414988344080129010193796080079643313280524703087140357398341130959417134304973684545005236823199111688769806679 | CO_1081791719415783755733373 | 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,
7.953539848327637,
0
],
[
0,
0,
7.953539848327637
]
]
| [
[
0.22956900298595428,
0.02223600074648857,
0.04230299964547157
],
[
0.17742499709129333,
0.06977900117635727,
4.027919769287109
],
[
0.25517499446868896,
4.049552917480469,
0.03398500010371208
],
[
0.18534600734710693,
4.043402194976807,
4.062334060668945
],
[
4.005475997924805,
0.07937300205230713,
0.060214001685380936
],
[
4.0500078201293945,
0.07496800273656845,
3.9996650218963623
],
[
3.994460105895996,
4.027851104736328,
0.06118899956345558
],
[
4.045009136199951,
4.062949180603027,
4.019639015197754
],
[
0.2022790014743805,
2.029798984527588,
2.0406079292297363
],
[
0.21234099566936493,
2.0536999702453613,
6.065907001495361
],
[
0.22077800333499908,
5.997401237487793,
2.0161519050598145
],
[
0.17573200166225433,
6.032800197601318,
5.9938788414001465
],
[
4.012016773223877,
2.0717880725860596,
2.0304698944091797
],
[
3.978477954864502,
2.012397050857544,
6.017653942108154
],
[
4.023315906524658,
6.044309139251709,
2.0241940021514893
],
[
4.027361869812012,
6.070150852203369,
5.993450164794922
],
[
2.0475499629974365,
0.022377999499440193,
2.014492988586426
],
[
2.065032958984375,
0.05449799820780754,
5.976107120513916
],
[
2.0288259983062744,
3.9786529541015625,
2.0494699478149414
],
[
2.049628973007202,
4.048871994018555,
5.996983051300049
],
[
5.9016499519348145,
0.050158001482486725,
2.0008718967437744
],
[
5.884647846221924,
0.06980700045824051,
6.044702053070068
],
[
5.877590179443359,
4.042300224304199,
2.0087950229644775
],
[
5.844409942626953,
4.029719829559326,
6.073969841003418
],
[
2.092479944229126,
2.0676960945129395,
0.04786200076341629
],
[
2.067162036895752,
2.040565013885498,
4.024925231933594
],
[
2.101680040359497,
6.045680046081543,
0.04976600036025047
],
[
2.0767359733581543,
6.027958869934082,
4.006436824798584
],
[
5.858922958374023,
2.032831907272339,
0.09683000296354294
],
[
5.878866195678711,
2.0645580291748047,
4.054628849029541
],
[
5.821809768676758,
5.999416828155518,
0.043177999556064606
],
[
5.884184837341309,
6.009420871734619,
3.979170083999634
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7443479415496453494945284886362310210371268658365191503965426915015047047613002078602069529371718820238917671556563222564245229621312671586582001870630118 | 1 | VASP | DFT-PBE | null | [
[
3.0574734210968018,
0.26195359230041504,
-0.23272618651390076
],
[
3.4057059288024902,
-0.16138137876987457,
-0.05529411882162094
],
[
2.4641730785369873,
-0.0754142478108406,
0.17696741223335266
],
[
3.2264153957366943,
-0.26349425315856934,
-0.21057400107383728
],
[
-0.6744393110275269,
-0.15028908848762512,
-0.1308344006538391
],
[
-0.7183676362037659,
-0.03860858827829361,
-0.0582764595746994
],
[
-0.8188727498054504,
0.10891348123550415,
-0.15220631659030914
],
[
-0.9525063633918762,
-0.29955393075942993,
0.15183159708976746
],
[
3.3365628719329834,
0.18393126130104065,
0.2824992835521698
],
[
3.004655361175537,
-0.04520761966705322,
-0.333023339509964
],
[
3.191368341445923,
0.060340799391269684,
-0.1037178486585617
],
[
3.385868549346924,
-0.13795992732048035,
0.22201265394687653
],
[
-0.6032483577728271,
-0.34963157773017883,
0.4662715792655945
],
[
-0.19055597484111786,
0.3874194324016571,
-0.07549624145030975
],
[
-0.8961268067359924,
-0.24284066259860992,
0.19678081572055817
],
[
-0.759340226650238,
-0.33508768677711487,
-0.13899387419223785
],
[
0.7912734150886536,
0.4509294629096985,
0.41412511467933655
],
[
0.48562735319137573,
-0.01094483956694603,
0.14824362099170685
],
[
1.0083692073822021,
0.5800207257270813,
0.19856475293636322
],
[
1.0976884365081787,
0.15883558988571167,
-0.026479650288820267
],
[
-3.5053329467773438,
-0.003381479997187853,
0.4051927626132965
],
[
-3.466454267501831,
0.1692812740802765,
-0.2602165639400482
],
[
-2.8466548919677734,
-0.31461331248283386,
0.25488531589508057
],
[
-3.0595202445983887,
-0.140753373503685,
-0.4993346333503723
],
[
0.25998443365097046,
-0.39018720388412476,
0.07044077664613724
],
[
0.5170467495918274,
0.05723917856812477,
-0.004304510075598955
],
[
0.46357008814811707,
-0.34442752599716187,
-0.3029879331588745
],
[
0.5130353569984436,
-0.05429041013121605,
0.04167995974421501
],
[
-2.690768003463745,
0.2787209451198578,
-0.675642192363739
],
[
-3.28334903717041,
0.017441410571336746,
-0.10666979849338531
],
[
-2.291675567626953,
0.21112552285194397,
-0.00791253987699747
],
[
-3.451373338699341,
0.4320279657840729,
0.3451221287250519
]
]
| null | [
[
102.41864013671875,
0.5992569923400879,
0.2881369888782501
],
[
0.5992569923400879,
90.2116928100586,
-0.03018300049006939
],
[
0.2881369888782501,
-0.03018300049006939,
89.90328216552734
]
]
| true | null | null | -187.528061 | null | 1.947875 | 3.528676 | {"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 | 2024-08-16T15:17:04 | 5275823230126664427874370151494856698335745439031027940596551145749741278789548006962065807663170957792415269943273049668606248233918122185737149029180172 | PO_5275823230126664427874370 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter0_T525_0_mp-126_elastic_B222_dist03_1_6"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 6829499848353923697986447542238411430637671401692575879000195723833962896521952097501674009527649829481394668821372603106486518908064257033160374899692650 | CO_6829499848353923697986447 | 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,
7.953539848327637,
0
],
[
0,
0,
7.953539848327637
]
]
| [
[
0.18559600412845612,
0.06809999793767929,
0.01817999966442585
],
[
0.1568399965763092,
0.06531500071287155,
4.0280680656433105
],
[
0.1110989972949028,
4.1257100105285645,
0.07009600102901459
],
[
0.15902599692344666,
4.096475124359131,
3.9778590202331543
],
[
4.018229007720947,
0.10763300210237503,
0.00648899981752038
],
[
3.983876943588257,
0.08049499988555908,
4.109428882598877
],
[
4.007415771484375,
4.013063907623291,
0.037011999636888504
],
[
4.047788143157959,
4.01092004776001,
4.0525221824646
],
[
0.06822700053453445,
2.0178298950195312,
2.0261690616607666
],
[
0.12320999801158905,
1.993764042854309,
6.06507682800293
],
[
0.2789900004863739,
6.115048885345459,
2.095587968826294
],
[
0.12106499820947647,
6.023909091949463,
5.992356777191162
],
[
4.090357780456543,
2.0099399089813232,
2.039107084274292
],
[
3.9460599422454834,
2.064157009124756,
6.095292091369629
],
[
4.052516937255859,
6.079102039337158,
2.080022096633911
],
[
4.043941974639893,
6.015717029571533,
5.995813846588135
],
[
2.1132750511169434,
7.923429012298584,
2.119385004043579
],
[
2.110625982284546,
0.07539799809455872,
6.082735061645508
],
[
2.0694820880889893,
3.992790937423706,
1.9998780488967896
],
[
1.915470004081726,
3.989090919494629,
6.027836799621582
],
[
6.0004658699035645,
0.04305500164628029,
2.0346620082855225
],
[
5.917469024658203,
0.07158000022172928,
6.005122184753418
],
[
5.932464122772217,
3.9825239181518555,
1.9947309494018555
],
[
5.909441947937012,
3.9964630603790283,
6.039535045623779
],
[
2.0126988887786865,
1.989820957183838,
0.09801500290632248
],
[
2.0158209800720215,
2.0024430751800537,
4.104078769683838
],
[
2.020042896270752,
6.012516021728516,
0.11147300153970718
],
[
1.9675159454345703,
5.945580005645752,
3.9009060859680176
],
[
5.979684829711914,
2.0218210220336914,
0.05183799937367439
],
[
6.0003838539123535,
2.118457078933716,
4.054357051849365
],
[
5.878492832183838,
5.97829008102417,
0.10131800174713135
],
[
5.908984184265137,
6.06492805480957,
3.971400022506714
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11540500717248778399119410543311897971290574612018564829734776638990200860444346613636959872113918651920527479520137350813559866840042143863576565799386371 | 1 | VASP | DFT-PBE | null | [
[
4.704084873199463,
-1.9737207889556885,
0.1874256134033203
],
[
5.516114234924316,
0.30575916171073914,
1.2353359460830688
],
[
6.716565132141113,
-1.7655366659164429,
-0.5638414025306702
],
[
4.657040119171143,
-0.5406484007835388,
0.5927963852882385
],
[
-0.019457390531897545,
-0.9351881146430969,
0.8775786757469177
],
[
0.12596170604228973,
0.09178417921066284,
-0.4215417504310608
],
[
-0.832263171672821,
0.10193982720375061,
0.12069272994995117
],
[
-0.9527326822280884,
0.10858795791864395,
-0.163970485329628
],
[
8.498061180114746,
0.42335906624794006,
0.7637551426887512
],
[
6.568926811218262,
0.9523728489875793,
-0.8378731608390808
],
[
1.802518367767334,
-2.5225987434387207,
-2.4391214847564697
],
[
4.75816535949707,
0.14173555374145508,
0.3881620466709137
],
[
-1.2201273441314697,
-0.19902335107326508,
0.3932817578315735
],
[
0.31183430552482605,
0.30043891072273254,
-0.6980772614479065
],
[
-0.5281555652618408,
-0.7669162154197693,
-0.4409528076648712
],
[
-1.058871865272522,
-0.32799068093299866,
0.042500779032707214
],
[
0.7220523357391357,
2.220916509628296,
-0.7478411793708801
],
[
-0.4023129343986511,
-0.9569487571716309,
-0.6863077878952026
],
[
0.6459264159202576,
-0.5416399240493774,
0.19263353943824768
],
[
1.5225551128387451,
0.5495083332061768,
0.017102159559726715
],
[
-7.405529975891113,
-0.5568048357963562,
-0.4539308249950409
],
[
-5.87969446182251,
-0.7755793333053589,
0.03748077154159546
],
[
-5.66748046875,
2.4582605361938477,
1.1909765005111694
],
[
-4.734044551849365,
0.4016917049884796,
-0.7900226712226868
],
[
0.6461084485054016,
0.9054182171821594,
0.49820077419281006
],
[
0.6342819929122925,
0.6554192304611206,
-0.91009122133255
],
[
1.387324333190918,
0.09498971700668335,
-0.9549104571342468
],
[
2.8882293701171875,
0.307054340839386,
2.7506296634674072
],
[
-6.95888090133667,
0.8533651828765869,
-0.27911674976348877
],
[
-6.541011810302734,
-0.8412767648696899,
0.4201151430606842
],
[
-4.569765567779541,
2.459596872329712,
0.100245401263237
],
[
-5.335504531860352,
-0.6283975839614868,
0.5786577463150024
]
]
| null | [
[
116.85560607910156,
-0.7750120162963867,
0.3161799907684326
],
[
-0.7750120162963867,
118.04145050048828,
-0.16008399426937103
],
[
0.3161799907684326,
-0.16008399426937103,
117.82307434082031
]
]
| true | null | null | -181.149246 | null | 3.665487 | 8.54281 | {"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 | 2024-08-16T15:18:01 | 5169457403445167126604995269799444296337004942020083376538136175824072342161523935921843430846951631175257580242726553444521956527768536448629647057360127 | PO_5169457403445167126604995 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter0_T2100_0_mp-126_elastic_B222_dist03_1_0"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 8578572013951842362381688019836675357363791383872808022475935031449830630768518423567351514275298282758514520168269000635239527026264569104963954688311363 | CO_8578572013951842362381688 | 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
]
]
| [
[
0.3805060088634491,
0.21202300488948822,
0.20968300104141235
],
[
0.35209500789642334,
0.12190999835729599,
3.981203079223633
],
[
0.3818419873714447,
4.095900058746338,
0.11979000270366669
],
[
0.43543800711631775,
3.997375011444092,
4.054350852966309
],
[
4.030299186706543,
7.432248115539551,
0.16645699739456177
],
[
4.020121097564697,
7.39368200302124,
3.9949629306793213
],
[
4.032756805419922,
4.057689189910889,
0.10180900245904922
],
[
3.9920411109924316,
4.033001899719238,
3.992363929748535
],
[
0.4413129985332489,
2.130734920501709,
2.0041730403900146
],
[
0.38707101345062256,
2.0735559463500977,
6.018426895141602
],
[
0.24385300278663635,
6.052786827087402,
2.067167043685913
],
[
0.245618999004364,
6.025577068328857,
5.897579193115234
],
[
4.02261209487915,
2.0900380611419678,
2.0699551105499268
],
[
3.9774749279022217,
2.0742239952087402,
5.970592975616455
],
[
4.0291008949279785,
5.954616069793701,
2.083946943283081
],
[
4.003579139709473,
5.865846157073975,
5.85568380355835
],
[
2.0701351165771484,
7.359134197235107,
2.049156904220581
],
[
2.073254108428955,
7.4284257888793945,
5.847044944763184
],
[
2.07096791267395,
4.0404157638549805,
2.076503038406372
],
[
2.0884900093078613,
3.974802017211914,
5.947092056274414
],
[
5.812836170196533,
7.233826160430908,
2.0085010528564453
],
[
5.798573017120361,
7.289984226226807,
5.826101779937744
],
[
5.722407817840576,
4.000909805297852,
2.088740110397339
],
[
5.711156845092773,
3.9642341136932373,
5.895925045013428
],
[
2.054724931716919,
2.0488500595092773,
0.14528100192546844
],
[
2.056471109390259,
2.0083611011505127,
4.041473865509033
],
[
2.091201066970825,
5.897654056549072,
0.1613609939813614
],
[
2.051645040512085,
5.960730075836182,
4.035102844238281
],
[
5.66524600982666,
2.026745080947876,
0.12834599614143372
],
[
5.636588096618652,
2.0273571014404297,
4.0443620681762695
],
[
5.676714897155762,
5.878754138946533,
0.208979994058609
],
[
5.706740856170654,
5.933867931365967,
3.9979569911956787
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 13238848046364555593764979992806267993842324059765523759114951931350672848221610646966968251217778475863790792735984537608291907209927582117549817151591823 | 1 | VASP | DFT-PBE | null | [
[
10.76415729522705,
14.223959922790527,
12.443187713623047
],
[
10.829366683959961,
13.731725692749023,
-1.4092762470245361
],
[
12.960330963134766,
2.6033847332000732,
8.330073356628418
],
[
16.569190979003906,
1.4041998386383057,
-0.6163759827613831
],
[
-7.079250335693359,
9.838964462280273,
9.624959945678711
],
[
-6.18204927444458,
9.945282936096191,
-0.8473750948905945
],
[
-6.741267204284668,
-2.4572370052337646,
12.839810371398926
],
[
-3.389087438583374,
-1.3165377378463745,
-0.7178562879562378
],
[
14.554348945617676,
2.8749303817749023,
1.348992943763733
],
[
11.5487060546875,
4.8241868019104,
-10.185550689697266
],
[
11.844730377197266,
1.727544903755188,
1.443630576133728
],
[
14.287703514099121,
-0.8526852130889893,
-9.221745491027832
],
[
-3.0447325706481934,
0.1996946632862091,
0.4463750123977661
],
[
-6.031553268432617,
0.8958386182785034,
-12.03886890411377
],
[
-8.1286039352417,
-10.940068244934082,
0.959734320640564
],
[
-6.820462226867676,
-9.034900665283203,
-10.876646995544434
],
[
6.5185980796813965,
9.949751853942871,
1.5918904542922974
],
[
6.4797492027282715,
10.868887901306152,
-8.840409278869629
],
[
2.956092596054077,
-0.08248476684093475,
0.43042296171188354
],
[
5.353991985321045,
-0.21104341745376587,
-10.691902160644531
],
[
-9.951934814453125,
-0.11596374958753586,
1.9419305324554443
],
[
-13.749259948730469,
0.8594201803207397,
-8.582345008850098
],
[
-15.597957611083984,
-3.4044861793518066,
1.3659831285476685
],
[
-13.643452644348145,
-3.4125258922576904,
-9.960472106933594
],
[
9.297816276550293,
1.3196690082550049,
12.34737777709961
],
[
3.3291821479797363,
1.6400697231292725,
-1.7071785926818848
],
[
5.077183723449707,
-10.692941665649414,
9.79573917388916
],
[
6.272098064422607,
-11.729384422302246,
-2.1975433826446533
],
[
-11.262519836425781,
-2.117215633392334,
8.446467399597168
],
[
-16.90007209777832,
-0.9319178462028503,
-0.6088119745254517
],
[
-9.388459205627441,
-16.528154373168945,
8.30339241027832
],
[
-10.732028007507324,
-13.080153465270996,
-3.157900333404541
]
]
| null | [
[
729.546875,
82.81809997558594,
6.697086811065674
],
[
82.81809997558594,
444.4162292480469,
4.648831844329834
],
[
6.697086811065674,
4.648831844329834,
430.8408203125
]
]
| true | null | null | -82.146301 | null | 13.838558 | 21.749047 | {"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 | 2024-08-16T14:40:51 | 5363602049700161270780718822306334444830930062268188669135020737804395236610699914563553538186962205594874732133293871035360534152573648471592608371671781 | PO_5363602049700161270780718 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter0_T2100_0_mp-126_elastic_B222_dist03_6_21"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 8150975120710343926039229219407470559188432274080413572884380614846323939095470202044063045908643664300550478681506722019493141028183159722595474328051828 | CO_8150975120710343926039229 | 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,
7.953539848327637
]
]
| [
[
0.22395800054073334,
0.233365997672081,
0.018167000263929367
],
[
0.21350300312042236,
0.2402690052986145,
4.021091938018799
],
[
0.09743999689817429,
4.029792785644531,
0.05798399820923805
],
[
0.12376999855041504,
3.9885590076446533,
3.998769998550415
],
[
4.048433780670166,
0.14611700177192688,
0.048259999603033066
],
[
4.019361972808838,
0.14149999618530273,
3.99668288230896
],
[
4.027382850646973,
3.9760549068450928,
0.03313399851322174
],
[
4.033602237701416,
4.023314952850342,
4.055359840393066
],
[
0.1440040022134781,
2.0503640174865723,
2.0474600791931152
],
[
0.11639899760484695,
2.02789306640625,
5.977880954742432
],
[
0.19808800518512726,
5.901529788970947,
2.0553030967712402
],
[
0.22981500625610352,
5.885170936584473,
5.978510856628418
],
[
4.037339210510254,
2.0251309871673584,
2.0228540897369385
],
[
4.024686813354492,
2.034332036972046,
5.9877028465271
],
[
4.0507121086120605,
5.909483909606934,
2.053075075149536
],
[
4.032400131225586,
5.912792205810547,
6.001585006713867
],
[
2.030039072036743,
0.18306900560855865,
2.0184109210968018
],
[
2.043976068496704,
0.15644200146198273,
5.9797210693359375
],
[
2.0488150119781494,
3.975898027420044,
2.0323541164398193
],
[
2.081399917602539,
4.063057899475098,
5.9915618896484375
],
[
5.840941905975342,
0.24476200342178345,
2.014586925506592
],
[
5.83060884475708,
0.18455100059509277,
6.022531986236572
],
[
5.91374397277832,
4.030422210693359,
2.0354690551757812
],
[
5.899838924407959,
4.034529209136963,
5.985723972320557
],
[
2.046565055847168,
2.027127981185913,
0.08252599835395813
],
[
2.0556130409240723,
2.0476980209350586,
4.029679775238037
],
[
2.0685760974884033,
5.947513103485107,
0.0649619996547699
],
[
2.0904529094696045,
5.894166946411133,
3.9768850803375244
],
[
5.9244208335876465,
2.081228017807007,
0.024692999199032784
],
[
5.898722171783447,
2.0224690437316895,
4.022021770477295
],
[
5.900845050811768,
5.878213882446289,
0.021702000871300697
],
[
5.886788845062256,
5.881344795227051,
3.9948339462280273
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3214329362474869880968218024957213790395259869748793020714859588805444246862625651503977910432095203141611061974919079452011570921286717724983413085918642 | 1 | VASP | DFT-PBE | null | [
[
5.762747287750244,
6.062971591949463,
0.34529533982276917
],
[
6.9084906578063965,
5.025221347808838,
-0.02000734955072403
],
[
8.280097007751465,
-1.7187066078186035,
-0.7783209085464478
],
[
6.984177589416504,
-1.1057109832763672,
0.5966623425483704
],
[
-2.0313377380371094,
6.233150959014893,
-0.1609407216310501
],
[
-1.6322381496429443,
6.645203590393066,
0.6618115305900574
],
[
-1.2634268999099731,
-0.3021140396595001,
0.161154106259346
],
[
-1.1113704442977905,
-1.3644695281982422,
-0.62246173620224
],
[
6.160421371459961,
2.0078134536743164,
-0.40319088101387024
],
[
6.946156024932861,
2.47373104095459,
0.6576778292655945
],
[
6.244858741760254,
-6.68414831161499,
-0.7758762240409851
],
[
5.545884609222412,
-7.053637981414795,
0.0478428490459919
],
[
-1.6008743047714233,
1.8938151597976685,
0.15308816730976105
],
[
-1.5008063316345215,
1.2381852865219116,
0.302057147026062
],
[
-2.5251471996307373,
-6.427623271942139,
-1.0021324157714844
],
[
-2.551997184753418,
-6.300137996673584,
0.2341325879096985
],
[
2.5482888221740723,
5.743732929229736,
0.5377770066261292
],
[
2.5471458435058594,
6.118719577789307,
0.32156121730804443
],
[
1.093334436416626,
-0.4496179521083832,
-0.14770659804344177
],
[
0.4083075225353241,
-1.8001419305801392,
0.47497665882110596
],
[
-5.229576587677002,
5.2572736740112305,
-0.40062597393989563
],
[
-5.194086074829102,
6.454716682434082,
-0.48941418528556824
],
[
-6.565967082977295,
-1.5732617378234863,
-0.04306754842400551
],
[
-5.373967170715332,
-1.425183892250061,
0.34208783507347107
],
[
1.2283891439437866,
1.8741639852523804,
-0.8645140528678894
],
[
1.3186371326446533,
1.4526338577270508,
-0.05393562838435173
],
[
1.247232437133789,
-6.962550640106201,
-0.3999781310558319
],
[
0.12995430827140808,
-5.652976036071777,
0.16192488372325897
],
[
-6.412538051605225,
0.6511814594268799,
0.1848667711019516
],
[
-7.011457920074463,
2.1368637084960938,
-0.2677394151687622
],
[
-7.012853145599365,
-6.144858360290527,
0.6755833625793457
],
[
-6.336302757263184,
-6.304166316986084,
0.5714486837387085
]
]
| null | [
[
267.2037353515625,
2.958625078201294,
-0.08705200254917145
],
[
2.958625078201294,
268.27734375,
0.5955740213394165
],
[
-0.08705200254917145,
0.5955740213394165,
211.19358825683594
]
]
| true | null | null | -161.607895 | null | 6.021048 | 9.348572 | {"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 | 2024-08-16T15:29:31 | 1470701585901602731783506820524961886373415399165287802575702924482332667617237083726546111077153965276061050410146793181540010980415371050020920564758098 | PO_1470701585901602731783506 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter0_T525_0_mp-126_elastic_B222_dist03_3_14"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 4002146436143475451098783449096436802493323656293953233421836340148009942864868373406513776591675638323629087388756413578196721789585326735329901614699302 | CO_4002146436143475451098783 | 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 | [
[
8.845974922180176,
0,
0
],
[
0,
6.804595947265625,
0
],
[
0,
0,
5.454154014587402
]
]
| [
[
0.0003760000108741224,
0.013825000263750553,
1.351863980293274
],
[
0.019809000194072723,
6.792973041534424,
4.0898871421813965
],
[
8.82492446899414,
3.4271280765533447,
1.3745280504226685
],
[
8.842391967773438,
3.4160659313201904,
4.098599910736084
],
[
3.408752918243408,
6.794386863708496,
1.3569639921188354
],
[
3.418199062347412,
0.01757900044322014,
4.0808210372924805
],
[
3.408989906311035,
3.4109179973602295,
1.364475965499878
],
[
3.379509925842285,
3.3889570236206055,
4.098627090454102
],
[
1.6828809976577759,
1.6966379880905151,
5.4502410888671875
],
[
1.6859999895095825,
1.658601999282837,
2.728632926940918
],
[
1.6956779956817627,
5.09447717666626,
0.008615000173449516
],
[
1.7189439535140991,
5.11527681350708,
2.724036931991577
],
[
5.112861156463623,
1.6869449615478516,
5.440738201141357
],
[
5.11398983001709,
1.6947109699249268,
2.7251698970794678
],
[
5.118227958679199,
5.093111038208008,
5.448787212371826
],
[
5.087992191314697,
5.135173797607422,
2.7453970909118652
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9428831681496104829466724826583806882114465785029492765653428692516271355355743847213295868062523338181973176987059473577010776223665676354344809572083017 | 1 | VASP | DFT-PBE | null | [
[
0.10147286206483841,
-0.13166950643062592,
0.040441978722810745
],
[
0.016485219821333885,
-0.12726396322250366,
-0.017746439203619957
],
[
0.30556052923202515,
-0.10070563107728958,
0.03873145952820778
],
[
0.26507866382598877,
-0.003942039795219898,
-0.06465428322553635
],
[
0.29464539885520935,
0.11994791775941849,
-0.1297173649072647
],
[
0.15614162385463715,
-0.1587911993265152,
0.21173055469989777
],
[
0.26217347383499146,
-0.20603950321674347,
0.08156785368919373
],
[
0.4602588415145874,
-0.011628439649939537,
-0.12276335060596466
],
[
-0.16900838911533356,
0.13786764442920685,
0.13387911021709442
],
[
-0.2181846648454666,
0.5254128575325012,
-0.13476790487766266
],
[
-0.1966780126094818,
0.05788300931453705,
-0.12288563698530197
],
[
-0.4050617218017578,
-0.1460869312286377,
0.10411126911640167
],
[
-0.2462923526763916,
0.11306530982255936,
0.12130233645439148
],
[
-0.24233950674533844,
0.08152981847524643,
-0.10501299798488617
],
[
-0.25723975896835327,
-0.00665250001475215,
0.07504218816757202
],
[
-0.12756715714931488,
-0.1430588662624359,
-0.10889381170272827
]
]
| null | [
[
-15.750879287719727,
0.32501399517059326,
0.02634900063276291
],
[
0.32501399517059326,
-19.167539596557617,
-0.017965000122785568
],
[
0.02634900063276291,
-0.017965000122785568,
-13.335602760314941
]
]
| true | null | null | -88.678139 | null | 0.309538 | 0.584659 | {"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 | 2024-08-16T14:15:48 | 6659436648400808551461088678755094665957325707608073814284421373855888524331669561103018008425669629440174235741684133848353078138918740087620397896847070 | PO_6659436648400808551461088 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | null | [
"Pt_iter1_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_elastic_B222_dist03_0_4"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 4030981102448903881481226346380771329139482527207295378780437527035465118740124992272447920123585447007713053696601838069590350630429011473663323934295783 | CO_4030981102448903881481226 | 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
]
]
| [
[
0.07557500153779984,
0.03482399880886078,
0.04607599973678589
],
[
0.129938006401062,
0.05782800167798996,
4.136189937591553
],
[
0.09705200046300888,
4.063436985015869,
0.10857000201940536
],
[
0.054388001561164856,
3.936099052429199,
4.031123161315918
],
[
3.996803045272827,
0.08147300034761429,
0.09077200293540955
],
[
3.9722371101379395,
0.007780000101774931,
4.011748790740967
],
[
4.1069440841674805,
3.9641239643096924,
0.038516998291015625
],
[
4.065184116363525,
4.015039920806885,
4.026350975036621
],
[
0.103753000497818,
1.9920639991760254,
2.032680034637451
],
[
0.15089499950408936,
1.9967609643936157,
5.966949939727783
],
[
0.12455999851226807,
6.00629186630249,
2.154402017593384
],
[
0.05039599910378456,
6.105569839477539,
5.996065139770508
],
[
4.0387091636657715,
2.0013608932495117,
2.0485548973083496
],
[
4.026309967041016,
1.9597480297088623,
5.9609599113464355
],
[
3.9893670082092285,
6.081271171569824,
2.04819393157959
],
[
3.989466905593872,
5.991527080535889,
6.02911376953125
],
[
2.0918240547180176,
0.1344819962978363,
2.0677030086517334
],
[
1.9469120502471924,
0.03332500159740448,
5.966672897338867
],
[
2.0585649013519287,
4.1390461921691895,
2.063055992126465
],
[
2.074208974838257,
4.001498222351074,
5.9928297996521
],
[
5.962396144866943,
0.07895100116729736,
2.1120100021362305
],
[
5.966558933258057,
0.059588998556137085,
6.006589889526367
],
[
6.04872989654541,
4.0426859855651855,
1.9990049600601196
],
[
5.97393798828125,
4.062744140625,
5.947218894958496
],
[
2.0163071155548096,
1.9528909921646118,
0.04679799824953079
],
[
1.9630719423294067,
2.031214952468872,
4.001755237579346
],
[
1.9821820259094238,
5.956737041473389,
7.949499130249023
],
[
1.971580982208252,
6.033523082733154,
3.9906198978424072
],
[
6.018721103668213,
1.9437350034713745,
0.023427000269293785
],
[
5.967165946960449,
1.982409954071045,
3.976564884185791
],
[
5.968324184417725,
6.031846046447754,
0.03696100041270256
],
[
6.023842811584473,
5.9884138107299805,
4.042088985443115
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2295505517193830769511080918875564471142561573867753667548318366765006726594641403009972535046376091372332098715052946093251126638943097099997589329914791 | 1 | VASP | DFT-PBE | null | [
[
5.498549938201904,
-5.50470495223999,
0.9259300231933594
],
[
5.072139739990234,
-4.632349967956543,
-2.598412275314331
],
[
7.525630474090576,
-1.135979413986206,
-3.62302565574646
],
[
8.93857192993164,
1.3663469552993774,
-0.46130481362342834
],
[
-0.25625738501548767,
-0.3706396818161011,
-0.3605736792087555
],
[
-0.34090256690979004,
0.02728297933936119,
0.2351999282836914
],
[
-1.0309449434280396,
0.03329655900597572,
0.021045859903097153
],
[
-1.013153314590454,
0.07252167910337448,
-0.5288829803466797
],
[
8.060006141662598,
0.7742184996604919,
-0.6155230402946472
],
[
5.770662307739258,
1.715207815170288,
1.107443928718567
],
[
4.754615306854248,
4.614096641540527,
-3.0790517330169678
],
[
5.522141456604004,
3.0954933166503906,
1.074000358581543
],
[
-0.6584250330924988,
1.0137033462524414,
-0.18215765058994293
],
[
-0.6442044973373413,
0.41358089447021484,
0.29961878061294556
],
[
0.02018648013472557,
-0.39511218667030334,
-0.12108483165502548
],
[
-0.4606935977935791,
-0.005090639926493168,
-0.07411140203475952
],
[
-0.07077793776988983,
-0.8663161993026733,
-0.14460305869579315
],
[
1.7605193853378296,
-0.5376476049423218,
0.6577072143554688
],
[
0.9573855996131897,
-1.2212212085723877,
-0.2575684189796448
],
[
0.10433837026357651,
0.07419311255216599,
0.256541907787323
],
[
-4.455343246459961,
-4.777632236480713,
-0.3578743636608124
],
[
-6.144898891448975,
-3.7297842502593994,
0.9150058031082153
],
[
-9.85396671295166,
-0.3011285364627838,
1.3363064527511597
],
[
-6.485649108886719,
-0.810416579246521,
2.9337565898895264
],
[
0.8138399124145508,
1.0572717189788818,
-0.08978413045406342
],
[
1.920449137687683,
0.4098905026912689,
-0.06332506239414215
],
[
0.8957685232162476,
0.3119477331638336,
0.042686861008405685
],
[
1.199282169342041,
-0.07194171845912933,
0.9326744675636292
],
[
-7.798194408416748,
2.73427677154541,
-0.47466418147087097
],
[
-8.534497261047363,
-0.36261335015296936,
0.9772840142250061
],
[
-4.287231922149658,
3.433217763900757,
1.3763542175292969
],
[
-6.77884578704834,
3.5760538578033447,
-0.05941687151789665
]
]
| null | [
[
74.23149108886719,
-0.24423299729824066,
-6.155029773712158
],
[
-0.24423299729824066,
83.85972595214844,
1.2074370384216309
],
[
-6.155029773712158,
1.2074370384216309,
96.88078308105469
]
]
| true | null | null | -168.151672 | null | 4.321791 | 9.948721 | {"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 | 2024-08-16T15:21:28 | 12804828109557309131535581966782119058647523156045616695946801663988618410647822598694953554297450330891380512266849691002372436209105653812961573139160457 | PO_1280482810955730913153558 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter0_T2100_0_mp-126_elastic_B222_dist03_2_10"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 692495565030991905251172567410159464820891874386823656176045395627173497294180659792558002751120757414753441225200016223905813589414186767092291635835203 | CO_6924955650309919052511725 | 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 | [
[
5.5235209465026855,
0,
0
],
[
2.761759042739868,
4.783508777618408,
0
],
[
1.3304680585861206,
2.3044381141662598,
9.541948318481445
]
]
| [
[
4.166574954986572,
1.7622950077056885,
0.9238889813423157
],
[
1.7248680591583252,
2.284069061279297,
5.601562023162842
],
[
1.6339160203933716,
1.7178499698638916,
1.4596790075302124
],
[
6.016162872314453,
4.255581855773926,
6.105567932128906
],
[
2.8922650814056396,
4.313817977905273,
1.2360639572143555
],
[
4.0424699783325195,
2.0201499462127686,
6.103536128997803
],
[
5.672094821929932,
3.934509038925171,
1.2371900081634521
],
[
3.2552480697631836,
4.728602886199951,
5.724691867828369
],
[
2.8380610942840576,
0.9411919713020325,
3.7688400745391846
],
[
4.009556770324707,
3.447906970977783,
8.601255416870117
],
[
7.413898944854736,
3.4462180137634277,
3.6010169982910156
],
[
8.3302583694458,
5.760272979736328,
8.307945251464844
],
[
5.652773857116699,
1.1782599687576294,
3.5445380210876465
],
[
6.904749870300293,
3.529381036758423,
8.434089660644531
],
[
4.4276251792907715,
3.4467849731445312,
3.4964849948883057
],
[
5.5869951248168945,
5.851693153381348,
8.189233779907227
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9139148682429055194759009359412270311109018975663560769095192172911930567773679305318715067618336507720300412680605425449014467155823707454666413041529855 | 1 | VASP | DFT-PBE | null | [
[
1.1022934913635254,
0.7143210768699646,
3.1321768760681152
],
[
-2.129042148590088,
-3.13393497467041,
4.303107261657715
],
[
-0.39300957322120667,
0.20932349562644958,
-1.0251394510269165
],
[
-2.3178961277008057,
1.6321120262145996,
-0.5085598230361938
],
[
-0.028229080140590668,
-0.8689609169960022,
-0.6699491739273071
],
[
4.195180416107178,
1.0589557886123657,
-0.04461351037025452
],
[
0.31362825632095337,
1.0776561498641968,
-0.5351005792617798
],
[
-0.06268955022096634,
-0.9328779578208923,
2.1333863735198975
],
[
2.084017038345337,
-0.7589936256408691,
-1.0642837285995483
],
[
0.20041191577911377,
-1.0240139961242676,
-2.3110313415527344
],
[
-1.9065663814544678,
2.570362091064453,
-3.8600990772247314
],
[
0.27093905210494995,
1.4655165672302246,
-0.04012008011341095
],
[
-0.8064188957214355,
0.08643822371959686,
-0.7997809648513794
],
[
0.33922484517097473,
-1.8346991539001465,
-0.7305903434753418
],
[
0.5440676212310791,
-0.4818885922431946,
0.6524472236633301
],
[
-1.405882477760315,
0.22072963416576385,
1.36817467212677
]
]
| null | [
[
20.321504592895508,
-2.0118660926818848,
-1.351943016052246
],
[
-2.0118660926818848,
20.079557418823242,
-3.035754919052124
],
[
-1.351943016052246,
-3.035754919052124,
23.1297607421875
]
]
| true | null | null | -91.954109 | null | 2.482452 | 5.733332 | {"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 | 2024-08-16T14:44:23 | 13317033882978743462468585290416109681225535605785894209758475846307530215784410218467332438571941618882380895914330934446792805773877516945107317164108008 | PO_1331703388297874346246858 | {"temperature": 2100, "hash": "7739915350941659843248639333245034062553678119419037812618590010142873298007621264278931474080904665183623776712785564838396272461145262389936574553808757", "id": "MD_7739915350941659843248639"} | MD_7739915350941659843248639 | null | [
"Pt_iter2_2_5COO2H3XeXwKrq0BOxP3lzWgNkUY_elastic_B222_dist03_11_2100_5"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 6758660187934326954386256495193255706199615939970620308899713189779127446846836738800359199418928246380310820566179520341279010629518005852193561396584710 | CO_6758660187934326954386256 | 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 |
Pt7 | Pt | A | [
78,
78,
78,
78,
78,
78,
78
]
| [
"Pt"
]
| [
1
]
| 1 | 7 | [
[
5.766907215118408,
0,
0
],
[
0,
5.766907215118408,
0
],
[
0,
0,
5.766907215118408
]
]
| [
[
1.474442958831787,
4.3734450340271,
4.343730926513672
],
[
2.9320790767669678,
2.836077928543091,
0.021998999640345573
],
[
1.4228379726409912,
1.527413010597229,
1.519739031791687
],
[
0.006730999797582626,
0.02956799976527691,
0.032040998339653015
],
[
4.398273944854736,
4.276498794555664,
1.4923549890518188
],
[
0.10601100325584412,
2.995419979095459,
2.9397010803222656
],
[
4.340741157531738,
1.4513720273971558,
4.408590793609619
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11146952986190908728223634087379480063308626154623427632411066081882112473224947151425122742654839181327899537313019807806428316404445129003692320538401505 | 1 | VASP | DFT-PBE | null | [
[
0.6978635787963867,
0.3386956751346588,
1.0137505531311035
],
[
-0.6371555924415588,
0.7269309163093567,
0.3230745792388916
],
[
-0.033609189093112946,
-0.4185243844985962,
-0.6107861399650574
],
[
0.3454117178916931,
-0.1989576667547226,
0.4021141231060028
],
[
-0.27836278080940247,
0.08491431921720505,
-0.659429669380188
],
[
-0.7926827073097229,
-0.7692832946777344,
0.4605376720428467
],
[
0.6983686685562134,
0.23660732805728912,
-0.9289266467094421
]
]
| null | [
[
-2.6316640377044678,
-2.1383841037750244,
0.5106620192527771
],
[
-2.1383841037750244,
-2.794708013534546,
1.9335050582885742
],
[
0.5106620192527771,
1.9335050582885742,
-2.36724591255188
]
]
| true | null | null | -33.024651 | null | 0.958091 | 1.276487 | {"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 | 2024-08-16T14:39:37 | 4203742829053385021410176378179419180227364249442352226224186595551586662225938661877503370943078122938045322208596564089589606204547560412029071727848568 | PO_4203742829053385021410176 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | null | [
"Pt_iter1_4_diamond_vacancies_Vac_0_5"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 6160337778390222352019155134685638912147190897687536994076950592690171030964137102518141523675732467277624427640111680691990775578864500634469087379777275 | CO_6160337778390222352019155 | 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,
10.33960247039795
]
]
| [
[
0.0596579983830452,
0.05078500136733055,
0.06226800009608269
],
[
0.07679799944162369,
0.07247299700975418,
3.9756479263305664
],
[
0.029114000499248505,
4.067802906036377,
0.03652999922633171
],
[
0.06435699760913849,
4.037295818328857,
4.04075813293457
],
[
4.0397047996521,
0.0998699963092804,
0.022935999557375908
],
[
4.001392841339111,
0.028968999162316322,
3.987334966659546
],
[
4.064220905303955,
3.9967660903930664,
0.08754400163888931
],
[
4.011186122894287,
4.002843856811523,
4.013682842254639
],
[
0.0653500035405159,
2.075819969177246,
2.00258207321167
],
[
0.1004600003361702,
2.050112009048462,
6.010149002075195
],
[
0.054868001490831375,
5.9852190017700195,
2.0603559017181396
],
[
0.10667700320482254,
5.975996971130371,
6.048564910888672
],
[
4.062540054321289,
2.0037379264831543,
2.039621114730835
],
[
4.012269020080566,
2.087980031967163,
5.981715202331543
],
[
3.9874589443206787,
6.021975040435791,
2.029242992401123
],
[
4.035277843475342,
5.967421054840088,
6.028807163238525
],
[
2.0404930114746094,
0.06124899908900261,
2.0224459171295166
],
[
1.999197006225586,
0.04244299978017807,
6.062534809112549
],
[
2.0100579261779785,
3.9951179027557373,
2.0402379035949707
],
[
2.0443780422210693,
4.049368858337402,
6.048783779144287
],
[
5.935810089111328,
0.09693799912929535,
2.022439956665039
],
[
5.971245765686035,
0.09694500267505646,
6.032683849334717
],
[
6.014678001403809,
4.021702766418457,
2.035106897354126
],
[
6.043004989624023,
4.048585891723633,
5.985813140869141
],
[
2.074471950531006,
2.0843029022216797,
0.04915500059723854
],
[
2.026810884475708,
2.081583023071289,
4.036455154418945
],
[
2.0847930908203125,
6.009077072143555,
0.05951499938964844
],
[
2.0404489040374756,
5.978683948516846,
4.039953231811523
],
[
5.9927167892456055,
2.06653094291687,
0.04222799837589264
],
[
5.980222225189209,
2.0670230388641357,
4.046037197113037
],
[
5.952047824859619,
6.011238098144531,
0.025554999709129333
],
[
