Dataset Viewer
chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
sequence | elements
sequence | elements_ratios
sequence | nelements
int32 | nsites
int32 | cell
sequence | positions
sequence | pbc
sequence | dimension_types
sequence | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
sequence | atomization_energy
float64 | cauchy_stress
sequence | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
timestamp[ns] | property_object_hash
string | property_object_id
string | configuration_metadata
string | configuration_metadata_id
string | configuration_labels
sequence | configuration_names
sequence | configuration_dataset_ids
sequence | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
sequence | dataset_description
string | dataset_elements
sequence | dataset_nelements
int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
int64 | dataset_last_modified
timestamp[ns] | dataset_dimension_types
sequence | dataset_nperiodic_dimensions
sequence | dataset_publication_year
string | dataset_total_elements_ratios
sequence | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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
]
]
| [
[
1.3108819723129272,
3.2287650108337402,
1.4443379640579224
],
[
1.4305570125579834,
2.134213924407959,
4.964749813079834
],
[
1.870100975036621,
-1.042314052581787,
3.6700029373168945
],
[
1.882323980331421,
6.2323431968688965,
0.006384999956935644
],
[
4.947662830352783,
2.848784923553467,
1.5414780378341675
],
[
4.844305038452148,
1.981613039970398,
4.974793910980225
],
[
4.539812088012695,
-0.3162510097026825,
3.7679901123046875
],
[
4.566380023956299,
4.601739883422852,
5.827752113342285
],
[
0.24764999747276306,
-0.12268900126218796,
5.531799793243408
],
[
0.05068499967455864,
1.0588630437850952,
2.808288097381592
],
[
6.247955799102783,
5.394702911376953,
1.521846055984497
],
[
6.133824825286865,
3.932013988494873,
3.7722198963165283
],
[
3.0405309200286865,
0.12295900285243988,
5.933709144592285
],
[
2.792095899581909,
1.0718480348587036,
2.358973979949951
],
[
3.4963340759277344,
4.965602874755859,
1.559535026550293
],
[
3.2103381156921387,
3.416533946990967,
3.6408019065856934
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11482558016674877667056754962821919631457452032817154859204615942542085137910597801181183665187293153038476825184581517039529397986448220297760262410413538 | 1 | VASP | DFT-PBE | null | [
[
0.5151176452636719,
-0.38009753823280334,
1.2138985395431519
],
[
-0.04194070026278496,
-0.2036404013633728,
-0.35714539885520935
],
[
-0.7376466393470764,
1.266993522644043,
-0.8268789649009705
],
[
-1.004552960395813,
-0.3112190365791321,
0.4823095202445984
],
[
0.026566479355096817,
-1.0355126857757568,
-0.24667763710021973
],
[
-0.06093849986791611,
-0.18249867856502533,
1.4320166110992432
],
[
-0.6965343952178955,
-1.1304209232330322,
-0.5647906064987183
],
[
1.0198158025741577,
-0.145283043384552,
-0.02209348976612091
],
[
-1.1276626586914062,
-0.4868225157260895,
0.7560638189315796
],
[
1.5087770223617554,
0.9455485343933105,
-0.6257338523864746
],
[
-0.32806649804115295,
0.8087433576583862,
-0.20964382588863373
],
[
0.22161225974559784,
-0.19568882882595062,
-0.21556216478347778
],
[
0.3762008249759674,
1.7713359594345093,
-0.5522143244743347
],
[
-0.01326126977801323,
0.12838776409626007,
-0.15826697647571564
],
[
-0.35671135783195496,
-0.02935088984668255,
0.1820724457502365
],
[
0.699310302734375,
-0.8203757405281067,
-0.28734728693962097
]
]
| null | [
[
17.878873825073242,
-0.19186699390411377,
-2.784872055053711
],
[
-0.19186699390411377,
22.581653594970703,
-5.487152099609375
],
[
-2.784872055053711,
-5.487152099609375,
16.75592613220215
]
]
| true | null | null | -93.207703 | null | 1.113528 | 1.893172 | {"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 | 2024-08-16T15:14:42 | 1536072637313180500409586555831617849032727117324106972129148664033813377174613499510088678529847104860495814241670164976728075523287962775193745124163676 | PO_1536072637313180500409586 | {"temperature": 525, "hash": "12101497656975173098875184047855931446224718436092089661545130442223057798317910340368506192847432000730306899114793466510119978060564034489577350941692128", "id": "MD_1210149765697517309887518"} | MD_1210149765697517309887518 | null | [