5.9315972328186035,
5.992969036102295,
4.059148788452148
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1875429302259215368171797598813980406747199681985044877984855043703028880493069220226643654189941887180159663351304160208564328872180779136422928909484498 | 1 | VASP | DFT-PBE | null | [
[
24.26061248779297,
22.955535888671875,
-8.589213371276855
],
[
22.805513381958008,
23.381610870361328,
1.9707390069961548
],
[
6.709146499633789,
-0.9548271298408508,
-4.738369941711426
],
[
9.982748031616211,
-0.474139541387558,
-0.8554129600524902
],
[
-1.3589836359024048,
6.564214706420898,
-4.289039134979248
],
[
-1.4409871101379395,
11.010697364807129,
2.4862215518951416
],
[
-0.742917537689209,
-0.21697838604450226,
-0.36136820912361145
],
[
-0.43561941385269165,
-0.1554889976978302,
-0.037944238632917404
],
[
9.42123794555664,
-0.8241459131240845,
0.7965711355209351
],
[
5.766271591186523,
0.25087663531303406,
4.084177017211914
],
[
22.963191986083984,
-23.30480194091797,
-0.8557417988777161
],
[
17.011032104492188,
-17.223791122436523,
7.607181549072266
],
[
-1.116098165512085,
1.0452841520309448,
0.0032891000155359507
],
[
-0.4627271294593811,
-0.002609659917652607,
0.3864539861679077
],
[
-0.17091992497444153,
-11.157439231872559,
-1.639294981956482
],
[
-1.3273035287857056,
-5.133686542510986,
3.8113279342651367
],
[
-0.42269930243492126,
10.141644477844238,
0.39509159326553345
],
[
2.760356903076172,
6.341050624847412,
3.6523544788360596
],
[
0.8161770701408386,
-0.004453029949218035,
-0.258020281791687
],
[
0.4864791929721832,
-0.5807464718818665,
0.2502135634422302
],
[
-22.080101013183594,
23.254199981689453,
-0.054963648319244385
],
[
-17.670793533325195,
18.585372924804688,
7.792970657348633
],
[
-10.389290809631348,
-0.40694692730903625,
0.2112051546573639
],
[
-7.286436080932617,
-1.6222734451293945,
5.555111408233643
],
[
0.11179065704345703,
0.15114648640155792,
-0.27813413739204407
],
[
0.5662670135498047,
-0.22778326272964478,
0.031486209481954575
],
[
-0.12276188284158707,
-6.435817241668701,
-4.805347919464111
],
[
0.2621489465236664,
-9.053762435913086,
0.4822893738746643
],
[
-5.788122653961182,
-0.06625734269618988,
-4.802793025970459
],
[
-8.546134948730469,
-0.2145850509405136,
-0.1581634283065796
],
[
-22.88629913330078,
-22.63458824157715,
-9.073460578918457
],
[
-21.674678802490234,
-22.986936569213867,
1.2813572883605957
]
]
| null | [
[
298.2655029296875,
6.688605785369873,
-0.06419099867343903
],
[
6.688605785369873,
288.64337158203125,
3.4369900226593018
],
[
-0.06419099867343903,
3.4369900226593018,
207.71141052246094
]
]
| true | null | null | -126.636238 | null | 12.442537 | 34.486353 | {"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 | 2024-08-16T14:34:50 | 9586931180380371529137475562499440689896195197860358032015285832398694688244075437615004693198344762499810519761610677860941476384754578765517893523993078 | PO_9586931180380371529137475 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter0_T525_0_mp-126_elastic_B222_dist03_4_21"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 13272042416526948542266410853927867136256269736734401268825299638100914045720628029356263155782276865784160806911993641537109320794889682938821255916415971 | CO_1327204241652694854226641 | 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,
7.953539848327637,
0
],
[
0,
0,
7.953539848327637
]
]
| [
[
0.24622400104999542,
0.04790300130844116,
0.018053999170660973
],
[
0.23053300380706787,
0.06002800166606903,
4.046894073486328
],
[
0.1849299967288971,
4.135705947875977,
0.05833800137042999
],
[
0.21933700144290924,
4.116289138793945,
3.97735595703125
],
[
4.026097774505615,
0.10588700324296951,
0.011913999915122986
],
[
3.9775309562683105,
0.07873199880123138,
4.11677885055542
],
[
4.001420974731445,
4.001166820526123,
0.040748000144958496
],
[
4.0543742179870605,
4.014880180358887,
4.0502119064331055
],
[
0.1419849991798401,
2.0204579830169678,
2.014784097671509
],
[
0.20009100437164307,
1.994778037071228,
6.065873146057129
],
[
0.358489990234375,
6.121294975280762,
2.0932939052581787
],
[
0.1841530054807663,
6.026285171508789,
5.981712818145752
],
[
4.1012749671936035,
2.002017021179199,
2.0385570526123047
],
[
3.9396979808807373,
2.065757989883423,
6.10512113571167
],
[
4.050229072570801,
6.099353790283203,
2.0774590969085693
],
[
4.029908180236816,
6.006040096282959,
5.992062091827393
],
[
2.126451015472412,
7.9026570320129395,
2.1286299228668213
],
[
2.1145029067993164,
0.06495899707078934,
6.08853816986084
],
[
2.0769119262695312,
3.990684986114502,
1.9849259853363037
],
[
1.90528404712677,
3.991481065750122,
6.027087211608887
],
[
5.930549144744873,
0.02741999924182892,
2.0332140922546387
],
[
5.835752010345459,
0.05816600099205971,
6.001748085021973
],
[
5.855638027191162,
3.9979770183563232,
2.0035290718078613
],
[
5.840332984924316,
3.9851460456848145,
6.053372859954834
],
[
2.009089946746826,
1.9937479496002197,
0.10400799661874771
],
[
2.0125410556793213,
2.001307964324951,
4.109358787536621
],
[
2.0128519535064697,
6.018890857696533,
0.11467800289392471
],
[
1.9756170511245728,
5.92510986328125,
3.892091989517212
],
[
5.925723075866699,
2.0372390747070312,
0.04709000140428543
],
[
5.945076942443848,
2.1486570835113525,
4.0533342361450195
],
[
5.801785945892334,
5.991631984710693,
0.10279300063848495
],
[
5.832176208496094,
6.063715934753418,
3.9527950286865234
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11648937407530509266481789421241450491631542069305073302108922481420317436519843950615660608437770016886259456092609142710082895363318053324440052534031025 | 1 | VASP | DFT-PBE | null | [
[
2.0195255279541016,
-1.1286109685897827,
0.20345474779605865
],
[
2.5102367401123047,
0.3063516318798065,
0.7793580293655396
],
[
3.2961666584014893,
-1.270174264907837,
0.1720927655696869
],
[
2.0990540981292725,
-1.1036430597305298,
0.34395137429237366
],
[
-0.568127453327179,
-0.7829630970954895,
0.8408924341201782
],
[
-0.195354625582695,
0.29687073826789856,
-0.485283762216568
],
[
-1.2405130863189697,
0.2565760016441345,
0.11355607956647873
],
[
-1.5591676235198975,
0.034294191747903824,
-0.13846537470817566
],
[
5.225174427032471,
0.067950040102005,
0.9265843629837036
],
[
3.236405849456787,
0.3053993284702301,
-0.6690788269042969
],
[
-1.463475227355957,
-2.1781351566314697,
-2.3457109928131104
],
[
2.3016600608825684,
0.19448347389698029,
0.2800213396549225
],
[
-1.7043726444244385,
-0.2498641163110733,
0.4879089593887329
],
[
-0.045512888580560684,
0.19064512848854065,
-0.8137218952178955
],
[
-1.0888407230377197,
-1.1147634983062744,
-0.5640541911125183
],
[
-1.4028661251068115,
-0.36329415440559387,
0.04661839082837105
],
[
1.0928276777267456,
2.973825216293335,
-0.7855406999588013
],
[
0.03376733139157295,
-0.8491339087486267,
-0.6922990083694458
],
[
1.009200096130371,
-0.6462082266807556,
0.34307417273521423
],
[
2.2284295558929443,
0.5616114139556885,
-0.08392328023910522
],
[
-4.091379642486572,
0.338621586561203,
-0.04292204976081848
],
[
-2.6903140544891357,
-0.11280179768800735,
0.07040580362081528
],
[
-2.658442735671997,
1.7727081775665283,
0.5199511647224426
],
[
-2.2525291442871094,
0.6524448394775391,
-0.6924630403518677
],
[
1.0948617458343506,
0.7701041102409363,
0.4553842842578888
],
[
1.0906084775924683,
0.8001323938369751,
-1.0613410472869873
],
[
2.1454710960388184,
-0.011218779720366001,
-1.2116249799728394
],
[
3.730806827545166,
0.47012388706207275,
3.210857391357422
],
[
-4.077284812927246,
0.2646401822566986,
-0.18971288204193115
],
[
-3.8245630264282227,
-1.3536601066589355,
0.2885128855705261
],
[
-1.8826340436935425,
1.335323452949524,
-0.1950855255126953
],
[
-2.3689398765563965,
-0.42774859070777893,
0.8886052966117859
]
]
| null | [
[
110.23808288574219,
1.0826300382614136,
0.6620299816131592
],
[
1.0826300382614136,
97.75431060791016,
-0.13826300203800201
],
[
0.6620299816131592,
-0.13826300203800201,
98.40644073486328
]
]
| true | null | null | -185.650772 | null | 2.49373 | 5.30713 | {"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 | 2024-08-16T15:38:12 | 4619795344549687860214734722789030172549803924393572322020705247260666355551907646061684843885234189134237419674579754592006833882049183457082611233459021 | PO_4619795344549687860214734 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter0_T2100_0_mp-126_elastic_B222_dist03_1_21"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 2595659783716084446505693383949074281874893639589275424749498578135795784013118964302306582790099517638315783789769133108928608948875087858860569261697549 | CO_2595659783716084446505693 | 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 | [
[
8.845974922180176,
0,
0
],
[
0,
6.804595947265625,
0
],
[
0,
0,
5.454154014587402
]
]
| [
[
7.680781841278076,
1.9774450063705444,
0.7016209959983826
],
[
1.275560975074768,
1.611449956893921,
5.220415115356445
],
[
8.569743156433105,
4.543520927429199,
4.874553203582764
],
[
5.89131498336792,
3.778027057647705,
5.276852130889893
],
[
6.451298236846924,
6.160615921020508,
3.6066830158233643
],
[
3.0592429637908936,
0.748304009437561,
2.569628953933716
],
[
6.680343151092529,
6.256642818450928,
0.9761509895324707
],
[
0.2863689959049225,
6.7720417976379395,
1.802520990371704
],
[
4.214494228363037,
5.526202201843262,
4.409088134765625
],
[
2.127108097076416,
5.6346330642700195,
0.37565499544143677
],
[
2.1535298824310303,
3.2871038913726807,
1.6802630424499512
],
[
7.788392066955566,
1.478587031364441,
3.582029104232788
],
[
8.294760704040527,
4.346927165985107,
2.159001111984253
],
[
2.8360469341278076,
3.4042859077453613,
4.3521728515625
],
[
4.8162689208984375,
4.385157108306885,
2.240170955657959
],
[
4.0862250328063965,
1.3304070234298706,
5.260578155517578
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1484158625728353995900883180784436514563172086202636177059089908573145301372085409557673408751527761042087680842841258906370216311239048653633874583866043 | 1 | VASP | DFT-PBE | null | [
[
-0.4991820454597473,
0.44257745146751404,
0.6733112931251526
],
[
-0.08940795063972473,
-1.099213719367981,
-0.007707499898970127
],
[
0.0844985619187355,
-0.5097414255142212,
0.2071896642446518
],
[
0.44721195101737976,
-0.8823333978652954,
0.192379891872406
],
[
1.3644121885299683,
-0.6225830912590027,
-0.07580532878637314
],
[
-0.6998287439346313,
0.20159125328063965,
-0.22172817587852478
],
[
-0.4888981580734253,
-0.09620645642280579,
-0.9087644219398499
],
[
0.6084593534469604,
0.7855604887008667,
0.39565613865852356
],
[
-1.2830721139907837,
2.044703960418701,
0.6416378617286682
],
[
-0.4594689905643463,
-0.03487031161785126,
0.31019166111946106
],
[
0.5497907400131226,
-0.06744744628667831,
0.2358434945344925
],
[
0.7819775938987732,
1.2411189079284668,
-0.31747666001319885
],
[
-0.03621707856655121,
-1.011936068534851,
0.29629290103912354
],
[
-0.31759679317474365,
0.5981183052062988,
-0.8793199062347412
],
[
0.03946319967508316,
-0.19156597554683685,
-0.8907776474952698
],
[
-0.0023295399732887745,
-0.7977482676506042,
0.3490224778652191
]
]
| null | [
[
-21.173213958740234,
0.499889999628067,
-5.415305137634277
],
[
0.499889999628067,
-22.951126098632812,
-1.5754179954528809
],
[
-5.415305137634277,
-1.5754179954528809,
-25.981103897094727
]
]
| true | null | null | -87.011444 | null | 1.067989 | 2.497756 | {"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 | 2024-08-16T14:22:04 | 989698156865161828492850911953958625558663856412204897632371494687331605386158137322932452750337673961294863625476399355143762084595211121175811831190853 | PO_9896981568651618284928509 | {"temperature": 2100, "hash": "7739915350941659843248639333245034062553678119419037812618590010142873298007621264278931474080904665183623776712785564838396272461145262389936574553808757", "id": "MD_7739915350941659843248639"} | MD_7739915350941659843248639 | null | [
"Pt_iter3_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_elastic_B222_dist03_0_2100_5"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 5417957327053570907871589627570554159033069657524557212635904543993132026476117981296900528789062407789994262388571166870834275366470437244565261027698978 | CO_5417957327053570907871589 | 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
]
]
| [
[
0.09115699678659439,
0.12772999703884125,
0.10306499898433685
],
[
0.09719199687242508,
0.12595400214195251,
4.022716045379639
],
[
0.09114599972963333,
4.011703014373779,
0.07611899822950363
],
[
0.08000800013542175,
3.994774103164673,
4.032927989959717
],
[
4.00377082824707,
0.07352299988269806,
0.12005200237035751
],
[
4.0714430809021,
0.019858000800013542,
4.034646987915039
],
[
3.9880740642547607,
4.040146827697754,
0.0832739993929863
],
[
3.980660915374756,
4.0115861892700195,
4.060023784637451
],
[
0.06521499902009964,
2.071521043777466,
2.0589840412139893
],
[
0.09097699820995331,
2.0815858840942383,
5.950516223907471
],
[
0.12393700331449509,
5.957671165466309,
2.002713918685913
],
[
0.08962500095367432,
5.9996337890625,
5.935908794403076
],
[
4.026495933532715,
2.0718259811401367,
2.061168909072876
],
[
4.027632236480713,
2.0383429527282715,
5.969375133514404
],
[
4.064407825469971,
6.038414001464844,
2.0925769805908203
],
[
4.062375068664551,
5.945957183837891,
5.964424133300781
],
[
2.0298690795898438,
0.07463999837636948,
2.060180902481079
],
[
2.027189016342163,
0.07959199696779251,
5.935305118560791
],
[
2.0062310695648193,
4.074490070343018,
2.015471935272217
],
[
2.0106730461120605,
3.9925060272216797,
5.958481788635254
],
[
5.981925010681152,
0.0844929963350296,
2.005484104156494
],
[
5.908754825592041,
0.15076500177383423,
5.988850116729736
],
[
6.03718900680542,
3.9866669178009033,
2.019929885864258
],
[
5.944745063781738,
3.9889769554138184,
5.95310115814209
],
[
2.046168088912964,
2.078394889831543,
0.03294200077652931
],
[
1.9931299686431885,
2.034019947052002,
4.014252185821533
],
[
2.0066421031951904,
5.995287895202637,
0.04944799840450287
],
[
2.0057339668273926,
6.019965171813965,
4.054568767547607
],
[
5.952122211456299,
2.0201001167297363,
0.1125119999051094
],
[
5.975958824157715,
2.067068099975586,
4.042255878448486
],
[
5.9505181312561035,
5.98068380355835,
0.08954399824142456
],
[
6.025811195373535,
5.998293876647949,
4.062963962554932
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11249014926556292086627587357208713236371965565136850594990974019749748553424977962114522064838739156612364591601721711745224158596482987182344983280368804 | 1 | VASP | DFT-PBE | null | [
[
33.08670425415039,
31.661680221557617,
30.026432037353516
],
[
22.811765670776367,
25.64011573791504,
-3.5325350761413574
],
[
21.57944679260254,
-0.13458286225795746,
21.152942657470703
],
[
10.160330772399902,
0.4331350326538086,
-1.6230285167694092
],
[
-4.393396854400635,
22.043285369873047,
21.118152618408203
],
[
-2.7095389366149902,
12.011093139648438,
-0.46270322799682617
],
[
-0.9730052351951599,
-1.762324571609497,
10.20396614074707
],
[
-0.33240607380867004,
-0.18204393982887268,
-1.4355846643447876
],
[
11.136009216308594,
-0.8947007656097412,
0.8978047966957092
],
[
20.9406795501709,
0.19755418598651886,
-20.270153045654297
],
[
20.68035316467285,
-21.99924087524414,
3.3885369300842285
],
[
29.10889434814453,
-31.39409065246582,
-29.570409774780273
],
[
-0.9134345054626465,
0.2911969721317291,
0.5536612868309021
],
[
-1.4747071266174316,
0.9288238883018494,
-9.561458587646484
],
[
-2.62100887298584,
-12.312044143676758,
-0.20307928323745728
],
[
-3.7776286602020264,
-21.396461486816406,
-21.264057159423828
],
[
2.0224859714508057,
10.128181457519531,
0.19531449675559998
],
[
4.033234119415283,
26.541391372680664,
-22.732860565185547
],
[
1.4208450317382812,
-0.9433538317680359,
0.9691725373268127
],
[
1.9671721458435059,
0.9685172438621521,
-10.375486373901367
],
[
-20.986194610595703,
22.6729736328125,
4.524168491363525
],
[
-28.79097557067871,
31.07539939880371,
-32.60380554199219
],
[
-11.94476318359375,
1.1947089433670044,
1.9680601358413696
],
[
-22.322452545166016,
-0.10280828177928925,
-20.49781036376953
],
[
1.2587865591049194,
-0.8729543685913086,
11.18010425567627
],
[
1.56760835647583,
0.6274949312210083,
-0.8509446382522583
],
[
3.118741750717163,
-25.205018997192383,
25.234527587890625
],
[
2.3176093101501465,
-11.691393852233887,
-2.946280002593994
],
[
-21.00459098815918,
3.652343511581421,
21.752704620361328
],
[
-11.117502212524414,
0.08728709816932678,
-2.097222328186035
],
[
-29.758014678955078,
-35.08977508544922,
31.61035919189453
],
[
-24.090970993041992,
-26.174455642700195,
-4.748356819152832
]
]
| null | [
[
583.3294067382812,
3.4779651165008545,
2.0587069988250732
],
[
3.4779651165008545,
579.2640991210938,
-5.210452079772949
],
[
2.0587079524993896,
-5.210452079772949,
587.3515014648438
]
]
| true | null | null | -57.365635 | null | 23.167972 | 55.82156 | {"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 | 2024-08-16T14:15:20 | 7396767288917181864118015902699390906086945945342794957682611566600601050688919192813573096822423932652935397244463954646166065529106827647736819234663610 | PO_7396767288917181864118015 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter0_T525_0_mp-126_elastic_B222_dist03_7_13"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 11694121705969821700618511336269972032060475492384983442139043831920843260657530902770431357099815138083169990521431479131865107317853038958411702880568441 | CO_1169412170596982170061851 | 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
],
[
0,
0,
7.090400218963623
]
]
| [
[
0.00014699999883305281,
0.013779999688267708,
1.3511110544204712
],
[
0.019554000347852707,
6.7930169105529785,
4.09027099609375
],
[
6.783352851867676,
3.427051067352295,
1.3737499713897705
],
[
6.80076789855957,
3.4160449504852295,
4.098944187164307
],
[
3.4083681106567383,
6.794413089752197,
1.3562079668045044
],
[
3.4178318977355957,
0.017597999423742294,
4.081181049346924
],
[
3.4086060523986816,
3.4109079837799072,
1.363705039024353
],
[
3.3791470527648926,
3.3889639377593994,
4.098971843719482
],
[
1.683266043663025,
1.6966389417648315,
7.086118221282959
],
[
1.686400055885315,
1.6586799621582031,
2.7294061183929443
],
[
1.6960170269012451,
5.0944719314575195,
0.00825200043618679
],
[
1.7192720174789429,
5.115263938903809,
2.7247960567474365
],
[
5.113087177276611,
1.6869640350341797,
7.076638221740723
],
[
5.114211082458496,
1.6947489976882935,
2.725959062576294
],
[
5.1184611320495605,
5.0931501388549805,
7.0846781730651855
],
[
5.088277816772461,
5.13507604598999,
2.7461369037628174
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9782325180297212873088338673060048789077424380342437210583839798066286685770940853464045878186717117049607058456069529724892817288590874787982775029635782 | 1 | VASP | DFT-PBE | null | [
[
-0.030608510598540306,
-0.20305369794368744,
-0.6252070665359497
],
[
-0.07423195987939835,
-0.043609339743852615,
0.3671266734600067
],
[
0.16280809044837952,
-0.217836394906044,
-0.5595369338989258
],
[
0.046989839524030685,
0.013764469884335995,
0.2309170514345169
],
[
-0.02232455089688301,
0.14544086158275604,
-0.7713260054588318
],
[
-0.029194600880146027,
0.033703479915857315,
0.4471478760242462
],
[
-0.0487138107419014,
-0.1802442967891693,
-0.5598700642585754
],
[
0.016928670927882195,
-0.07912293821573257,
0.17719343304634094
],
[
0.06636425107717514,
0.10476353764533997,
-0.22962257266044617
],
[
0.09410292655229568,
0.5165292024612427,
0.53541499376297
],
[
-0.03935224935412407,
-0.020522190257906914,
-0.37937816977500916
],
[
-0.1272357851266861,
-0.11417563259601593,
0.6884430050849915
],
[
-0.0582149401307106,
0.0804385170340538,
-0.2258034646511078
],
[
-0.062383100390434265,
0.1790633648633957,
0.6013564467430115
],
[
-0.005174589809030294,
0.07133722305297852,
-0.25239086151123047
],
[
0.10985750705003738,
-0.2864750921726227,
0.5555832386016846
]
]
| null | [
[
-29.682756423950195,
-0.006905999965965748,
-0.0426269993185997
],
[
-0.006905999965965748,
-29.7177791595459,
-0.2387849986553192
],
[
-0.0426269993185997,
-0.2387859970331192,
-20.637033462524414
]
]
| true | null | null | -87.03241 | null | 0.486831 | 0.785236 | {"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 | 2024-08-16T14:58:42 | 6099805070213488249558203026483697171662011031632462390858955263812095776425149146742782061095980978905337025787288254649237328810028055131029754430693354 | PO_6099805070213488249558203 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | null | [
"Pt_iter1_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_elastic_B222_dist03_4_4"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 1607580835250193518665133409710272721708771744957811784833777092727959931221443119344212912589129049589203682273112908069110435017696674872124594482178511 | CO_1607580835250193518665133 | 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 | [
[
2.7601799964904785,
-4.7807698249816895,
0
],
[
2.7601799964904785,
4.7807698249816895,
0
],
[
0,
0,
6.66578483581543
]
]
| [
[
1.3824119567871094,
0.8047239780426025,
1.1407699584960938
],
[
1.396041989326477,
0.7871789932250977,
5.893819808959961
],
[
2.7395100593566895,
3.206960916519165,
1.157181978225708
],
[
2.7572569847106934,
3.198244094848633,
5.901628017425537
],
[
2.7659449577331543,
-1.601274013519287,
1.14267897605896
],
[
2.772902011871338,
-1.579285979270935,
5.887195110321045
],
[
4.146002769470215,
0.8050519824028015,
1.1486810445785522
],
[
4.1213459968566895,
0.7859920263290405,
5.901034832000732
],
[
1.3657089471817017,
-0.8001559972763062,
3.624650001525879
],
[
1.3703559637069702,
-0.8286179900169373,
1.7083640098571777
],
[
2.755866050720215,
1.5859190225601196,
3.6338469982147217
],
[
2.7742180824279785,
1.6034890413284302,
1.7057009935379028
],
[
2.7679319381713867,
-3.1987509727478027,
3.6174728870391846
],
[
2.768825054168701,
-3.1923930644989014,
1.7066349983215332
],
[
4.152606964111328,
-0.8056790232658386,
3.6246020793914795
],
[
4.125959873199463,
-0.7714030146598816,
1.7229989767074585
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11542633903084190666513281031549023660392150605563250503688478538343618202594021182588825122835100511834292281455803440052451956486458060418818491178705652 | 1 | VASP | DFT-PBE | null | [
[
2.2694077491760254,
-3.5756406784057617,
-21.829442977905273
],
[
-0.18434281647205353,
-0.08170773088932037,
-29.15949821472168
],
[
-3.1485531330108643,
-0.5760290026664734,
-24.026636123657227
],
[
0.31491586565971375,
-0.25270646810531616,
-28.565141677856445
],
[
0.732154905796051,
0.5257142782211304,
-24.278711318969727
],
[
-0.0701780691742897,
-0.19567672908306122,
-28.402923583984375
],
[
0.5725386142730713,
1.0904433727264404,
-24.45379066467285
],
[
0.10615172237157822,
0.13355420529842377,
-29.25652503967285
],
[
0.31094056367874146,
0.350177139043808,
28.92452049255371
],
[
2.313147783279419,
3.089982509613037,
22.454158782958984
],
[
-0.09465929865837097,
-0.32052740454673767,
27.797452926635742
],
[
-0.9604758024215698,
0.32333818078041077,
23.709653854370117
],
[
-0.20497295260429382,
0.11813586205244064,
29.647768020629883
],
[
0.04284035041928291,
0.18098962306976318,
23.690719604492188
],
[
0.050637658685445786,
-0.4464770257472992,
30.143892288208008
],
[
-2.050039768218994,
-0.36463621258735657,
23.60403060913086
]
]
| null | [
[
593.007080078125,
-1.0118210315704346,
-0.657597005367279
],
[
-1.0118210315704346,
583.1160888671875,
1.481402039527893
],
[
-0.657597005367279,
1.481402039527893,
616.39794921875
]
]
| true | null | null | 150.312088 | null | 26.316885 | 30.147241 | {"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 | 2024-08-16T14:49:55 | 1675770853745723535642488194253713196240544723269948079287029426722317459160400644401512497303493567592555953269622067627710047252557292902956361783290148 | PO_1675770853745723535642488 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | null | [
"Pt_iter1_2_5COO2H3XeXwKrq0BOxP3lzWgNkUY_elastic_B222_dist03_5_5"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 12398092270048508696170676956115046721148983368205311207938629371313279959568165010100068864578737620868623359312798265683875667093943855959189902087797285 | CO_1239809227004850869617067 | 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 | [
[
10.31375789642334,
0,
0
],
[
0,
7.93366003036499,
0
],
[
0,
0,
7.93366003036499
]
]
| [
[
0.008435999974608421,
0.04201500117778778,
7.90255880355835
],
[
0.06866200268268585,
7.90016508102417,
3.9674339294433594
],
[
10.258438110351562,
4.042877197265625,
0.03588699921965599
],
[
10.311413764953613,
4.008686065673828,
3.995371103286743
],
[
3.9937350749969482,
7.905498027801514,
7.917856216430664
],
[
4.020315170288086,
0.05289800092577934,
3.9407780170440674
],
[
3.994201898574829,
3.9928669929504395,
0.006575999781489372
],
[
3.9062929153442383,
3.929234027862549,
3.9938058853149414
],
[
10.268446922302246,
1.9702650308609009,
1.9752310514450073
],
[
10.278425216674805,
1.8561999797821045,
5.957479000091553
],
[
10.307159423828125,
5.924562931060791,
2.012722969055176
],
[
0.06356900185346603,
5.985753059387207,
5.944708824157715
],
[
4.003232002258301,
1.9421800374984741,
1.9454619884490967
],
[
4.006852149963379,
1.9645299911499023,
5.948960781097412
],
[
4.019755840301514,
5.919447898864746,
1.971801996231079
],
[
3.930699110031128,
6.045025825500488,
6.007130146026611
],
[
1.99092698097229,
7.901765823364258,
1.866665005683899
],
[
1.9800889492034912,
7.856144905090332,
6.00869607925415
],
[
1.910269021987915,
3.9296960830688477,
1.9974199533462524
],
[
2.0480289459228516,
3.8881630897521973,
6.003971099853516
],
[
5.884389877319336,
7.908670902252197,
1.9974080324172974
],
[
5.917692184448242,
0.04616900160908699,
5.949001789093018
],
[
5.9523420333862305,
3.913074016571045,
1.979248046875
],
[
5.909296035766602,
4.023400783538818,
5.904512882232666
],
[
1.8865560293197632,
2.0476510524749756,
7.898191928863525
],
[
2.005645990371704,
2.0245680809020996,
3.8986260890960693
],
[
2.0098419189453125,
5.968352794647217,
0.024230999872088432
],
[
2.0036399364471436,
5.97088098526001,
3.95809006690979
],
[
5.9672651290893555,
1.9944219589233398,
0.025536999106407166
],
[
5.929531097412109,
2.0028181076049805,
3.9894800186157227
],
[
5.960995197296143,
5.93824577331543,
0.025181999430060387
],
[
5.976571083068848,
5.975989818572998,
3.954874038696289
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6142118260701947215325064176271537080441502594715572407304916260398485276370954428877291335782525200870736332334071106302717584316012045175589739403310011 | 1 | VASP | DFT-PBE | null | [
[
-0.2271258383989334,
-0.39519238471984863,
0.398620069026947
],
[
0.20076479017734528,
0.32343971729278564,
-0.26305583119392395
],
[
0.3328751027584076,
-0.10333509743213654,
-0.2922912538051605
],
[
0.30742931365966797,
-0.2853637933731079,
0.26086798310279846
],
[
0.11589556187391281,
0.7720038294792175,
0.26923638582229614
],
[
-0.7404108643531799,
-0.5593056678771973,
0.18871726095676422
],
[
-0.006771869957447052,
-0.4370577931404114,
0.09583255648612976
],
[
0.6482433676719666,
0.7252362966537476,
-0.35136374831199646
],
[
0.2401214838027954,
-0.08633305132389069,
0.11695829778909683
],
[
0.3611517548561096,
0.5517454743385315,
-0.46681007742881775
],
[
0.18900780379772186,
0.2866246998310089,
-0.1362321972846985
],
[
-0.1341298669576645,
-0.5743650794029236,
0.11594066768884659
],
[
-0.43788573145866394,
0.42173877358436584,
-0.18923096358776093
],
[
-0.3619815707206726,
-0.0077662598341703415,
0.3507131338119507
],
[
-0.3677416443824768,
-0.10457243025302887,
0.46346738934516907
],
[
0.7384950518608093,
-1.0388495922088623,
-0.8774412274360657
],
[
-0.15031816065311432,
0.5409719944000244,
0.9736032485961914
],
[
0.18253296613693237,
1.3938299417495728,
-0.7242393493652344
],
[
0.49341216683387756,
0.42283084988594055,
-0.3805619180202484
],
[
-0.8598949313163757,
0.7523694038391113,
-0.37830018997192383
],
[
0.503680408000946,
0.1218729317188263,
-0.2554243206977844
],
[
0.243014857172966,
-0.2240796834230423,
0.12525831162929535
],
[
-0.21713928878307343,
0.2112080454826355,
0.17065219581127167
],
[
-0.17762528359889984,
0.06853870302438736,
0.158275306224823
],
[
0.5123600363731384,
-0.5057157874107361,
0.45359230041503906
],
[
-0.6041086316108704,
-0.8968160152435303,
0.48765507340431213
],
[
-0.5733371376991272,
-0.8976423144340515,
0.17391306161880493
],
[
0.2324390560388565,
-0.2752302289009094,
-0.13288302719593048
],
[
-0.16575439274311066,
-0.044338539242744446,
-0.16606247425079346
],
[
0.1594916135072708,
0.1640973538160324,
-0.17406462132930756
],
[
0.07517947256565094,
-0.052708949893713,
-0.1745474934577942
],
[
-0.5122847557067871,
-0.2679134011268616,
0.15888121724128723
]
]
| null | [
[
-14.901179313659668,
-0.020841000601649284,
-0.0751819983124733
],
[
-0.020841000601649284,
-28.931476593017578,
-0.0849749967455864
],
[
-0.0751819983124733,
-0.0849749967455864,
-28.795167922973633
]
]
| true | null | null | -180.314117 | null | 0.675979 | 1.581329 | {"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 | 2024-08-16T15:15:51 | 2283718364122113169047907994259469639913720340800422275790597995920212349882788814638720657939749723788118857664456342622473639589537597920113244556508227 | PO_2283718364122113169047907 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter1_0_mp-126_elastic_B222_dist03_0_2"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 3780197524713790798312516337071614560906688654714842787548147723640922967967928030373001246142542097166484363686091279222861303351164680490136479596928712 | CO_3780197524713790798312516 | 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,
10.33960247039795
]
]
| [
[
0.15956999361515045,
0.23027999699115753,
0.011376000009477139
],
[
0.21472999453544617,
0.15329499542713165,
4.070496082305908
],
[
0.07631099969148636,
3.9722540378570557,
10.300644874572754
],
[
0.1649080067873001,
4.05157995223999,
4.040688991546631
],
[
4.025611877441406,
0.11325699836015701,
10.321139335632324
],
[
4.003429889678955,
0.11677300184965134,
3.9791109561920166
],
[
4.016759872436523,
4.014214992523193,
0.042176999151706696
],
[
3.996526002883911,
4.01564884185791,
4.01748514175415
],
[
0.005493999924510717,
1.9758410453796387,
2.0443310737609863
],
[
0.09124500304460526,
2.0366499423980713,
6.058446884155273
],
[
0.18163999915122986,
5.899480819702148,
2.082443952560425
],
[
0.1439650058746338,
5.924781799316406,
6.0530571937561035
],
[
4.080524921417236,
1.947613000869751,
2.062411069869995
],
[
4.017879009246826,
2.049410104751587,
5.915386199951172
],
[
3.993717908859253,
5.946813106536865,
2.052211046218872
],
[
4.0032830238342285,
5.945696830749512,
6.036653995513916
],
[
2.0212318897247314,
0.1420920044183731,
2.0566320419311523
],
[
1.9949519634246826,
0.0459120012819767,
6.089144229888916
],
[
2.0778279304504395,
4.047386169433594,
2.0213449001312256
],
[
2.06569504737854,
4.035559177398682,
6.016613006591797
],
[
5.8887481689453125,
0.17888300120830536,
2.1074419021606445
],
[
5.880299091339111,
0.16064299643039703,
6.0963897705078125
],
[
5.961483955383301,
4.004327774047852,
2.0151259899139404
],
[
5.939644813537598,
4.0590620040893555,
6.030706882476807
],
[
2.0522210597991943,
2.0015370845794678,
0.06781099736690521
],
[
2.059096097946167,
2.113490104675293,
4.002190113067627
],
[
2.0339300632476807,
5.992362976074219,
0.08284399658441544
],
[
2.085810899734497,
5.977295875549316,
4.044715881347656
],
[
6.011590003967285,
1.9979809522628784,
0.004982999991625547
],
[
5.933285236358643,
2.085299015045166,
4.070559024810791
],
[
5.908164024353027,
5.9464921951293945,
0.02840700000524521
],
[
5.9054951667785645,
5.897119045257568,
4.045481204986572
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6461245293746435120719558385458232825895276939248058948660622728200338584789449025814627693758007588648361340259301975500898715967803021052507263791422473 | 1 | VASP | DFT-PBE | null | [
[
8.967801094055176,
4.470986843109131,
-4.689572811126709
],
[
7.793044567108154,
11.263837814331055,
1.017836570739746
],
[
4.850803852081299,
0.5557917952537537,
-2.8255414962768555
],
[
6.6169843673706055,
-2.050161600112915,
0.16495801508426666
],
[
-1.2326979637145996,
4.612318992614746,
-2.8247170448303223
],
[
-0.3398318588733673,
7.736269950866699,
2.4897356033325195
],
[
-0.5350945591926575,
-0.7609874606132507,
-0.2686927020549774
],
[
-0.2467658370733261,
-0.4554634988307953,
0.009456990286707878
],
[
10.562859535217285,
4.149066925048828,
0.3306789696216583
],
[
5.021030426025391,
1.6295077800750732,
3.253603219985962
],
[
8.56950855255127,
-9.477925300598145,
-2.516035556793213
],
[
7.776555061340332,
-9.665560722351074,
5.529821395874023
],
[
-1.8606054782867432,
2.4894917011260986,
-0.9694077968597412
],
[
-1.0606878995895386,
0.5058513283729553,
1.1155846118927002
],
[
-0.45578381419181824,
-7.250596046447754,
-2.0171353816986084
],
[
-0.8798991441726685,
-4.311768054962158,
2.7791643142700195
],
[
1.6157641410827637,
7.857877731323242,
-0.5239100456237793
],
[
2.7014319896698,
6.281144142150879,
3.8163490295410156
],
[
0.20890182256698608,
-1.5181804895401,
-0.5811904668807983
],
[
0.4600493311882019,
-0.863893449306488,
0.6681406497955322
],
[
-10.182611465454102,
5.634864330291748,
-1.7703431844711304
],
[
-8.845342636108398,
8.473176002502441,
4.806474685668945
],
[
-6.920359134674072,
-0.46735525131225586,
-0.31361067295074463
],
[
-4.617092132568359,
-1.8988709449768066,
3.1697144508361816
],
[
1.014125943183899,
1.4018049240112305,
-0.22657428681850433
],
[
0.19388481974601746,
0.05363631993532181,
0.30078306794166565
],
[
0.7401513457298279,
-5.396920680999756,
-3.651590585708618
],
[
0.9356580972671509,
-8.452954292297363,
0.37167808413505554
],
[
-7.7848405838012695,
2.971421241760254,
-4.245997428894043
],
[
-6.195736885070801,
0.6425561308860779,
0.6790747046470642
],
[
-6.700314998626709,
-8.860795974731445,
-4.1289238929748535
],
[
-10.170520782470703,
-9.2982177734375,
1.0502175092697144
]
]
| null | [
[
227.7102813720703,
2.18607497215271,
0.49932101368904114
],
[
2.18607497215271,
228.21865844726562,
1.4579089879989624
],
[
0.49932101368904114,
1.4579089879989624,
150.02743530273438
]
]
| true | null | null | -151.064911 | null | 7.164503 | 13.82025 | {"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 | 2024-08-16T14:45:15 | 8354063850452715884245185809642272705243872623130620086544279960036967836716145177291967596931904566760606104832377517878500529495084826631006662863757073 | PO_8354063850452715884245185 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter0_T2100_0_mp-126_elastic_B222_dist03_4_21"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 4229985553757022752673971585472061854996860264017751237209609167783931553576084168616928757663375339061741402699331165393147944924459917984257781063221954 | CO_4229985553757022752673971 | 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 | [
[
4.763216972351074,
0,
0
],
[
0,
6.804595947265625,
0
],
[
0,
0,
5.454154014587402
]
]
| [
[
0.6629070043563843,
6.668690204620361,
1.4597150087356567
],
[
0.8140990138053894,
0.2562119960784912,
3.8969531059265137
],
[
0.723006010055542,
3.6303598880767822,
1.2548609972000122
],
[
0.79408198595047,
3.2112679481506348,
4.310688018798828
],
[
3.0680949687957764,
6.580638885498047,
1.591802954673767
],
[
3.2083919048309326,
0.1081480011343956,
3.98929500579834
],
[
3.126708984375,
3.580718994140625,
1.1952389478683472
],
[
3.14998197555542,
3.1867311000823975,
4.215392112731934
],
[
2.020616054534912,
1.4431220293045044,
0.1656779944896698
],
[
1.9106040000915527,
1.8968850374221802,
2.5789289474487305
],
[
1.945734977722168,
5.309370040893555,
5.35457181930542
],
[
1.9666930437088013,
4.934175968170166,
2.882072925567627
],
[
4.366764068603516,
1.5389900207519531,
0.07856699824333191
],
[
4.321939945220947,
1.8630290031433105,
2.5478320121765137
],
[
4.3755950927734375,
5.231301784515381,
5.233036041259766
],
[
4.372354030609131,
4.99712610244751,
2.8785929679870605
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11048197689938962507370562004120398326923159847784827366466489451006089863067268442909780329360351711168979531069399674172706706221355962011131464645017705 | 1 | VASP | DFT-PBE | null | [
[
1.5250110626220703,
-0.21845297515392303,
0.536694347858429
],
[
0.4083712697029114,
-3.6445505619049072,
0.7992809414863586
],
[
1.3435066938400269,
-2.191845655441284,
-0.2759847939014435
],
[
0.006632769946008921,
1.3472288846969604,
-2.4383654594421387
],
[
1.2120686769485474,
2.527316093444824,
-2.759336233139038
],
[
-1.675941824913025,
1.1492751836776733,
-1.1923030614852905
],
[
-0.3969087302684784,
-0.9068375825881958,
0.5749940872192383
],
[
0.6554954051971436,
2.2107086181640625,
-0.34917256236076355
],
[
-1.488197684288025,
2.7700815200805664,
0.6319778561592102
],
[
2.295884132385254,
-0.025966690853238106,
-0.8660399913787842
],
[
1.4211875200271606,
-1.2789450883865356,
-1.4918407201766968
],
[
-0.466340035200119,
-0.5336709022521973,
1.8303148746490479
],
[
-0.12476447224617004,
0.6984954476356506,
2.4747707843780518
],
[
-1.6251616477966309,
0.056179821491241455,
0.11036811769008636
],
[
-2.1136960983276367,
0.3351895213127136,
3.0753517150878906
],
[
-0.9769718647003174,
-2.294372081756592,
-0.6604365110397339
]
]
| null | [
[
297.2537841796875,
0.17332099378108978,
-0.6381940245628357
],
[
0.17332099378108978,
226.77235412597656,
1.0515069961547852
],
[
-0.6381930112838745,
1.0515069961547852,
242.32421875
]
]
| true | null | null | -56.929604 | null | 2.568901 | 3.93324 | {"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 | 2024-08-16T15:26:41 | 8705257921256801721857729696525019464623776696486234984373493028651839058634352443444778728503203743767041190128409234458961147712959135255025940764231135 | PO_8705257921256801721857729 | {"temperature": 525, "hash": "12101497656975173098875184047855931446224718436092089661545130442223057798317910340368506192847432000730306899114793466510119978060564034489577350941692128", "id": "MD_1210149765697517309887518"} | MD_1210149765697517309887518 | null | [
"Pt_iter3_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_elastic_B222_dist03_1_525_9"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 4129264586461541262370179108739016440133895438871434384562384413179294939263900412889060554313054565514422100698931620080522806081791870485857214545784044 | CO_4129264586461541262370179 | 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 | [
[
6.251200199127197,
0,
0
],
[
-2.327791929244995,
4.221840858459473,
0
],
[
0,
0,
9.522549629211426
]
]
| [
[
0.8885830044746399,
2.353576898574829,
0.5982739925384521
],
[
2.198637008666992,
1.1343439817428589,
6.75626277923584
],
[
2.437005043029785,
0.5568310022354126,
1.6442639827728271
],
[
1.2624119520187378,
3.033137083053589,
5.302221775054932
],
[
4.413331985473633,
2.5774970054626465,
1.6686739921569824
],
[
-0.5395640134811401,
1.0563570261001587,
5.2152099609375
],
[
5.020071029663086,
0.25371500849723816,
0.4926680028438568
],
[
3.806173086166382,
3.106410026550293,
6.53488302230835
],
[
3.281008005142212,
1.5995639562606812,
4.123169898986816
],
[
1.5005500316619873,
3.453155040740967,
7.789496898651123
],
[
2.4090020656585693,
3.908396005630493,
3.1110970973968506
],
[
3.4397900104522705,
1.8261539936065674,
8.829644203186035
],
[
0.19226500391960144,
1.7619349956512451,
3.0124080181121826
],
[
-0.24308499693870544,
1.226477026939392,
7.8071818351745605
],
[
-1.065932035446167,
3.629396915435791,
4.413492202758789
],
[
-1.1839200258255005,
3.9259090423583984,
8.881447792053223
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1510511320152972444775252929539127768105659196191943041439298768922926668388513707327796930950286116186222098936511567236286161099342597603794013213977232 | 1 | VASP | DFT-PBE | null | [
[
-0.6471455693244934,
0.32941433787345886,
-0.18980175256729126
],
[
-0.6778525114059448,
-3.306215763092041,
-1.743421196937561
],
[
0.06478200852870941,
-0.5532071590423584,
0.9723098278045654
],
[
0.2120617926120758,
1.2505024671554565,
-0.8113579750061035
],
[
-0.6601853370666504,
1.0849902629852295,
0.566070556640625
],
[
-1.6447646617889404,
0.10352522879838943,
2.3393607139587402
],
[
0.9166979789733887,
-1.303520917892456,
1.6275691986083984
],
[
1.5314723253250122,
-0.5066353678703308,
-0.11010132730007172
],
[
-0.8982407450675964,
-0.3905954957008362,
-0.016747770830988884
],
[
-0.803856372833252,
1.1997653245925903,
0.7778940796852112
],
[
-0.2838762700557709,
-0.7630962133407593,
-1.2917637825012207
],
[
-0.9511263966560364,
0.19388051331043243,
1.115748405456543
],
[
2.609527349472046,
0.19341066479682922,
-1.5927739143371582
],
[
-3.4629952907562256,
4.16780424118042,
-2.012397289276123
],
[
0.22513346374034882,
1.0057313442230225,
-1.6209357976913452
],
[
4.470383167266846,
-2.70577335357666,
1.9903558492660522
]
]
| null | [
[
19.423948287963867,
-7.997031211853027,
2.966219902038574
],
[
-7.997031211853027,
21.618614196777344,
-8.374751091003418
],
[
2.966219902038574,
-8.374751091003418,
31.617252349853516
]
]
| true | null | null | -92.295128 | null | 2.331516 | 5.780369 | {"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 | 2024-08-16T14:42:18 | 4754132620815528160654772426910998556880535746566723618430158641260130917578507794943598394317907038135915753501905985237175726351292985690035620243308206 | PO_4754132620815528160654772 | {"temperature": 2100, "hash": "7739915350941659843248639333245034062553678119419037812618590010142873298007621264278931474080904665183623776712785564838396272461145262389936574553808757", "id": "MD_7739915350941659843248639"} | MD_7739915350941659843248639 | null | [
"Pt_iter3_2_5COO2H3XeXwKrq0BOxP3lzWgNkUY_elastic_B222_dist03_7_2100_8"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 6879876531425451632748230692896395488784030382405269360726872987610535302289745242662098391726458892211370760892964450587023454279983340723212395785190975 | CO_6879876531425451632748230 | 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 | [
[
7.095664978027344,
0,
0
],
[
-1.952934980392456,
6.50978422164917,
0
],
[
0,
0,
5.481659889221191
]
]
| [
[
2.0406100749969482,
1.4518710374832153,
0.962244987487793
],
[
2.3952879905700684,
1.700186014175415,
3.592910051345825
],
[
2.840153932571411,
6.006674766540527,
2.1421010494232178
],
[
2.3620779514312744,
4.140059947967529,
3.7002689838409424
],
[
-0.09998899698257446,
2.988595962524414,
2.552501916885376
],
[
4.573040962219238,
1.8653919696807861,
1.9797780513763428
],
[
-0.010684999637305737,
1.067383050918579,
4.3973708152771
],
[
6.744017124176025,
0.6634320020675659,
1.5215009450912476
],
[
0.3052160143852234,
5.215879917144775,
1.381121039390564
],
[
0.13203300535678864,
5.796701908111572,
3.6897881031036377
],
[
2.8303608894348145,
3.9070229530334473,
0.6664329767227173
],
[
0.32459700107574463,
3.3992860317230225,
5.1432390213012695
],
[
4.559138774871826,
0.08362899720668793,
4.93795108795166
],
[
4.964747905731201,
2.618957996368408,
4.986857891082764
],
[
4.83790397644043,
4.44228982925415,
2.5419280529022217
],
[
-1.497459053993225,
5.428937911987305,
5.138957977294922
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3762616604247503958119355805754157332650672530553419164543826078819054641964445897520186875722658988163027061527036736806995785600171980985399776094880211 | 1 | VASP | DFT-PBE | null | [
[
1.0432984828948975,
-0.2486993968486786,
-0.5889255404472351
],
[
1.306013584136963,
0.11475583910942078,
0.3026840090751648
],
[
-3.4502146244049072,
-2.016990900039673,
0.9855147004127502
],
[
0.3926732540130615,
0.946773886680603,
-1.158337950706482
],
[
0.9152953624725342,
-0.3252839148044586,
0.0787687674164772
],
[
-1.995900273323059,
2.9045662879943848,
0.5681599378585815
],
[
-2.1175882816314697,
1.7015384435653687,
-2.4141685962677
],
[
3.4881887435913086,
0.013900550082325935,
-0.327553927898407
],
[
1.5188697576522827,
1.9103530645370483,
-1.4460153579711914
],
[
5.708908557891846,
-0.26581862568855286,
-2.1341552734375
],
[
0.8125520348548889,
-0.15709610283374786,
0.9587132334709167
],
[
0.49420076608657837,
0.3487314283847809,
1.0158107280731201
],
[
-0.4302096366882324,
-0.8604055643081665,
-0.2660233974456787
],
[
-1.4059765338897705,
1.2068129777908325,
-1.1138598918914795
],
[
0.20183439552783966,
0.4445333778858185,
0.37664932012557983
],
[
-6.481935024261475,
-5.717769145965576,
5.162634372711182
]
]
| null | [
[
29.697187423706055,
4.5673828125,
-9.948983192443848
],
[
4.5673828125,
56.82403564453125,
-3.111691951751709
],
[
-9.948983192443848,
-3.111691951751709,
29.588436126708984
]
]
| true | null | null | -88.314667 | null | 2.821544 | 10.067828 | {"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 | 2024-08-16T14:32:16 | 1883557039418756872615750680292143491718975628083690202975823224485446222681152748137161658546500623001236340164741818585737236600164186846533660353264605 | PO_1883557039418756872615750 | {"temperature": 2100, "hash": "7739915350941659843248639333245034062553678119419037812618590010142873298007621264278931474080904665183623776712785564838396272461145262389936574553808757", "id": "MD_7739915350941659843248639"} | MD_7739915350941659843248639 | null | [
"Pt_iter2_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_elastic_B222_dist03_7_2100_8"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 5837544856026697264949757013490906705026851588182247160842419547738427541862406774501824905740096869991193174171159474045962987239643505175319813938283000 | CO_5837544856026697264949757 | 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,
4.428501129150391,
0
],
[
0,
0,
6.326429843902588
]
]
| [
[
1.5564850568771362,
1.7402080297470093,
1.5391809940338135
],
[
1.5500249862670898,
1.8201550245285034,
4.809408187866211
],
[
1.6280080080032349,
3.9782919883728027,
1.6186590194702148
],
[
1.53554105758667,
4.0571699142456055,
4.774250030517578
],
[
4.763829231262207,
1.8168020248413086,
1.4873850345611572
],
[
4.706589221954346,
1.896386981010437,
4.6718010902404785
],
[
4.758090972900391,
4.040318012237549,
1.6802910566329956
],
[
4.745664119720459,
4.085066795349121,
4.712802886962891
],
[
6.298154830932617,
0.6607030034065247,
0.029658999294042587
],
[
6.280285835266113,
0.6500430107116699,
3.12656307220459
],
[
0.032972998917102814,
2.8868820667266846,
0.12014699727296829
],
[
0.05923499912023544,
2.907910108566284,
3.1384830474853516
],
[
3.220315933227539,
0.7136620283126831,
0.020746000111103058
],
[
3.1719861030578613,
0.7613999843597412,
3.137346029281616
],
[
3.1688361167907715,
2.960460901260376,
6.270073890686035
],
[
3.135427951812744,
2.9831271171569824,
3.1482059955596924
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4476438201532905491297606107001887845979824403037476474750084106685058215957193081969279094883088378207934324639026885290277382222456598258485757517310072 | 1 | VASP | DFT-PBE | null | [
[
1.94159996509552,
1.9193662405014038,
0.9403892755508423
],
[
0.4347226619720459,
0.7985675930976868,
-1.9075809717178345
],
[
0.27465859055519104,
-0.0375928096473217,
-1.2548893690109253
],
[
0.8615201115608215,
-1.3951984643936157,
-0.48455533385276794
],
[
-1.7908145189285278,
1.3919601440429688,
2.8542659282684326
],
[
2.053830862045288,
-2.4147918224334717,
1.459566593170166
],
[
-1.6034079790115356,
-2.0984787940979004,
-2.466858386993408
],
[
1.0646367073059082,
0.4667574167251587,
1.4831651449203491
],
[
-0.674224317073822,
0.6202460527420044,
-2.2318215370178223
],
[
2.0951809883117676,
5.595931529998779,
1.920217752456665
],
[
-1.24455726146698,
1.1353354454040527,
-4.027987957000732
],
[
-0.39513927698135376,
-3.909168004989624,
1.1792837381362915
],
[
-1.2368202209472656,
1.6261309385299683,
-0.8576171398162842
],
[
-1.42549729347229,
1.041847586631775,
0.848512589931488
],
[
0.0682533010840416,
-2.1643142700195312,
1.1148083209991455
],
[
-0.4239659607410431,
-2.5763425827026367,
1.4310742616653442
]
]
| null | [
[
202.5605926513672,
0.4012109935283661,
1.890421986579895
],
[
0.4012109935283661,
452.3056640625,
-0.1593479961156845
],
[
1.890421986579895,
-0.1593479961156845,
200.3401641845703
]
]
| true | null | null | -46.500683 | null | 2.960907 | 6.276262 | {"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 | 2024-08-16T14:45:33 | 1939245172170693708033599693626037562714057486583871353699448642219995551825314806385804215381746059501296458526453746071790640299746430994416883134190964 | PO_1939245172170693708033599 | {"temperature": 525, "hash": "12101497656975173098875184047855931446224718436092089661545130442223057798317910340368506192847432000730306899114793466510119978060564034489577350941692128", "id": "MD_1210149765697517309887518"} | MD_1210149765697517309887518 | null | [
"Pt_iter3_3_C9BvrCuSR5pUZ9Ec1SBqSvCjV04O_elastic_B222_dist03_3_525_1"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 462039139446007805379720450553172555195397034153681216738493675386906102522063922539092359112539115395213921976431158862000450078248977550973835641805005 | CO_4620391394460078053797204 | 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 | [
[
8.845974922180176,
0,
0
],
[
0,
6.804595947265625,
0
],
[
0,
0,
5.454154014587402
]
]
| [
[
7.683472156524658,
1.9415760040283203,
0.7269899845123291
],
[
1.2281039953231812,
1.6433099508285522,
5.222766876220703
],
[
8.620464324951172,
4.486114025115967,
4.846271991729736
],
[
5.898425102233887,
3.7487270832061768,
5.256315231323242
],
[
6.429449081420898,
6.188413143157959,
3.6237449645996094
],
[
3.0248100757598877,
0.7049630284309387,
2.594377040863037
],
[
6.666468143463135,
6.236486911773682,
0.9775149822235107
],
[
0.3413049876689911,
6.801486015319824,
1.780480980873108
],
[
4.266377925872803,
5.530844211578369,
4.414254188537598
],
[
2.163628101348877,
5.738636016845703,
0.37104299664497375
],
[
2.1635489463806152,
3.3085780143737793,
1.6585919857025146
],
[
7.740484237670898,
1.443580985069275,
3.5906550884246826
],
[
8.271482467651367,
4.384644031524658,
2.190988063812256
],
[
2.8101890087127686,
3.417248010635376,
4.359745025634766
],
[
4.7796311378479,
4.411352157592773,
2.2583200931549072
],
[
4.123640060424805,
1.2553939819335938,
5.215322017669678
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12720729593123754093560909025338321049964503158466897894223953453238369653352370555370554012715731680630479640006439328356402323697934494072556588837332600 | 1 | VASP | DFT-PBE | null | [
[
-0.8391132950782776,
0.6926707029342651,
0.6475467681884766
],
[
0.15242767333984375,
-0.9151807427406311,
-0.21154627203941345
],
[
0.132915198802948,
-0.5763952732086182,
0.5585702657699585
],
[
0.5314891338348389,
-0.918512225151062,
0.35529735684394836
],
[
1.8982712030410767,
-0.8503280282020569,
-0.4338286817073822
],
[
-0.721581757068634,
0.2644389271736145,
-0.2726500928401947
],
[
-0.2714521884918213,
-0.19132697582244873,
-0.8455556035041809
],
[
0.018877269700169563,
0.5619767308235168,
0.7744686603546143
],
[
-2.442988634109497,
1.2846763134002686,
1.1886953115463257
],
[
-0.14629696309566498,
-0.4788784384727478,
0.13938398659229279
],
[
0.5577040910720825,
0.05875317007303238,
0.21305598318576813
],
[
1.1273020505905151,
1.727246642112732,
-0.29879873991012573
],
[
0.03678669035434723,
-0.7922810316085815,
-0.006559989880770445
],
[
0.08595418184995651,
0.6203773617744446,
-0.6974237561225891
],
[
0.14821256697177887,
-0.3821162283420563,
-1.3903170824050903
],
[
-0.2685895562171936,
-0.10495281219482422,
0.2794179320335388
]
]
| null | [
[
-19.640043258666992,
1.436089038848877,
-7.14565896987915
],
[
1.436089038848877,
-23.004436492919922,
-1.227895975112915
],
[
-7.14565896987915,
-1.227895975112915,
-25.492101669311523
]
]
| true | null | null | -86.738846 | null | 1.171671 | 3.005259 | {"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 | 2024-08-16T14:37:16 | 187785860371181702255154961653244210056121710571327388583482396918697003341815905182677087729716158131213290334303707132512031472787376591545319023299379 | PO_1877858603711817022551549 | {"temperature": 2100, "hash": "7739915350941659843248639333245034062553678119419037812618590010142873298007621264278931474080904665183623776712785564838396272461145262389936574553808757", "id": "MD_7739915350941659843248639"} | MD_7739915350941659843248639 | null | [
"Pt_iter3_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_elastic_B222_dist03_0_2100_4"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 2241383902097824950654373349449564090483658796099317127877609779862552303593806167584541710191050243404203907015663319525594353941166575459311939890217910 | CO_2241383902097824950654373 | 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 | [
[
5.520358085632324,
0,
0
],
[
-2.76017689704895,
4.7807722091674805,
0
],
[
1.3317979574203491,
2.3067409992218018,
9.522549629211426
]
]
| [
[
2.715522050857544,
1.7944539785385132,
1.3256800174713135
],
[
2.6575210094451904,
1.647218942642212,
6.075514793395996
],
[
1.3833140134811401,
4.07997989654541,
1.1472729444503784
],
[
1.2998650074005127,
4.012193202972412,
5.792483806610107
],
[
-0.09570600092411041,
1.5690280199050903,
1.0315450429916382
],
[
5.406242847442627,
1.5657039880752563,
5.842451095581055
],
[
-1.3128670454025269,
4.135128974914551,
1.3524940013885498
],
[
3.91874098777771,
4.028261184692383,
6.001057147979736
],
[
1.5720399618148804,
5.600319862365723,
3.397052049636841
],
[
1.4226100444793701,
5.38847017288208,
8.170162200927734
],
[
2.875472068786621,
3.106484889984131,
3.615396022796631
],
[
2.6478610038757324,
3.05828595161438,
8.467146873474121
],
[
-1.1712599992752075,
5.4879279136657715,
3.739074945449829
],
[
4.160861968994141,
5.5728230476379395,
8.477108001708984
],
[
0.22656099498271942,
3.1944429874420166,
3.4594430923461914
],
[
5.415369033813477,
3.1285459995269775,
8.286527633666992
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9535142975082148912320392023660896323046008603461753885420675574346566943955330048815984080136088286742313423085407626724116855160906406445904890701997832 | 1 | VASP | DFT-PBE | null | [
[
-0.20479410886764526,
-0.7327677011489868,
-0.7938045859336853
],
[
-0.286388635635376,
-0.392154335975647,
-0.19562625885009766
],
[
-0.7248683571815491,
-0.3671574294567108,
-0.41362887620925903
],
[
-1.3949382305145264,
-0.15642014145851135,
0.48468753695487976
],
[
0.5209108591079712,
1.6688092947006226,
0.7540532946586609
],
[
-0.21944591403007507,
1.3556933403015137,
0.28250110149383545
],
[
-0.27685990929603577,
-0.3576640486717224,
-0.5349120497703552
],
[
1.5123107433319092,
-0.4229627251625061,
0.5636820197105408
],
[
0.41132694482803345,
-0.18534059822559357,
0.8337252736091614
],
[
-0.2613609731197357,
0.8532987833023071,
0.6229735016822815
],
[
0.8653350472450256,
0.4310925006866455,
0.37556546926498413
],
[
1.4641852378845215,
0.3126277029514313,
-0.6490206718444824
],
[
-0.21750807762145996,
0.23995378613471985,
-0.5014801621437073
],
[
-0.34066736698150635,
-1.0997059345245361,
-0.5421386361122131
],
[
-0.5467851161956787,
-0.7974609136581421,
0.26290351152420044
],
[
-0.30041417479515076,
-0.3498126268386841,
-0.549452543258667
]
]
| null | [
[
4.606082916259766,
-0.24469000101089478,
0.3027459979057312
],
[
-0.24469000101089478,
5.722678184509277,
0.4309230148792267
],
[
0.3027459979057312,
0.4309230148792267,
6.455986022949219
]
]
| true | null | null | -95.634224 | null | 1.124306 | 1.903909 | {"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 | 2024-08-16T15:40:54 | 7547063139151456986893274198291197453872090421460441866436594906790102060281693151065652550926409727677650808973744826149379343690743134918545830835406745 | PO_7547063139151456986893274 | {"temperature": 525, "hash": "12101497656975173098875184047855931446224718436092089661545130442223057798317910340368506192847432000730306899114793466510119978060564034489577350941692128", "id": "MD_1210149765697517309887518"} | MD_1210149765697517309887518 | null | [
"Pt_iter3_2_5COO2H3XeXwKrq0BOxP3lzWgNkUY_elastic_B222_dist03_11_525_15"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 215306742328887918698350023878643677788148273533836918254752976904666384638873731112534574625333151770102152756617549058356874100817668629555928364814646 | CO_2153067423288879186983500 | 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,
4.428501129150391,
0
],
[
0,
0,
6.326429843902588
]
]
| [
[
1.5531580448150635,
1.7312860488891602,
1.5419650077819824
],
[
1.5408610105514526,
1.825713038444519,
4.813385963439941
],
[
1.6365820169448853,
3.967686891555786,
1.6155450344085693
],
[
1.5352180004119873,
4.051652908325195,
4.772764205932617
],
[
4.764468193054199,
1.819357991218567,
1.4856760501861572
],
[
4.696826934814453,
1.8907190561294556,
4.6722412109375
],
[
4.757850170135498,
4.039146900177002,
1.6846519708633423
],
[
4.7532501220703125,
4.092236042022705,
4.706480979919434
],
[
6.307319164276123,
0.6616079807281494,
0.03527599945664406
],
[
6.282205104827881,
0.6604779958724976,
3.1225390434265137
],
[
0.03805200010538101,
2.8886570930480957,
0.12383200228214264
],
[
0.05246200039982796,
2.9071381092071533,
3.1376030445098877
],
[
3.218266010284424,
0.7154369950294495,
0.028348000720143318
],
[
3.1706550121307373,
0.7659479975700378,
3.136132001876831
],
[
3.161761999130249,
2.9700279235839844,
6.271067142486572
],
[
3.1425108909606934,
2.9714949131011963,
3.1374950408935547
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4670894726668660703144988988960562298841998854629265161020787867975182060479762881236654333115293988653689388909973444384587671741130746083109645079767537 | 1 | VASP | DFT-PBE | null | [
[
1.9433715343475342,
2.0223681926727295,
1.0279419422149658
],
[
0.7073857188224792,
-0.06385631859302521,
-2.071556329727173
],
[
0.0454944409430027,
0.2712341248989105,
-0.8968145251274109
],
[
0.9830565452575684,
-0.4828024208545685,
-0.7803109288215637
],
[
-1.7972549200057983,
1.1193610429763794,
2.6258068084716797
],
[
2.1254494190216064,
-1.364922285079956,
1.786726951599121
],
[
-1.4438577890396118,
-1.68218994140625,
-2.675107002258301
],
[
0.9398443102836609,
-0.5099511742591858,
1.7397359609603882
],
[
-1.0544416904449463,
0.5151606798171997,
-2.358187675476074
],
[
2.2247815132141113,
4.577463150024414,
1.987687349319458
],
[
-1.5927860736846924,
1.0854008197784424,
-4.105708122253418
],
[
-0.2551382780075073,
-3.0789010524749756,
1.221642255783081
],
[
-1.086669921875,
2.0907652378082275,
-1.178515911102295
],
[
-1.6056073904037476,
-0.28456851840019226,
1.017956256866455
],
[
0.460183709859848,
-2.926630973815918,
0.8354253172874451
],
[
-0.5938159823417664,
-1.2877188920974731,
1.8232238292694092
]
]
| null | [
[
202.97898864746094,
0.5931000113487244,
2.187424898147583
],
[
0.5931000113487244,
452.1798095703125,
-0.20067499577999115
],
[
2.187424898147583,
-0.20067499577999115,
200.6784210205078
]
]
| true | null | null | -46.44408 | null | 2.833997 | 5.463856 | {"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 | 2024-08-16T14:30:37 | 12138740878639657239454707140483494895044298034995926927162807724903878603490370508390743569503813058238801548721690905799550477019732668892575590668078486 | PO_1213874087863965723945470 | {"temperature": 525, "hash": "12101497656975173098875184047855931446224718436092089661545130442223057798317910340368506192847432000730306899114793466510119978060564034489577350941692128", "id": "MD_1210149765697517309887518"} | MD_1210149765697517309887518 | null | [
"Pt_iter3_3_C9BvrCuSR5pUZ9Ec1SBqSvCjV04O_elastic_B222_dist03_3_525_7"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 10668789628315358350305212893205934857048720824220716797084143266515876662668345601261108656283204439649706867362351520101301064004423599237324624086698275 | CO_1066878962831535835030521 | 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
]
]
| [
[
0.00007899999764049426,
0.02123199962079525,
1.345289945602417
],
[
0.029333999380469322,
6.786506175994873,
4.063045978546143
],
[
-0.033041998744010925,
3.440670967102051,
1.3806029558181763
],
[
-0.007158000022172928,
3.4229440689086914,
4.076042175292969
],
[
3.4116640090942383,
6.7888407707214355,
1.3530789613723755
],
[
3.4250829219818115,
0.025759000331163406,
4.048688888549805
],
[
3.412026882171631,
3.415518045425415,
1.3649539947509766
],
[
3.3646669387817383,
3.3817389011383057,
4.07598876953125
],
[
1.6744710206985474,
1.694375991821289,
0.02029700018465519
],
[
1.6783369779586792,
1.63542902469635,
2.7295420169830322
],
[
1.694385051727295,
5.090126037597656,
0.04044700041413307
],
[
1.7293750047683716,
5.121775150299072,
2.722517967224121
],
[
5.119861125946045,
1.6796599626541138,
0.006881000008434057
],
[
5.120296001434326,
1.6913009881973267,
2.724186897277832
],
[
5.128188133239746,
5.088386058807373,
0.017782999202609062
],
[
5.080006122589111,
5.152504920959473,
2.75557804107666
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10807562469656185290198232297123658002366015820344511120206262098391058606215699936989891549550852533113800139712959046993419415786616708943873392937678756 | 1 | VASP | DFT-PBE | null | [
[
-0.11344161629676819,
-0.4104127883911133,
-0.04426509886980057
],
[
-0.2813915014266968,
-0.08004137873649597,
-7.987120628356934
],
[
0.2406487762928009,
-0.3581954836845398,
0.03840573877096176
],
[
-0.2527824342250824,
-0.839513897895813,
-8.68458080291748
],
[
-0.03525242954492569,
0.21844348311424255,
-0.31931397318840027
],
[
-0.5875027775764465,
-1.7776535749435425,
-8.207304954528809
],
[
-0.044389501214027405,
-0.32577598094940186,
0.026305999606847763
],
[
-0.6904289722442627,
0.21145540475845337,
-8.797540664672852
],
[
0.3265232741832733,
0.34156274795532227,
8.02289867401123
],
[
0.184083491563797,
0.8320607542991638,
-0.05533093959093094
],
[
0.3020264804363251,
0.721689760684967,
8.622197151184082
],
[
-0.16816391050815582,
-0.17189934849739075,
0.22185416519641876
],
[
0.47255995869636536,
0.7401168346405029,
9.552849769592285
],
[
-0.019588910043239594,
0.2543496787548065,
-0.00022745000023860484
],
[
0.4459679424762726,
1.0966277122497559,
7.712873458862305
],
[
0.22107693552970886,
-0.45282092690467834,
-0.1017286628484726
]
]
| null | [
[
2.415987968444824,
0.0939679965376854,
2.5743110179901123
],
[
0.0939679965376854,
80.58284759521484,
2.9977641105651855
],
[
2.5743110179901123,
2.9977641105651855,
62.32954788208008
]
]
| true | null | null | -85.438683 | null | 4.474199 | 9.593124 | {"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 | 2024-08-16T14:44:00 | 7981626354198536240030632360502762731973136449940480143174506497802519085923091304348700311903418222619460985092610506168961680693940194357089732228726474 | PO_7981626354198536240030632 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | null | [
"Pt_iter1_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_elastic_B222_dist03_11_9"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 6885726703379265800178528981286076033843872511929301657611715749913717072414988861279657863074346672139805770168314528182116920142936248935395397321506857 | CO_6885726703379265800178528 | 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,
2.171315908432007
],
[
0,
0,
7.237720966339111
]
]
| [
[
0.07586800307035446,
0.026489999145269394,
0.05044399946928024
],
[
0.024646999314427376,
0.0857739970088005,
4.032389163970947
],
[
0.08369600027799606,
4.017550945281982,
7.2734270095825195
],
[
0.020718000829219818,
3.9798529148101807,
4.056656837463379
],
[
3.99851393699646,
0.039129000157117844,
0.047766998410224915
],
[
3.994597911834717,
0.07780200242996216,
3.9925849437713623
],
[
4.019060134887695,
4.042520046234131,
7.3254289627075195
],
[
4.023190975189209,
4.052712917327881,
3.9915969371795654
],
[
0.06945700198411942,
2.058967113494873,
2.082350015640259
],
[
0.021998999640345573,
2.0876760482788086,
6.031696796417236
],
[
0.009928000159561634,
6.017350196838379,
2.031511068344116
],
[
0.04699200019240379,
6.058594226837158,
6.015027046203613
],
[
4.068349838256836,
1.9962129592895508,
2.0776240825653076
],
[
4.020113945007324,
2.0032360553741455,
5.990594863891602
],
[
4.029343128204346,
6.0153961181640625,
1.9913840293884277
],
[
3.9935429096221924,
5.990555763244629,
6.034143924713135
],
[
1.9914250373840332,
0.0870710015296936,
1.991299033164978
],
[
1.9973829984664917,
0.021825000643730164,
6.0522990226745605
],
[
2.07362699508667,
4.0694899559021,
2.007740020751953
],
[
2.036210060119629,
4.0437421798706055,
6.010067939758301
],
[
6.056114196777344,
0.03479599952697754,
2.019603967666626
],
[
5.987174987792969,
0.0014299999456852674,
6.009232997894287
],
[
6.052840232849121,
4.0738911628723145,
2.026319980621338
],
[
5.993597984313965,
3.9980549812316895,
6.032161235809326
],
[
2.0294270515441895,
2.0364670753479004,
7.275574207305908
],
[
1.994789958000183,
2.008025884628296,
4.061277866363525
],
[
2.0248889923095703,
5.965567111968994,
7.303909778594971
],
[
2.033474922180176,
6.016836166381836,
4.065065860748291
],
[
6.062108039855957,
2.078113079071045,
7.293498992919922
],
[
6.008429050445557,
2.0030500888824463,
4.022781848907471
],
[
6.046295166015625,
5.994369029998779,
7.2785491943359375
],
[
5.965236186981201,
5.998910903930664,
4.018135070800781
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10806875773342364518956002849292789039900704905541569005387347696032875721370430889393685087176482625810445869588212739913615614494088972843397486427433609 | 1 | VASP | DFT-PBE | null | [
[
32.40393829345703,
142.7781219482422,
45.98868942260742
],
[
16.326263427734375,
145.13331604003906,
10.93039321899414
],
[
32.33925247192383,
2.811286211013794,
31.331207275390625
],
[
10.506670951843262,
1.8531062602996826,
-0.4122909605503082
],
[
-4.410933494567871,
135.10032653808594,
33.50515365600586
],
[
-0.06790173053741455,
117.48273468017578,
9.553338050842285
],
[
-0.4595767855644226,
-1.922155737876892,
9.480302810668945
],
[
-0.5177692174911499,
0.5552303194999695,
-0.0507320798933506
],
[
10.046607971191406,
-0.20890380442142487,
-0.8637083172798157
],
[
36.361637115478516,
-4.406795024871826,
-38.42857360839844
],
[
12.097651481628418,
-155.2499542236328,
-10.261950492858887
],
[
33.145206451416016,
-131.07485961914062,
-49.97038269042969
],
[
-0.8378856182098389,
-0.5455021262168884,
-0.15932035446166992
],
[
0.37394267320632935,
1.1786137819290161,
-8.852415084838867
],
[
2.6317970752716064,
-141.64022827148438,
-21.640317916870117
],
[
-0.22477662563323975,
-111.04954528808594,
-19.95577621459961
],
[
-2.597076177597046,
125.07311248779297,
10.010782241821289
],
[
1.255717396736145,
44.5419807434082,
24.445711135864258
],
[
0.10761307924985886,
-0.23389825224876404,
1.4598231315612793
],
[
1.8919025659561157,
-1.307652235031128,
-11.236324310302734
],
[
-0.931713879108429,
133.01873779296875,
17.473377227783203
],
[
-37.1099739074707,
57.32722854614258,
5.8774518966674805
],
[
-11.272333145141602,
-1.9170281887054443,
0.6907356381416321
],
[
-33.765316009521484,
2.9386844635009766,
-31.46245765686035
],
[
1.2163218259811401,
0.5011603832244873,
9.939399719238281
],
[
1.0540744066238403,
-0.08592499047517776,
-1.003342866897583
],
[
1.623096227645874,
-42.94129180908203,
-25.700204849243164
],
[
4.796254634857178,
-125.25005340576172,
-9.893961906433105
],
[
-37.95356369018555,
-3.953765630722046,
38.709903717041016
],
[
-11.9183931350708,
0.693362832069397,
-0.032851919531822205
],
[
-37.23656463623047,
-56.00654220581055,
-2.0660054683685303
],
[
-18.873512268066406,
-133.19290161132812,
-17.406248092651367
]
]
| null | [
[
530.4047241210938,
8.162693977355957,
-18.591211318969727
],
[
8.162693977355957,
1474.8270263671875,
196.42579650878906
],
[
-18.591211318969727,
196.42579650878906,
608.0925903320312
]
]
| true | null | null | 231.177933 | null | 67.467057 | 156.058352 | {"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 | 2024-08-16T14:19:27 | 3884954896588835634669856501718090881856517799691680728986416525927525476335239411921061540610583268678293848876541103686982011286662703485665084266327895 | PO_3884954896588835634669856 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter0_T525_0_mp-126_elastic_B222_dist03_8_2"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 605960916421059098659844168654445802395116886496204517104395704756542628807018805812974220336283739553117441071474897358340776765184693494182417293415383 | CO_6059609164210590986598441 | 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 | [
[
7.93366003036499,
0,
0
],
[
0,
7.93366003036499,
0
],
[
2.3800981044769287,
0,
7.93366003036499
]
]
| [
[
2.988940954208374,
0.0062060002237558365,
7.894679069519043
],
[
7.905613899230957,
7.86452579498291,
3.862212896347046
],
[
2.7954699993133545,
3.950222969055176,
7.9300408363342285
],
[
7.727818965911865,
3.8231940269470215,
3.9529669284820557
],
[
4.435554027557373,
0.08552700281143188,
0.17466199398040771
],
[
3.6167469024658203,
0.02118300087749958,
4.155195236206055
],
[
4.454661846160889,
4.1979451179504395,
0.06848099827766418
],
[
3.9067230224609375,
4.001327037811279,
3.7597270011901855
],
[
8.180749893188477,
2.0971500873565674,
1.9794219732284546
],
[
7.2615227699279785,
1.7614190578460693,
6.029795169830322
],
[
8.117112159729004,
5.837226867675781,
1.9433649778366089
],
[
7.5234270095825195,
6.026060104370117,
5.899802207946777
],
[
4.140730857849121,
1.8962219953536987,
1.9360630512237549
],
[
3.393497943878174,
2.1526989936828613,
6.001817226409912
],
[
4.244606018066406,
6.014349937438965,
1.9514989852905273
],
[
3.439923048019409,
5.883787155151367,
6.0272698402404785
],
[
2.0701000690460205,
7.852409839630127,
1.9411940574645996
],
[
9.38168716430664,
7.8263959884643555,
5.939794063568115
],
[
2.3047049045562744,
4.015779972076416,
1.8014990091323853
],
[
9.27673053741455,
3.8271191120147705,
5.962422847747803
],
[
6.173618793487549,
0.11389700323343277,
1.9875370264053345
],
[
5.220373153686523,
7.852177143096924,
6.139318943023682
],
[
6.162749767303467,
3.8733630180358887,
1.9543440341949463
],
[
5.447505950927734,
4.039468765258789,
5.895627975463867
],
[
4.963860988616943,
1.985200047492981,
7.927769184112549
],
[
2.120198965072632,
2.1570138931274414,
3.694385051727295
],
[
4.9165191650390625,
5.936112880706787,
7.923224925994873
],
[
1.7352579832077026,
5.797659873962402,
4.032882213592529
],
[
6.337769985198975,
2.1147820949554443,
0.07707999646663666
],
[
5.602516174316406,
1.870339035987854,
4.143895149230957
],
[
6.5945281982421875,
6.105429172515869,
0.010249000042676926
],
[
5.752371788024902,
5.95235013961792,
3.9403600692749023
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3608424017613774121429062688382599383488949190647232513841899971798038546109539511229711548802587046386525190307912851791335402796608665068306827136868531 | 1 | VASP | DFT-PBE | null | [
[
-0.5171783566474915,
0.9032811522483826,
-0.03365812078118324
],
[
-0.3920789957046509,
0.6991732120513916,
0.0749155580997467
],
[
1.33957839012146,
0.3527145981788635,
0.9776143431663513
],
[
-0.1881086677312851,
0.16905668377876282,
0.6613672375679016
],
[
0.560110330581665,
-1.5375832319259644,
-1.4094951152801514
],
[
-0.0738050565123558,
-1.0350512266159058,
-1.1132042407989502
],
[
1.1817103624343872,
-0.8929588198661804,
-0.7351576089859009
],
[
0.8044429421424866,
0.8535369634628296,
1.3981337547302246
],
[
-0.41041019558906555,
-1.2764581441879272,
-0.557439923286438
],
[
0.33374500274658203,
0.1974658966064453,
-0.9095683097839355
],
[
0.4126761257648468,
0.018234409391880035,
1.1831645965576172
],
[
-1.6978247165679932,
-0.8117763996124268,
-0.780388355255127
],
[
0.9614113569259644,
0.7694209218025208,
1.5874723196029663
],
[
-0.9023548364639282,
-0.473276823759079,
-0.8806791305541992
],
[
-0.5943711400032043,
0.8341591358184814,
0.2443874031305313
],
[
-1.976077675819397,
-0.6362802386283875,
-2.214780330657959
],
[
1.1959646940231323,
0.00850663986057043,
1.8809788227081299
],
[
-0.05791088938713074,
1.4376096725463867,
-0.4169948697090149
],
[
-0.8939673900604248,
0.3007456362247467,
0.07570447772741318
],
[
-1.0132468938827515,
0.24996110796928406,
-1.1072816848754883
],
[
0.613061249256134,
-0.3959904611110687,
0.8513174057006836
],
[
0.8047650456428528,
0.23950959742069244,
-1.1842246055603027
],
[
-0.4101046919822693,
0.981288492679596,
0.7611753344535828
],
[
0.036988478153944016,
-0.34546729922294617,
-0.6026521921157837
],
[
-0.5722576379776001,
0.5460216999053955,
-0.218467116355896
],
[
-1.4480265378952026,
-0.7043079137802124,
1.374069094657898
],
[
0.8531137704849243,
0.30905216932296753,
1.6176387071609497
],
[
0.7789909243583679,
-0.2923886477947235,
-0.4193929433822632
],
[
1.0008504390716553,
-0.8378875851631165,
-0.04757663980126381
],
[
0.3375086486339569,
0.013630160130560398,
-1.0048503875732422
],
[
-0.9258630871772766,
-0.21436265110969543,
0.03735696151852608
],
[
0.8586588501930237,
0.5703774690628052,
0.9104177355766296
]
]
| null | [
[
47.8712272644043,
0.1651580035686493,
59.74228286743164
],
[
0.1651580035686493,
-0.0022100000642240047,
1.1563470363616943
],
[
59.74228286743164,
1.1563470363616943,
75.33521270751953
]
]
| true | null | null | -186.872177 | null | 1.430434 | 3.03562 | {"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 | 2024-08-16T15:09:02 | 4223602075768336476839071957280052371662325297466370870892203092370855910558641089298432454074149023511412061290474290356682666205670975811604569843443697 | PO_4223602075768336476839071 | {"materials-project-id": "mp-126", "temperature": 525, "hash": "2096345489737508205541934178699042780547549270287393905333189394454713825888337501047188840763678879320402290436674410652384974635343169476430503158409500", "id": "MD_2096345489737508205541934"} | MD_2096345489737508205541934 | null | [
"Pt_iter3_0_mp-126_elastic_B222_dist03_10_525_1"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 7711229958206176489927797094368901955946824137279636224544635852502682955721410305607748912181294551456903753275605885932289987439547891431961150534326648 | CO_7711229958206176489927797 | 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
]
]
| [
[
1.4033219814300537,
1.282979965209961,
1.5068260431289673
],
[
7.328756809234619,
1.767346978187561,
5.065269947052002
],
[
1.5767810344696045,
5.102506160736084,
1.9930700063705444
],
[
7.125433921813965,
4.564432144165039,
4.980284214019775
],
[
4.93437385559082,
1.2952959537506104,
1.2263669967651367
],
[
4.543871879577637,
1.8276469707489014,
4.772157192230225
],
[
5.257490158081055,
5.063501834869385,
1.4992259740829468
],
[
4.451504230499268,
4.5068440437316895,
4.332950115203857
],
[
2.6079280376434326,
6.099782943725586,
5.7341461181640625
],
[
6.225160121917725,
0.09637899696826935,
3.4636600017547607
],
[
0.7484819889068604,
3.3078160285949707,
0.11535300314426422
],
[
6.241085052490234,
3.0304369926452637,
2.83382511138916
],
[
5.2838897705078125,
5.987399101257324,
6.3145880699157715
],
[
3.215683937072754,
0.33374300599098206,
3.143939971923828
],
[
3.321302890777588,
3.277566909790039,
0.4584360122680664
],
[
2.7950990200042725,
3.0677690505981445,
3.1713390350341797
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9185646341100452726028653101644207512074296572819363959494508957971156683742442483918642762978706458199821868651522777185165881842627597777908396107350606 | 1 | VASP | DFT-PBE | null | [
[
0.7505775094032288,
0.5155496597290039,
-0.30639514327049255
],
[
0.4107688367366791,
0.647779643535614,
-0.35582074522972107
],
[
0.5573852062225342,
-2.022853374481201,
-0.3746655285358429
],
[
-0.3445188105106354,
-1.6326816082000732,
-0.3223487436771393
],
[
0.012476090341806412,
1.2593539953231812,
0.9317479133605957
],
[
0.1418096423149109,
-0.5966427326202393,
0.2946523129940033
],
[
-0.43058454990386963,
-1.5769518613815308,
-0.5875259041786194
],
[
0.07837220281362534,
0.5962814688682556,
-0.24304786324501038
],
[
0.7262466549873352,
0.48650848865509033,
0.02366575039923191
],
[
-0.8375983834266663,
1.2410050630569458,
0.23100662231445312
],
[
-0.45858463644981384,
0.9298622608184814,
-0.9896515607833862
],
[
-0.3240153193473816,
-0.27978843450546265,
0.6123968958854675
],
[
-1.322893738746643,
0.9081978797912598,
0.01609773002564907
],
[
0.9584245681762695,
-0.03454583138227463,
0.18776364624500275
],
[
1.4140228033065796,
0.5291767120361328,
1.3561407327651978
],
[
-1.3319729566574097,
-0.9702461361885071,
-0.4739273488521576
]
]
| null | [
[
14.7876615524292,
3.3351409435272217,
11.777308464050293
],
[
3.3351409435272217,
20.287071228027344,
4.727101802825928
],
[
11.77730941772461,
4.727101802825928,
15.306666374206543
]
]
| true | null | null | -93.319252 | null | 1.32287 | 2.131429 | {"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 | 2024-08-16T15:12:58 | 6297564380009044068585411746878601909019506905237048883716600850190305336004834051659809726124766079795404117728939076610501034705805729475552204320154522 | PO_6297564380009044068585411 | {"temperature": 525, "hash": "12101497656975173098875184047855931446224718436092089661545130442223057798317910340368506192847432000730306899114793466510119978060564034489577350941692128", "id": "MD_1210149765697517309887518"} | MD_1210149765697517309887518 | null | [
"Pt_iter3_3_C9BvrCuSR5pUZ9Ec1SBqSvCjV04O_elastic_B222_dist03_10_525_8"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 10110914388972366583565632695001196982853368087302862082969059433367430714541293643172372858360528396144538405229152102907716890852905369194028124367666158 | CO_1011091438897236658356563 | 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 |
Pt31 | 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
]
| [
"Pt"
]
| [
1
]
| 1 | 31 | [
[
7.953539848327637,
0,
0
],
[
0,
7.953539848327637,
0
],
[
0,
0,
7.953539848327637
]
]
| [
[
0.1715729981660843,
0.05601999908685684,
4.122213840484619
],
[
0.0754150003194809,
4.085731029510498,
0.013944000005722046
],
[
0.1029210016131401,
4.06171178817749,
4.065234184265137
],
[
4.033274173736572,
0.14742499589920044,
0.09458599984645844
],
[
4.059412956237793,
0.08549299836158752,
4.032477855682373
],
[
4.132216930389404,
3.9908900260925293,
0.06259500235319138
],
[
4.035826206207275,
3.9525489807128906,
4.081863880157471
],
[
0.06448999792337418,
2.0317249298095703,
2.0817549228668213
],
[
0.036830998957157135,
2.1702818870544434,
6.036506175994873
],
[
0.1902800053358078,
6.062948226928711,
2.0815529823303223
],
[
0.068292997777462,
5.977437973022461,
6.0606279373168945
],
[
4.122583866119385,
1.9902909994125366,
2.0911049842834473
],
[
4.052639007568359,
2.0709869861602783,
6.092559814453125
],
[
4.159688949584961,
5.999732971191406,
2.1077771186828613
],
[
3.987544059753418,
6.0744428634643555,
6.092638969421387
],
[
2.0222370624542236,
0.11821600049734116,
2.1715259552001953
],
[
2.1125259399414062,
0.20507599413394928,
6.024402141571045
],
[
2.0833311080932617,
4.044992923736572,
2.073638916015625
],
[
2.067244052886963,
4.117646217346191,
6.02356481552124
],
[
6.099695205688477,
7.915987968444824,
2.1106889247894287
],
[
5.994141101837158,
0.1676200032234192,
6.023443222045898
],
[
5.994510173797607,
4.0962018966674805,
2.107300043106079
],
[
5.987019062042236,
4.037075042724609,
6.109173774719238
],
[
2.083254098892212,
2.097296953201294,
0.08955799788236618
],
[
2.0437569618225098,
2.1457769870758057,
4.005408763885498
],
[
2.089735984802246,
6.061974048614502,
0.11923599988222122
],
[
2.120776891708374,
6.131402015686035,
4.02192497253418
],
[
6.071877956390381,
2.0472099781036377,
0.16853299736976624
],
[
5.983465194702148,
2.110419988632202,
4.044559001922607
],
[
6.0633440017700195,
6.081888198852539,
0.049699001014232635
],
[
6.060756206512451,
6.0856428146362305,
4.1654438972473145
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9536736135615856703892133610306488635821411869573463918629804894171659623251031464574595036244295268317123856216573868193007905632319849200563302045206806 | 1 | VASP | DFT-PBE | null | [
[
-1.05850088596344,
0.5114589333534241,
0.3517315685749054
],
[
0.10989076644182205,
-0.17457148432731628,
1.0694255828857422
],
[
-0.5043002963066101,
0.4000590741634369,
-0.3454020619392395
],
[
0.04089143127202988,
-0.7555054426193237,
0.28857430815696716
],
[
0.14255985617637634,
0.07744166254997253,
0.3311566114425659
],
[
-0.8657964468002319,
0.6817712187767029,
0.6601746678352356
],
[
0.005641909781843424,
1.2324953079223633,
0.06260990351438522
],
[
-0.2783032953739166,
0.09533098340034485,
-0.48052868247032166
],
[
0.17393648624420166,
-1.0051566362380981,
0.3139491677284241
],
[
-0.8297537565231323,
-0.08853887021541595,
-0.4652880132198334
],
[
0.1833960860967636,
1.2028477191925049,
0.22464455664157867
],
[
-0.5110104084014893,
0.31014400720596313,
-0.4057289659976959
],
[
-0.08413682878017426,
0.14521335065364838,
-0.27183061838150024
],
[
-0.8237820267677307,
0.4324233829975128,
-0.4513566792011261
],
[
0.42827388644218445,
0.0912436693906784,
-0.07081355899572372
],
[
0.34555694460868835,
-0.036039188504219055,
-1.5183405876159668
],
[
-0.7770237922668457,
-0.4797031879425049,
0.6053177714347839
],
[
0.10272382944822311,
0.19613881409168243,
-0.5223080515861511
],
[
0.2862522304058075,
-0.34767594933509827,
0.21061009168624878
],
[
0.5315229296684265,
0.540016770362854,
-0.43285319209098816
],
[
0.80499267578125,
-0.4315030574798584,
0.5131807923316956
],
[
1.1838587522506714,
-0.21158282458782196,
-0.13485297560691833
],
[
0.2178301364183426,
0.3217911124229431,
-0.6050702333450317
],
[
-0.7244937419891357,
-0.26839765906333923,
0.29183775186538696
],
[
-0.006988990120589733,
-0.5630128383636475,
0.4564005732536316
],
[
-0.1419300138950348,
0.38722237944602966,
-0.059723470360040665
],
[
0.052083391696214676,
-1.0116039514541626,
0.5571157932281494
],
[
0.6976864337921143,
-0.558056116104126,
-0.21168534457683563
],
[
1.0342316627502441,
-0.6157627105712891,
0.1367855817079544
],
[
0.23593631386756897,
0.3852926194667816,
0.21036823093891144
],
[
0.028403980657458305,
-0.46379023790359497,
-0.30794644355773926
]
]
| null | [
[
-7.195545196533203,
-0.6133949756622314,
-0.02463899925351143
],
[
-0.6133949756622314,
-7.500884056091309,
-0.07883399724960327
],
[
-0.02463899925351143,
-0.07883399724960327,
-8.453977584838867
]
]
| true | null | null | -186.759521 | null | 0.869775 | 1.557584 | {"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 | 2024-08-16T14:23:19 | 1620138474084726561054445663040085408019463118311940238830104398746447889923979905072190960890493428433299187599390110012093522444604676067708883861163620 | PO_1620138474084726561054445 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter0_T525_0_mp-126_vacancies_Vac_0_25"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 7570026860441772643206256883990923428500119309800145369742538943678033864522749641827862835259650308249244416212662921627004668432863835924313133614811282 | CO_7570026860441772643206256 | 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 | [
[
3.5882339477539062,
-4.7807698249816895,
0
],
[
3.5882339477539062,
4.7807698249816895,
0
],
[
0,
0,
9.522549629211426
]
]
| [
[
1.37929105758667,
0.8108819723129272,
1.1786619424819946
],
[
1.3986480236053467,
0.7855209708213806,
5.950882911682129
],
[
2.7389039993286133,
3.2123119831085205,
1.2012770175933838
],
[
2.75634503364563,
3.2012579441070557,
5.959574222564697
],
[
2.7662479877471924,
-1.6048519611358643,
1.1838099956512451
],
[
2.7757110595703125,
-1.5771139860153198,
5.941765785217285
],
[
4.147542953491211,
0.8057339787483215,
1.191249966621399
],
[
4.118133068084717,
0.7837899923324585,
5.959612846374512
],
[
1.361251950263977,
-0.8016110062599182,
3.567002058029175
],
[
1.364359974861145,
-0.8396289944648743,
8.33381462097168
],
[
2.755064010620117,
1.5856820344924927,
3.57956600189209
],
[
2.7783100605010986,
1.6064900159835815,
8.32918643951416
],
[
2.769826889038086,
-3.2017109394073486,
3.5575311183929443
],
[
2.770967960357666,
-3.1939709186553955,
8.330357551574707
],
[
4.156232833862305,
-0.8073769807815552,
3.56557297706604
],
[
4.126053810119629,
-0.7654039859771729,
8.350531578063965
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6221875597440752355188877419202441117868170884917361033916915749369540747245446037934281871649032026212803711730339525439402012346664880488844069809444058 | 1 | VASP | DFT-PBE | null | [
[
-0.7407405972480774,
0.16933943331241608,
0.005808020010590553
],
[
-0.9479544162750244,
0.2739604711532593,
0.0382593609392643
],
[
0.005019349977374077,
0.22801540791988373,
0.020351750776171684
],
[
0.016020549461245537,
0.2614333927631378,
-0.012590819969773293
],
[
-0.02962920069694519,
-0.8178939819335938,
0.05871924012899399
],
[
-0.024522200226783752,
-1.0482317209243774,
-0.0030628300737589598
],
[
0.7434080839157104,
0.24777044355869293,
0.07244408875703812
],
[
0.9634959101676941,
0.32535722851753235,
-0.023246679455041885
],
[
-0.7190887331962585,
-0.23468966782093048,
-0.049924541264772415
],
[
-0.7840508818626404,
-0.12021832913160324,
-0.02008219063282013
],
[
0.0003475600096862763,
0.8584253191947937,
-0.07422246038913727
],
[
-0.07930230349302292,
0.8795605897903442,
0.05954638123512268
],
[
-0.014765569940209389,
-0.22475169599056244,
-0.03340955823659897
],
[
0.04567978158593178,
-0.2812548279762268,
0.009503009729087353
],
[
0.7533949017524719,
-0.20520077645778656,
-0.03150530159473419
],
[
0.8127580881118774,
-0.31164121627807617,
-0.01636764034628868
]
]
| null | [
[
-41.15619659423828,
-0.03637100011110306,
-0.03526899963617325
],
[
-0.03637100011110306,
-42.90878677368164,
-0.05251900106668472
],
[
-0.03526899963617325,
-0.05251900106668472,
-43.76072692871094
]
]
| true | null | null | -86.278809 | null | 0.710935 | 1.048523 | {"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 | 2024-08-16T15:07:23 | 2097120250868016512976776564750513634055314393399631512445937186838933338017556147161961507638842294027850196364248954047341298074901184181746464463182866 | PO_2097120250868016512976776 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | null | [
"Pt_iter1_2_5COO2H3XeXwKrq0BOxP3lzWgNkUY_elastic_B222_dist03_0_9"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 5484848409294722104059548411349286443429630613676602951109668355694992032113311066783888486843038406156698979605315904818943760166939239137731138367744839 | CO_5484848409294722104059548 | 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
]
]
| [
[
6.804862022399902,
0.021237999200820923,
1.3453030586242676
],
[
6.836327075958252,
6.786349773406982,
4.062533855438232
],
[
6.771714210510254,
3.440690040588379,
1.3806250095367432
],
[
6.799831867218018,
3.422537088394165,
4.07578182220459
],
[
3.4118459224700928,
6.7888407707214355,
1.3530470132827759
],
[
3.4279379844665527,
0.02599800005555153,
4.049280166625977
],
[
3.412216901779175,
3.415523052215576,
1.3649439811706543
],
[
3.36755108833313,
3.3820910453796387,
4.076091766357422
],
[
1.6719249486923218,
1.6941419839859009,
0.02133999951183796
],
[
1.678164005279541,
1.635390043258667,
2.7294750213623047
],
[
1.6919089555740356,
5.090376853942871,
0.03911000117659569
],
[
1.729233980178833,
5.121789932250977,
2.72248911857605
],
[
5.117090225219727,
1.6797410249710083,
0.005807999987155199
],
[
5.120100975036621,
1.6912920475006104,
2.724252939224243
],
[
5.125460147857666,
5.088234901428223,
0.019222000613808632
],
[
5.079790115356445,
5.152533054351807,
2.7556190490722656
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2657395370875380333809242045650731955555595965305258766611698198864620921378626197335713242194731479577985698860080722965410862042744161478659642824034977 | 1 | VASP | DFT-PBE | null | [
[
-0.07338214665651321,
-0.41888830065727234,
-0.017760299146175385
],
[
0.2744617164134979,
-0.24283498525619507,
-8.546908378601074
],
[
0.28186026215553284,
-0.35938307642936707,
0.051518891006708145
],
[
0.3152051568031311,
-1.3192908763885498,
-8.977121353149414
],
[
0.00026359999901615083,
0.22993965446949005,
-0.3466922342777252
],
[
0.49549421668052673,
-1.4846241474151611,
-7.494636058807373
],
[
-0.004369489848613739,
-0.3289700448513031,
0.01686782017350197
],
[
0.4721822142601013,
0.6086490154266357,
-8.688194274902344
],
[
-0.4030419588088989,
0.07424826174974442,
9.165184020996094
],
[
0.17222276329994202,
0.8273827433586121,
-0.13287760317325592
],
[
-0.35119128227233887,
0.9531653523445129,
7.131289958953857
],
[
-0.17466959357261658,
-0.16725125908851624,
0.1856955885887146
],
[
-0.5441294312477112,
0.8347206115722656,
8.333404541015625
],
[
-0.0907229483127594,
0.24988308548927307,
0.0760292187333107
],
[
-0.5253560543060303,
0.9944078326225281,
9.313225746154785
],
[
0.15506181120872498,
-0.4511133134365082,
-0.06898227334022522
]
]
| null | [
[
2.401628017425537,
-0.1857530027627945,
-2.8302359580993652
],
[
-0.1857530027627945,
80.69185638427734,
2.91359806060791
],
[
-2.8302359580993652,
2.91359806060791,
62.359397888183594
]
]
| true | null | null | -85.419258 | null | 4.482077 | 9.380886 | {"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 | 2024-08-16T14:38:54 | 11810715132625526725397878200310050619137789787632060887501899685933172005172514930427743079380413864535783573641668617221105796188137782611485710448968013 | PO_1181071513262552672539787 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | null | [
"Pt_iter1_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_elastic_B222_dist03_10_2"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 10874206659270909837597022834425843584432503957154542146470776952437999129240380362633965794294250924475795742350497519932742794607777166804481672043886740 | CO_1087420665927090983759702 | 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 | [
[
6.327600002288818,
0,
0
],
[
0,
6.327600002288818,
0
],
[
0,
0,
4.429319858551025
]
]
| [
[
2.071636915206909,
0.7414929866790771,
4.006882190704346
],
[
5.805263042449951,
0.02331800013780594,
1.8783639669418335
],
[
5.260412216186523,
3.8362209796905518,
4.031221866607666
],
[
0.3793799877166748,
2.340749979019165,
3.0321528911590576
],
[
3.632143974304199,
5.29990291595459,
0.7469069957733154
],
[
3.689908027648926,
5.561106204986572,
2.912813901901245
],
[
2.5163540840148926,
3.302248001098633,
3.856329917907715
],
[
2.7333710193634033,
3.2137060165405273,
1.6869460344314575
],
[
2.0948469638824463,
0.8113629817962646,
1.7664480209350586
],
[
0.4962010085582733,
2.3232290744781494,
0.844914972782135
],
[
1.189031958580017,
4.888753890991211,
2.924091100692749
],
[
1.0602149963378906,
4.829628944396973,
0.7926179766654968
],
[
4.205474853515625,
1.6856160163879395,
2.9542899131774902
],
[
4.393467903137207,
1.620959997177124,
0.6768980026245117
],
[
5.155158996582031,
3.8068039417266846,
1.772264003753662
],
[
5.937926769256592,
0.008111000061035156,
4.082450866699219
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10633321878160431151001996584956998875184995274179843591139626899782299045864090788051806345976174146219489691994006760783957649197794193168681555846999473 | 1 | VASP | DFT-PBE | null | [
[
-0.32129043340682983,
-0.4457950294017792,
-0.11264397948980331
],
[
0.6652866005897522,
1.1584721803665161,
-0.39949336647987366
],
[
-2.335658550262451,
2.8562636375427246,
-2.469296455383301
],
[
1.0443371534347534,
-3.3618388175964355,
-0.5074431896209717
],
[
-2.090595245361328,
3.1117160320281982,
-5.081552982330322
],
[
-0.2013261467218399,
-0.7037995457649231,
3.6581883430480957
],
[
3.6652846336364746,
-2.4764366149902344,
5.739186763763428
],
[
0.4982379972934723,
-0.7624990344047546,
-2.567633628845215
],
[
-0.2667960524559021,
-2.0600762367248535,
2.4436237812042236
],
[
0.9366044998168945,
-1.4011121988296509,
-3.3247833251953125
],
[
-1.2519361972808838,
2.4175899028778076,
3.1714537143707275
],
[
0.884827196598053,
-1.0310956239700317,
-5.532934665679932
],
[
0.3751336634159088,
0.5172605514526367,
-3.592341423034668
],
[
-1.2375239133834839,
-1.0671359300613403,
3.259507417678833
],
[
0.7036198377609253,
1.1018961668014526,
5.409315586090088
],
[
-1.0681835412979126,
2.1465375423431396,
-0.09329330921173096
]
]
| null | [
[
200.98367309570312,
-30.412813186645508,
2.8841800689697266
],
[
-30.412811279296875,
200.53079223632812,
-2.15541410446167
],
[
2.8841800689697266,
-2.15541410446167,
431.9903259277344
]
]
| true | null | null | -46.583321 | null | 3.877427 | 7.246055 | {"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 | 2024-08-16T15:05:07 | 7907402391057569366773120306271353490053858545083987441910386773383238543093651875007782949844340813847835619321989145427751345584831429388299136283729201 | PO_7907402391057569366773120 | {"temperature": 525, "hash": "12101497656975173098875184047855931446224718436092089661545130442223057798317910340368506192847432000730306899114793466510119978060564034489577350941692128", "id": "MD_1210149765697517309887518"} | MD_1210149765697517309887518 | null | [
"Pt_iter2_3_C9BvrCuSR5pUZ9Ec1SBqSvCjV04O_elastic_B222_dist03_5_525_1"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 11145682027868059526800438322439095063025132243664220625785298492799761935155065426454516499555154308496385289225213859753445219209682525119464264118668907 | CO_1114568202786805952680043 | 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
]
]
| [
[
0.00009699999645818025,
0.013507000170648098,
1.3520599603652954
],
[
0.018686000257730484,
6.793230056762695,
4.078619003295898
],
[
-0.020882999524474144,
3.4265859127044678,
1.3742729425430298
],
[
-0.0042940001003444195,
3.415616989135742,
4.087043762207031
],
[
3.4082190990448,
6.794600963592529,
1.3570560216903687
],
[
3.4169700145721436,
0.016899000853300095,
4.069647789001465
],
[
3.4084548950195312,
3.410737991333008,
1.3644169569015503
],
[
3.378967046737671,
3.389272928237915,
4.087058067321777
],
[
1.684116005897522,
1.6967600584030151,
0.007416999898850918
],
[
1.686715006828308,
1.659477949142456,
2.7286500930786133
],
[
1.6966580152511597,
5.094787120819092,
0.019878000020980835
],
[
1.7189730405807495,
5.115045070648193,
2.724133014678955
],
[
3.4772439002990723,
1.6873459815979004,
5.452559947967529
],
[
5.1140570640563965,
1.694862961769104,
2.7252590656280518
],
[
5.118744850158691,
5.0935468673706055,
0.005946999881416559
],
[
5.088603973388672,
5.134489059448242,
2.745059013366699
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11321024524679595174550638984233462312287302311725138866825311311711256665810359103530655013390292898409111069957725325798894027863202029050937513021013100 | 1 | VASP | DFT-PBE | null | [
[
-0.08517167717218399,
-0.25295281410217285,
-0.026748910546302795
],
[
-0.3388459384441376,
-0.05276146158576012,
-8.974008560180664
],
[
0.13811202347278595,
-0.22247037291526794,
0.02862468920648098
],
[
-0.347250759601593,
-0.5957586169242859,
-9.426634788513184
],
[
-0.037034329026937485,
0.13446268439292908,
-0.19378562271595
],
[
-0.547976553440094,
-1.276262879371643,
-9.111913681030273
],
[
-0.05085974931716919,
-0.21277421712875366,
0.027559440582990646
],
[
-0.6446471214294434,
0.143277108669281,
-9.515804290771484
],
[
0.3773002624511719,
0.23199200630187988,
8.973001480102539
],
[
0.12058694660663605,
0.5200779438018799,
-0.04244907945394516
],
[
0.3785092234611511,
0.5083928108215332,
9.408434867858887
],
[
-0.09099031239748001,
-0.10168486833572388,
0.13274279236793518
],
[
0.5002665519714355,
0.5056967735290527,
10.032076835632324
],
[
0.00034160001087002456,
0.15644879639148712,
-0.008200010284781456
],
[
0.4832100570201874,
0.7817635536193848,
8.757750511169434
],
[
0.1444452553987503,
-0.2673072814941406,
-0.06060880050063133
]
]
| null | [
[
1.6891570091247559,
0.08592899888753891,
2.700424909591675
],
[
0.08592899888753891,
86.8407974243164,
2.1671149730682373
],
[
2.700424909591675,
2.1671149730682373,
63.94770431518555
]
]
| true | null | null | -84.516022 | null | 4.790522 | 10.057264 | {"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 | 2024-08-16T14:38:36 | 3637496704369682858292985130356110843276418806712139348500163757854146951814851394819159434429168901978145427277369793568929548357663839397391509849666886 | PO_3637496704369682858292985 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | null | [
"Pt_iter1_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_elastic_B222_dist03_11_1"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 5933706217477167680998283078937972654382382809761311604715870351630189915369516714513352866451285450698101803005300948743586599901022674535413157432892371 | CO_5933706217477167680998283 | 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 | [
[
4.757490158081055,
0,
0
],
[
0,
6.796413898468018,
0
],
[
0,
0,
5.481659889221191
]
]
| [
[
3.147341012954712,
1.6492249965667725,
0.020674999803304672
],
[
3.1763100624084473,
1.7105209827423096,
2.822429895401001
],
[
3.116921901702881,
5.111454010009766,
5.469282150268555
],
[
3.1243820190429688,
5.095379829406738,
2.654772996902466
],
[
0.8749449849128723,
1.6861900091171265,
5.373101234436035
],
[
0.8333839774131775,
1.728477954864502,
2.74395489692688
],
[
0.7369779944419861,
5.07987117767334,
0.12021400034427643
],
[
0.742372989654541,
5.106383800506592,
2.7257280349731445
],
[
4.32944393157959,
0.07821899652481079,
1.4113850593566895
],
[
4.3297438621521,
6.757511138916016,
4.124860763549805
],
[
4.29765510559082,
3.284034013748169,
1.4233020544052124
],
[
4.260255813598633,
3.485893964767456,
4.15969705581665
],
[
1.9576879739761353,
0.01896500028669834,
1.3121559619903564
],
[
1.983512043952942,
6.730400085449219,
4.09416389465332
],
[
1.9532829523086548,
3.3728768825531006,
1.3193589448928833
],
[
1.9142659902572632,
3.475917100906372,
4.078196048736572
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7343109848490682258162873297879494682077266994879089420491845176581250523187846299218352389327608553060683359796748738875483900316133979984367390371473979 | 1 | VASP | DFT-PBE | null | [
[
4.048685550689697,
2.110058307647705,
-2.2016959190368652
],
[
-0.30010125041007996,
-0.6035954356193542,
0.2052699625492096
],
[
0.9221872091293335,
-0.28313931822776794,
2.080051898956299
],
[
0.3983423113822937,
0.17754268646240234,
0.36901867389678955
],
[
-6.407919406890869,
0.9363259673118591,
0.9490740299224854
],
[
-1.7783185243606567,
-1.3177902698516846,
1.1686694622039795
],
[
-1.0614407062530518,
0.6275593638420105,
-1.96647047996521
],
[
-0.2619343400001526,
-0.16826775670051575,
-0.6856600642204285
],
[
1.1391537189483643,
-1.0459403991699219,
-0.42474159598350525
],
[
2.07789945602417,
0.24137744307518005,
0.03868914023041725
],
[
2.189647674560547,
2.38346266746521,
-1.8741904497146606
],
[
2.7380917072296143,
-2.542785167694092,
-0.12120827287435532
],
[
-0.6094521284103394,
0.10223100334405899,
2.442784547805786
],
[
-2.0557162761688232,
0.46193575859069824,
-1.2447794675827026
],
[
-0.7030096054077148,
-0.2811444401741028,
0.8706164360046387
],
[
-0.33614200353622437,
-0.7974937558174133,
0.3947371542453766
]
]
| null | [
[
303.77752685546875,
-1.0739459991455078,
1.3367140293121338
],
[
-1.0739459991455078,
231.4504852294922,
-1.0096280574798584
],
[
1.3367140293121338,
-1.0096280574798584,
213.5341796875
]
]
| true | null | null | -59.125122 | null | 2.437899 | 6.545142 | {"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 | 2024-08-16T14:46:59 | 3873021235724024391040889599088174813800727850964176308135586965072634947481421179220420468241891792412710077006280344697221044635630621813461945613168158 | PO_3873021235724024391040889 | {"temperature": 525, "hash": "12101497656975173098875184047855931446224718436092089661545130442223057798317910340368506192847432000730306899114793466510119978060564034489577350941692128", "id": "MD_1210149765697517309887518"} | MD_1210149765697517309887518 | null | [
"Pt_iter2_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_elastic_B222_dist03_1_525_7"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 9516407731589295093306633826130544052128318581576620104784785315306011126921598505589129663250822962861055621272331240746819459982046131716756233734991253 | CO_9516407731589295093306633 | 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 | [
[
8.282983779907227,
0,
0
],
[
-2.2797200679779053,
7.5990681648254395,
0
],
[
0,
0,
7.93366003036499
]
]
| [
[
0.23686599731445312,
7.023190021514893,
7.848927021026611
],
[
0.08212599903345108,
6.898246765136719,
3.8122410774230957
],
[
1.1457840204238892,
3.2567880153656006,
0.18377499282360077
],
[
1.3740979433059692,
3.2636420726776123,
3.990377902984619
],
[
6.124568939208984,
1.4618330001831055,
7.930081844329834
],
[
6.0495710372924805,
1.3376389741897583,
3.9785449504852295
],
[
4.899026870727539,
5.028258800506592,
7.782465934753418
],
[
4.714230060577393,
5.05778694152832,
4.111527919769287
],
[
1.8802989721298218,
1.3037550449371338,
1.9414230585098267
],
[
1.9073660373687744,
0.9963909983634949,
5.735379219055176
],
[
0.7394199967384338,
5.200448036193848,
1.991821050643921
],
[
0.6507130265235901,
4.9666218757629395,
5.9280619621276855
],
[
5.481526851654053,
3.3556649684906006,
1.9418940544128418
],
[
5.633840084075928,
3.2967801094055176,
6.093536853790283
],
[
4.224603176116943,
7.077293872833252,
1.959102988243103
],
[
4.294477939605713,
7.041203022003174,
5.86704683303833
],
[
4.182153224945068,
0.3714649975299835,
1.8675249814987183
],
[
4.353991985321045,
0.48682698607444763,
5.928418159484863
],
[
3.1198699474334717,
4.112443923950195,
2.0305569171905518
],
[
3.1427900791168213,
3.965601921081543,
6.06649923324585
],
[
-0.5116750001907349,
2.312964916229248,
2.100282907485962
],
[
-0.37785300612449646,
2.1833879947662354,
5.976349830627441
],
[
-1.7481839656829834,
6.1075310707092285,
1.9628870487213135
],
[
-1.6104389429092407,
6.135770797729492,
5.91062593460083
],
[
3.4860119819641113,
2.2564589977264404,
0.05980199947953224
],
[
3.729185104370117,
2.3381340503692627,
3.9336159229278564
],
[
2.599076986312866,
6.092280864715576,
7.808178901672363
],
[
2.4625790119171143,
6.193150997161865,
4.0321431159973145
],
[
-1.026885986328125,
4.399411201477051,
0.19482499361038208
],
[
-0.9736539721488953,
4.188813209533691,
4.044885158538818
],
[
0.20395499467849731,
0.44464099407196045,
7.9242777824401855
],
[
0.04990300163626671,
0.39102301001548767,
3.9351470470428467
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3460185801798179517095995220976228311235928279816659074533696630081138227728000876375265991819203406988766195624588223356587254829648062712892893197845432 | 1 | VASP | DFT-PBE | null | [
[
0.05364970117807388,
-0.3904072344303131,
0.08314903825521469
],
[
-0.27046486735343933,
0.3126775622367859,
0.006094030104577541
],
[
1.4390822649002075,
-0.4895889461040497,
-0.8928621411323547
],
[
0.09408406913280487,
-0.499420166015625,
-0.0810161605477333
],
[
-0.9674677848815918,
-0.28176307678222656,
0.5045861601829529
],
[
-0.8338519930839539,
0.8194635510444641,
-0.14657819271087646
],
[
-1.2819055318832397,
1.5665478706359863,
1.2186665534973145
],
[
1.6530590057373047,
-0.48427510261535645,
-0.7260929346084595
],
[
-1.0688563585281372,
0.3199826776981354,
0.9857759475708008
],
[
-0.14442892372608185,
1.5693365335464478,
0.5018298625946045
],
[
0.7225046157836914,
-0.027895670384168625,
-0.03922019153833389
],
[
1.6610066890716553,
0.2762472927570343,
0.8637053966522217
],
[
0.05937539041042328,
-0.35229969024658203,
0.6604189276695251
],
[
-0.3283117711544037,
-0.5166623592376709,
-1.367207646369934
],
[
0.27502360939979553,
-0.40310099720954895,
-0.1048884391784668
],
[
1.0133583545684814,
-0.28793370723724365,
0.8597820997238159
],
[
0.7050482034683228,
0.0709538608789444,
0.3965374231338501
],
[
-0.8425490260124207,
0.8843344449996948,
0.589404821395874
],
[
-1.1438838243484497,
1.1411874294281006,
-0.40961071848869324
],
[
-1.3553467988967896,
0.6495046019554138,
-0.5731819868087769
],
[
0.44857898354530334,
-0.39023080468177795,
-0.11251941323280334
],
[
0.38930919766426086,
0.488449364900589,
-0.1278882920742035
],
[
0.3227415084838867,
0.19588948786258698,
0.6693240404129028
],
[
-0.27140164375305176,
-0.3378795087337494,
0.11617045104503632
],
[
1.5350823402404785,
-1.0035547018051147,
-0.4979671537876129
],
[
-0.0062849801033735275,
-0.6775550246238708,
0.04441550001502037
],
[
-0.2661817669868469,
-0.1960582137107849,
0.37982749938964844
],
[
0.16212502121925354,
-0.35546475648880005,
-0.3445563018321991
],
[
0.2939569354057312,
-0.5861634612083435,
-1.1837410926818848
],
[
-1.9117069244384766,
0.17823688685894012,
-0.7350817918777466
],
[
-0.8277509808540344,
-0.4177875518798828,
0.2338312864303589
],
[
0.692695677280426,
-0.7747522592544556,
-0.7708324790000916
]
]
| null | [
[
101.82028198242188,
-46.478519439697266,
0.31881099939346313
],
[
-46.478519439697266,
18.795713424682617,
3.2424368858337402
],
[
0.31881099939346313,
3.2424368858337402,
-3.5939528942108154
]
]
| true | null | null | -187.280396 | null | 1.145775 | 2.362732 | {"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 | 2024-08-16T14:20:34 | 9821926223954826409363484057516477740837422485944514078434111964804559871599217709437099273972901762957789358311209302010757935132513684272011007194794954 | PO_9821926223954826409363484 | {"materials-project-id": "mp-126", "temperature": 525, "hash": "2096345489737508205541934178699042780547549270287393905333189394454713825888337501047188840763678879320402290436674410652384974635343169476430503158409500", "id": "MD_2096345489737508205541934"} | MD_2096345489737508205541934 | null | [
"Pt_iter3_0_mp-126_elastic_B222_dist03_7_525_6"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 8235637912959958806383184655798029083088857230623023717920928117710952692650091873753305389940063332460422268727111791847420074591909132086971251083470094 | CO_8235637912959958806383184 | 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,
2.171315908432007
],
[
0,
0,
7.237720966339111
]
]
| [
[
0.20810900628566742,
0.35142698884010315,
0.30434900522232056
],
[
0.14326299726963043,
0.43254899978637695,
4.087619781494141
],
[
0.1687909960746765,
3.9952950477600098,
7.4592061042785645
],
[
0.12436100095510483,
4.012801170349121,
4.01484489440918
],
[
3.958437919616699,
0.4134719967842102,
0.2116899937391281
],
[
4.049744129180908,
0.4179359972476959,
4.044466972351074
],
[
4.046992778778076,
4.02365779876709,
7.397579193115234
],
[
4.008162975311279,
4.033304214477539,
4.046748161315918
],
[
0.1124109998345375,
2.0887091159820557,
2.0791571140289307
],
[
0.18170799314975739,
2.0446300506591797,
5.8336710929870605
],
[
0.15841999650001526,
5.621188163757324,
1.960576057434082
],
[
0.2022619992494583,
5.692519187927246,
5.839673042297363
],
[
4.009435176849365,
2.087225914001465,
2.012253999710083
],
[
4.046123027801514,
2.078640937805176,
5.931870937347412
],
[
4.039770126342773,
5.664320945739746,
1.9608310461044312
],
[
4.002624988555908,
5.6479949951171875,
5.8949360847473145
],
[
2.055471897125244,
0.4304960072040558,
2.12528395652771
],
[
2.0158510208129883,
0.2288540005683899,
6.1289381980896
],
[
2.0719339847564697,
4.0231218338012695,
2.012118101119995
],
[
2.039897918701172,
3.981208086013794,
5.931005954742432
],
[
5.96263313293457,
0.3979929983615875,
2.1173360347747803
],
[
5.871219158172607,
0.2881470024585724,
6.047443866729736
],
[
5.879464149475098,
4.006669044494629,
2.0277469158172607
],
[
5.875988006591797,
3.975429058074951,
5.856525897979736
],
[
2.0216479301452637,
2.0809309482574463,
7.347308158874512
],
[
2.028456926345825,
2.0306479930877686,
4.018538951873779
],
[
2.0371580123901367,
5.828567981719971,
7.176969051361084
],
[
2.0478529930114746,
5.658710956573486,
3.9589309692382812
],
[
5.886552810668945,
2.0453550815582275,
7.444231033325195
],
[
5.925851821899414,
2.047013998031616,
4.037470817565918
],
[
5.8104400634765625,
5.831082820892334,
7.251213073730469
],
[
5.933681011199951,
5.6711320877075195,
3.965691089630127
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1191435416773459514723274533503719909210147928994108779368384695140514848120969865652224109777174226698446905828421602613093791557768375720699273338130574 | 1 | VASP | DFT-PBE | null | [
[
9.352794647216797,
7.788340091705322,
12.832474708557129
],
[
8.712825775146484,
6.281559944152832,
1.4899789094924927
],
[
8.509346008300781,
-5.402056694030762,
6.524324893951416
],
[
11.38879108428955,
-7.94404411315918,
-2.8042826652526855
],
[
-1.2239441871643066,
7.482918739318848,
11.615209579467773
],
[
-1.548590064048767,
12.994393348693848,
1.0740036964416504
],
[
-2.6906723976135254,
-7.125677108764648,
8.791996955871582
],
[
-1.3455575704574585,
-4.771592617034912,
-2.687246799468994
],
[
11.827901840209961,
8.134479522705078,
1.6884251832962036
],
[
9.183298110961914,
6.042804718017578,
-5.524710655212402
],
[
7.006420612335205,
-7.072934627532959,
-2.174701452255249
],
[
8.466567993164062,
-8.577028274536133,
-13.631402969360352
],
[
-1.1627694368362427,
3.80997633934021,
2.6836349964141846
],
[
-2.7860829830169678,
4.891229629516602,
-9.31534194946289
],
[
-1.167974591255188,
-11.848625183105469,
-0.6623854041099548
],
[
-3.5033154487609863,
-6.8334174156188965,
-13.499455451965332
],
[
1.238442301750183,
11.31903076171875,
2.6216416358947754
],
[
1.9013127088546753,
6.895406246185303,
1.2277679443359375
],
[
1.3190547227859497,
-3.2912628650665283,
0.923280656337738
],
[
1.8385934829711914,
-6.420450687408447,
-9.452157020568848
],
[
-10.445871353149414,
8.525495529174805,
4.457225799560547
],
[
-7.450018882751465,
9.035748481750488,
0.04880230128765106
],
[
-9.886838912963867,
-6.015291213989258,
2.4747471809387207
],
[
-8.758514404296875,
-6.199704647064209,
-8.133087158203125
],
[
2.152492046356201,
6.761176109313965,
10.115494728088379
],
[
2.4353907108306885,
4.017727375030518,
-0.06648053228855133
],
[
2.675586700439453,
-7.094295978546143,
-1.3748589754104614
],
[
1.1188856363296509,
-11.552660942077637,
-2.9461405277252197
],
[
-8.942530632019043,
8.12954044342041,
9.46474838256836
],
[
-12.301800727844238,
8.048585891723633,
-2.273207187652588
],
[
-6.328944683074951,
-11.331875801086426,
1.0146960020065308
],
[
-9.584452629089355,
-8.677458763122559,
-4.503260135650635
]
]
| null | [
[
423.2860412597656,
1.4536880254745483,
2.2172300815582275
],
[
1.4536880254745483,
679.2765502929688,
93.84868621826172
],
[
2.2172300815582275,
93.84868621826172,
444.53765869140625
]
]
| true | null | null | -91.447067 | null | 11.76009 | 18.195146 | {"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 | 2024-08-16T15:07:34 | 1966812661535017419745370932965131069362563313543501553866421404987770902475064100248679740254715026758365516658561079149907310126935798333929331733244675 | PO_1966812661535017419745370 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter0_T2100_0_mp-126_elastic_B222_dist03_8_8"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 8159688618806803895750024106851389099736849465335534641688608828381757430548555099815566709349043554820146416680068787458922765238304154046977237230657654 | CO_8159688618806803895750024 | 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,
6.604987144470215,
0
],
[
0,
1.8178859949111938,
6.0596208572387695
]
]
| [
[
2.092984914779663,
1.9048999547958374,
1.1332459449768066
],
[
0.5780360102653503,
1.8302799463272095,
3.4672179222106934
],
[
2.347136974334717,
8.247446060180664,
5.486465930938721
],
[
0.5439450144767761,
6.352203845977783,
2.2114040851593018
],
[
5.619729995727539,
2.2200510501861572,
1.0468779802322388
],
[
3.8292429447174072,
3.6974499225616455,
5.240433216094971
],
[
3.9193689823150635,
4.438967227935791,
0.6096159815788269
],
[
5.725109100341797,
4.005774974822998,
2.9803340435028076
],
[
5.659017086029053,
8.309697151184082,
5.866580009460449
],
[
5.38369083404541,
6.190735816955566,
4.426158905029297
],
[
1.0493520498275757,
4.008616924285889,
4.89305305480957
],
[
1.0340739488601685,
4.218938827514648,
0.48166999220848083
],
[
4.029664039611816,
6.611883163452148,
1.894927978515625
],
[
3.911771059036255,
1.894629955291748,
3.3400630950927734
],
[
2.5210249423980713,
6.249118804931641,
3.922489881515503
],
[
2.3672869205474854,
4.170841217041016,
2.6883509159088135
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7414978473558069799396906991839836546431287716128261583150577963809272548478516785195399371427107046157335456043285658063244448364008122925305309722799019 | 1 | VASP | DFT-PBE | null | [
[
1.000917673110962,
-0.5679263472557068,
2.0443031787872314
],
[
0.7749207615852356,
0.5229476094245911,
0.8682005405426025
],
[
-0.6110209822654724,
-0.5906636714935303,
1.9517548084259033
],
[
0.31244146823883057,
-1.976568579673767,
-1.9142873287200928
],
[
-0.3334122896194458,
-0.04823574051260948,
0.3953903913497925
],
[
1.1426687240600586,
2.275808095932007,
-1.067981243133545
],
[
0.5204573273658752,
-1.2754406929016113,
-1.2009156942367554
],
[
-2.2963786125183105,
1.376381516456604,
-1.2498810291290283
],
[
0.18978023529052734,
0.015360159799456596,
-0.13940781354904175
],
[
-0.12203851342201233,
-0.7243620753288269,
-0.059901151806116104
],
[
-0.9212409257888794,
0.11675988137722015,
0.7297048568725586
],
[
-1.0938334465026855,
1.5744045972824097,
-0.9383648633956909
],
[
0.37845009565353394,
-1.4710766077041626,
-1.9556598663330078
],
[
0.2962239384651184,
2.3921873569488525,
1.0589885711669922
],
[
-0.11084625124931335,
0.6171799898147583,
2.063344955444336
],
[
0.8728247284889221,
-2.236665725708008,
-0.5852512121200562
]
]
| null | [
[
5.667611122131348,
1.1519449949264526,
-1.4575170278549194
],
[
1.1519449949264526,
28.286773681640625,
20.94399070739746
],
[
-1.4575170278549194,
20.94399070739746,
26.212495803833008
]
]
| true | null | null | -92.768639 | null | 1.913011 | 2.954655 | {"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 | 2024-08-16T14:54:36 | 11224927106464826956321894428591907322092727409440813692314923843540466870823160940060458313173737897853432180065295955853496750460608430044532120218733934 | PO_1122492710646482695632189 | {"temperature": 2100, "hash": "7739915350941659843248639333245034062553678119419037812618590010142873298007621264278931474080904665183623776712785564838396272461145262389936574553808757", "id": "MD_7739915350941659843248639"} | MD_7739915350941659843248639 | null | [
"Pt_iter3_3_C9BvrCuSR5pUZ9Ec1SBqSvCjV04O_elastic_B222_dist03_8_2100_9"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 2257469608804960671488785062018371311740542963170591412055667082150391753044951999410229106686135656960960618900329692909796400863428119386844489070782262 | CO_2257469608804960671488785 | 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 |
Pt33 | 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,
78
]
| [
"Pt"
]
| [
1
]
| 1 | 33 | [
[
8.122995376586914,
0,
0
],
[
0,
8.122995376586914,
0
],
[
0,
0,
8.122995376586914
]
]
| [
[
1.9323879480361938,
2.601762056350708,
0.14932000637054443
],
[
8.026676177978516,
2.086951971054077,
2.193635940551758
],
[
1.9162969589233398,
0.18014000356197357,
2.520534038543701
],
[
4.688170909881592,
0.23327699303627014,
8.018279075622559
],
[
6.184632778167725,
2.2369461059570312,
0.05809900164604187
],
[
4.140909194946289,
2.0815138816833496,
1.9269750118255615
],
[
5.962361812591553,
0.14517900347709656,
2.0937840938568115
],
[
7.798273086547852,
4.235379219055176,
0.21325500309467316
],
[
1.9347870349884033,
5.658487796783447,
0.3845619857311249
],
[
8.0357027053833,
6.17805814743042,
2.125375986099243
],
[
2.037601947784424,
4.05658483505249,
2.377938985824585
],
[
4.26757287979126,
4.119099140167236,
0.041492000222206116
],
[
6.158139228820801,
6.208617210388184,
0.03432299941778183
],
[
4.134416103363037,
6.152682781219482,
2.144213914871216
],
[
6.027504920959473,
4.155281066894531,
2.2380409240722656
],
[
8.012215614318848,
8.014949798583984,
4.289992809295654
],
[
2.106494903564453,
2.2262990474700928,
4.108087062835693
],
[
0.15879599750041962,
2.1577999591827393,
6.239223957061768
],
[
2.0471599102020264,
0.09737499803304672,
5.675629138946533
],
[
4.213388919830322,
0.021307000890374184,
4.1103949546813965
],
[
6.155645847320557,
2.0394270420074463,
4.135691165924072
],
[
4.08256196975708,
2.2633230686187744,
6.2604289054870605
],
[
6.24459981918335,
0.02043900080025196,
6.017704010009766
],
[
0.10199400037527084,
4.293351173400879,
4.1049699783325195
],
[
2.1146740913391113,
6.15106201171875,
4.0694899559021
],
[
0.2605449855327606,
6.141674995422363,
6.2061028480529785
],
[
2.246546983718872,
4.379335880279541,
6.199491024017334
],
[
4.140573978424072,
4.060885906219482,
4.197617053985596
],
[
5.898134231567383,
6.067323207855225,
4.185009002685547
],
[
4.133203983306885,
6.305918216705322,
6.354423999786377
],
[
6.274532794952393,
4.140720844268799,
6.08650016784668
],
[
2.2260589599609375,
8.072980880737305,
0.030125999823212624
],
[
7.777748107910156,
0.2872140109539032,
0.15762899816036224
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4481322714590006999364345921812708311258277616053212823770835954551391161585696031780949785431552842198935458576946614512762987747217487956549244288828754 | 1 | VASP | DFT-PBE | null | [
[
-0.017520839348435402,
-0.537607729434967,
-0.1579151153564453
],
[
0.7594097256660461,
0.33247190713882446,
-0.0031017300207167864
],
[
0.12844249606132507,
-0.17089256644248962,
-0.2786954343318939
],
[
-1.8717411756515503,
-0.4012102484703064,
-0.10250572860240936
],
[
-0.19980810582637787,
1.7455567121505737,
-0.2388918548822403
],
[
-1.0917651653289795,
0.14402395486831665,
0.6311313509941101
],
[
1.1912429332733154,
-0.787235677242279,
1.8392798900604248
],
[
1.5608803033828735,
-0.21013015508651733,
-0.311370313167572
],
[
0.37562301754951477,
-0.30238163471221924,
-0.5398502945899963
],
[
-0.09308990836143494,
0.8946657776832581,
0.22001123428344727
],
[
0.8030292987823486,
0.41586175560951233,
-0.6316912770271301
],
[
-0.17838183045387268,
1.0892648696899414,
0.4851747751235962
],
[
-0.1585528403520584,
-0.3798876106739044,
0.16136887669563293
],
[
-0.7972187995910645,
-0.11705484986305237,
-0.7143934369087219
],
[
0.16381694376468658,
-0.3076108992099762,
0.1467977613210678
],
[
-0.12133917212486267,
0.28656142950057983,
-2.2401719093322754
],
[
0.1110372319817543,
-0.0800519585609436,
1.3563379049301147
],
[
0.08021877706050873,
0.029905930161476135,
-0.35855817794799805
],
[
0.5491054654121399,
0.5639479160308838,
0.5641630291938782
],
[
-0.4714752733707428,
0.7783737778663635,
0.10913967341184616
],
[
-0.10561706125736237,
0.5577189326286316,
0.5850587487220764
],
[
-0.2991487681865692,
-1.0111229419708252,
-0.7211505770683289
],
[
-0.5265689492225647,
-0.030164049938321114,
0.34666502475738525
],
[
-1.1290671825408936,
-0.896074116230011,
0.9151194095611572
],
[
0.5020706057548523,
-0.6354728937149048,
0.178166463971138
],
[
-0.7320548295974731,
0.23746657371520996,
0.6397761106491089
],
[
-0.25764164328575134,
-1.0815012454986572,
-0.9005409479141235
],
[
0.013896269723773003,
0.010838129557669163,
0.06777937710285187
],
[
1.358902931213379,
0.17190860211849213,
-0.06309442967176437
],
[
-0.41421008110046387,
-0.10934188961982727,
-0.4407888948917389
],
[
-0.24403664469718933,
0.0645369365811348,
-0.3534623384475708
],
[
-0.3865272104740143,
1.0570266246795654,
0.11681097745895386
],
[
1.4982882738113403,
-1.3226087093353271,
-0.30687054991722107
]
]
| null | [
[
2.197391986846924,
-0.8637229800224304,
-4.093400001525879
],
[
-0.8637229800224304,
3.2872250080108643,
-1.3683090209960938
],
[
-4.093400001525879,
-1.3683090209960938,
6.836269855499268
]
]
| true | null | null | -194.375244 | null | 1.081945 | 2.328465 | {"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 | 2024-08-16T14:17:04 | 11416300150657922963246199555377613665632755215995825070374739022989565238311195009811867334978503342560752006655040650745757336401458626024571197609510669 | PO_1141630015065792296324619 | {"materials-project-id": "mp-126", "temperature": 525, "hash": "2096345489737508205541934178699042780547549270287393905333189394454713825888337501047188840763678879320402290436674410652384974635343169476430503158409500", "id": "MD_2096345489737508205541934"} | MD_2096345489737508205541934 | null | [
"Pt_iter3_0_mp-126_interstitials_FCC2_db100_525_2"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 3881354285231893578201630081605084730138294844219711466130531324057494502942473811102645617555963695952168493368068420171689264598931214532017590993677433 | CO_3881354285231893578201630 | 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 | [
[
7.953539848327637,
0,
0
],
[
0,
8.303739547729492,
0
],
[
0,
2.285433053970337,
7.618110179901123
]
]
| [
[
4.314540863037109,
8.335638046264648,
6.134650230407715
],
[
0.9597700238227844,
6.700163841247559,
4.065320014953613
],
[
7.2787861824035645,
3.979401111602783,
0.17653700709342957
],
[
3.116650104522705,
2.506995916366577,
2.1617300510406494
],
[
2.971442937850952,
1.991631031036377,
4.946940898895264
],
[
6.413265228271484,
1.5055550336837769,
0.09755299985408783
],
[
4.3176751136779785,
7.990879058837891,
0.9507480263710022
],
[
3.840533971786499,
6.698041915893555,
4.272815227508545
],
[
7.70418119430542,
5.354765892028809,
5.913535118103027
],
[
3.909888982772827,
4.424131870269775,
3.5092670917510986
],
[
4.621030807495117,
4.0683112144470215,
0.14806200563907623
],
[
1.8937139511108398,
8.128978729248047,
1.990185022354126
],
[
7.223174095153809,
8.740900039672852,
6.720718860626221
],
[
3.3385860919952393,
4.033989906311035,
7.26073694229126
],
[
0.46347299218177795,
2.5884790420532227,
7.095591068267822
],
[
6.417305946350098,
8.672490119934082,
4.342932224273682
],
[
5.198911190032959,
2.5511300563812256,
5.834657192230225
],
[
1.5921560525894165,
8.55385684967041,
5.985365867614746
],
[
5.678676128387451,
5.989261150360107,
1.2616349458694458
],
[
0.8309299945831299,
2.169887065887451,
1.187945008277893
],
[
5.9039998054504395,
2.891221046447754,
2.655147075653076
],
[
1.8629499673843384,
4.454518795013428,
5.229869842529297
],
[
6.443408966064453,
5.389871120452881,
3.5338659286499023
],
[
5.007779121398926,
4.88225793838501,
5.678150177001953
],
[
2.1942310333251953,
6.465991973876953,
7.331851959228516
],
[
7.593204975128174,
3.1568830013275146,
4.752702236175537
],
[
2.894141912460327,
6.125007152557373,
1.0302269458770752
],
[
0.1085439994931221,
6.120837211608887,
1.698449969291687
],
[
1.5519030094146729,
4.58975887298584,
2.9378631114959717
],
[
0.4765709936618805,
1.5133730173110962,
3.4327659606933594
],
[
4.370843887329102,
9.185845375061035,
3.2315640449523926
],
[
6.764389991760254,
8.295450210571289,
1.749506950378418
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 659743069855614982659637041021655368738627718202697996911189464628267242581046041875951971099108558402305364528075149348498481630381505279833235881083124 | 1 | VASP | DFT-PBE | null | [
[
0.5373746752738953,
0.820606529712677,
0.889031708240509
],
[
0.024704700335860252,
3.5164806842803955,
1.6549336910247803
],
[
-1.7538481950759888,
5.952645301818848,
8.563071250915527
],
[
-1.6467229127883911,
1.7762452363967896,
-2.4824626445770264
],
[
-2.268336057662964,
1.8600324392318726,
-0.3591457009315491
],
[
-3.7779364585876465,
4.832857608795166,
-2.1403777599334717
],
[
0.4999230206012726,
3.7177181243896484,
-1.4832738637924194
],
[
-0.8115012049674988,
2.931678533554077,
-0.567689061164856
],
[
-0.2373826950788498,
-1.3397694826126099,
-6.54197883605957
],
[
2.1614224910736084,
-1.476388931274414,
-1.4564324617385864
],
[
1.1238106489181519,
-1.6860449314117432,
0.7942368984222412
],
[
-0.32394447922706604,
1.726890206336975,
0.47789689898490906
],
[
-2.2637240886688232,
-1.2259294986724854,
0.7730733752250671
],
[
-1.4488552808761597,
-1.53994882106781,
1.7489922046661377
],
[
3.9978785514831543,
-1.57760488986969,
-0.6593266129493713
],
[
0.9894401431083679,
-1.8542619943618774,
1.4931930303573608
],
[
1.749675989151001,
-4.040689945220947,
0.26421478390693665
],
[
0.1708715409040451,
-0.681882381439209,
-0.42766010761260986
],
[
-1.9793365001678467,
-0.6975721716880798,
-0.8293222784996033
],
[
0.5125479102134705,
1.8408657312393188,
-2.2263429164886475
],
[
0.8153432607650757,
0.258293479681015,
-1.0249749422073364
],
[
3.075411796569824,
-1.0108551979064941,
3.778543710708618
],
[
0.005589030217379332,
0.20250019431114197,
2.055995225906372
],
[
1.8409552574157715,
4.43337345123291,
-0.1715443879365921
],
[
-3.2366950511932373,
-2.170987367630005,
-1.1541677713394165
],
[
-2.932286262512207,
1.5747148990631104,
1.4589332342147827
],
[
-0.7071487903594971,
-3.509558916091919,
0.5025643110275269
],
[
2.447315216064453,
0.16103947162628174,
-2.71343731880188
],
[
-1.230846643447876,
-2.894990921020508,
-5.556568145751953
],
[
2.78959059715271,
-4.0746169090271,
0.23776142299175262
],
[
0.32068803906440735,
-4.033598899841309,
0.3609592616558075
],
[
1.5556761026382446,
-1.7916840314865112,
4.741363048553467
]
]
| null | [
[
94.87677764892578,
-9.859759330749512,
6.804090976715088
],
[
-9.859759330749512,
116.33908081054688,
11.681166648864746
],
[
6.804090976715088,
11.681166648864746,
109.19123840332031
]
]
| true | null | null | -172.387848 | null | 3.785527 | 10.575262 | {"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 | 2024-08-16T15:33:47 | 7597446753219486744097664341237303602795221921022249053471789516829981651567950832717782795863122513011479123915245866155851517500664164729397096783613917 | PO_7597446753219486744097664 | {"materials-project-id": "mp-126", "temperature": 2100, "hash": "3209829938723567883682128104627992266261517231725559418493446534811280053849958700494199933065908049152503028080749114784326135460689675105070357751722211", "id": "MD_3209829938723567883682128"} | MD_3209829938723567883682128 | null | [
"Pt_iter2_0_mp-126_elastic_B222_dist03_8_2100_6"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 11393111658273028731083572281813754194761360559305078556645768956941671116138609892045962852669044006070793017124315199007933663561818630424075302844205683 | CO_1139311165827302873108357 | 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,
4.428501129150391,
0
],
[
0,
0,
6.326429843902588
]
]
| [
[
2.3584790229797363,
1.172881007194519,
1.7315700054168701
],
[
1.661985993385315,
2.5493180751800537,
5.526182174682617
],
[
0.5474399924278259,
2.617116928100586,
1.552577018737793
],
[
1.5438590049743652,
0.8448359966278076,
3.8882699012756348
],
[
4.6408867835998535,
2.7520899772644043,
2.3896689414978027
],
[
5.845280170440674,
1.142204999923706,
4.854599952697754
],
[
4.653587818145752,
1.129721999168396,
0.7150369882583618
],
[
3.867619037628174,
2.486927032470703,
4.7587480545043945
],
[
1.0185589790344238,
0.3293040096759796,
0.03585100173950195
],
[
6.317275047302246,
0.27801400423049927,
2.235084056854248
],
[
5.363492012023926,
3.37214994430542,
6.229777812957764
],
[
0.0016820000018924475,
3.279633045196533,
3.9663639068603516
],
[
3.3730580806732178,
0.2347249984741211,
5.3963470458984375
],
[
4.1197710037231445,
0.5063499808311462,
3.1483941078186035
],
[
3.0045270919799805,
3.325161933898926,
0.9524670243263245
],
[
2.2939438819885254,
3.0811400413513184,
3.230509042739868
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10855031711678814101768093526525765521592505347544014658759303954489282504450378364899512854001075003671978585787783590006891454350533493366667911730696256 | 1 | VASP | DFT-PBE | null | [
[
3.4728469848632812,
-3.4260482788085938,
-2.518737316131592
],
[
-2.8047831058502197,
0.2700919210910797,
3.6737968921661377
],
[
1.5178394317626953,
-4.091358184814453,
-2.6371724605560303
],
[
4.540014743804932,
-1.223935842514038,
1.3047511577606201
],
[
1.84067702293396,
-0.4997698664665222,
2.9268109798431396
],
[
-5.71785306930542,
-0.2828383147716522,
-0.1778215765953064
],
[
0.8982096910476685,
0.30485403537750244,
0.9375167489051819
],
[
2.244793653488159,
-2.7752950191497803,
-1.5760890245437622
],
[
1.6292669773101807,
-0.8178303241729736,
0.4710657596588135
],
[
-1.1645183563232422,
7.872499942779541,
-3.560981273651123
],
[
1.6535232067108154,
0.20389392971992493,
1.698864459991455
],
[
-1.9094175100326538,
-2.4050862789154053,
3.7528467178344727
],
[
-3.902134418487549,
1.7999544143676758,
-2.1434743404388428
],
[
-0.2780756652355194,
0.3446844518184662,
1.6689156293869019
],
[
-1.0073769092559814,
2.2452173233032227,
-1.5302975177764893
],
[
-1.012985110282898,
2.480962038040161,
-2.290142297744751
]
]
| null | [
[
275.6448669433594,
-3.6799440383911133,
21.40308952331543
],
[
-3.6799440383911133,
262.8059997558594,
0.2222609966993332
],
[
21.40308952331543,
0.2222609966993332,
283.1457214355469
]
]
| true | null | null | -49.532833 | null | 4.083578 | 8.71854 | {"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 | 2024-08-16T15:00:13 | 10034928028904328269117016876908034160665677564470942035788212355493748166523739501223103865870727819448956446378718152950041764145041275976989689206886455 | PO_1003492802890432826911701 | {"temperature": 2100, "hash": "7739915350941659843248639333245034062553678119419037812618590010142873298007621264278931474080904665183623776712785564838396272461145262389936574553808757", "id": "MD_7739915350941659843248639"} | MD_7739915350941659843248639 | null | [
"Pt_iter3_3_C9BvrCuSR5pUZ9Ec1SBqSvCjV04O_elastic_B222_dist03_3_2100_5"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 10422749951339743736238658948134456322707317137143817237950522595452123331046976928317289509507432501651144105097266687256994850303681877434653559699957384 | CO_1042274995133974373623865 | 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 |
Pt33 | 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,
78
]
| [
"Pt"
]
| [
1
]
| 1 | 33 | [
[
8.122995376586914,
0,
0
],
[
0,
8.122995376586914,
0
],
[
0,
0,
8.122995376586914
]
]
| [
[
1.6442769765853882,
1.8138799667358398,
0.07051099836826324
],
[
0.3348959982395172,
2.215378999710083,
2.308804988861084
],
[
1.7277300357818604,
8.008195877075195,
2.0641040802001953
],
[
6.050759792327881,
2.133394956588745,
0.21373899281024933
],
[
6.121516227722168,
3.7807459831237793,
2.1649909019470215
],
[
4.044972896575928,
2.0362401008605957,
2.1844730377197266
],
[
6.0497589111328125,
7.833539962768555,
7.998618125915527
],
[
8.001420974731445,
3.7282180786132812,
0.10502099990844727
],
[
2.2319719791412354,
5.907217979431152,
7.940567970275879
],
[
7.911848068237305,
5.537919998168945,
2.1759910583496094
],
[
2.20693302154541,
3.9811129570007324,
2.3273990154266357
],
[
3.8966948986053467,
3.4885599613189697,
8.110039710998535
],
[
5.41792106628418,
5.433994770050049,
0.24926799535751343
],
[
4.076275825500488,
6.1046528816223145,
2.299251079559326
],
[
6.200703144073486,
5.577116966247559,
4.071380138397217
],
[
0.09844599664211273,
7.866870880126953,
3.9713449478149414
],
[
1.7233749628067017,
2.0262200832366943,
4.395263195037842
],
[
7.780179977416992,
1.7598830461502075,
6.490738868713379
],
[
1.7943389415740967,
8.067688941955566,
6.1706461906433105
],
[
4.071590900421143,
8.065382957458496,
3.92148494720459
],
[
6.143921852111816,
2.050278902053833,
4.065659999847412
],
[
3.9633901119232178,
1.9631190299987793,
5.778285026550293
],
[
6.300722122192383,
8.000860214233398,
5.4436750411987305
],
[
0.11085499823093414,
4.001308917999268,
4.288825035095215
],
[
1.7926770448684692,
6.02729606628418,
4.6114091873168945
],
[
7.46971321105957,
5.964615821838379,
6.112020015716553
],
[
1.9264229536056519,
3.818429946899414,
6.5258870124816895
],
[
3.9904611110687256,
3.983473062515259,
4.388156890869141
],
[
6.452874183654785,
0.23002499341964722,
2.425189971923828
],
[
4.097957134246826,
6.490365028381348,
6.033039093017578
],
[
5.699569225311279,
4.0271382331848145,
6.348449230194092
],
[
3.6428658962249756,
0.08108200132846832,
8.120369911193848
],
[
0.3403039872646332,
7.559095859527588,
8.065698623657227
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4923539772301653795798127747832305794005852929340657025817299767906378357882324919462144015206080307262571919466974967708541526570300110836715595728765168 | 1 | VASP | DFT-PBE | null | [
[
1.4747347831726074,
-0.07941894233226776,
0.5537840723991394
],
[
-1.7439829111099243,
-1.2222850322723389,
-0.6967104077339172
],
[
2.3797266483306885,
-0.3117762804031372,
0.11578630656003952
],
[
-1.0247299671173096,
-0.5748544335365295,
0.5902466773986816
],
[
-1.275390863418579,
0.18994863331317902,
0.3463318645954132
],
[
-0.24645550549030304,
-1.2278438806533813,
0.18218952417373657
],
[
0.3140009045600891,
-1.3848762512207031,
-0.2428303360939026
],
[
0.5345523357391357,
2.910327911376953,
-0.04602016136050224
],
[
0.9070507884025574,
-0.9908797740936279,
1.4548382759094238
],
[
2.3490490913391113,
2.435298442840576,
-1.8170346021652222
],
[
0.4355930685997009,
1.4406332969665527,
-0.5066565275192261
],
[
-2.417079210281372,
-0.49037036299705505,
0.7383078932762146
],
[
0.9039337635040283,
1.807178020477295,
0.7853598594665527
],
[
-0.9765111804008484,
-0.5150704383850098,
0.21548795700073242
],
[
-3.0989060401916504,
1.0888919830322266,
-1.3419063091278076
],
[
2.929774522781372,
-0.4493468701839447,
0.6850605010986328
],
[
1.6110661029815674,
-0.971827507019043,
0.6144421100616455
],
[
0.3264703154563904,
0.20739492774009705,
-2.0710768699645996
],
[
1.3625216484069824,
1.3082791566848755,
-1.848070740699768
],
[
-1.2109054327011108,
0.9926907420158386,
-0.14697352051734924
],
[
-0.11038164794445038,
1.8498467206954956,
2.037680149078369
],
[
0.35926687717437744,
-2.461747646331787,
1.9600129127502441
],
[
-3.594978094100952,
1.2374951839447021,
0.7828410863876343
],
[
-0.28576192259788513,
-0.6583465337753296,
1.2787859439849854
],
[
1.4564027786254883,
-1.3198333978652954,
-0.8631312251091003
],
[
3.1807093620300293,
-1.621326208114624,
3.469163179397583
],
[
-0.9013550877571106,
0.2435060739517212,
-2.2658839225769043
],
[
-1.0444694757461548,
2.1072030067443848,
-1.965303897857666
],
[
-2.0251781940460205,
-0.9311087727546692,
-3.1987223625183105
],
[
0.21001051366329193,
-0.9838924407958984,
0.4720233082771301
],
[
1.4217759370803833,
-1.383156180381775,
-1.8781065940856934
],
[
-1.1203559637069702,
0.584196925163269,
0.7802198529243469
],
[
-1.0799380540847778,
-0.8240297436714172,
1.8260859251022339
]
]
| null | [
[
40.47208023071289,
-2.807403087615967,
3.1056199073791504
],
[
-2.807403087615967,
38.0968132019043,
3.185347080230713
],
[
3.1056199073791504,
3.185347080230713,
37.18717956542969
]
]
| true | null | null | -187.785507 | null | 2.367177 | 4.978022 | {"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 | 2024-08-16T15:02:50 | 6143675701391090052361044280475013740507744012282005507554456421680280058125736097255441545484714432748762671596665071510838040568367958722712634900787693 | PO_6143675701391090052361044 | {"materials-project-id": "mp-126", "temperature": 2100, "hash": "3209829938723567883682128104627992266261517231725559418493446534811280053849958700494199933065908049152503028080749114784326135460689675105070357751722211", "id": "MD_3209829938723567883682128"} | MD_3209829938723567883682128 | null | [
"Pt_iter3_0_mp-126_interstitials_FCC2_db100_2100_0"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 11138976106669335794364394463224733664168747716423023869026952955011896065117815236177142450300538627627909815676468271074226920346112265940082763542074887 | CO_1113897610666933579436439 | 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
]
]
| [
[
0.22666700184345245,
0.2335119992494583,
0.27117499709129333
],
[
0.1783120036125183,
0.2177630066871643,
4.0545148849487305
],
[
0.16952499747276306,
4.055315017700195,
0.18699799478054047
],
[
0.11706800013780594,
3.970099925994873,
4.033989906311035
],
[
3.989006996154785,
0.13385799527168274,
0.177946999669075
],
[
4.019552230834961,
0.15267400443553925,
4.067747116088867
],
[
4.042718887329102,
4.0487260818481445,
0.10298100113868713
],
[
4.020108222961426,
4.0131049156188965,
3.9540929794311523
],
[
0.07249200344085693,
2.0171680450439453,
2.0734729766845703
],
[
0.20666800439357758,
2.0601251125335693,
5.90949010848999
],
[
0.1733749955892563,
5.9054670333862305,
2.056057929992676
],
[
0.21801899373531342,
5.894364833831787,
5.8836212158203125
],
[
4.052828788757324,
2.047715902328491,
2.075303077697754
],
[
3.9832210540771484,
2.0477020740509033,
5.935091972351074
],
[
4.021166801452637,
5.962006092071533,
2.04777193069458
],
[
4.031003952026367,
5.858726978302002,
5.881371021270752
],
[
2.078052043914795,
0.07610300183296204,
2.034533977508545
],
[
2.0767619609832764,
0.1476680040359497,
5.893113136291504
],
[
2.082801103591919,
4.068137168884277,
2.0109550952911377
],
[
1.9974859952926636,
4.025282859802246,
5.936223030090332
],
[
5.88001012802124,
0.15865999460220337,
2.098069906234741
],
[
5.874957084655762,
0.23385199904441833,
5.908545970916748
],
[
5.942139148712158,
4.0305938720703125,
2.0519649982452393
],
[
5.930450916290283,
4.029448986053467,
5.875907897949219
],
[
2.010953903198242,
2.0795140266418457,
0.09785199910402298
],
[
2.086374044418335,
2.0427489280700684,
4.03017520904541
],
[
2.0346789360046387,
5.898701190948486,
0.20243500173091888
],
[
2.0104589462280273,
5.931361198425293,
4.035201072692871
],
[
5.873870849609375,
2.0390560626983643,
0.1665710061788559
],
[
5.964611053466797,
2.0305349826812744,
4.020674228668213
],
[
5.86395788192749,
5.870622158050537,
0.23154300451278687
],
[
5.919972896575928,
5.921699047088623,
4.018599987030029
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7191856356591018676107880763805514291502945015652059580614054545928768200511551553761699124448102444039259774014562330584270727518342428975044033960095523 | 1 | VASP | DFT-PBE | null | [
[
8.571739196777344,
8.98936653137207,
7.395117282867432
],
[
11.859231948852539,
9.428105354309082,
-2.885800838470459
],
[
10.12848949432373,
-3.88462495803833,
11.389248847961426
],
[
9.173986434936523,
-0.3670574128627777,
-3.187311887741089
],
[
-1.9375535249710083,
11.971726417541504,
9.618292808532715
],
[
-1.9319953918457031,
7.262997150421143,
-2.576427698135376
],
[
-2.391211986541748,
-3.3845059871673584,
8.606583595275879
],
[
-1.0010191202163696,
-0.8718288540840149,
-0.2168446034193039
],
[
10.103389739990234,
3.219127893447876,
0.8477990627288818
],
[
8.491569519042969,
2.2645421028137207,
-10.633456230163574
],
[
10.844057083129883,
-11.266051292419434,
3.772664785385132
],
[
8.303874015808105,
-9.00698471069336,
-9.292032241821289
],
[
-1.908950686454773,
1.1111863851547241,
0.4362970292568207
],
[
-0.8665157556533813,
2.0622594356536865,
-7.63458251953125
],
[
-1.2888191938400269,
-9.582464218139648,
3.1973774433135986
],
[
-2.0409224033355713,
-9.563566207885742,
-11.198761940002441
],
[
1.362058401107788,
10.701799392700195,
3.61405348777771
],
[
2.117307186126709,
11.432721138000488,
-9.846043586730957
],
[
0.7002909183502197,
-2.3069920539855957,
1.9287656545639038
],
[
3.5041868686676025,
-1.0443202257156372,
-8.560664176940918
],
[
-11.187076568603516,
10.957650184631348,
1.6907334327697754
],
[
-9.825098037719727,
8.113485336303711,
-10.016983985900879
],
[
-8.393245697021484,
-1.9430692195892334,
1.8492039442062378
],
[
-11.820713996887207,
-2.7061843872070312,
-10.008689880371094
],
[
3.660442352294922,
1.0908907651901245,
10.340446472167969
],
[
0.7441452145576477,
1.3173729181289673,
-1.820813536643982
],
[
2.984797716140747,
-11.874303817749023,
8.739681243896484
],
[
2.4266018867492676,
-8.454414367675781,
-2.464205265045166
],
[
-10.283617973327637,
3.89309024810791,
10.389452934265137
],
[
-10.309587478637695,
2.5335774421691895,
-0.3450680077075958
],
[
-9.164933204650879,
-8.764622688293457,
8.356719017028809
],
[
-10.625373840332031,
-11.328909873962402,
-1.484372854232788
]
]
| null | [
[
448.8186340332031,
-0.5434269905090332,
-0.11439300328493118
],
[
-0.5434269905090332,
448.58453369140625,
-2.7287979125976562
],
[
-0.11439300328493118,
-2.7287979125976562,
451.751220703125
]
]
| true | null | null | -116.690392 | null | 11.575328 | 16.208059 | {"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 | 2024-08-16T14:40:22 | 11199397600771642355893446125699005924556868600880695159238055298740653287455745848369826144063488805474684851991636286380027310737126076115674902279701685 | PO_1119939760077164235589344 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter0_T2100_0_mp-126_elastic_B222_dist03_5_24"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 26386777895047848947142530153124155665541348759474953391471816675919220556018612444248490811577886441658530209617548623515017760820583773562620676727119 | CO_2638677789504784894714253 | 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 | [
[
6.796413898468018,
0,
0
],
[
0,
7.095664978027344,
0
],
[
0,
1.5751429796218872,
5.2504777908325195
]
]
| [
[
0.9979040026664734,
1.6823680400848389,
0.3866199851036072
],
[
3.240346908569336,
3.1641199588775635,
4.172486782073975
],
[
1.2324069738388062,
6.159822940826416,
3.991734027862549
],
[
1.7610390186309814,
5.554778099060059,
1.3511580228805542
],
[
5.404311180114746,
2.780005931854248,
5.006661891937256
],
[
4.62224817276001,
2.7132320404052734,
2.0654959678649902
],
[
5.816283226013184,
7.371798038482666,
2.171220064163208
],
[
4.723841190338135,
5.123641014099121,
1.3820359706878662
],
[
6.465639114379883,
7.989490032196045,
4.894489765167236
],
[
1.327659010887146,
1.6343660354614258,
3.0396170616149902
],
[
5.8119401931762695,
5.449079990386963,
4.766110897064209
],
[
0.1393519937992096,
3.6362009048461914,
2.546844005584717
],
[
3.0464589595794678,
0.6136320233345032,
1.521888017654419
],
[
3.6881489753723145,
7.81157112121582,
4.301948070526123
],
[
2.376807928085327,
3.423151969909668,
0.8952069878578186
],
[
3.716938018798828,
5.4693498611450195,
3.5441360473632812
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8788761651031096806372591021288898005346101275768491484024672197665317826185598386967136567636558308887992582888395040426866833167508299774477249383142540 | 1 | VASP | DFT-PBE | null | [
[
-3.2314398288726807,
-3.578587055206299,
-1.9460426568984985
],
[
-4.3579487800598145,
1.0835975408554077,
-0.7341563105583191
],
[
1.5681990385055542,
-0.1979738473892212,
-1.4115709066390991
],
[
-2.1536245346069336,
4.212510108947754,
1.1684579849243164
],
[
-2.8028135299682617,
7.505592346191406,
0.7960516214370728
],
[
0.3304530382156372,
-1.7913527488708496,
-0.6886256337165833
],
[
0.5690625309944153,
0.1662333458662033,
1.4965295791625977
],
[
0.22282105684280396,
1.0766781568527222,
-0.9507095813751221
],
[
4.029404640197754,
-6.983502388000488,
0.2451985627412796
],
[
0.5126038789749146,
-1.4502413272857666,
1.6401572227478027
],
[
0.9676757454872131,
-2.3334460258483887,
0.4261486530303955
],
[
-0.9878106713294983,
3.2245140075683594,
0.2029745876789093
],
[
2.3685193061828613,
-0.5227775573730469,
-0.3029036223888397
],
[
-0.0979059711098671,
0.0718371719121933,
0.7063517570495605
],
[
4.903048515319824,
-0.8240345120429993,
-0.12330994009971619
],
[
-1.840286135673523,
0.3410036563873291,
-0.5246047377586365
]
]
| null | [
[
45.62198257446289,
-9.445854187011719,
0.07081799954175949
],
[
-9.445854187011719,
68.11801147460938,
5.9417572021484375
],
[
0.07081799954175949,
5.9417572021484375,
19.75763511657715
]
]
| true | null | null | -87.086578 | null | 3.5086 | 8.066321 | {"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 | 2024-08-16T15:28:27 | 2053835594450953252166622473062070080287482059960117939570768593673615421238236331091407695951182378791534949681626519055458743725359450446994991422728094 | PO_2053835594450953252166622 | {"temperature": 2100, "hash": "7739915350941659843248639333245034062553678119419037812618590010142873298007621264278931474080904665183623776712785564838396272461145262389936574553808757", "id": "MD_7739915350941659843248639"} | MD_7739915350941659843248639 | null | [
"Pt_iter2_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_elastic_B222_dist03_8_2100_6"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 9144638650494068245147512919940701704905463229327828083121266244643279100342810120076103538222182777477018979071645647079728008103485849935607362461057632 | CO_9144638650494068245147512 | 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 |
Pt33 | 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,
78
]
| [
"Pt"
]
| [
1
]
| 1 | 33 | [
[
7.953539848327637,
0,
0
],
[
0,
7.953539848327637,
0
],
[
0,
0,
7.953539848327637
]
]
| [
[
7.469995021820068,
7.506629943847656,
7.40942907333374
],
[
2.5340099334716797,
2.5975968837738037,
7.62407112121582
],
[
7.535830974578857,
2.5945041179656982,
2.5130441188812256
],
[
2.569951057434082,
7.511195182800293,
2.5666019916534424
],
[
3.9999589920043945,
0.03322499990463257,
0.015306999906897545
],
[
6.039270877838135,
2.047555923461914,
0.06596300005912781
],
[
4.091136932373047,
2.0111310482025146,
2.021099090576172
],
[
5.9674072265625,
0.057197000831365585,
2.0149760246276855
],
[
0.06140900030732155,
4.056891918182373,
0.06023800000548363
],
[
2.0208420753479004,
6.02863883972168,
0.06075200065970421
],
[
0.05705000087618828,
6.0277252197265625,
2.0291171073913574
],
[
2.0849030017852783,
3.9791998863220215,
2.0260419845581055
],
[
4.281363010406494,
4.223316192626953,
0.05154800042510033
],
[
5.79912805557251,
5.829189777374268,
0.08325900137424469
],
[
4.269443988800049,
5.782914161682129,
1.9879980087280273
],
[
5.839231014251709,
4.237277984619141,
1.9663150310516357
],
[
0.029580000787973404,
0.08585000038146973,
4.021262168884277
],
[
2.031157970428467,
2.038132905960083,
4.059295177459717
],
[
0.08549799770116806,
2.034168004989624,
6.048692226409912
],
[
2.0636661052703857,
0.0056870002299547195,
5.9871439933776855
],
[
4.186034202575684,
0.08483800292015076,
4.260631084442139
],
[
5.832161903381348,
1.9986480474472046,
4.25705099105835
],
[
4.180604934692383,
1.9989880323410034,
5.846540927886963
],
[
5.725216865539551,
0.11008799821138382,
5.813953876495361
],
[
0.13485799729824066,
4.12910795211792,
4.2716450691223145
],
[
1.9683409929275513,
5.683832168579102,
4.210494041442871
],
[
0.06177400052547455,
5.798370838165283,
5.751453876495361
],
[
2.016977071762085,
4.218929767608643,
5.849512100219727
],
[
4.05746603012085,
3.992224931716919,
4.004977226257324
],
[
6.0136542320251465,
6.008710861206055,
4.011439800262451
],
[
4.066862106323242,
6.002961158752441,
5.964395046234131
],
[
6.036602020263672,
4.015231132507324,
5.996664047241211
],
[
1.0510280132293701,
0.9944909811019897,
1.0712380409240723
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 361707647850950208436958067951238604192372754131155037584889295429376021500009434436635732269540361173196820070903146966090858685004838175512366856868699 | 1 | VASP | DFT-PBE | null | [
[
3.226865530014038,
2.810441732406616,
2.957127332687378
],
[
-3.137831449508667,
-3.478811264038086,
2.464027166366577
],
[
2.369474172592163,
-3.481708526611328,
-2.96675443649292
],
[
-2.9217004776000977,
1.6241601705551147,
-2.5806221961975098
],
[
-0.3604002594947815,
0.3682272434234619,
0.575032651424408
],
[
0.4176039695739746,
-0.4758341610431671,
0.03416956961154938
],
[
-0.6747300624847412,
-0.2210516631603241,
-0.05353358015418053
],
[
0.7275354862213135,
0.13533194363117218,
-0.11560141295194626
],
[
0.2756733000278473,
-0.30226680636405945,
0.20078681409358978
],
[
-0.08961457759141922,
0.29059290885925293,
0.2050715833902359
],
[
0.2845316231250763,
0.4048406779766083,
-0.0016637899680063128
],
[
-0.37743648886680603,
-0.03863656893372536,
-0.3055906891822815
],
[
-6.055876731872559,
-6.169906139373779,
-2.4429447650909424
],
[
6.667935848236084,
6.884252071380615,
-2.1738717555999756
],
[
-7.593163967132568,
6.735814094543457,
2.498535394668579
],
[
6.4681267738342285,
-6.489421367645264,
2.1106996536254883
],
[
0.22980278730392456,
0.12439513206481934,
-0.3613174855709076
],
[
-0.05667499080300331,
-0.44577956199645996,
-0.5606197714805603
],
[
0.24142594635486603,
-0.591727614402771,
0.5696810483932495
],
[
-0.7729333639144897,
0.2680200934410095,
0.41523101925849915
],
[
-6.156047344207764,
-1.274901032447815,
-7.015659809112549
],
[
5.101449966430664,
1.9227622747421265,
-5.3107194900512695
],
[
-5.265822887420654,
2.7424404621124268,
4.853932857513428
],
[
7.334473609924316,
-2.2011055946350098,
7.019464492797852
],
[
-2.6664748191833496,
-6.3524699211120605,
-5.132284641265869
],
[
2.9492616653442383,
7.631147384643555,
-8.050983428955078
],
[
-1.99103581905365,
6.25990104675293,
5.627852916717529
],
[
2.5584306716918945,
-5.938160419464111,
7.330280303955078
],
[
-0.00004994999835616909,
-0.05642250180244446,
0.07540284097194672
],
[
0.3619171380996704,
0.1341908872127533,
-0.1810004860162735
],
[
-0.6217165589332581,
-0.5286160707473755,
0.2775588035583496
],
[
-0.08612702786922455,
0.004466929938644171,
0.248325377702713
],
[
-0.38676875829696655,
-0.2943093776702881,
-0.20999078452587128
]
]
| null | [
[
96.76040649414062,
1.029876947402954,
5.215476036071777
],
[
1.029876947402954,
96.831787109375,
-0.751006007194519
],
[
5.215476036071777,
-0.751006007194519,
96.06893157958984
]
]
| true | null | null | -180.293304 | null | 4.300077 | 11.478279 | {"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 | 2024-08-16T14:59:34 | 2700585837365000440790529596283923485157406658143198229865648633554077868908519684606823510681977474380501761265089760101257859531341924761397906206903990 | PO_2700585837365000440790529 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter0_T2100_0_mp-126_interstitials_FCC_interTd_16"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 8780895658781335930641142412342769428077899519292656022633811329204914738817718490828176045126695183751723129785685818569145519071382433356338123503700622 | CO_8780895658781335930641142 | 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 | [
[
10.33960247039795,
0,
0
],
[
0,
7.953539848327637,
0
],
[
0,
0,
7.953539848327637
]
]
| [
[
0.09106799960136414,
0.015728000551462173,
0.04944299906492233
],
[
0.08535400032997131,
0.0700410008430481,
4.063023090362549
],
[
0.06601200252771378,
4.0427680015563965,
0.08594399690628052
],
[
0.03522700071334839,
4.049192905426025,
4.037198066711426
],
[
4.043912887573242,
0.025022000074386597,
0.059206001460552216
],
[
3.962996006011963,
0.06627999991178513,
3.9623939990997314
],
[
4.016902923583984,
4.062544822692871,
0.04485100135207176
],
[
3.998976945877075,
3.9707159996032715,
4.013913154602051
],
[
0.027197999879717827,
2.0069310665130615,
2.010891914367676
],
[
0.014608999714255333,
1.9924850463867188,
6.019862174987793
],
[
0.053075000643730164,
6.05065393447876,
2.1053950786590576
],
[
0.09887800365686417,
6.001420021057129,
6.024878978729248
],
[
4.082117080688477,
2.0145740509033203,
2.0873730182647705
],
[
3.9985010623931885,
2.104288101196289,
6.03133487701416
],
[
3.989751100540161,
5.9471259117126465,
2.046257972717285
],
[
4.043107032775879,
5.9643449783325195,
6.037014007568359
],
[
2.03421688079834,
0.014551999978721142,
2.064595937728882
],
[
2.080709934234619,
0.07464999705553055,
6.004518985748291
],
[
1.9773839712142944,
4.010904788970947,
1.9941790103912354
],
[
2.021470069885254,
4.045352935791016,
6.036774158477783
],
[
5.99769401550293,
0.007519000209867954,
2.053481101989746
],
[
6.026950836181641,
0.055465999990701675,
5.927875995635986
],
[
5.988741874694824,
4.049980163574219,
2.0392301082611084
],
[
6.047680854797363,
4.043912887573242,
6.00078821182251
],
[
2.0188300609588623,
2.0287160873413086,
0.04205099865794182
],
[
2.047645092010498,
2.0001840591430664,
4.06975793838501
],
[
2.0437378883361816,
5.965846061706543,
0.11626800149679184
],
[
2.01904296875,
6.077117919921875,
4.032100200653076
],
[
6.050808906555176,
1.9840489625930786,
0.01167299970984459
],
[
6.054932117462158,
2.0160090923309326,
4.11510705947876
],
[
5.995200157165527,
5.956478118896484,
0.023385999724268913
],
[
6.016417026519775,
6.052364826202393,
4.018441200256348
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10132613890317559856117624673315932297770597792538177580795736801972092890518735115223693343615524771281621737978941550660470452329064722874316607293250828 | 1 | VASP | DFT-PBE | null | [
[
0.2809374928474426,
0.005214700009673834,
0.01384321041405201
],
[
-0.1307103931903839,
0.07141059637069702,
-0.05413619056344032
],
[
-0.0664641410112381,
-0.11772747337818146,
-0.20664095878601074
],
[
0.5439614653587341,
-0.23348799347877502,
0.002050289884209633
],
[
0.11047579348087311,
0.16254191100597382,
-0.09662550687789917
],
[
0.953710675239563,
-0.35813912749290466,
0.741987407207489
],
[
0.3206317126750946,
-0.9266871213912964,
0.2547689378261566
],
[
0.20434701442718506,
0.5263325572013855,
0.03092885948717594
],
[
0.4734381437301636,
0.06899266690015793,
0.1799938678741455
],
[
0.3480384945869446,
0.27453500032424927,
0.042456988245248795
],
[
-0.04007207974791527,
-0.15678252279758453,
-0.1742423176765442
],
[
0.1491653472185135,
0.08597791194915771,
0.10497778654098511
],
[
-0.06432747095823288,
0.30133822560310364,
-0.754083514213562
],
[
0.5448870062828064,
-0.4793455898761749,
0.17023266851902008
],
[
0.4467904567718506,
0.32900482416152954,
0.2127833068370819
],
[
0.02651410922408104,
0.5639561414718628,
-0.5483468174934387
],
[
-0.16097740828990936,
0.5034306049346924,
-0.6036502718925476
],
[
-0.16372747719287872,
-0.41561388969421387,
0.6028804183006287
],
[
0.17309525609016418,
-0.4376221299171448,
0.9119313359260559
],
[
-0.2849430739879608,
-0.15631596744060516,
-0.3144083023071289
],
[
-0.23757299780845642,
0.0432630218565464,
-0.14114432036876678
],
[
-0.6204677820205688,
-0.11991357058286667,
0.36851927638053894
],
[
-0.20266534388065338,
-0.22276635468006134,
0.033204108476638794
],
[
-0.3499201536178589,
-0.1555122286081314,
-0.033625271171331406
],
[
0.12301225960254669,
-0.10879930108785629,
0.22486692667007446
],
[
-0.6048021912574768,
0.741917073726654,
-0.47703009843826294
],
[
-0.3060099482536316,
0.7614362239837646,
-0.6590418815612793
],
[
0.14092445373535156,
-0.9493390917778015,
0.2680194675922394
],
[
-0.6193665266036987,
0.14795775711536407,
0.08283714205026627
],
[
-0.4058551788330078,
0.13607129454612732,
-0.30936139822006226
],
[
-0.07243107259273529,
0.33877885341644287,
0.16518649458885193
],
[
-0.5099198222160339,
-0.22437551617622375,
-0.038650691509246826
]
]
| null | [
[
-21.178972244262695,
0.10916599631309509,
0.5579410195350647
],
[
0.1091649979352951,
-35.5038948059082,
-0.2875550091266632
],
[
0.5579410195350647,
-0.2875550091266632,
-35.65752029418945
]
]
| true | null | null | -180.309677 | null | 0.591032 | 1.260307 | {"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 | 2024-08-16T15:22:42 | 12530048442741740000653025458717950900407619242391557541935909584455386032084233380035593193253253176501963544275982816260209320005631253962417983183755470 | PO_1253004844274174000065302 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter0_T2100_0_mp-126_elastic_B222_dist03_0_7"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 1699551829037157811262299256905585505019123107792422614179927215393010377689215553370248078141643036199960031690287262397345384583364891251491506232500930 | CO_1699551829037157811262299 | 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 |
Pt33 | 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,
78
]
| [
"Pt"
]
| [
1
]
| 1 | 33 | [
[
7.953539848327637,
0,
0
],
[
0,
7.953539848327637,
0
],
[
0,
0,
7.953539848327637
]
]
| [
[
7.47145414352417,
7.499510765075684,
7.41284704208374
],
[
2.535094976425171,
2.587104082107544,
7.619783878326416
],
[
7.5342020988464355,
2.586625099182129,
2.5223779678344727
],
[
2.5591320991516113,
7.509913921356201,
2.563033103942871
],
[
3.9980061054229736,
0.028605999425053596,
0.011947999708354473
],
[
6.039951801300049,
2.0594840049743652,
0.04865799844264984
],
[
4.099886894226074,
2.013478994369507,
2.0332610607147217
],
[
5.958414077758789,
0.05582199990749359,
2.024522066116333
],
[
0.0681769996881485,
4.064606189727783,
0.0539110004901886
],
[
2.0110650062561035,
6.02813720703125,
0.05011700093746185
],
[
0.044762998819351196,
6.0206170082092285,
2.028372049331665
],
[
2.0961639881134033,
3.9806060791015625,
2.015669107437134
],
[
4.241292953491211,
4.193864822387695,
0.03955800086259842
],
[
5.846766948699951,
5.871002197265625,
0.0628030002117157
],
[
4.217713832855225,
5.830185890197754,
2.0003199577331543
],
[
5.88749885559082,
4.204535961151123,
1.9913020133972168
],
[
0.02181899920105934,
0.0861319974064827,
4.038740158081055
],
[
2.031399965286255,
2.0366768836975098,
4.064207077026367
],
[
0.07874300330877304,
2.0260770320892334,
6.0438151359558105
],
[
2.054482936859131,
7.947950839996338,
5.990187168121338
],
[
4.148490905761719,
0.07615199685096741,
4.218094825744629
],
[
5.884419918060303,
1.9984790086746216,
4.2074971199035645
],
[
4.135488986968994,
1.9999150037765503,
5.895195007324219
],
[
5.78019905090332,
0.10030800104141235,
5.845701217651367
],
[
0.11986599862575531,
4.109625816345215,
4.233272075653076
],
[
1.9677599668502808,
5.748929977416992,
4.169198036193848
],
[
0.053112998604774475,
5.846958160400391,
5.785539150238037
],
[
2.0218780040740967,
4.185801982879639,
5.888881206512451
],
[
4.052343845367432,
3.983159065246582,
4.003393173217773
],
[
6.0409369468688965,
6.003296852111816,
4.011959075927734
],
[
4.062684059143066,
5.991799831390381,
5.975131034851074
],
[
6.040555953979492,
4.01085901260376,
6.001875877380371
],
[
1.0586520433425903,
0.9917680025100708,
1.0709799528121948
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6756772376497838243914325922836589012972037412331987321595887772112420326925439185462823660253387796881671456070813623384209881486998152035015029335967143 | 1 | VASP | DFT-PBE | null | [
[
4.38805627822876,
4.046241283416748,
4.063697338104248
],
[
-4.089671611785889,
-4.219862937927246,
3.4684691429138184
],
[
3.5000250339508057,
-4.428963661193848,
-4.111182689666748
],
[
-3.831887722015381,
2.5465033054351807,
-3.478586435317993
],
[
-0.32088321447372437,
0.33077579736709595,
0.5288440585136414
],
[
0.3980626165866852,
-0.49961233139038086,
0.19481134414672852
],
[
-0.6922889351844788,
-0.14254999160766602,
-0.1589583456516266
],
[
0.7676854729652405,
0.08021768182516098,
-0.17616109549999237
],
[
0.16637985408306122,
-0.4220503270626068,
0.18944013118743896
],
[
-0.017435360699892044,
0.32310622930526733,
0.26803281903266907
],
[
0.3343217968940735,
0.4995715618133545,
-0.014255749993026257
],
[
-0.4141363799571991,
-0.0679134801030159,
-0.14954543113708496
],
[
-2.433269500732422,
-2.5407681465148926,
-0.9978654980659485
],
[
2.7708609104156494,
2.811206102371216,
-0.40315866470336914
],
[
-3.3743765354156494,
2.803218126296997,
1.0082305669784546
],
[
2.2606680393218994,
-2.4350368976593018,
0.5444312691688538
],
[
0.3017253875732422,
0.07185187935829163,
-0.5464860200881958
],
[
-0.0356522798538208,
-0.33287835121154785,
-0.5586414337158203
],
[
0.25588303804397583,
-0.4128502309322357,
0.6078594326972961
],
[
-0.5694186687469482,
0.30679625272750854,
0.38613954186439514
],
[
-2.3607900142669678,
-0.2623269259929657,
-2.9253556728363037
],
[
1.6501866579055786,
0.803891658782959,
-1.9342801570892334
],
[
-1.8865199089050293,
1.3823637962341309,
1.5570122003555298
],
[
3.1153526306152344,
-0.8521871566772461,
3.053835868835449
],
[
-1.137312889099121,
-2.9298033714294434,
-2.0242791175842285
],
[
1.693398118019104,
3.607076644897461,
-4.015866279602051
],
[
-0.6457428336143494,
2.7112863063812256,
2.648573160171509
],
[
1.3770684003829956,
-2.5172948837280273,
3.131516456604004
],
[
0.00959801021963358,
0.04238608852028847,
0.15825745463371277
],
[
-0.11629422754049301,
0.16317269206047058,
-0.20889098942279816
],
[
-0.47208648920059204,
-0.20808255672454834,
0.004128050059080124
],
[
-0.10843636095523834,
-0.021630069240927696,
0.11532483249902725
],
[
-0.48325517773628235,
-0.23610079288482666,
-0.22517670691013336
]
]
| null | [
[
81.9793930053711,
1.6250829696655273,
4.323739051818848
],
[
1.6250829696655273,
81.67909240722656,
-0.08317899703979492
],
[
4.323739051818848,
-0.08317899703979492,
81.02599334716797
]
]
| true | null | null | -185.013245 | null | 2.510101 | 7.220855 | {"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 | 2024-08-16T14:17:03 | 13287887624088700219652041795086444077977676748551307912652967315753496373145122680601461185095156491367300421334983378106390922121908163451971408044122768 | PO_1328788762408870021965204 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter0_T2100_0_mp-126_interstitials_FCC_interTd_10"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 399550188677381744268595211918695525830526943738844585982278746150565083125697934723062409604935675272318158894729200012605777197572839010783779934349941 | CO_3995501886773817442685952 | 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
]
]
| [
[
1.5819580554962158,
1.5994659662246704,
1.5664490461349487
],
[
1.609684944152832,
1.5666290521621704,
4.728758811950684
],
[
1.5542060136795044,
4.777012825012207,
1.5956079959869385
],
[
1.5792920589447021,
4.762225151062012,
4.739940166473389
],
[
4.75278377532959,
1.5683939456939697,
1.5732020139694214
],
[
4.767721176147461,
1.604200005531311,
4.717158794403076
],
[
4.7530999183654785,
4.75593900680542,
1.5826679468154907
],
[
4.717418193817139,
4.727537155151367,
4.74025297164917
],
[
6.300568103790283,
6.320871829986572,
0.0095210000872612
],
[
-0.019311999902129173,
6.271297931671143,
3.165442943572998
],
[
6.317097187042236,
3.1514968872070312,
0.026391999796032906
],
[
0.02346000075340271,
3.17854905128479,
3.1593410968780518
],
[
1.2750309705734253,
6.308328151702881,
6.324530124664307
],
[
3.1770999431610107,
6.318141937255859,
3.160828113555908
],
[
3.180061101913452,
3.1498959064483643,
0.007977000437676907
],
[
3.143342971801758,
3.2043159008026123,
3.186940908432007
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8604570677604091039036218118248888162177228031273759349691985103350493866884654777056570668564169913006901857181530327208030060171155555674093350546804506 | 1 | VASP | DFT-PBE | null | [
[
0.1113537922501564,
-0.28192102909088135,
0.18087802827358246
],
[
1.1409817934036255,
0.14683982729911804,
-7.389272212982178
],
[
0.42534923553466797,
-0.20393012464046478,
-0.38743215799331665
],
[
1.2999794483184814,
-0.9240054488182068,
-7.695440769195557
],
[
-0.08657266944646835,
0.1707845777273178,
0.3222062885761261
],
[
1.2647368907928467,
-0.5271440744400024,
-6.916840076446533
],
[
-0.10961911082267761,
-0.3207155764102936,
-0.11637133359909058
],
[
1.416926622390747,
0.06723473221063614,
-7.173364639282227
],
[
-1.0552914142608643,
0.6439424157142639,
6.498068332672119
],
[
0.003602840006351471,
0.6534441113471985,
0.19617992639541626
],
[
-1.2661492824554443,
-0.09057094901800156,
7.431148052215576
],
[
-0.1504593789577484,
-0.17322589457035065,
0.07850146293640137
],
[
-1.5731532573699951,
0.7593849897384644,
8.27023983001709
],
[
-0.09306565672159195,
0.20484021306037903,
-0.03769676014780998
],
[
-1.3244633674621582,
0.20487749576568604,
7.108878135681152
],
[
-0.004293839912861586,
-0.32991811633110046,
-0.3695986866950989
]
]
| null | [
[
1.4298490285873413,
-0.48423200845718384,
-11.759614944458008
],
[
-0.48423200845718384,
55.448486328125,
1.9787299633026123
],
[
-11.759614944458008,
1.9787299633026123,
50.746498107910156
]
]
| true | null | null | -87.978485 | null | 3.93037 | 8.452712 | {"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 | 2024-08-16T15:22:07 | 8271949544564352693743134306446410514868492083712498707731042981143255996167084887304961676754599102162134651672041536988369008708569082821488059812582856 | PO_8271949544564352693743134 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | null | [
"Pt_iter1_3_C9BvrCuSR5pUZ9Ec1SBqSvCjV04O_elastic_B222_dist03_11_5"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 3928193648476335100044924415781415961444761725744826667798427183524715305168411251920829133017388237512431479780765114161729422143178363359548197057030004 | CO_3928193648476335100044924 | 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 | [
[
2.7601799964904785,
-5.608823776245117,
0
],
[
2.7601799964904785,
3.952716112136841,
0
],
[
0,
0,
9.522549629211426
]
]
| [
[
1.4210319519042969,
0.872044026851654,
1.168908953666687
],
[
1.455899953842163,
0.8285920023918152,
5.950337886810303
],
[
2.6719648838043213,
3.1898460388183594,
1.2103849649429321
],
[
2.7013230323791504,
3.169023036956787,
5.965871810913086
],
[
2.823867082595825,
-1.5648490190505981,
1.1788660287857056
],
[
2.833482027053833,
-1.5253950357437134,
5.933611869812012
],
[
4.10831880569458,
0.7590389847755432,
1.1925079822540283
],
[
4.064976215362549,
0.7286229729652405,
5.965760231018066
],
[
1.3896249532699585,
-0.7527949810028076,
3.563494920730591
],
[
1.4033089876174927,
-0.8110989928245544,
8.335437774658203
],
[
2.700148105621338,
1.5321520566940308,
3.5863869190216064
],
[
2.731494903564453,
1.5610129833221436,
8.326854705810547
],
[
2.82865309715271,
-3.1683220863342285,
3.547286033630371
],
[
2.8335459232330322,
-3.155297040939331,
8.327994346618652
],
[
4.125246047973633,
-0.8684470057487488,
3.561491012573242
],
[
4.070005893707275,
-0.7941269874572754,
8.365203857421875
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8963966084463888086006385985468834159041120676157503386464540050960613250653110913268214959612935843441393575449627965334378917411979671913092562663358693 | 1 | VASP | DFT-PBE | null | [
[
3.706441640853882,
4.794480323791504,
-0.09510400891304016
],
[
3.486844539642334,
5.394298553466797,
0.033811699599027634
],
[
-5.253795146942139,
-3.95811128616333,
0.09775493294000626
],
[
-5.86381196975708,
-4.1591949462890625,
-0.02030118927359581
],
[
5.806046485900879,
4.861196041107178,
0.13137532770633698
],
[
4.129787445068359,
2.0856339931488037,
-0.058743420988321304
],
[
-4.5223212242126465,
-5.653576850891113,
0.1909354329109192
],
[
-1.906782865524292,
-3.357503652572632,
-0.0971236303448677
],
[
4.175661563873291,
5.3657546043396,
-0.12483177334070206
],
[
6.092398643493652,
7.934985637664795,
0.09476792812347412
],
[
-5.363505840301514,
-4.377801418304443,
-0.07199086993932724
],
[
-8.153946876525879,
-6.44018030166626,
0.047501690685749054
],
[
5.571887969970703,
4.540983200073242,
0.11970674991607666
],
[
6.351987361907959,
4.2626423835754395,
-0.24563483893871307
],
[
-4.097152233123779,
-5.476003646850586,
0.04758135974407196
],
[
-4.159881591796875,
-5.817661762237549,
-0.04972736909985542
]
]
| null | [
[
69.69491577148438,
76.4327392578125,
-0.6906579732894897
],
[
76.4327392578125,
90.95787048339844,
-0.837119996547699
],
[
-0.6906579732894897,
-0.837119996547699,
-2.3744990825653076
]
]
| true | null | null | -82.774681 | null | 7.031873 | 10.390622 | {"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 | 2024-08-16T14:12:58 | 8450678437558628688497795852088300072582123870192719145645005755083312645960034180915966087144526422486809210122117439529741876610049783086065429257360757 | PO_8450678437558628688497795 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | null | [
"Pt_iter1_2_5COO2H3XeXwKrq0BOxP3lzWgNkUY_elastic_B222_dist03_7_8"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 11633219440669512865874149314822195351846847586753456944943384395803639463629927459744172836601682751778268082721764467041780973251464738936449932031028868 | CO_1163321944066951286587414 | 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,
2.041378974914551,
0
],
[
0,
6.804595947265625,
0
],
[
0,
0,
5.454154014587402
]
]
| [
[
0.022022999823093414,
0.021266000345349312,
1.3491309881210327
],
[
0.04602399840950966,
6.794274806976318,
4.0896430015563965
],
[
6.8003411293029785,
5.478573799133301,
1.3773720264434814
],
[
0.017566999420523643,
3.423482894897461,
4.100203037261963
],
[
3.4091849327087402,
6.792079925537109,
1.3553440570831299
],
[
3.4208009243011475,
6.826413154602051,
4.078560829162598
],
[
3.409477949142456,
3.412982940673828,
1.3647249937057495
],
[
3.37300705909729,
3.385857105255127,
4.1004958152771
],
[
1.6796859502792358,
1.6955430507659912,
5.449358940124512
],
[
1.6835449934005737,
1.6485270261764526,
2.7289578914642334
],
[
1.6955280303955078,
5.092307090759277,
0.010641999542713165
],
[
1.7242649793624878,
5.118008136749268,
2.723335027694702
],
[
5.093428134918213,
1.6794240474700928,
5.437510013580322
],
[
5.095005989074707,
1.6891210079193115,
2.724778890609741
],
[
5.099641799926758,
5.086299896240234,
5.447563171386719
],
[
5.062643051147461,
5.138582229614258,
2.7497661113739014
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12945835205378773893434553037619077656979407419315972528435519058465488440670874698279495641290549116952347067135199180407563906081155652663787503985117467 | 1 | VASP | DFT-PBE | null | [
[
9.957685470581055,
1.8886069059371948,
0.10447393357753754
],
[
9.767939567565918,
1.7762964963912964,
-0.118624746799469
],
[
10.563116073608398,
1.929005742073059,
0.4237363338470459
],
[
10.86494255065918,
1.9676581621170044,
-0.5903107523918152
],
[
-0.42067331075668335,
0.21565218269824982,
-0.19314463436603546
],
[
-0.6862773895263672,
-0.12705814838409424,
0.29000136256217957
],
[
-0.43500569462776184,
-0.2290063351392746,
0.10269693285226822
],
[
-0.23209713399410248,
0.04084201902151108,
-0.1620621532201767
],
[
0.6133055686950684,
0.1746859848499298,
0.18611596524715424
],
[
0.5809944272041321,
0.6095187067985535,
-0.1764473170042038
],
[
0.5809227824211121,
0.09055951982736588,
-0.1282423585653305
],
[
0.29190224409103394,
-0.16289448738098145,
0.11251270771026611
],
[
-10.27624797821045,
-1.8927873373031616,
0.03951556980609894
],
[
-9.958285331726074,
-1.771052598953247,
0.030743300914764404
],
[
-11.057540893554688,
-2.3701326847076416,
0.1477048099040985
],
[
-10.154607772827148,
-2.139935255050659,
-0.06862565129995346
]
]
| null | [
[
82.44766235351562,
18.1270694732666,
-0.3084239959716797
],
[
18.1270694732666,
9.826372146606445,
-0.08889500051736832
],
[
-0.3084239959716797,
-0.08889500051736832,
55.19874572753906
]
]
| true | null | null | -86.170357 | null | 5.540832 | 11.309666 | {"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 | 2024-08-16T14:13:17 | 13122473877742552775168985779476280528731907965769070428362175121964054908268817253692909392121704013391807486972806167492722551107867698974789394305799649 | PO_1312247387774255277516898 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | null | [
"Pt_iter1_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_elastic_B222_dist03_6_9"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 2746521778338003497320167100409541677270975824434769902802566005301953525096979941324824848262162666044217169455988082708158262022583322386850991475955064 | CO_2746521778338003497320167 | 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 |
Pt31 | 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
]
| [
"Pt"
]
| [
1
]
| 1 | 31 | [
[
7.93366003036499,
0,
0
],
[
0,
7.93366003036499,
0
],
[
0,
0,
7.93366003036499
]
]
| [
[
0.06484299898147583,
0.13034799695014954,
3.969666004180908
],
[
0.07611499726772308,
3.9935920238494873,
0.04202000051736832
],
[
0.03334999829530716,
4.095614910125732,
4.052401065826416
],
[
3.992530107498169,
0.0910089984536171,
0.11187700182199478
],
[
4.0596771240234375,
0.011327999643981457,
4.019712924957275
],
[
4.09665584564209,
4.083897113800049,
0.06428299844264984
],
[
4.003814220428467,
4.007043838500977,
4.008225917816162
],
[
0.011893000453710556,
2.0197160243988037,
2.0731539726257324
],
[
0.023685000836849213,
2.0534451007843018,
6.002231121063232
],
[
7.905955791473389,
5.880978107452393,
2.0118210315704346
],
[
0.04220600053668022,
6.019008159637451,
6.0554609298706055
],
[
4.114132881164551,
2.0669569969177246,
1.98757004737854
],
[
4.083909034729004,
2.007736921310425,
5.999207973480225
],
[
4.075890064239502,
5.941250801086426,
2.0331640243530273
],
[
4.09755277633667,
5.946218013763428,
6.0296711921691895
],
[
2.021644115447998,
0.1280599981546402,
2.061889886856079
],
[
2.0454909801483154,
0.033222999423742294,
5.871697902679443
],
[
2.052628993988037,
3.9071810245513916,
2.107058048248291
],
[
2.006169080734253,
3.990675926208496,
6.046144962310791
],
[
6.048915863037109,
7.870642185211182,
2.053483009338379
],
[
5.935612201690674,
0.038387998938560486,
6.048803806304932
],
[
5.939643859863281,
4.080843925476074,
2.029768943786621
],
[
6.027626991271973,
3.93526291847229,
5.969967842102051
],
[
1.9562629461288452,
2.053283929824829,
0.017943000420928
],
[
1.9330270290374756,
2.0665390491485596,
3.9520480632781982
],
[
2.0576870441436768,
6.05359411239624,
0.015786999836564064
],
[
2.099682092666626,
6.0465898513793945,
4.036238193511963
],
[
5.9901251792907715,
2.042140007019043,
0.016685999929904938
],
[
5.985902786254883,
2.058098077774048,
4.030580997467041
],
[
5.978047847747803,
5.9988908767700195,
0.08793999999761581
],
[
5.9839677810668945,
6.006196022033691,
4.058298110961914
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3097046208118740574368996969886417576784218163520654409576193070380331667548476112682482227972037027224551369444701490485175764126101654586171775252722102 | 1 | VASP | DFT-PBE | null | [
[
-0.5011361241340637,
-1.182550311088562,
0.5486881136894226
],
[
-0.2150566428899765,
0.18228323757648468,
0.3683108687400818
],
[
0.19121581315994263,
-0.17969566583633423,
-0.18285785615444183
],
[
-0.3091580271720886,
-0.2038557380437851,
-0.2342182844877243
],
[
-0.19094404578208923,
0.49934983253479004,
-0.4034152626991272
],
[
-1.2245210409164429,
-0.9357064962387085,
-0.4624263048171997
],
[
-0.23144066333770752,
-0.25570082664489746,
0.5194658041000366
],
[
-0.7030830383300781,
0.13675591349601746,
-1.2343696355819702
],
[
0.0786084309220314,
-0.8754207491874695,
0.3550790548324585
],
[
1.2019479274749756,
0.9918361902236938,
-0.16519655287265778
],
[
-0.13165833055973053,
0.624152421951294,
0.12369988113641739
],
[
-0.4784778654575348,
-0.4582766890525818,
0.26712867617607117
],
[
-1.2255662679672241,
0.1653204709291458,
0.02956281043589115
],
[
-1.367518663406372,
0.9767966866493225,
0.04414721950888634
],
[
-0.6804133057594299,
0.26107490062713623,
0.06271529942750931
],
[
0.07713794708251953,
-0.7618716955184937,
-0.8159216046333313
],
[
-0.25857487320899963,
0.6028411388397217,
1.183593511581421
],
[
-0.2502336800098419,
1.3459111452102661,
-0.9700416922569275
],
[
0.6244303584098816,
0.2400590032339096,
-0.3855880796909332
],
[
0.09653366357088089,
1.1313203573226929,
-0.4216867685317993
],
[
1.193550944328308,
-0.12150082737207413,
0.18503375351428986
],
[
1.1425821781158447,
-1.245694875717163,
0.2024179846048355
],
[
-0.05710595101118088,
1.0849876403808594,
0.3622282147407532
],
[
0.4380720257759094,
-0.7983286380767822,
0.10220347344875336
],
[
1.1261793375015259,
-0.28205713629722595,
1.184277892112732
],
[
-0.45535537600517273,
0.1303822547197342,
0.5293936729431152
],
[
-0.5768402218818665,
-0.5802447199821472,
-0.42252564430236816
],
[
0.8563515543937683,
-0.6989178657531738,
0.6323662400245667
],
[
0.19017204642295837,
-0.5049907565116882,
-0.4863436222076416
],
[
1.020209789276123,
0.6503753066062927,
-0.8308975100517273
],
[
0.6199195981025696,
0.0612594299018383,
0.3150290250778198
]
]
| null | [
[
-2.128854990005493,
-0.03614399954676628,
0.0025740000419318676
],
[
-0.03614399954676628,
-0.9436249732971191,
-0.3599039912223816
],
[
0.0025740000419318676,
-0.3599039912223816,
-1.2530889511108398
]
]
| true | null | null | -186.603104 | null | 1.065912 | 1.702417 | {"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 | 2024-08-16T14:17:05 | 4135446854896542104418770960070628773259344672841461786390213791056935489407776024052500083318417356545139218985686680714872665457428351612938770271829367 | PO_4135446854896542104418770 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter1_0_mp-126_vacancies_Vac_0_5"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 3038218090620637771126465832167852941564196388374173709262721920609294933072780439301914431642568318771659480092091459456061743999142094526792823864964333 | CO_3038218090620637771126465 | 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 | [
[
3.5882339477539062,
-4.7807698249816895,
0
],
[
3.5882339477539062,
4.7807698249816895,
0
],
[
0,
0,
9.522549629211426
]
]
| [
[
1.3799790143966675,
0.801459014415741,
1.1864290237426758
],
[
1.3864550590515137,
0.7929890155792236,
5.951353073120117
],
[
2.7530810832977295,
3.195517063140869,
1.1939729452133179
],
[
2.758898973464966,
3.1918270587921143,
5.954257011413574
],
[
2.762208938598633,
-1.5971750020980835,
1.188141942024231
],
[
2.7653648853302,
-1.587900996208191,
5.948315143585205
],
[
4.14254093170166,
0.7997350096702576,
1.1906230449676514
],
[
4.132709980010986,
0.7924069762229919,
5.954270839691162
],
[
1.3739579916000366,
-0.7983599901199341,
3.5696420669555664
],
[
1.3750009536743164,
-0.8110550045967102,
8.33276081085205
],
[
2.7584750652313232,
1.590775966644287,
3.5738348960876465
],
[
2.76623797416687,
1.597717046737671,
8.331210136413574
],
[
2.763400077819824,
-3.191981077194214,
3.5664799213409424
],
[
2.763775110244751,
-3.189393997192383,
8.331605911254883
],
[
4.145439147949219,
-0.8002859950065613,
3.5691630840301514
],
[
4.135365009307861,
-0.7862740159034729,
8.338337898254395
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2575034345763526970107092666616693828703497383375121938449250147456277256493359043600943677086867302725758899169021877967393461200183467520557417012764831 | 1 | VASP | DFT-PBE | null | [
[
-0.7938504815101624,
0.20801478624343872,
0.0020686499774456024
],
[
-0.8610100746154785,
0.24359162151813507,
0.013156780041754246
],
[
0.0019551299046725035,
0.2669210433959961,
0.006811270024627447
],
[
0.005448049865663052,
0.27883774042129517,
-0.004308539908379316
],
[
-0.010111739858984947,
-0.8737121224403381,
0.020419729873538017
],
[
-0.007410239893943071,
-0.948725700378418,
-0.0011279199970886111
],
[
0.7955054640769958,
0.23571303486824036,
0.0236981101334095
],
[
0.8651791214942932,
0.2588360607624054,
-0.007726130075752735
],
[
-0.7861230969429016,
-0.23186595737934113,
-0.017150770872831345
],
[
-0.8092973828315735,
-0.18788203597068787,
-0.006509169936180115
],
[
-0.0000891800009412691,
0.8879534006118774,
-0.02446575090289116
],
[
-0.02828427031636238,
0.8896840214729309,
0.019521230831742287
],
[
-0.005303919780999422,
-0.2657491862773895,
-0.0109808798879385
],
[
0.015284850262105465,
-0.285217821598053,
0.0029315599240362644
],
[
0.7979124784469604,
-0.221013605594635,
-0.01090887002646923
],
[
0.8202470541000366,
-0.25535672903060913,
-0.005370759870857
]
]
| null | [
[
-40.83483123779297,
-0.01720700040459633,
-0.01355000026524067
],
[
-0.01720700040459633,
-42.42593002319336,
-0.018693000078201294
],
[
-0.01355000026524067,
-0.018693000078201294,
-43.49159622192383
]
]
| true | null | null | -86.272224 | null | 0.717841 | 0.948755 | {"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 | 2024-08-16T15:30:20 | 9601819728639019601233139279364017623085824728333880785649511822773948197506744305209100338063612782813558501309976599458683450277974333200901249593723554 | PO_9601819728639019601233139 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | null | [
"Pt_iter1_2_5COO2H3XeXwKrq0BOxP3lzWgNkUY_elastic_B222_dist03_0_6"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 10720638535640648269808581060303229052873885214012800047721809611426399720981504429601365263410116089225832416067646812515105497626855028720510855584968535 | CO_1072063853564064826980858 | 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 | [
[
8.282983779907227,
0,
0
],
[
2.2797200679779053,
7.5990681648254395,
0
],
[
0,
0,
7.93366003036499
]
]
| [
[
0.23655399680137634,
0.5274239778518677,
7.928023815155029
],
[
8.478985786437988,
0.7597460150718689,
3.8596279621124268
],
[
1.2974300384521484,
4.199833869934082,
0.0833820030093193
],
[
1.3733030557632446,
4.441572189331055,
3.7867050170898438
],
[
5.895707130432129,
6.443737983703613,
7.8472700119018555
],
[
6.143157005310059,
6.176531791687012,
4.123603820800781
],
[
4.965122222900391,
2.2533040046691895,
7.901724815368652
],
[
4.7297139167785645,
2.654572010040283,
3.983323097229004
],
[
8.986271858215332,
2.374788999557495,
1.9591950178146362
],
[
0.7901859879493713,
2.4219319820404053,
5.833160877227783
],
[
10.075777053833008,
6.2947678565979,
1.9818520545959473
],
[
1.9502099752426147,
6.213327884674072,
5.830705165863037
],
[
4.312565803527832,
0.5783659815788269,
2.121654987335205
],
[
4.291852951049805,
0.5743579864501953,
5.870934009552002
],
[
5.4959259033203125,
4.414804935455322,
1.9009909629821777
],
[
5.485146999359131,
4.331294059753418,
5.9932451248168945
],
[
4.231505870819092,
7.154791831970215,
2.057774066925049
],
[
4.195199966430664,
7.214385986328125,
5.9082489013671875
],
[
3.1714529991149902,
3.325972080230713,
1.9392800331115723
],
[
3.0840320587158203,
3.517292022705078,
5.9408650398254395
],
[
7.673411846160889,
5.483582019805908,
2.0731170177459717
],
[
7.82436990737915,
5.372352123260498,
6.049684047698975
],
[
6.59002685546875,
1.4695630073547363,
1.9940379858016968
],
[
6.766287803649902,
1.4731719493865967,
6.088039875030518
],
[
2.5488109588623047,
1.4765299558639526,
7.837831974029541
],
[
2.4846889972686768,
1.6068700551986694,
3.948740005493164
],
[
3.586604118347168,
5.252780914306641,
7.873350143432617
],
[
3.7141599655151367,
5.314242839813232,
3.9538090229034424
],
[
8.42626953125,
7.082198143005371,
0.009166000410914421
],
[
8.43755054473877,
7.26244592666626,
4.084315776824951
],
[
7.194212913513184,
3.4302029609680176,
0.06100999936461449
],
[
7.195717811584473,
3.5279760360717773,
4.0475568771362305
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6118361408982389212798439337725397713861243273740573076465103003084749508069802597387096196694831101041037844453159209587184705779903461224137045631529576 | 1 | VASP | DFT-PBE | null | [
[
-0.7338718771934509,
-0.5786442756652832,
0.32500383257865906
],
[
-1.831993818283081,
-1.8473621606826782,
0.7229476571083069
],
[
0.24273568391799927,
0.3447915017604828,
-0.3265869915485382
],
[
-1.3710054159164429,
-1.0131980180740356,
0.39000222086906433
],
[
0.4644511640071869,
-0.4715184271335602,
0.8148458003997803
],
[
-1.4182806015014648,
0.5127519369125366,
-0.5452499985694885
],
[
-0.6044422388076782,
0.48938238620758057,
0.26050376892089844
],
[
2.096858263015747,
-0.42439088225364685,
0.04623698070645332
],
[
0.4760209619998932,
1.302750587463379,
-0.5879305601119995
],
[
-0.07367879152297974,
0.9779052138328552,
0.7021492123603821
],
[
0.9029060006141663,
0.3055356740951538,
-0.30668750405311584
],
[
-1.1943764686584473,
-0.26970866322517395,
0.3662782609462738
],
[
-1.1803823709487915,
-0.4466487467288971,
0.015474149957299232
],
[
0.7368890047073364,
0.7711601257324219,
-0.06396102905273438
],
[
-1.4995578527450562,
-0.4740867018699646,
0.06052238121628761
],
[
-0.0258034598082304,
-0.17498908936977386,
0.630458414554596
],
[
0.14138482511043549,
-0.022989410907030106,
-0.4391614496707916
],
[
0.761144757270813,
0.510765016078949,
-0.4808564782142639
],
[
-0.595710039138794,
0.15282757580280304,
-0.8592785596847534
],
[
-0.47654980421066284,
-0.42416509985923767,
0.21133363246917725
],
[
1.4099427461624146,
-0.008603479713201523,
-0.6674017310142517
],
[
0.4167957901954651,
-0.8493303060531616,
0.20070165395736694
],
[
1.1925753355026245,
0.643990159034729,
0.12549789249897003
],
[
-0.9013935923576355,
-0.279636025428772,
-0.7004313468933105
],
[
0.19650503993034363,
0.40030938386917114,
0.3209161162376404
],
[
0.8247751593589783,
-0.47386932373046875,
-0.04596171900629997
],
[
0.7359781861305237,
0.6143766045570374,
0.657189130783081
],
[
0.519546627998352,
0.2875024974346161,
-0.24800743162631989
],
[
-0.05886568874120712,
0.46955183148384094,
-0.015520079992711544
],
[
0.14160248637199402,
0.26144054532051086,
-0.20907743275165558
],
[
0.27579861879348755,
0.2961607277393341,
-0.08991100639104843
],
[
0.4299524128437042,
-0.5822073817253113,
-0.2640353739261627
]
]
| null | [
[
100.99889373779297,
45.80806350708008,
-0.38788700103759766
],
[
45.80806350708008,
12.93937873840332,
-0.49215298891067505
],
[
-0.38788700103759766,
-0.49215298891067505,
-6.907674789428711
]
]
| true | null | null | -187.878677 | null | 1.086112 | 2.700297 | {"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 | 2024-08-16T15:35:51 | 5137061948076067955960892118535600757160573571815263582770333950235933626026266417526699363973161899067529876902852714125696018675042854345539051874789576 | PO_5137061948076067955960892 | {"materials-project-id": "mp-126", "temperature": 525, "hash": "2096345489737508205541934178699042780547549270287393905333189394454713825888337501047188840763678879320402290436674410652384974635343169476430503158409500", "id": "MD_2096345489737508205541934"} | MD_2096345489737508205541934 | null | [
"Pt_iter3_0_mp-126_elastic_B222_dist03_6_525_6"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 11588017452023444796055096499195649663044391265877251741117212781470549135233422136487028089827236177234415568669970631078949294847177489284818155258322973 | CO_1158801745202344479605509 | 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 | [
[
5.520358085632324,
0,
0
],
[
-2.76017689704895,
4.7807722091674805,
0
],
[
1.3317979574203491,
2.3067409992218018,
9.522549629211426
]
]
| [
[
-1.8269319534301758,
5.039926052093506,
1.1928340196609497
],
[
-0.10197299718856812,
5.434053897857666,
6.185616970062256
],
[
-0.38900500535964966,
3.0268681049346924,
1.3609349727630615
],
[
1.2420949935913086,
3.3343939781188965,
5.779876232147217
],
[
1.048266053199768,
4.9846649169921875,
0.9035630226135254
],
[
2.883441925048828,
5.389962196350098,
5.804437160491943
],
[
2.41182804107666,
2.7201790809631348,
1.2623889446258545
],
[
4.079580783843994,
2.988197088241577,
5.927473068237305
],
[
3.5684070587158203,
1.441720962524414,
3.4596641063690186
],
[
6.443157196044922,
2.136409044265747,
8.337302207946777
],
[
2.2935519218444824,
3.9456889629364014,
3.6739649772644043
],
[
5.190738201141357,
4.5549211502075195,
8.499537467956543
],
[
0.9400320053100586,
1.549124002456665,
3.4507648944854736
],
[
3.485095977783203,
2.2599000930786133,
8.290675163269043
],
[
-0.41185200214385986,
3.863176107406616,
3.592226028442383
],
[
2.2657220363616943,
4.700078964233398,
8.459141731262207
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7982150350826770899600009320260707210984195253464925788276994760071671255113648955396251132425437013568348564578441490861083108277959810038664177309224912 | 1 | VASP | DFT-PBE | null | [
[
-0.5166402459144592,
2.365899085998535,
-0.3311009109020233
],
[
0.400247186422348,
1.83664870262146,
-1.9002519845962524
],
[
0.07139551639556885,
-4.806458473205566,
-2.4423789978027344
],
[
0.046913471072912216,
-3.2101047039031982,
2.7176830768585205
],
[
-0.13792593777179718,
2.917402505874634,
1.9226940870285034
],
[
-1.13046395778656,
1.5919994115829468,
1.3351976871490479
],
[
-0.4194166660308838,
-1.2649657726287842,
0.0018268800340592861
],
[
-0.003518990008160472,
-0.34677356481552124,
-0.7250745296478271
],
[
1.1374841928482056,
0.600600004196167,
0.4559172987937927
],
[
-0.019196759909391403,
0.1822066456079483,
-2.3408308029174805
],
[
1.491895318031311,
0.4897150695323944,
-2.811992645263672
],
[
-1.534481406211853,
-0.9681099057197571,
0.9481657147407532
],
[
-0.517659068107605,
0.010784300044178963,
0.7174170017242432
],
[
1.4958266019821167,
0.11882355064153671,
0.4423491656780243
],
[
-0.9038678407669067,
1.142595648765564,
2.6484601497650146
],
[
0.5393664836883545,
-0.6601088047027588,
-0.6382659673690796
]
]
| null | [
[
17.179014205932617,
0.9363250136375427,
-4.458416938781738
],
[
0.9363250136375427,
13.908466339111328,
-0.20824900269508362
],
[
-4.458416938781738,
-0.20824900269508362,
24.04892921447754
]
]
| true | null | null | -93.131729 | null | 2.389445 | 5.391879 | {"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 | 2024-08-16T15:15:47 | 5498355978654362040275116855702588336573137517569984605375973828061607032777690268678162681781717417868350126322234423345956971704000744176928606735993710 | PO_5498355978654362040275116 | {"temperature": 2100, "hash": "7739915350941659843248639333245034062553678119419037812618590010142873298007621264278931474080904665183623776712785564838396272461145262389936574553808757", "id": "MD_7739915350941659843248639"} | MD_7739915350941659843248639 | null | [
"Pt_iter3_2_5COO2H3XeXwKrq0BOxP3lzWgNkUY_elastic_B222_dist03_11_2100_5"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 454500200971163201375095628952578393612984159818099948910261758765230374535429962818739633015525781446008064204934411980099904347551982823045382728369485 | CO_4545002009711632013750956 | 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 | [
[
7.93366003036499,
0,
0
],
[
0,
7.93366003036499,
-2.3800981044769287
],
[
0,
0,
7.93366003036499
]
]
| [
[
0.002707999898120761,
0.04393000155687332,
7.916272163391113
],
[
0.026179999113082886,
0.013817000202834606,
3.9623661041259766
],
[
7.910958766937256,
3.9964630603790283,
0.014348000288009644
],
[
7.931786060333252,
3.9832139015197754,
3.9779019355773926
],
[
3.976857900619507,
0.01668900065124035,
7.921908855438232
],
[
3.9879560470581055,
0.04767699912190437,
3.9517829418182373
],
[
3.9770309925079346,
3.9771640300750732,
0.0025369999930262566
],
[
3.9419209957122803,
3.9511148929595947,
3.9777770042419434
],
[
7.914979934692383,
1.9785720109939575,
1.980098009109497
],
[
7.91875696182251,
1.9334050416946411,
5.953341960906982
],
[
7.930123805999756,
5.912659168243408,
2.000006914138794
],
[
0.024423999711871147,
5.93756103515625,
5.952857971191406
],
[
3.9809350967407227,
1.9671540260314941,
1.9686269760131836
],
[
3.982301950454712,
1.9763319492340088,
5.9493818283081055
],
[
3.9874119758605957,
5.911863803863525,
1.9831160306930542
],
[
3.951308012008667,
5.959908962249756,
5.978672027587891
],
[
1.9870059490203857,
0.01449500024318695,
1.9315259456634521
],
[
1.9824670553207397,
7.930430889129639,
3.5887510776519775
],
[
1.9547749757766724,
3.951580047607422,
1.9892970323562622
],
[
2.010159969329834,
3.93499493598938,
5.97169303894043
],
[
5.924592018127441,
0.017399000003933907,
1.9842419624328613
],
[
5.937830924987793,
0.045322999358177185,
5.944769859313965
],
[
5.951900005340576,
3.945288896560669,
1.9817739725112915
],
[
5.935081958770752,
3.98865008354187,
5.932243824005127
],
[
1.9454070329666138,
2.0093889236450195,
-0.014353999868035316
],
[
1.9932249784469604,
2.0006730556488037,
3.939523935317993
],
[
1.9949660301208496,
5.930708885192871,
0.014530999585986137
],
[
1.9917290210723877,
5.930023193359375,
3.968559980392456
],
[
5.957716941833496,
1.988070011138916,
0.010052000172436237
],
[
5.942698955535889,
1.9911830425262451,
3.9757919311523438
],
[
5.955197811126709,
5.918274879455566,
0.014952999539673328
],
[
5.96182918548584,
5.933570861816406,
3.966792106628418
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10709316944631442825358699979211741930307513883671716833203552190961989353506848584701559938509028982064460375024254537983727352188417905708306614006727654 | 1 | VASP | DFT-PBE | null | [
[
-0.3031092584133148,
11.838810920715332,
-2.0205371379852295
],
[
0.1154346615076065,
12.365279197692871,
-2.355757236480713
],
[
0.15375368297100067,
-0.5062591433525085,
-0.33310818672180176
],
[
0.051361359655857086,
-0.5145978331565857,
0.20718757808208466
],
[
0.1110500618815422,
14.536344528198242,
-2.948486566543579
],
[
-0.32080721855163574,
10.629051208496094,
-1.7979474067687988
],
[
-0.110470250248909,
-0.45595166087150574,
0.0643361434340477
],
[
0.20572705566883087,
0.02151533029973507,
-0.13791446387767792
],
[
0.08763951808214188,
0.1860172152519226,
0.1592365801334381
],
[
0.16169379651546478,
0.9416894912719727,
-0.265760213136673
],
[
-0.16296903789043427,
-12.132448196411133,
2.2202653884887695
],
[
0.0049562300555408,
-12.195977210998535,
2.2539734840393066
],
[
-0.27855199575424194,
0.4941433072090149,
-0.09565418213605881
],
[
-0.24094632267951965,
0.2875322103500366,
0.11752986907958984
],
[
-0.14390306174755096,
-10.835211753845215,
2.0402438640594482
],
[
-0.0632375106215477,
-14.617931365966797,
2.6509432792663574
],
[
-0.07762546837329865,
12.824148178100586,
-2.3408172130584717
],
[
0.11195304244756699,
14.757298469543457,
-2.771909236907959
],
[
0.304307222366333,
-0.1315101534128189,
-0.09368646889925003
],
[
-0.3490166962146759,
0.030168119817972183,
-0.14511090517044067
],
[
0.14009347558021545,
12.416168212890625,
-2.2453227043151855
],
[
-0.08575177192687988,
11.69393539428711,
-2.132603168487549
],
[
-0.13769808411598206,
-0.10620816797018051,
0.27861684560775757
],
[
0.16729578375816345,
-0.38945963978767395,
0.19096331298351288
],
[
0.3620508909225464,
0.09227853268384933,
0.10393878072500229
],
[
-0.198373943567276,
-0.10613472759723663,
0.22340261936187744
],
[
-0.021032510325312614,
-12.736563682556152,
2.7711267471313477
],
[
0.13690544664859772,
-14.668322563171387,
2.491408109664917
],
[
-0.09423241764307022,
0.31881290674209595,
-0.2235967069864273
],
[
0.22990457713603973,
0.3021581768989563,
-0.13721661269664764
],
[
0.2577826976776123,
-12.3208589553833,
2.1490120887756348
],
[
-0.014449220150709152,
-12.017406463623047,
2.1234917640686035
]
]
| null | [
[
7.937436103820801,
-0.6089730262756348,
0.05351800099015236
],
[
-0.6089730262756348,
225.5072479248047,
-40.35772705078125
],
[
0.05351800099015236,
-40.35772705078125,
18.30543327331543
]
]
| true | null | null | -172.072342 | null | 6.661728 | 15.015787 | {"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 | 2024-08-16T15:18:03 | 5697313494267739666892327349799029057531964318967808230610147854619444217346291339206752706597950163198582948333754722224069665885707047001434986061370069 | PO_5697313494267739666892327 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter1_0_mp-126_elastic_B222_dist03_9_7"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 403376134848425546496054291997149934486976842709488377529674114089784176947613264037499945269999411006944199396468118123478633247303800065274897863812253 | CO_4033761348484255464960542 | 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 |
Pt31 | 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
]
| [
"Pt"
]
| [
1
]
| 1 | 31 | [
[
7.953539848327637,
0,
0
],
[
0,
7.953539848327637,
0
],
[
0,
0,
7.953539848327637
]
]
| [
[
0.08717899769544601,
0.22176900506019592,
4.036925792694092
],
[
7.8253607749938965,
4.06397008895874,
0.10373599827289581
],
[
0.2575240135192871,
3.979016065597534,
4.050209045410156
],
[
4.16641902923584,
0.1637669950723648,
0.09519100189208984
],
[
4.1562910079956055,
0.004633000120520592,
3.980426073074341
],
[
4.371979236602783,
4.109899997711182,
0.19318999350070953
],
[
4.249114036560059,
4.1793341636657715,
4.024977207183838
],
[
7.853294849395752,
2.150320053100586,
2.271466016769409
],
[
0.29789999127388,
2.0782740116119385,
6.188416957855225
],
[
0.0012550000101327896,
6.069093227386475,
1.9569309949874878
],
[
7.800168991088867,
6.012178897857666,
5.964014053344727
],
[
4.026060104370117,
2.268364906311035,
1.901553988456726
],
[
4.103133201599121,
2.045454978942871,
6.047545909881592
],
[
4.153511047363281,
6.043076992034912,
1.893522024154663
],
[
4.031580924987793,
5.829885005950928,
5.979548931121826
],
[
2.2087581157684326,
0.015951000154018402,
2.3859739303588867
],
[
2.243422031402588,
7.691980838775635,
6.1763129234313965
],
[
1.9877710342407227,
4.316396236419678,
2.10992693901062
],
[
2.2377281188964844,
4.202902793884277,
5.7496819496154785
],
[
6.017815113067627,
0.08190800249576569,
2.1925439834594727
],
[
6.136186122894287,
0.23351700603961945,
6.028217792510986
],
[
5.9532670974731445,
4.245940208435059,
2.3680989742279053
],
[
6.1876220703125,
4.066854000091553,
6.122154235839844
],
[
1.9922150373458862,
2.1014959812164307,
0.1047229990363121
],
[
1.9418929815292358,
1.7405669689178467,
4.420066833496094
],
[
2.0406370162963867,
6.096932888031006,
7.898423194885254
],
[
2.040597915649414,
6.106021881103516,
3.9619340896606445
],
[
6.010416030883789,
2.0252299308776855,
7.931382179260254
],
[
6.123979091644287,
2.1318490505218506,
3.9538180828094482
],
[
6.119579792022705,
5.987471103668213,
0.14735999703407288
],
[
6.057123184204102,
6.0578131675720215,
4.126830101013184
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6806041589473753281867787674559337824630252739505461065377012039320444312234183398777305493678571443181176826795479534490452039448201200498295968145343760 | 1 | VASP | DFT-PBE | null | [
[
-1.7206343412399292,
-2.849809408187866,
0.299758642911911
],
[
2.5765492916107178,
-1.0370583534240723,
1.3357391357421875
],
[
-0.8370632529258728,
0.6991503238677979,
0.6374840140342712
],
[
-0.5732346177101135,
-0.7331350445747375,
0.10438401252031326
],
[
0.1180925965309143,
0.7782432436943054,
1.879095196723938
],
[
-2.5471954345703125,
-0.573479413986206,
-1.7451286315917969
],
[
-3.4057562351226807,
-2.227860450744629,
1.079852819442749
],
[
2.4609665870666504,
-0.2509605884552002,
-4.225993633270264
],
[
-2.252774953842163,
0.10827954113483429,
1.1317209005355835
],
[
1.021082878112793,
1.2142516374588013,
0.576831042766571
],
[
2.8945140838623047,
1.3553731441497803,
1.0297539234161377
],
[
-0.7509889602661133,
-1.2317266464233398,
1.8133175373077393
],
[
-0.42256829142570496,
0.5816694498062134,
-0.343630850315094
],
[
-1.5152724981307983,
1.2928316593170166,
0.9243538975715637
],
[
2.5299923419952393,
2.4810125827789307,
1.7539730072021484
],
[
-1.126871109008789,
1.9245314598083496,
-4.0283589363098145
],
[
-0.8963419198989868,
3.323605537414551,
-2.1872804164886475
],
[
0.8988258838653564,
-1.7711431980133057,
-1.4645720720291138
],
[
-1.7236952781677246,
-2.5939695835113525,
1.7429901361465454
],
[
0.7172653675079346,
0.21599248051643372,
-1.7229135036468506
],
[
-0.21690867841243744,
-1.1298803091049194,
-0.17264090478420258
],
[
3.526339530944824,
-1.6353356838226318,
-3.3771064281463623
],
[
-1.4482817649841309,
-1.5331798791885376,
-1.9011261463165283
],
[
0.5920640230178833,
0.19862784445285797,
1.0608705282211304
],
[
3.7850778102874756,
2.081010580062866,
-1.5893840789794922
],
[
-0.8080936670303345,
-2.3578526973724365,
2.919124126434326
],
[
-0.4268619120121002,
-0.5850231647491455,
1.4973512887954712
],
[
1.6169321537017822,
-0.15496179461479187,
1.0621291399002075
],
[
-2.535639762878418,
-0.2769707143306732,
2.9903857707977295
],
[
-0.21266883611679077,
2.681537389755249,
-1.2740767002105713
],
[
0.6831178069114685,
2.0060360431671143,
0.1932854801416397
]
]
| null | [
[
29.139305114746094,
5.599707126617432,
-1.835692048072815
],
[
5.599707126617432,
26.015756607055664,
-2.635560989379883
],
[
-1.835692048072815,
-2.635560989379883,
31.074295043945312
]
]
| true | null | null | -179.639114 | null | 2.832381 | 5.149198 | {"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 | 2024-08-16T14:11:49 | 10741697404834726983907184161160420812698355226696447662167680904367865526963689207672608368696617923655765984817464277011413526222334825810321316953872288 | PO_1074169740483472698390718 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter0_T2100_0_mp-126_vacancies_Vac_0_22"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 11873779947033837383599696631486017833610562329677539871901910445732641376432228139389242387984639913860671091495104307550037786753820923010018990173161551 | CO_1187377994703383738359969 | 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
],
[
2.171315908432007,
0,
7.237720966339111
]
]
| [
[
0.22737300395965576,
0.2805440127849579,
0.4202199876308441
],
[
7.428164005279541,
0.2403869926929474,
3.987170934677124
],
[
0.16926099359989166,
3.9989540576934814,
0.4066759943962097
],
[
7.408985137939453,
4.038149833679199,
3.962902069091797
],
[
4.101474761962891,
0.1345140039920807,
0.4473620057106018
],
[
4.003190040588379,
0.17471300065517426,
3.9987850189208984
],
[
4.068698883056641,
3.998255968093872,
0.4593999981880188
],
[
4.045502185821533,
4.0389909744262695,
4.036334991455078
],
[
7.379806041717529,
2.0429470539093018,
2.075223922729492
],
[
7.171260833740234,
1.9950920343399048,
5.841047763824463
],
[
7.4475908279418945,
5.859140872955322,
2.062624931335449
],
[
7.3098649978637695,
5.881296157836914,
5.761408805847168
],
[
4.043476104736328,
2.0726959705352783,
2.066744089126587
],
[
4.012726783752441,
2.0639519691467285,
5.601455211639404
],
[
3.9893240928649902,
5.9144721031188965,
2.0526928901672363
],
[
3.941082000732422,
5.908824920654297,
5.654774188995361
],
[
2.0127570629119873,
0.14031800627708435,
2.0596160888671875
],
[
2.004930019378662,
0.12930400669574738,
5.649975776672363
],
[
2.0202760696411133,
4.018968105316162,
2.023437023162842
],
[
2.0286951065063477,
4.029018878936768,
5.609433174133301
],
[
5.824843883514404,
0.19305400550365448,
2.102933883666992
],
[
5.771097183227539,
0.18431100249290466,
5.698403835296631
],
[
5.943066120147705,
4.042850971221924,
2.111694097518921
],
[
5.910758972167969,
3.9830689430236816,
5.6639180183410645
],
[
2.0651021003723145,
2.0191800594329834,
0.4183410108089447
],
[
2.017486095428467,
2.0299670696258545,
4.029041767120361
],
[
2.078265905380249,
5.894906044006348,
0.41106900572776794
],
[
2.021728992462158,
5.895468235015869,
4.022313117980957
],
[
6.148506164550781,
2.0976450443267822,
0.2281789928674698
],
[
5.944106101989746,
2.060483932495117,
3.9815499782562256
],
[
6.05263614654541,
5.842780113220215,
0.27925699949264526
],
[
5.87242317199707,
5.85960578918457,
3.9959630966186523
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6644639202204389679537745973457397979805550345535838972345765694220569211097286459415296050358745421979878637863795578666651199195600164649502234262946246 | 1 | VASP | DFT-PBE | null | [
[
11.84546184539795,
5.486825466156006,
5.418078422546387
],
[
7.765730381011963,
6.003664016723633,
-4.500251770019531
],
[
12.410283088684082,
-1.569003701210022,
5.5913896560668945
],
[
9.335077285766602,
-2.774935245513916,
-3.5004069805145264
],
[
1.6921656131744385,
8.480761528015137,
5.039303779602051
],
[
-2.4319560527801514,
8.451306343078613,
-7.6124043464660645
],
[
1.080318808555603,
-0.8741033673286438,
10.27822208404541
],
[
-2.1951937675476074,
-1.8202375173568726,
-5.405609130859375
],
[
8.992216110229492,
2.391914129257202,
7.615420341491699
],
[
-1.2981723546981812,
0.6911205053329468,
-6.23867654800415
],
[
7.960175037384033,
-6.755489349365234,
7.680889129638672
],
[
0.8522725701332092,
-7.319395542144775,
-8.881909370422363
],
[
-1.1186933517456055,
1.1178230047225952,
2.933143377304077
],
[
-2.856194019317627,
1.7478816509246826,
-8.745458602905273
],
[
-1.4733290672302246,
-11.021641731262207,
8.122222900390625
],
[
-3.1957125663757324,
-8.089864730834961,
-7.4265265464782715
],
[
3.9750545024871826,
10.191091537475586,
8.175379753112793
],
[
-1.242478847503662,
8.106490135192871,
-6.165700912475586
],
[
2.7004001140594482,
-2.165290594100952,
5.218477725982666
],
[
-1.0470622777938843,
-1.8251540660858154,
-10.230859756469727
],
[
-6.191884994506836,
7.384644985198975,
4.438141822814941
],
[
-12.752706527709961,
7.8545660972595215,
-6.340883731842041
],
[
-10.603873252868652,
-2.4480350017547607,
4.108306884765625
],
[
-10.134380340576172,
-0.746783971786499,
-5.795655727386475
],
[
3.3959014415740967,
1.6897244453430176,
9.373540878295898
],
[
0.8758598566055298,
2.0892562866210938,
-3.321885108947754
],
[
3.7095730304718018,
-7.309693336486816,
6.46424674987793
],
[
1.7462821006774902,
-8.944096565246582,
-8.331466674804688
],
[
-0.5658102631568909,
2.9243226051330566,
6.087493419647217
],
[
-9.650289535522461,
2.8151657581329346,
-6.48335599899292
],
[
-2.4594945907592773,
-6.1710357666015625,
9.15252685546875
],
[
-9.11921215057373,
-7.591798305511475,
-6.715927600860596
]
]
| null | [
[
434.9933776855469,
2.667340040206909,
82.98448944091797
],
[
2.667340040206909,
428.85833740234375,
0.408255010843277
],
[
82.98448944091797,
0.408255010843277,
659.9811401367188
]
]
| true | null | null | -95.593918 | null | 10.60557 | 16.264456 | {"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 | 2024-08-16T14:38:26 | 11677964203008474344550659907088125996280566883259590452410554975013081691490946070560727781786863304944616996882987128613621193279787855641317565365709726 | PO_1167796420300847434455065 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter0_T2100_0_mp-126_elastic_B222_dist03_10_14"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 5141104382891589004823294562469218389001415058301677206693871417671575367782850803789557241995933568104672427797017789047297954292184731447241110967832532 | CO_5141104382891589004823294 | 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 |
Pt31 | 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
]
| [
"Pt"
]
| [
1
]
| 1 | 31 | [
[
7.953539848327637,
0,
0
],
[
0,
7.953539848327637,
0
],
[
0,
0,
7.953539848327637
]
]
| [
[
7.724938869476318,
0.08494599908590317,
4.438290119171143
],
[
7.846485137939453,
4.051947116851807,
7.731198787689209
],
[
0.30997300148010254,
3.5095789432525635,
4.181151866912842
],
[
4.133040904998779,
0.17024700343608856,
0.24729099869728088
],
[
4.371957778930664,
0.057944998145103455,
3.7561309337615967
],
[
3.8297810554504395,
4.032857894897461,
7.712976932525635
],
[
3.544081926345825,
3.9905529022216797,
4.8131561279296875
],
[
0.5769699811935425,
1.1297210454940796,
1.0329259634017944
],
[
0.02979400008916855,
1.82675302028656,
5.95486307144165
],
[
7.778720855712891,
6.552349090576172,
2.439923048019409
],
[
0.10185399651527405,
6.475653171539307,
6.864604949951172
],
[
3.9342660903930664,
2.570082902908325,
2.0408389568328857
],
[
3.856847047805786,
1.8491419553756714,
5.770389080047607
],
[
3.720555067062378,
5.289780139923096,
2.1720080375671387
],
[
4.329866886138916,
6.150544166564941,
6.17520809173584
],
[
2.5659310817718506,
0.21755599975585938,
2.1663379669189453
],
[
2.355289936065674,
7.884057998657227,
6.222412109375
],
[
1.38571298122406,
3.7228610515594482,
2.079619884490967
],
[
1.57014799118042,
4.822367191314697,
6.155261039733887
],
[
6.177148818969727,
0.5199959874153137,
1.5267690420150757
],
[
5.903721809387207,
0.09217700362205505,
6.009138107299805
],
[
6.578642845153809,
4.103676795959473,
1.8596409559249878
],
[
6.012716770172119,
3.80708909034729,
5.976537227630615
],
[
1.9352550506591797,
2.4477179050445557,
7.489800930023193
],
[
2.1618518829345703,
1.8852430582046509,
3.7282299995422363
],
[
2.2722549438476562,
6.195592880249023,
0.3962869942188263
],
[
1.7258150577545166,
5.991648197174072,
3.8479230403900146
],
[
5.987473011016846,
2.05527400970459,
7.613040924072266
],
[
5.787528991699219,
2.132788896560669,
3.6182239055633545
],
[
6.040792942047119,
6.03644323348999,
0.315652996301651
],
[
6.153526782989502,
5.327622890472412,
4.1976799964904785
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4221058575180762714107655071768228183713405391696917525850956727699447234065539069333869573501139206215468188516230994063388940258711758647296847084225794 | 1 | VASP | DFT-PBE | null | [
[
2.0880424976348877,
-2.7061123847961426,
-3.642915964126587
],
[
-0.23531675338745117,
-0.9773465991020203,
0.784423828125
],
[
-3.086292266845703,
2.161179780960083,
1.4871957302093506
],
[
-0.6230711936950684,
-0.05324903130531311,
-2.4308927059173584
],
[
1.3932502269744873,
-2.4538228511810303,
1.571299433708191
],
[
1.8518507480621338,
0.6384813785552979,
0.4842056334018707
],
[
0.5078220963478088,
3.019430637359619,
-3.149266004562378
],
[
-1.178313136100769,
-0.5593998432159424,
0.40258386731147766
],
[
0.475753515958786,
1.3321126699447632,
2.544787645339966
],
[
-0.9845991134643555,
-0.2598353922367096,
-2.8437869548797607
],
[
-2.091947555541992,
4.600098609924316,
-0.2780866026878357
],
[
0.013496330007910728,
0.9771186709403992,
-2.3482344150543213
],
[
1.7216209173202515,
-1.4569182395935059,
1.6381388902664185
],
[
1.9758803844451904,
-0.14252470433712006,
1.7866151332855225
],
[
-0.9213099479675293,
-1.1667840480804443,
-0.700423538684845
],
[
-1.4235422611236572,
-4.4439826011657715,
-2.3418450355529785
],
[
-2.250164747238159,
-0.853265106678009,
-0.8945582509040833
],
[
0.9545712471008301,
0.862528383731842,
-3.54710054397583
],
[
3.6071677207946777,
-1.873552680015564,
-2.409062623977661
],
[
0.1634421944618225,
-1.6446146965026855,
4.543691635131836
],
[
-0.5200291872024536,
-0.5048013925552368,
1.1487400531768799
],
[
-1.4640194177627563,
-1.3671966791152954,
2.6212241649627686
],
[
-0.6805660724639893,
0.2583620250225067,
-0.27939507365226746
],
[
1.4739187955856323,
-0.28778544068336487,
-0.33891838788986206
],
[
-0.9224804639816284,
0.9206728339195251,
4.094146251678467
],
[
-1.3875465393066406,
0.2307148426771164,
-0.1585998833179474
],
[
2.0394949913024902,
0.6257208585739136,
0.852409839630127
],
[
-0.9725642800331116,
0.5050718784332275,
2.476440906524658
],
[
2.7627594470977783,
0.7819708585739136,
1.3013726472854614
],
[
-1.8481184244155884,
0.7185168862342834,
0.5544434785842896
],
[
-0.4393463730812073,
3.1192426681518555,
-2.928915500640869
]
]
| null | [
[
56.88405990600586,
0.9883919954299927,
-6.396212100982666
],
[
0.9883919954299927,
57.04692459106445,
-10.828730583190918
],
[
-6.396212100982666,
-10.828729629516602,
73.19554138183594
]
]
| true | null | null | -171.650467 | null | 2.993536 | 5.221082 | {"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 | 2024-08-16T15:39:46 | 7175330142393487389615941982721608851705630285069804599023275744971236768411009465045865471520344311142745081653898703512760933661018710391187589112707274 | PO_7175330142393487389615941 | {"materials-project-id": "mp-126", "temperature": 2100, "hash": "3209829938723567883682128104627992266261517231725559418493446534811280053849958700494199933065908049152503028080749114784326135460689675105070357751722211", "id": "MD_3209829938723567883682128"} | MD_3209829938723567883682128 | null | [
"Pt_iter2_0_mp-126_vacancies_Vac_0_2100_3"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 9625279419868256679696677566291293465925498549615739241940878338328743087817597361112084939795260357931604694703647248630163311534186591869694005030334433 | CO_9625279419868256679696677 | 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
]
]
| [
[
0.2465829998254776,
0.2094070017337799,
0.2398100048303604
],
[
0.2167769968509674,
0.18515199422836304,
3.984666109085083
],
[
0.21757900714874268,
4.028732776641846,
0.20969000458717346
],
[
0.1424040049314499,
4.021489143371582,
4.017388820648193
],
[
4.037838935852051,
0.2275020033121109,
0.16544699668884277
],
[
4.014108180999756,
0.09753900021314621,
4.019351005554199
],
[
3.981735944747925,
3.9783360958099365,
0.153656005859375
],
[
4.026590824127197,
4.034089088439941,
3.995181083679199
],
[
0.17711499333381653,
2.050230026245117,
2.0754449367523193
],
[
0.184347003698349,
2.028784990310669,
5.8396100997924805
],
[
0.20467199385166168,
5.8938679695129395,
2.0578160285949707
],
[
0.2355239987373352,
5.812774181365967,
5.815517902374268
],
[
4.028092861175537,
2.0560779571533203,
2.0707790851593018
],
[
4.0578107833862305,
2.072248935699463,
5.934200763702393
],
[
4.007373809814453,
5.937400817871094,
2.035451889038086
],
[
4.040547847747803,
5.838560104370117,
5.869060039520264
],
[
2.0468270778656006,
0.11185300350189209,
2.021104097366333
],
[
2.0548899173736572,
0.22423799335956573,
5.863646984100342
],
[
2.060447931289673,
4.017330169677734,
2.032680034637451
],
[
2.0680689811706543,
3.987684965133667,
5.894411087036133
],
[
5.823434829711914,
0.17900100350379944,
2.0875051021575928
],
[
5.847352027893066,
0.23912200331687927,
5.806931018829346
],
[
5.948452949523926,
4.03437614440918,
2.0280349254608154
],
[
5.847599983215332,
3.9650089740753174,
5.8950300216674805
],
[
2.079530954360962,
2.077807903289795,
0.1153620034456253
],
[
2.027160882949829,
2.026186943054199,
4.003673076629639
],
[
2.0908100605010986,
5.873766899108887,
0.18232299387454987
],
[
2.0483150482177734,
5.9178338050842285,
4.044454097747803
],
[
5.896088123321533,
2.035815954208374,
0.2371779978275299
],
[
5.917154788970947,
2.042515993118286,
3.9834229946136475
],
[
5.861903190612793,
5.859134197235107,
0.20822599530220032
],
[
5.892786026000977,
5.834951877593994,
4.015668869018555
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12473574816122774801379792994505764054149713183701100238834285150175353121438843790516123282413607280249614871084333140840732117801522486338542771092812071 | 1 | VASP | DFT-PBE | null | [
[
6.100669860839844,
7.606066703796387,
5.333860874176025
],
[
7.104930400848389,
8.078904151916504,
-2.0215485095977783
],
[
8.08045482635498,
-3.067784070968628,
6.545835971832275
],
[
7.961513996124268,
-2.977975368499756,
-1.8293752670288086
],
[
-3.0506155490875244,
6.696364879608154,
8.346750259399414
],
[
-1.9316725730895996,
8.460227012634277,
-1.6458591222763062
],
[
-0.9352564215660095,
-0.46933284401893616,
8.385579109191895
],
[
-1.6021060943603516,
-1.870111346244812,
-1.5337563753128052
],
[
7.205616474151611,
1.3527840375900269,
1.1245969533920288
],
[
8.100198745727539,
3.4062790870666504,
-6.4950971603393555
],
[
7.550109386444092,
-8.949487686157227,
2.3386409282684326
],
[
6.673484802246094,
-5.653539657592773,
-5.299093723297119
],
[
-1.8684110641479492,
1.295975923538208,
1.3505828380584717
],
[
-2.1561880111694336,
1.4132931232452393,
-9.141654968261719
],
[
-1.9874976873397827,
-8.766263961791992,
1.2093255519866943
],
[
-2.863138437271118,
-7.426960468292236,
-7.212200164794922
],
[
2.8407955169677734,
9.038362503051758,
2.7633895874023438
],
[
2.8282668590545654,
7.127566337585449,
-7.775529384613037
],
[
1.3884832859039307,
-1.268683671951294,
2.0047450065612793
],
[
1.1543684005737305,
-1.0858043432235718,
-7.709507942199707
],
[
-6.068443775177002,
8.88822078704834,
1.5915043354034424
],
[
-5.9009222984313965,
5.771051406860352,
-5.95762300491333
],
[
-8.29833698272705,
-2.223151206970215,
2.220660448074341
],
[
-6.563009262084961,
-1.8676337003707886,
-7.779945373535156
],
[
0.6896888613700867,
1.0492181777954102,
8.34750747680664
],
[
2.321594476699829,
1.8666719198226929,
-1.5578336715698242
],
[
2.1229546070098877,
-8.50391674041748,
6.581015110015869
],
[
2.305798292160034,
-8.089856147766113,
-2.4926717281341553
],
[
-7.072393417358398,
2.526052474975586,
7.571205139160156
],
[
-7.771581172943115,
2.0686452388763428,
-1.62803316116333
],
[
-7.5220947265625,
-7.358127593994141,
6.856127738952637
],
[
-8.837198257446289,
-7.066873550415039,
-2.4914896488189697
]
]
| null | [
[
418.02880859375,
0.8802059888839722,
-0.24234899878501892
],
[
0.8802059888839722,
416.279296875,
-1.0064940452575684
],
[
-0.24234899878501892,
-1.0064940452575684,
416.93939208984375
]
]
| true | null | null | -128.661774 | null | 9.113004 | 12.559078 | {"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 | 2024-08-16T14:39:44 | 8184389355428191666418498623720611504159106225344585224699582678356967630552698270987100894009910502116061003440877966465537252575862015658918056106937410 | PO_8184389355428191666418498 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter0_T525_0_mp-126_elastic_B222_dist03_11_0"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 8478025242832741498606162240753507288561096508086316687645933903067810224322552877553415051624987002983581931375120848430031950111868493591700595690532782 | CO_8478025242832741498606162 | 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 |
Pt33 | 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,
78
]
| [
"Pt"
]
| [
1
]
| 1 | 33 | [
[
7.953539848327637,
0,
0
],
[
0,
7.953539848327637,
0
],
[
0,
0,
7.953539848327637
]
]
| [
[
0.08962900191545486,
0.0809829980134964,
0.04474499821662903
],
[
2.072624921798706,
2.010308027267456,
7.454222202301025
],
[
7.46803617477417,
2.0094170570373535,
2.0714759826660156
],
[
2.0452020168304443,
7.532382965087891,
2.0576279163360596
],
[
4.044435977935791,
0.06818299740552902,
0.04028899967670441
],
[
6.028593063354492,
2.0557949542999268,
7.9062042236328125
],
[
4.518318176269531,
2.0351009368896484,
2.0761330127716064
],
[
5.994375228881836,
7.880375862121582,
2.027034044265747
],
[
0.061337001621723175,
4.013591766357422,
0.0616299994289875
],
[
2.044965982437134,
6.035036087036133,
7.870611190795898
],
[
7.8907470703125,
6.039884090423584,
2.0218820571899414
],
[
2.0420150756835938,
4.562478065490723,
2.0226891040802
],
[
4.021092891693115,
4.02309513092041,
0.04865200072526932
],
[
6.032519817352295,
6.038891792297363,
0.02290700003504753
],
[
4.131158828735352,
6.0214948654174805,
2.0154318809509277
],
[
6.007073879241943,
4.136891841888428,
2.0208699703216553
],
[
0.01799900084733963,
0.055383000522851944,
4.0078911781311035
],
[
2.060302972793579,
2.0259780883789062,
4.522581100463867
],
[
7.909235954284668,
2.0700950622558594,
5.995306968688965
],
[
2.012593984603882,
7.882133960723877,
6.000500202178955
],
[
4.023049831390381,
0.035443998873233795,
4.053083896636963
],
[
5.998545169830322,
2.061234951019287,
4.148167133331299
],
[
4.1544928550720215,
2.0371429920196533,
6.007211208343506
],
[
6.046008110046387,
0.04633999988436699,
6.010709762573242
],
[
0.07395700365304947,
4.024909973144531,
3.990772008895874
],
[
2.0309059619903564,
6.021210193634033,
4.141787052154541
],
[
0.0076419999822974205,
5.996254920959473,
6.004738807678223
],
[
2.043642044067383,
4.131862163543701,
6.004875183105469
],
[
4.032134056091309,
4.0480427742004395,
4.02762508392334
],
[
6.024693965911865,
6.0068440437316895,
4.017705917358398
],
[
4.077147006988525,
6.0169267654418945,
6.024417877197266
],
[
6.027754783630371,
4.044408798217773,
6.037479877471924
],
[
2.0078799724578857,
2.080609083175659,
2.0016930103302
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1835438594244307665010729415981127685325332154067332432286169914667591098629778672253866536280334378814938965870142942317178075142406136767775390361231378 | 1 | VASP | DFT-PBE | null | [
[
0.0754760280251503,
0.23409737646579742,
0.34934043884277344
],
[
-0.18699857592582703,
0.21110734343528748,
2.372239589691162
],
[
2.15679669380188,
0.18581819534301758,
-0.14494913816452026
],
[
-0.012047789990901947,
1.7339271306991577,
-0.1635519564151764
],
[
-0.37182074785232544,
0.243204265832901,
0.29250261187553406
],
[
-0.12885481119155884,
-0.12519365549087524,
-0.8189458250999451
],
[
-2.043405532836914,
-0.03213560953736305,
-0.3167470097541809
],
[
-0.013324430212378502,
-0.674819827079773,
-0.05633711814880371
],
[
0.39520642161369324,
-0.1693517416715622,
0.31522056460380554
],
[
-0.027897769585251808,
-0.04665999114513397,
-0.5651358366012573
],
[
-0.6703580021858215,
-0.16632111370563507,
-0.0698513388633728
],
[
-0.12790541350841522,
-1.8923299312591553,
0.002085489919409156
],
[
-0.3002249300479889,
-0.27324604988098145,
0.2926460802555084
],
[
-0.02544380910694599,
-0.14330746233463287,
-0.7515974044799805
],
[
0.8837711811065674,
0.037172090262174606,
0.04292451962828636
],
[
0.1237991601228714,
0.8388826847076416,
-0.0751456469297409
],
[
0.5109122395515442,
0.27927660942077637,
-0.17152352631092072
],
[
-0.004722690209746361,
0.03657511994242668,
-2.242622137069702
],
[
-0.9634875059127808,
-0.06825856119394302,
0.07701043039560318
],
[
0.04797312989830971,
-1.027895450592041,
-0.14327183365821838
],
[
-0.22166916728019714,
0.3001922369003296,
-0.4468994140625
],
[
0.1479927897453308,
0.013451119884848595,
1.0018386840820312
],
[
1.032670497894287,
0.10095330327749252,
0.0648544579744339
],
[
-0.0635119378566742,
-0.7741448879241943,
0.05879154056310654
],
[
0.17305567860603333,
-0.294655978679657,
-0.22574248909950256
],
[
0.04544686898589134,
-0.08986499160528183,
0.7708559632301331
],
[
-0.5143430829048157,
0.09151077270507812,
0.004310950171202421
],
[
-0.03633385896682739,
0.993901789188385,
0.07407379895448685
],
[
-0.3120949864387512,
-0.32512518763542175,
-0.281582772731781
],
[
-0.14030136168003082,
-0.032625410705804825,
0.9923781752586365
],
[
0.5419584512710571,
0.010657249949872494,
-0.09945037215948105
],
[
-0.03334701061248779,
0.8715994358062744,
-0.18141217529773712
],
[
0.06293327361345291,
-0.04642495885491371,
0.04335685074329376
]
]
| null | [
[
47.83565139770508,
0.3628369867801666,
-0.2951279878616333
],
[
0.3628369867801666,
48.156490325927734,
-0.2934289872646332
],
[
-0.2951279878616333,
-0.2934289872646332,
47.15916442871094
]
]
| true | null | null | -194.980728 | null | 0.957018 | 2.388944 | {"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 | 2024-08-16T15:40:54 | 4378017781023511122757233673423317368797740885832331424261921008574400450180258324352947324521721544747001973694986076462540749547767872436934818498257534 | PO_4378017781023511122757233 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter0_T525_0_mp-126_interstitials_FCC_interOh_11"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 8854701629823454386423574190529435705951827400552800290941318510585596679981398889013795009364316260043533850953590085392311623013607118120551996072877496 | CO_8854701629823454386423574 | 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 |
Pt7 | Pt | A | [
78,
78,
78,
78,
78,
78,
78
]
| [
"Pt"
]
| [
1
]
| 1 | 7 | [
[
4.9110589027404785,
0,
0
],
[
0,
4.9110589027404785,
0
],
[
0,
0,
4.9110589027404785
]
]
| [
[
4.010995864868164,
4.361968994140625,
4.858774185180664
],
[
1.5066349506378174,
2.738739013671875,
3.5760200023651123
],
[
4.440640926361084,
4.1452789306640625,
2.3994410037994385
],
[
0.8082900047302246,
2.055708885192871,
1.162937045097351
],
[
3.227957010269165,
1.6172120571136475,
0.4915980100631714
],
[
1.4939939975738525,
0.36273398995399475,
3.9290530681610107
],
[
3.8404810428619385,
1.5281440019607544,
2.976775884628296
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 13230095313023705335218651442629144645525404229092223373108648298172066909713624055487124351960822617652949489098428204603882461435850655103018487474527690 | 1 | VASP | DFT-PBE | null | [
[
0.5597577691078186,
-3.571018934249878,
-0.11348208039999008
],
[
0.10047279298305511,
2.668180227279663,
-0.45924022793769836
],
[
0.8837804198265076,
-2.446499824523926,
-1.316920518875122
],
[
-0.20015595853328705,
0.45754119753837585,
-0.2700144946575165
],
[
-0.7732245922088623,
3.6826751232147217,
1.9091646671295166
],
[
-0.48380720615386963,
-2.609764337539673,
0.4235720634460449
],
[
-0.08682914823293686,
1.8186113834381104,
-0.17280803620815277
]
]
| null | [
[
6.3765869140625,
-3.552277088165283,
-1.4802210330963135
],
[
-3.552277088165283,
20.65863609313965,
2.4164950847625732
],
[
-1.4802210330963135,
2.4164950847625732,
17.327438354492188
]
]
| true | null | null | -38.842037 | null | 2.649324 | 4.219583 | {"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 | 2024-08-16T15:00:52 | 2270106107737512806604832535272342316093288860784775257680943572394447818491530981196790187145836017170070738542590599144839437370822043265133715337615343 | PO_2270106107737512806604832 | {"temperature": 2100, "hash": "7739915350941659843248639333245034062553678119419037812618590010142873298007621264278931474080904665183623776712785564838396272461145262389936574553808757", "id": "MD_7739915350941659843248639"} | MD_7739915350941659843248639 | null | [
"Pt_iter3_4_diamond_vacancies_Vac_0_2100_4"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 8494712500801180123937529797153671854593244756788981950996781290588391314707749303959457705935692567926766752231225128283967152634079532251309543385879877 | CO_8494712500801180123937529 | 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,
2.171315908432007
],
[
0,
0,
7.237720966339111
]
]
| [
[
0.09111800044775009,
0.0798330008983612,
0.07091300189495087
],
[
0.02884100005030632,
0.1413639932870865,
4.036843776702881
],
[
0.09865599870681763,
4.015330791473389,
7.2891058921813965
],
[
0.027264999225735664,
3.981442928314209,
4.060928821563721
],
[
3.996609926223755,
0.09141399711370468,
0.06223199889063835
],
[
3.995258092880249,
0.12300500273704529,
3.9944169521331787
],
[
4.0199809074401855,
4.039480209350586,
7.3307108879089355
],
[
4.025867938995361,
4.051733016967773,
3.987813949584961
],
[
0.07352200150489807,
2.057115077972412,
2.083617925643921
],
[
0.03989800065755844,
2.09141206741333,
6.017230033874512
],
[
0.013612000271677971,
5.957860946655273,
2.024451971054077
],
[
0.06149100139737129,
6.007287979125977,
5.993749141693115
],
[
4.066825866699219,
1.9992929697036743,
2.0787060260772705
],
[
4.019958972930908,
2.006793975830078,
5.989889144897461
],
[
4.030850887298584,
5.958481788635254,
1.9814929962158203
],
[
3.9883980751037598,
5.945751190185547,
6.026463985443115
],
[
1.9893170595169067,
0.13725300133228302,
1.9934929609298706
],
[
1.9973349571228027,
0.03990299999713898,
6.061717987060547
],
[
2.0765109062194824,
4.071621894836426,
2.0073421001434326
],
[
2.0398240089416504,
4.04534387588501,
6.007244110107422
],
[
6.055507183074951,
0.0868149995803833,
2.0300450325012207
],
[
5.971496105194092,
0.02592799998819828,
6.010727882385254
],
[
6.046197891235352,
4.072589874267578,
2.027103900909424
],
[
5.979434013366699,
4.000636100769043,
6.016265869140625
],
[
2.0293540954589844,
2.0359649658203125,
7.278543949127197
],
[
1.9954279661178589,
2.006500005722046,
4.059392929077148
],
[
2.0254900455474854,
5.947701930999756,
7.292055130004883
],
[
2.0342841148376465,
5.967731952667236,
4.064418792724609
],
[
6.046209812164307,
2.0778439044952393,
7.307803153991699
],
[
6.004086971282959,
2.0030100345611572,
4.022563934326172
],
[
6.030117034912109,
5.970775127410889,
7.273161888122559
],
[
5.954294204711914,
5.944242000579834,
4.011699199676514
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2026142495520766965336447325538097676953656927701862351648545673909884467351941534463742377243827847983130732760694662873521827955660526575607217691313163 | 1 | VASP | DFT-PBE | null | [
[
28.715938568115234,
92.1059799194336,
37.5970458984375
],
[
15.647839546203613,
98.39039611816406,
7.315640449523926
],
[
28.871549606323242,
1.4672054052352905,
28.264667510986328
],
[
11.021666526794434,
0.7279791831970215,
-0.7500655651092529
],
[
-3.284264087677002,
87.81922912597656,
25.974571228027344
],
[
0.11325383186340332,
86.9926528930664,
6.845367431640625
],
[
-0.5526458621025085,
-2.845716953277588,
9.946405410766602
],
[
-0.6189289093017578,
-0.06964901089668274,
-0.00979544036090374
],
[
10.585124015808105,
1.1736961603164673,
-0.8156212568283081
],
[
32.67509460449219,
-3.1720056533813477,
-34.700801849365234
],
[
13.20592212677002,
-101.4244384765625,
-5.479060649871826
],
[
31.670747756958008,
-87.57859802246094,
-42.57136535644531
],
[
-0.8615697026252747,
0.03394841030240059,
-0.14471501111984253
],
[
0.2321477234363556,
2.1221535205841064,
-9.498620986938477
],
[
1.3903645277023315,
-94.39147186279297,
-13.76944351196289
],
[
-0.46422383189201355,
-80.3798599243164,
-17.573001861572266
],
[
-1.431870937347412,
88.25127410888672,
7.029923439025879
],
[
1.2830901145935059,
39.27123260498047,
21.315677642822266
],
[
0.05776755139231682,
-0.6834971308708191,
1.4987925291061401
],
[
2.0033137798309326,
-2.2240500450134277,
-11.499364852905273
],
[
-4.374416351318359,
87.87372589111328,
11.777969360351562
],
[
-33.03768539428711,
51.11277389526367,
6.165908336639404
],
[
-12.036145210266113,
-3.467557191848755,
0.9215920567512512
],
[
-30.45574378967285,
1.4746206998825073,
-28.19998550415039
],
[
1.4357320070266724,
1.2830456495285034,
10.191247940063477
],
[
1.1711596250534058,
0.3992527425289154,
-0.985334575176239
],
[
1.3888946771621704,
-37.6992073059082,
-22.3913631439209
],
[
3.5254006385803223,
-88.4461441040039,
-6.9703826904296875
],
[
-34.62210464477539,
-2.5783252716064453,
34.78450393676758
],
[
-12.729249000549316,
2.171224355697632,
-0.12048070132732391
],
[
-34.24079895019531,
-49.450077056884766,
-2.139918327331543
],
[
-16.2849063873291,
-88.25346374511719,
-12.010276794433594
]
]
| null | [
[
521.984130859375,
5.877793788909912,
-19.158910751342773
],
[
5.877793788909912,
1224.974365234375,
162.6425323486328
],
[
-19.158910751342773,
162.6425323486328,
588.7205200195312
]
]
| true | null | null | 148.184967 | null | 50.143736 | 103.545423 | {"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 | 2024-08-16T15:14:17 | 12073912411987232762112686485738875936503345314460660439662610446866379072166617810118397156459088895078926028410829379668435216118377127296778478111272210 | PO_1207391241198723276211268 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter0_T525_0_mp-126_elastic_B222_dist03_8_4"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 6427723523313648019630115125985687009524168172522531097210161127785256990069890979221309720645955124583160297684801547170955284570634392664410064284597418 | CO_6427723523313648019630115 | 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 |
Pt33 | 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,
78
]
| [
"Pt"
]
| [
1
]
| 1 | 33 | [
[
7.920000076293945,
0,
0
],
[
0,
7.920000076293945,
0
],
[
0,
0,
7.920000076293945
]
]
| [
[
2.110387086868286,
1.8812459707260132,
7.828865051269531
],
[
0.07174400240182877,
2.0024449825286865,
2.099236011505127
],
[
1.9201010465621948,
7.8237481117248535,
2.016629934310913
],
[
3.926529884338379,
0.24355299770832062,
0.309035986661911
],
[
5.834251880645752,
1.9035320281982422,
7.891226768493652
],
[
3.9867300987243652,
2.312140941619873,
2.150074005126953
],
[
5.916129112243652,
0.07352700084447861,
1.9791209697723389
],
[
7.919334888458252,
3.4016799926757812,
7.670685768127441
],
[
2.408669948577881,
6.3068389892578125,
7.690336227416992
],
[
7.83939790725708,
6.085640907287598,
2.4971048831939697
],
[
1.8533509969711304,
4.087234973907471,
1.7379809617996216
],
[
3.977384090423584,
3.9782159328460693,
7.8632612228393555
],
[
5.625425815582275,
6.0771660804748535,
0.04606299847364426
],
[
3.8877298831939697,
5.846916198730469,
2.0723791122436523
],
[
6.149808883666992,
3.974200963973999,
1.653465986251831
],
[
0.0031769999768584967,
0.17851899564266205,
3.982556104660034
],
[
2.007728099822998,
1.9700679779052734,
3.942909002304077
],
[
7.8636651039123535,
1.8447179794311523,
5.8604278564453125
],
[
2.212007999420166,
0.18122999370098114,
5.84499979019165
],
[
4.018179893493652,
0.15082499384880066,
3.8002769947052
],
[
5.958208084106445,
2.0440568923950195,
4.0858330726623535
],
[
3.942275047302246,
2.1336159706115723,
5.933592796325684
],
[
5.871325969696045,
0.0768200010061264,
5.9695258140563965
],
[
7.839080810546875,
4.0337748527526855,
4.1169819831848145
],
[
2.016716957092285,
5.995099067687988,
4.041955947875977
],
[
7.781321048736572,
6.103848934173584,
5.755052089691162
],
[
1.9931230545043945,
4.144607067108154,
5.989048957824707
],
[
4.020104885101318,
3.9581310749053955,
3.8993799686431885
],
[
5.749468803405762,
6.098123073577881,
3.964055061340332
],
[
3.9028570652008057,
5.976202011108398,
5.745477199554443
],
[
5.903148174285889,
4.125678062438965,
5.967997074127197
],
[
7.765798091888428,
0.19250400364398956,
0.07292000204324722
],
[
0.28481999039649963,
5.674077987670898,
0.16155500710010529
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 13293258992721867648216999763861437476232684165197958454987573080077795716022199700140627020064088561339959223621499565433167398803281124537730900006279147 | 1 | VASP | DFT-PBE | null | [
[
-1.2775212526321411,
1.363146185874939,
0.9424350261688232
],
[
-0.21256370842456818,
0.7649756669998169,
-0.37767553329467773
],
[
-0.08082965016365051,
0.7476310729980469,
-0.3071575164794922
],
[
1.4401729106903076,
-0.04198592156171799,
-0.0076583800837397575
],
[
-0.6303462982177734,
1.3124487400054932,
0.10328032821416855
],
[
-0.148870587348938,
-2.03718900680542,
-2.423624038696289
],
[
0.5603774785995483,
0.007638430222868919,
0.6977843642234802
],
[
-0.010954449884593487,
-0.6135117411613464,
1.7092026472091675
],
[
3.078265905380249,
-0.4454129636287689,
0.48962968587875366
],
[
-0.14531101286411285,
-1.1879814863204956,
-0.11110243946313858
],
[
-0.00676182983443141,
-0.4226081967353821,
0.7852522730827332
],
[
-0.5349482297897339,
0.016573049128055573,
0.5499772429466248
],
[
0.11967390775680542,
0.293534517288208,
-0.7279193997383118
],
[
0.060809019953012466,
0.11801747977733612,
-0.4299376308917999
],
[
-0.19401231408119202,
0.6384648680686951,
1.503798007965088
],
[
-0.046965308487415314,
-0.33709749579429626,
0.03865452855825424
],
[
0.10437539219856262,
1.5579159259796143,
-0.032529398798942566
],
[
1.2002367973327637,
0.0392412506043911,
-1.2060340642929077
],
[
-1.3956935405731201,
-1.0050235986709595,
-0.2240220457315445
],
[
-0.5789405107498169,
0.14525696635246277,
0.5578482747077942
],
[
-0.5111086964607239,
0.5243653655052185,
-1.194003939628601
],
[
0.76011723279953,
0.09008006006479263,
-0.7207016944885254
],
[
-0.9885280728340149,
-0.8360753059387207,
0.09350959956645966
],
[
0.6161251068115234,
-1.2008380889892578,
-0.8626493811607361
],
[
-0.2984740734100342,
-0.21868032217025757,
-0.7309791445732117
],
[
0.10164594650268555,
0.5497583746910095,
-1.6120123863220215
],
[
-0.6375309824943542,
-0.967684805393219,
-0.22805550694465637
],
[
-0.42865562438964844,
1.5422492027282715,
1.8250601291656494
],
[
0.4909681975841522,
-0.6650834679603577,
-0.23067043721675873
],
[
1.882696509361267,
0.33301517367362976,
0.22147084772586823
],
[
0.027212640270590782,
-0.2585417926311493,
0.4046741724014282
],
[
1.0529544353485107,
0.6234346032142639,
-0.16593337059020996
],
[
-3.3675084114074707,
-0.4300757646560669,
1.670171856880188
]
]
| null | [
[
66.58550262451172,
3.7773489952087402,
-3.2457211017608643
],
[
3.7773489952087402,
71.77261352539062,
6.819509983062744
],
[
-3.2457211017608643,
6.819509983062744,
70.18232727050781
]
]
| true | null | null | -191.551697 | null | 1.436054 | 3.783458 | {"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 | 2024-08-16T14:36:26 | 1308263194953860566793519783405485782166761513246180775369268795020521872540930499761504352812597302091553562438475023072834213272049368039879973886924558 | PO_1308263194953860566793519 | {"materials-project-id": "mp-126", "temperature": 525, "hash": "2096345489737508205541934178699042780547549270287393905333189394454713825888337501047188840763678879320402290436674410652384974635343169476430503158409500", "id": "MD_2096345489737508205541934"} | MD_2096345489737508205541934 | null | [
"Pt_iter2_0_mp-126_interstitials_FCC2_db110_525_7"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 12539722354498741231392845904257385511266974284872483064797078581553504001571492897580224390797398118191068681221526177890202887488302786517214832128846124 | CO_1253972235449874123139284 | 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
],
[
2.171315908432007,
0,
7.237720966339111
]
]
| [
[
0.0715550035238266,
0.14397799968719482,
0.22422100603580475
],
[
7.349547863006592,
0.07410600036382675,
4.045985221862793
],
[
7.280858993530273,
4.004823207855225,
0.22231699526309967
],
[
7.340879917144775,
4.061154842376709,
4.053966045379639
],
[
4.047958850860596,
0.09544099867343903,
0.2268269956111908
],
[
4.040712833404541,
0.03488000109791756,
4.025611877441406
],
[
4.055600166320801,
4.046754837036133,
0.22433799505233765
],
[
4.046844005584717,
4.009796142578125,
4.027255058288574
],
[
7.325040817260742,
2.0031890869140625,
2.0208590030670166
],
[
7.291500091552734,
2.0610599517822266,
5.9653639793396
],
[
7.329326152801514,
5.937429904937744,
2.060976982116699
],
[
7.248134136199951,
5.987186908721924,
5.932847023010254
],
[
4.015375137329102,
2.070349931716919,
2.083836078643799
],
[
4.006289958953857,
2.041996955871582,
5.883472919464111
],
[
4.033234119415283,
5.96269416809082,
2.045182943344116
],
[
4.043677806854248,
6.046148777008057,
5.873587131500244
],
[
2.022475004196167,
0.10672999918460846,
2.0380859375
],
[
2.0105509757995605,
0.04213099926710129,
5.823304176330566
],
[
2.0430610179901123,
4.028801918029785,
2.011070966720581
],
[
2.0328900814056396,
4.009729862213135,
5.846728801727295
],
[
5.923208236694336,
0.061034999787807465,
2.0710129737854004
],
[
5.958099842071533,
0.12964800000190735,
5.858960151672363
],
[
6.042418003082275,
4.005299091339111,
2.0666720867156982
],
[
5.975290775299072,
3.974479913711548,
5.85371208190918
],
[
2.062252998352051,
2.0357139110565186,
0.25364500284194946
],
[
2.0669450759887695,
2.0113720893859863,
4.001213073730469
],
[
2.1017959117889404,
5.944797039031982,
0.24269099533557892
],
[
2.0728800296783447,
6.0369181632995605,
4.023428916931152
],
[
6.046407222747803,
2.0541000366210938,
0.1703999936580658
],
[
6.008595943450928,
2.011012077331543,
4.0285139083862305
],
[
6.021956920623779,
5.908914089202881,
0.09405499696731567
],
[
5.924293041229248,
5.960431098937988,
4.023583889007568
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12643694186533418285060155682026613858594200554459774330949831616843343353977748284969255301120900385370902745292964029196919355759632622365085367495763588 | 1 | VASP | DFT-PBE | null | [
[
27.151124954223633,
21.577030181884766,
47.277313232421875
],
[
21.452932357788086,
21.12908363342285,
-5.109180927276611
],
[
18.356054306030273,
-1.6799683570861816,
47.222015380859375
],
[
11.056045532226562,
-1.8334109783172607,
-3.5503246784210205
],
[
5.238397598266602,
11.573807716369629,
58.010501861572266
],
[
-1.2069841623306274,
14.217130661010742,
-4.732880115509033
],
[
6.466240882873535,
1.0936516523361206,
54.57608413696289
],
[
-1.0380009412765503,
-0.460729718208313,
-0.8173227310180664
],
[
10.677789688110352,
0.9170792102813721,
5.079976558685303
],
[
-15.464116096496582,
0.10953629016876221,
-32.48592758178711
],
[
22.621274948120117,
-20.093997955322266,
2.358135938644409
],
[
-2.763416290283203,
-25.38727378845215,
-33.88666915893555
],
[
-0.24883794784545898,
0.39796173572540283,
0.6791142821311951
],
[
-7.654020309448242,
0.7471169233322144,
-52.527713775634766
],
[
-2.6521706581115723,
-11.534663200378418,
2.716085433959961
],
[
-9.44066333770752,
-8.208535194396973,
-46.9889030456543
],
[
0.9045758247375488,
10.146714210510254,
3.023036479949951
],
[
-3.036789894104004,
11.030447006225586,
-50.9163703918457
],
[
0.34938305616378784,
-0.7639189958572388,
1.8741480112075806
],
[
-3.6423778533935547,
-0.23985904455184937,
-55.88188552856445
],
[
-20.415735244750977,
21.908931732177734,
2.305799961090088
],
[
-31.380069732666016,
27.56867790222168,
-50.441497802734375
],
[
-12.912729263305664,
-1.7601674795150757,
4.610905647277832
],
[
-18.023035049438477,
-2.7757437229156494,
-47.59335708618164
],
[
7.638478755950928,
0.6243771910667419,
51.71776580810547
],
[
0.30382487177848816,
1.130304217338562,
-0.6177083253860474
],
[
6.2197723388671875,
-12.386041641235352,
49.15447998046875
],
[
0.5995984077453613,
-14.329926490783691,
-5.52373743057251
],
[
13.735173225402832,
0.3733682930469513,
30.8878116607666
],
[
-9.519338607788086,
2.331437826156616,
-2.81242036819458
],
[
6.535280227661133,
-22.35771369934082,
35.725616455078125
],
[
-19.90807342529297,
-23.06453514099121,
-3.33065128326416
]
]
| null | [
[
523.9739379882812,
-8.469158172607422,
134.4005584716797
],
[
-8.469158172607422,
483.3605651855469,
-2.874746084213257
],
[
134.4005584716797,
-2.874746084213257,
1024.2867431640625
]
]
| true | null | null | 23.988695 | null | 32.38256 | 65.49111 | {"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 | 2024-08-16T15:27:03 | 8344754373237584270832643020531932575160703379438728355299620475644540095705143647426016556774984675381057162407537260231398335366994859561763918918527492 | PO_8344754373237584270832643 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter0_T525_0_mp-126_elastic_B222_dist03_10_9"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 9118198521120891690318641828679660356502683656772259606300886085539774620677656690944319358580475832781958043811640829966993023056246509517335689285556841 | CO_9118198521120891690318641 | 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 |
Pt31 | 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
]
| [
"Pt"
]
| [
1
]
| 1 | 31 | [
[
7.953539848327637,
0,
0
],
[
0,
7.953539848327637,
0
],
[
0,
0,
7.953539848327637
]
]
| [
[
0.18765300512313843,
7.92583703994751,
4.145998954772949
],
[
0.13174200057983398,
4.14254093170166,
0.030420999974012375
],
[
0.01589599996805191,
4.089484214782715,
4.033877849578857
],
[
4.008080005645752,
0.14636999368667603,
0.20367999374866486
],
[
4.06984281539917,
0.05595700070261955,
4.043418884277344
],
[
4.12974214553833,
4.0189971923828125,
0.013043999671936035
],
[
4.056664943695068,
3.880126953125,
4.088298797607422
],
[
0.030544999986886978,
2.0183589458465576,
2.037961006164551
],
[
7.9388861656188965,
2.1641159057617188,
5.962996959686279
],
[
0.13748499751091003,
6.101970195770264,
2.0244131088256836
],
[
0.02721799910068512,
5.964584827423096,
6.089144229888916
],
[
4.0634589195251465,
1.9450570344924927,
2.0975608825683594
],
[
4.129848957061768,
2.1845459938049316,
6.081268787384033
],
[
4.252319812774658,
6.045722007751465,
2.0984950065612793
],
[
3.865212917327881,
6.141768932342529,
6.211702823638916
],
[
2.0315420627593994,
0.15321500599384308,
2.094175100326538
],
[
2.1128039360046387,
0.32843300700187683,
6.043169975280762
],
[
2.0672829151153564,
4.117743968963623,
2.0611119270324707
],
[
2.1624739170074463,
4.077535152435303,
5.9659647941589355
],
[
6.185894012451172,
7.853285789489746,
2.045090913772583
],
[
5.931960105895996,
0.17870299518108368,
5.982975959777832
],
[
6.052762031555176,
4.102601051330566,
2.071726083755493
],
[
6.024813175201416,
4.037182807922363,
6.130475044250488
],
[
1.8499170541763306,
2.010684013366699,
0.10319700092077255
],
[
2.075778007507324,
2.0957560539245605,
3.983863115310669
],
[
2.0723259449005127,
6.041571140289307,
0.06860599666833878
],
[
2.22104811668396,
6.071053981781006,
4.0235981941223145
],
[
6.126844882965088,
1.8695759773254395,
0.25648999214172363
],
[
6.036196231842041,
2.157975912094116,
4.123357772827148
],
[
6.118855953216553,
6.09549617767334,
0.1060120016336441
],
[
6.009110927581787,
6.159380912780762,
4.203440189361572
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4252454495922983577836334320326003877917419769730543590486527283156788037768671005534603281086799591220856258569573132000637140392324700445806658235821304 | 1 | VASP | DFT-PBE | null | [
[
-0.47594916820526123,
0.6077982187271118,
-0.014977790415287018
],
[
-0.3006897270679474,
-0.8785918354988098,
0.551003634929657
],
[
0.5512693524360657,
0.5248016715049744,
-0.1324189156293869
],
[
-0.12473911792039871,
-0.4715595543384552,
-0.944625735282898
],
[
-0.13631373643875122,
0.6110633015632629,
0.15629340708255768
],
[
-0.5682519674301147,
0.18960247933864594,
1.6563317775726318
],
[
0.1795957237482071,
2.1787617206573486,
-1.0215762853622437
],
[
0.04085595905780792,
0.17674216628074646,
0.7256879210472107
],
[
0.8795647621154785,
-0.7957615852355957,
1.031378984451294
],
[
0.6432122588157654,
-0.39606600999832153,
0.17571581900119781
],
[
0.5646880865097046,
1.073134422302246,
-0.25306370854377747
],
[
0.41506701707839966,
1.1607978343963623,
-0.3176364004611969
],
[
-0.6632680892944336,
-1.5381324291229248,
0.8260045647621155
],
[
-1.5295370817184448,
-0.42559292912483215,
-0.3138176500797272
],
[
1.846450686454773,
0.16159242391586304,
-0.906258761882782
],
[
-0.24488693475723267,
-0.9675036668777466,
-0.46512743830680847
],
[
-0.477394700050354,
-0.8964635729789734,
0.30681002140045166
],
[
0.25929293036460876,
-0.45325207710266113,
-0.32482561469078064
],
[
-1.1234450340270996,
-0.3723589777946472,
0.4993986189365387
],
[
0.08554389327764511,
1.6720860004425049,
0.6259415745735168
],
[
0.7855007648468018,
-0.4362011253833771,
1.4268161058425903
],
[
0.2967253625392914,
-0.6751137375831604,
-0.0917978584766388
],
[
0.2202296108007431,
0.8858345746994019,
-0.12646883726119995
],
[
0.529565691947937,
0.49287158250808716,
-0.10533171892166138
],
[
-0.7039158344268799,
0.013472789898514748,
0.18135109543800354
],
[
-0.6486160159111023,
0.8378146886825562,
0.7656707763671875
],
[
-0.8224011659622192,
-0.42586269974708557,
0.025791749358177185
],
[
-0.07909537851810455,
0.5473742485046387,
-1.276305913925171
],
[
0.5497800707817078,
-1.2358888387680054,
-1.4524074792861938
],
[
-0.14421908557415009,
0.10837216675281525,
-0.9776238799095154
],
[
0.1951020359992981,
-1.2737356424331665,
-0.23000222444534302
]
]
| null | [
[
-1.9444080591201782,
-1.0477110147476196,
-0.38737499713897705
],
[
-1.0477110147476196,
-2.322352886199951,
1.8492989540100098
],
[
-0.38737499713897705,
1.8492989540100098,
-2.2014849185943604
]
]
| true | null | null | -185.601837 | null | 1.23336 | 2.413063 | {"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 | 2024-08-16T15:10:39 | 4855154351871589674596619691084661471131345032404280544684584361673325803908422716820496253020699362860153788642961109892005464740160009576781116640784761 | PO_4855154351871589674596619 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter0_T525_0_mp-126_vacancies_Vac_0_17"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 12803024401658724878425364751767567296903174125714260258918979845430742131153449650895467948363346935130810519135649400867004045276791109678005789491919838 | CO_1280302440165872487842536 | 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
]
]
| [
[
0.10629499703645706,
0.08675800263881683,
0.07609400153160095
],
[
0.1169620007276535,
0.09282200038433075,
4.008275032043457
],
[
0.12140899896621704,
3.998157024383545,
0.05856399983167648
],
[
0.15105099976062775,
4.036137104034424,
4.018995761871338
],
[
4.036439895629883,
7.29234504699707,
0.07957399636507034
],
[
4.0278401374816895,
7.338955879211426,
4.0363922119140625
],
[
3.9949629306793213,
4.055103778839111,
0.10799700021743774
],
[
3.990556001663208,
4.016321182250977,
4.012893199920654
],
[
0.11796499788761139,
2.057218074798584,
2.0071160793304443
],
[
0.14871899783611298,
2.0290119647979736,
5.979269981384277
],
[
0.09540999680757523,
6.059606075286865,
2.0112340450286865
],
[
0.054239001125097275,
6.000543117523193,
5.991547107696533
],
[
4.056971073150635,
2.075906991958618,
2.047329902648926
],
[
3.998389959335327,
2.0179240703582764,
6.030341148376465
],
[
4.040788173675537,
6.01961088180542,
2.0531740188598633
],
[
4.019667148590088,
5.962797164916992,
5.99555778503418
],
[
2.0394959449768066,
7.312132835388184,
2.0216150283813477
],
[
1.9974819421768188,
7.313898086547852,
5.9842610359191895
],
[
2.0205740928649902,
4.021032810211182,
2.0277819633483887
],
[
2.016408920288086,
4.004954814910889,
6.023805141448975
],
[
5.943553924560547,
7.23737096786499,
2.035801887512207
],
[
5.992677211761475,
7.273803234100342,
5.965261936187744
],
[
5.875826835632324,
4.059176921844482,
2.0579628944396973
],
[
5.930462837219238,
3.9872848987579346,
5.989755153656006
],
[
2.0077710151672363,
2.0284340381622314,
0.022437000647187233
],
[
2.058583974838257,
2.0765790939331055,
3.982187032699585
],
[
2.023400068283081,
6.020186901092529,
0.12335100024938583
],
[
2.059601068496704,
5.980360984802246,
4.065327167510986
],
[
5.876615047454834,
2.053868055343628,
0.10377799719572067
],
[
5.902284145355225,
2.0299839973449707,
4.00077486038208
],
[
5.875121116638184,
5.975462913513184,
0.0438230000436306
],
[
5.924105167388916,
6.032135963439941,
4.051999092102051
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3111909700449802705217924461082766108205157783009769483560547102235423636315457958789393068359189229159197475742249033454980167586048655094139713485626076 | 1 | VASP | DFT-PBE | null | [
[
68.30509948730469,
33.76184844970703,
24.091114044189453
],
[
70.84536743164062,
19.95009994506836,
-0.803901731967926
],
[
75.9935302734375,
3.4824297428131104,
16.3436336517334
],
[
76.33667755126953,
6.777587413787842,
-2.714318037033081
],
[
-3.284578561782837,
28.311569213867188,
26.14441680908203
],
[
-2.563405990600586,
10.457108497619629,
-0.476392924785614
],
[
-1.0353378057479858,
-1.6212977170944214,
9.855592727661133
],
[
0.3822028338909149,
-0.18172544240951538,
-0.05485717952251434
],
[
70.77313232421875,
7.891982078552246,
-1.4971379041671753
],
[
69.01339721679688,
12.049153327941895,
-12.328638076782227
],
[
31.55038833618164,
16.9829158782959,
1.1885708570480347
],
[
45.607601165771484,
7.059496879577637,
-27.385133743286133
],
[
-0.9931648969650269,
0.16787315905094147,
0.363252729177475
],
[
-1.1773605346679688,
2.070452928543091,
-11.55394172668457
],
[
-3.749793529510498,
-11.146029472351074,
1.8162955045700073
],
[
-4.673775672912598,
-26.40593147277832,
-29.395402908325195
],
[
2.225878953933716,
11.012093544006348,
3.5267791748046875
],
[
3.3170626163482666,
24.8005428314209,
-27.313180923461914
],
[
0.2262580692768097,
-0.47143107652664185,
0.6203601956367493
],
[
2.631929636001587,
0.9271366596221924,
-11.355437278747559
],
[
-29.89411163330078,
-17.347881317138672,
0.9795781373977661
],
[
-44.99553298950195,
-2.6987037658691406,
-29.08233070373535
],
[
-70.16271209716797,
-8.02272891998291,
3.2820937633514404
],
[
-71.48856353759766,
-11.029083251953125,
-9.73046588897705
],
[
2.6583564281463623,
0.19213250279426575,
13.372170448303223
],
[
-0.34806978702545166,
-0.10229574143886566,
-0.26488757133483887
],
[
2.036998748779297,
-27.10712242126465,
23.886577606201172
],
[
0.8350878953933716,
-9.6051664352417,
-2.2953290939331055
],
[
-77.63275909423828,
-5.750924587249756,
15.288982391357422
],
[
-76.16214752197266,
-10.032560348510742,
-0.6799787878990173
],
[
-65.31037139892578,
-34.913299560546875,
27.231346130371094
],
[
-69.26933288574219,
-19.458017349243164,
-1.059252142906189
]
]
| null | [
[
1115.6417236328125,
153.62705993652344,
-4.954779148101807
],
[
153.62705993652344,
560.4512939453125,
-2.2342660427093506
],
[
-4.954779148101807,
-2.2342660427093506,
506.1307678222656
]
]
| true | null | null | 94.551338 | null | 41.399702 | 79.911393 | {"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 | 2024-08-16T15:39:43 | 511087925325572342628280458194984759207910397283786862080019150402363883527620276631432556568517304368779545456601169662237514837464750359000008577298365 | PO_5110879253255723426282804 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter0_T525_0_mp-126_elastic_B222_dist03_6_24"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 8835723349776567631446651760017871917008848303863671061441446568292205253593840560393995869578919280904939737448687100747567012172511359731026842927296248 | CO_8835723349776567631446651 | 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 | [
[
7.93366003036499,
0,
0
],
[
0,
7.93366003036499,
0
],
[
-2.3800981044769287,
0,
7.93366003036499
]
]
| [
[
-2.3798539638519287,
0.004685999825596809,
7.933262825012207
],
[
0.007249000016599894,
7.929916858673096,
3.9669430255889893
],
[
7.926788806915283,
3.9751598834991455,
0.007110999897122383
],
[
-0.0005210000090301037,
3.971487045288086,
3.9698328971862793
],
[
3.969038963317871,
7.93036413192749,
0.001307999948039651
],
[
3.972740888595581,
0.005932999774813652,
3.9639201164245605
],
[
3.969120979309082,
3.9697999954223633,
0.0037769998889416456
],
[
3.9598989486694336,
3.962507963180542,
3.9698469638824463
],
[
-0.005200000014156103,
1.982005000114441,
1.9825119972229004
],
[
-0.0036009999457746744,
1.96937096118927,
5.948056221008301
],
[
-0.0009590000263415277,
5.94736385345459,
1.986685037612915
],
[
0.007327000144869089,
5.9542717933654785,
5.946512222290039
],
[
3.9707748889923096,
1.9787960052490234,
1.9793659448623657
],
[
3.9717090129852295,
1.9813710451126099,
5.946906089782715
],
[
3.972553014755249,
5.94691801071167,
1.9820359945297241
],
[
3.963088035583496,
5.960862159729004,
5.953606128692627
],
[
1.9844160079956055,
7.93002986907959,
1.9704320430755615
],
[
1.9836909770965576,
7.924808025360107,
5.953754901885986
],
[
1.9754209518432617,
3.9626588821411133,
1.9850729703903198
],
[
1.9914380311965942,
3.9580368995666504,
5.953105926513672
],
[
5.9431071281433105,
7.9309000968933105,
1.9850330352783203
],
[
5.947371006011963,
0.00509499991312623,
5.94697380065918
],
[
5.950716018676758,
3.9609100818634033,
1.9829349517822266
],
[
5.946568012237549,
3.972978115081787,
5.942117214202881
],
[
-0.40783199667930603,
1.9905669689178467,
7.932773113250732
],
[
1.986171007156372,
1.9881759881973267,
3.9592089653015137
],
[
1.9860659837722778,
5.9524641036987305,
0.005679999943822622
],
[
1.9857079982757568,
5.952579975128174,
3.965881109237671
],
[
5.95177698135376,
1.9846210479736328,
0.005927999969571829
],
[
5.948126792907715,
1.9854880571365356,
3.969320058822632
],
[
5.951022148132324,
5.9489521980285645,
0.005894000176340342
],
[
5.953463077545166,
5.953138828277588,
3.965451955795288
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5630362147167820746131959678380054187652818408921019747762134023137689485250407267210757381250941395233134856213210960085277493160688517454717372963119632 | 1 | VASP | DFT-PBE | null | [
[
-2.7670843601226807,
-0.043301381170749664,
15.522048950195312
],
[
0.004842710215598345,
0.06148397922515869,
-0.18266963958740234
],
[
-2.5874738693237305,
0.0018946899799630046,
14.656715393066406
],
[
0.048129018396139145,
-0.06832177191972733,
-0.11577460169792175
],
[
-2.8223750591278076,
0.09660126268863678,
15.747723579406738
],
[
-0.07898437976837158,
-0.06094769015908241,
-0.1279425024986267
],
[
-2.8789374828338623,
0.04532279819250107,
15.462586402893066
],
[
0.09562637656927109,
0.08254299312829971,
-0.20107214152812958
],
[
-0.01302581001073122,
-0.03290951997041702,
0.20046262443065643
],
[
2.873270273208618,
-0.06575404852628708,
-15.440132141113281
],
[
-0.030891770496964455,
0.062373269349336624,
0.11703883856534958
],
[
2.6417558193206787,
-0.061379700899124146,
-14.995624542236328
],
[
-0.11088764667510986,
0.0486469492316246,
0.13755032420158386
],
[
2.6515212059020996,
-0.016163600608706474,
-15.02929401397705
],
[
-0.09913959354162216,
-0.023820290341973305,
0.20702850818634033
],
[
2.7879977226257324,
0.035746730864048004,
-15.598299980163574
],
[
-0.02959292009472847,
0.0509982593357563,
0.2609569728374481
],
[
2.860109567642212,
0.046822890639305115,
-15.828311920166016
],
[
0.05448136851191521,
0.03563426062464714,
0.10824830830097198
],
[
2.7361884117126465,
-0.07496366649866104,
-15.499659538269043
],
[
0.08620917052030563,
0.015242709778249264,
0.14024405181407928
],
[
2.7816145420074463,
-0.06351938843727112,
-15.49232292175293
],
[
-0.06615258008241653,
0.04541008174419403,
0.21502260863780975
],
[
2.6539738178253174,
-0.0012162900529801846,
-14.674525260925293
],
[
-2.7499516010284424,
0.18073366582393646,
15.429657936096191
],
[
-0.02397375926375389,
-0.09682271629571915,
-0.07655876129865646
],
[
-2.7459967136383057,
-0.04768066853284836,
14.986943244934082
],
[
0.08353246748447418,
-0.025803619995713234,
-0.15490366518497467
],
[
-2.711322784423828,
-0.0010646199807524681,
15.004146575927734
],
[
0.10100600868463516,
-0.0036011200863868,
-0.1815447211265564
],
[
-2.7142016887664795,
-0.08514288812875748,
15.517465591430664
],
[
-0.029629040509462357,
-0.03707526996731758,
-0.11519215255975723
]
]
| null | [
[
18.407917022705078,
-0.14366500079631805,
-45.841529846191406
],
[
-0.14366500079631805,
7.388167858123779,
0.5855559706687927
],
[
-45.841529846191406,
0.5855559706687927,
256.87200927734375
]
]
| true | null | null | -167.37175 | null | 7.866185 | 16.084709 | {"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 | 2024-08-16T14:57:28 | 6048367131868407778576416765251303741997920577715115395624193652353251369801580889302923943066652272353563171816239138129924076624560600419169491460810711 | PO_6048367131868407778576416 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter1_0_mp-126_elastic_B222_dist03_11_7"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 8679307518434354707611499922236126781266078061586670092619429813647570108943825611607663189638856149451885205573271633005931801808361355598208503547778085 | CO_8679307518434354707611499 | 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 |
Pt33 | 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,
78
]
| [
"Pt"
]
| [
1
]
| 1 | 33 | [
[
7.953539848327637,
0,
0
],
[
0,
7.953539848327637,
0
],
[
0,
0,
7.953539848327637
]
]
| [
[
0.03631500154733658,
0.008969999849796295,
7.9235520362854
],
[
2.1063520908355713,
2.1001079082489014,
0.047467999160289764
],
[
0.0357929989695549,
2.0691370964050293,
2.0701489448547363
],
[
2.0726449489593506,
7.910459995269775,
2.1128170490264893
],
[
3.9939041137695312,
0.021121999248862267,
0.03852200135588646
],
[
6.05142879486084,
2.0828869342803955,
7.946569919586182
],
[
4.09081506729126,
2.0430829524993896,
2.073383092880249
],
[
5.98325777053833,
0.032839998602867126,
2.0487160682678223
],
[
0.0916920006275177,
4.057158946990967,
0.021808000281453133
],
[
1.9792560338974,
6.027300834655762,
0.02118000015616417
],
[
0.007619999814778566,
6.020265102386475,
2.0261240005493164
],
[
2.109165906906128,
4.015510082244873,
1.983178973197937
],
[
4.053542137145996,
4.063286781311035,
0.0027890000492334366
],
[
6.029321193695068,
6.021986961364746,
0.029256999492645264
],
[
3.9877378940582275,
6.014294147491455,
2.056607961654663
],
[
6.046810150146484,
4.077714920043945,
2.0795719623565674
],
[
0.025606999173760414,
0.07126499712467194,
4.059254169464111
],
[
2.031398057937622,
2.0185348987579346,
4.048577785491943
],
[
0.07425100356340408,
1.9908989667892456,
6.054103851318359
],
[
1.9983700513839722,
7.932740211486816,
6.02243709564209
],
[
4.038731098175049,
0.0558370016515255,
4.046608924865723
],
[
6.033184051513672,
1.9928970336914062,
4.034479141235352
],
[
3.988616943359375,
2.008888006210327,
6.028241157531738
],
[
6.0137939453125,
0.044450998306274414,
5.993260860443115
],
[
0.05898100137710571,
4.023040771484375,
4.067470073699951
],
[
1.9958629608154297,
6.043679237365723,
3.9746620655059814
],
[
0.06336899846792221,
6.032094955444336,
5.964108943939209
],
[
2.072861909866333,
4.034171104431152,
6.046357154846191
],
[
4.020046234130859,
3.963059902191162,
4.0361199378967285
],
[
6.101448059082031,
5.993672847747803,
4.008729934692383
],
[
4.008720874786377,
5.957371234893799,
5.99150276184082
],
[
6.043856143951416,
3.991192102432251,
6.021986961364746
],
[
1.0105780363082886,
1.0045289993286133,
1.0425560474395752
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1283452735114994554378762450461983247712997510934533305606735431603926434024079962943651920060623595323209956763029521720033357327893428022148235983226751 | 1 | VASP | DFT-PBE | null | [
[
-23.97890281677246,
-23.986631393432617,
-25.15158462524414
],
[
20.120838165283203,
19.33773422241211,
-18.271717071533203
],
[
-23.003009796142578,
24.696611404418945,
23.92574691772461
],
[
19.4462947845459,
-18.653366088867188,
19.13743019104004
],
[
0.54960697889328,
0.10846485197544098,
0.009525219909846783
],
[
-0.6127067804336548,
-0.31454864144325256,
0.7163335680961609
],
[
0.008347449824213982,
-0.05229834094643593,
-0.46948766708374023
],
[
-0.1210232824087143,
0.11782190203666687,
-0.36183789372444153
],
[
-0.4000547528266907,
0.021384339779615402,
0.1582116037607193
],
[
0.6189330220222473,
-0.5497963428497314,
0.33367425203323364
],
[
0.40600430965423584,
-0.3302992582321167,
-0.004718619864434004
],
[
-0.45452171564102173,
0.336873859167099,
0.5999009013175964
],
[
0.18340033292770386,
-0.21116943657398224,
0.5352100133895874
],
[
-0.25633352994918823,
-0.016519710421562195,
-0.027738209813833237
],
[
0.6631125807762146,
-0.23880596458911896,
-0.06869801878929138
],
[
-0.2830009460449219,
-0.5164665579795837,
-0.4438953995704651
],
[
0.17258581519126892,
-0.07579585909843445,
-0.26637759804725647
],
[
-0.01971150003373623,
0.16159753501415253,
0.07992064952850342
],
[
0.09807179123163223,
0.6892667412757874,
-0.6951709985733032
],
[
0.8578101992607117,
0.5753777027130127,
-0.5762814879417419
],
[
-0.15605634450912476,
-0.39003559947013855,
0.10128217935562134
],
[
-0.06105764955282211,
0.5450389385223389,
0.15416587889194489
],
[
0.38235151767730713,
-0.058843888342380524,
-0.12139701843261719
],
[
-0.44309020042419434,
-0.26924973726272583,
0.26892292499542236
],
[
0.3567914664745331,
-0.4330901801586151,
-0.2924163341522217
],
[
0.3770069181919098,
-0.8962183594703674,
0.5712197422981262
],
[
-0.2907388210296631,
-0.4563409686088562,
0.293779581785202
],
[
-0.3735713064670563,
-0.07770627737045288,
-0.6419202089309692
],
[
0.1369502991437912,
0.45639440417289734,
-0.004913620185106993
],
[
-1.0329562425613403,
0.09694019705057144,
0.37345749139785767
],
[
0.3574616014957428,
0.5724701285362244,
-0.25927218794822693
],
[
-0.11544100940227509,
0.28759726881980896,
-0.2841697931289673
],
[
6.866470813751221,
-0.4762745499610901,
0.6828537583351135
]
]
| null | [
[
102.57006072998047,
0.5246260166168213,
2.2089829444885254
],
[
0.5246260166168213,
107.59886169433594,
9.653273582458496
],
[
2.2089829444885254,
9.653273582458496,
106.86798095703125
]
]
| true | null | null | -164.095917 | null | 5.298041 | 42.224975 | {"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 | 2024-08-16T15:03:16 | 1862450953378768686666508361288941625002933145252884293681323455333048480976281575801274130411877532057649544541639448074023989195650855231208602913195822 | PO_1862450953378768686666508 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter0_T2100_0_mp-126_interstitials_FCC_interTd_4"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 11542265127219684549963292012103929317207864792500440570494631726147107262010809428760009453085691165952991192033847209164117895650779340289205109434523412 | CO_1154226512721968454996329 | 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 | [
[
6.604987144470215,
0,
0
],
[
-1.8178859949111938,
6.0596208572387695,
0
],
[
0,
0,
6.326429843902588
]
]
| [
[
3.0165228843688965,
2.042926073074341,
1.814386010169983
],
[
3.236565113067627,
2.0678110122680664,
4.65028715133667
],
[
1.6622560024261475,
4.516892910003662,
1.8255150318145752
],
[
1.8278839588165283,
4.30218505859375,
4.507215976715088
],
[
-0.8347799777984619,
3.4664440155029297,
1.362826943397522
],
[
-0.9440370202064514,
3.501929998397827,
4.971034049987793
],
[
0.37300100922584534,
0.05403900146484375,
1.3412209749221802
],
[
6.544135093688965,
0.16875700652599335,
4.891129970550537
],
[
0.5768259763717651,
5.925789833068848,
6.183238983154297
],
[
0.1846970021724701,
5.937317848205566,
3.334322929382324
],
[
1.0207810401916504,
2.3181509971618652,
6.2845869064331055
],
[
0.6089180111885071,
2.2739899158477783,
3.1825289726257324
],
[
4.870206832885742,
1.1886670589447021,
0.16149500012397766
],
[
4.955843925476074,
0.7231550216674805,
2.974534034729004
],
[
3.5672969818115234,
4.438360214233398,
0.01646599918603897
],
[
4.055502891540527,
4.338624000549316,
3.1106529235839844
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10485081599332073695046598218898171961179016505555743208506480001415559671249239832064271681256865936369677773809131989322517686829925252322430179438590648 | 1 | VASP | DFT-PBE | null | [
[
-0.45531919598579407,
0.682100772857666,
-0.13083569705486298
],
[
0.2839657664299011,
-0.33462411165237427,
-0.44795525074005127
],
[
0.10321389883756638,
-0.38863810896873474,
-0.7882964015007019
],
[
-0.8947300910949707,
0.0656953975558281,
0.19781042635440826
],
[
-0.2598905563354492,
0.13884003460407257,
0.052752699702978134
],
[
0.3075590133666992,
0.18127574026584625,
-0.21531090140342712
],
[
-0.6008325219154358,
0.6860523223876953,
0.7734681367874146
],
[
1.0290430784225464,
0.41015487909317017,
-0.2918217182159424
],
[
1.2971470355987549,
0.06296458095312119,
-0.6300999522209167
],
[
0.28063637018203735,
0.7840086221694946,
0.4792592525482178
],
[
0.8751364946365356,
-0.2074974626302719,
-0.1795796900987625
],
[
0.024321699514985085,
-0.47736501693725586,
0.2103775143623352
],
[
-0.6807641983032227,
0.059849709272384644,
0.6901127099990845
],
[
-1.1954344511032104,
0.5841477513313293,
-0.4436546266078949
],
[
-0.21703806519508362,
-1.2028522491455078,
0.9937555193901062
],
[
0.10301916301250458,
-1.0440486669540405,
-0.26977789402008057
]
]
| null | [
[
19.575658798217773,
-9.317132949829102,
-2.4457080364227295
],
[
-9.317132949829102,
9.10932731628418,
0.4729959964752197
],
[
-2.4457080364227295,
0.4729959964752197,
17.791845321655273
]
]
| true | null | null | -93.534081 | null | 0.949672 | 1.575281 | {"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 | 2024-08-16T15:28:46 | 2534486275286562906519580976095301673687983449570155568240555200976327767934342658347014561890069339088295278830083966109735294960643357781124045321838045 | PO_2534486275286562906519580 | {"temperature": 525, "hash": "12101497656975173098875184047855931446224718436092089661545130442223057798317910340368506192847432000730306899114793466510119978060564034489577350941692128", "id": "MD_1210149765697517309887518"} | MD_1210149765697517309887518 | null | [
"Pt_iter3_3_C9BvrCuSR5pUZ9Ec1SBqSvCjV04O_elastic_B222_dist03_7_525_4"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 11044719090403054541149256703426984632370416057708499519661621458512199036972160249429048635897155824504918635766386520850886820524090664688587376183785793 | CO_1104471909040305454114925 | 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 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.