"Pt_iter3_3_C9BvrCuSR5pUZ9Ec1SBqSvCjV04O_elastic_B222_dist03_9_525_2"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 2350570027177343282951590152174979209327098923850440420472504731925527199502108025379955986548476043742905875474431478203861971638645050880713446369797120 | CO_2350570027177343282951590 | 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
]
]
| [
[
2.4312260150909424,
3.298466920852661,
2.1056759357452393
],
[
2.280940055847168,
6.106417179107666,
3.1883320808410645
],
[
0.23567700386047363,
0.371630996465683,
0.4954090118408203
],
[
7.240202903747559,
2.586688995361328,
1.4198410511016846
],
[
4.12824010848999,
5.260534763336182,
1.1393120288848877
],
[
5.751952171325684,
7.523065090179443,
2.547278881072998
],
[
6.775765895843506,
1.6530710458755493,
3.9863710403442383
],
[
7.012178897857666,
7.157599925994873,
5.400288105010986
],
[
5.906793117523193,
0.27945101261138916,
7.337263107299805
],
[
9.940568923950195,
4.111931800842285,
5.95558500289917
],
[
10.309516906738281,
6.692636966705322,
5.267124176025391
],
[
1.4338159561157227,
0.7914260029792786,
4.151548862457275
],
[
2.4676339626312256,
2.8294711112976074,
7.063201904296875
],
[
2.116919994354248,
5.303365230560303,
6.600069046020508
],
[
4.7887701988220215,
2.636953115463257,
0.5862060189247131
],
[
4.910685062408447,
2.78147292137146,
5.809847831726074
],
[
4.022658824920654,
7.463014125823975,
4.489013195037842
],
[
8.940671920776367,
4.476492881774902,
2.501422882080078
],
[
2.7628209590911865,
0.3867579996585846,
1.8940420150756836
],
[
9.7748384475708,
1.1759430170059204,
6.12179708480835
],
[
7.756858825683594,
4.5680952072143555,
4.821187973022461
],
[
5.526739120483398,
5.46737003326416,
6.773731231689453
],
[
1.1101839542388916,
5.349244117736816,
0.9466120004653931
],
[
3.3251519203186035,
0.05321900174021721,
7.217403888702393
],
[
0.07465100288391113,
3.099315881729126,
3.7931859493255615
],
[
8.827507972717285,
5.640522003173828,
0.13944600522518158
],
[
0.2647539973258972,
2.9317729473114014,
0.9756259918212891
],
[
6.611110210418701,
4.848938941955566,
1.5184789896011353
],
[
7.41200590133667,
2.384531021118164,
6.66457986831665
],
[
5.054592132568359,
4.456212043762207,
3.8141469955444336
],
[
10.198810577392578,
7.052396774291992,
2.714308977127075
],
[
8.005997657775879,
0.26690399646759033,
1.5665940046310425
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3928881281469268518448607004073012377638587346125810510417766993868046924121387316830418289465325747766165358738432405624107894187233392624174709919677469 | 1 | VASP | DFT-PBE | null | [
[
1.7036124467849731,
-0.25215134024620056,
1.0345157384872437
],
[
0.6127850413322449,
-1.0349674224853516,
0.39301812648773193
],
[
0.5679692625999451,
-0.21666258573532104,
-0.1758476346731186
],
[
0.9704242944717407,
-2.005580425262451,
0.10925039649009705
],
[
-1.303013563156128,
0.6638937592506409,
0.2568453252315521
],
[
-0.6537409424781799,
-0.4229445457458496,
-0.35119205713272095
],
[
-0.2316364198923111,
0.1881890445947647,
0.3629778325557709
],
[
0.5910747051239014,
-0.2826714515686035,
-1.7415199279785156
],
[
-0.3585449457168579,
0.4332956373691559,
1.6536765098571777
],
[
0.9237365126609802,
0.31448832154273987,
2.5567867755889893
],
[
0.17763720452785492,
-0.5198226571083069,
0.8054559230804443
],
[
-0.09110812097787857,
0.2973816692829132,
0.42445096373558044
],
[
0.3236386477947235,
-1.1699163913726807,
0.2984829843044281
],
[
0.2673932909965515,
1.1458693742752075,
-1.1977360248565674
],
[
-0.8460364937782288,
-0.3601582944393158,
-0.32863208651542664
],
[
0.011435680091381073,
0.05829007178544998,
-0.052007678896188736
],
[
0.038397081196308136,
0.1633974015712738,
0.8790624141693115
],
[
-0.5702154040336609,
1.741963505744934,
-1.2453480958938599
],
[
0.6422799825668335,
0.6414640545845032,
-0.4540552496910095
],
[
-0.13323593139648438,
0.9526382088661194,
-0.28305506706237793
],
[
-1.9889273643493652,
0.20039932429790497,
0.08834201842546463
],
[
-0.05853518098592758,
-0.294233113527298,
-0.0006293599726632237
],
[
-0.7298086881637573,
1.0742520093917847,
0.28593549132347107
],
[
-0.4024136960506439,
0.03908374905586243,
-0.2872876822948456
],
[
2.425144672393799,
-2.7910914421081543,
0.21779142320156097
],
[
0.09721478819847107,
0.5283141136169434,
-0.4847000241279602
],
[
-1.4793391227722168,
-1.1397082805633545,
-1.584010362625122
],
[
-1.144396185874939,
3.65144681930542,
-0.04421902820467949
],
[
0.551757276058197,
0.006307720206677914,
-0.5372641086578369
],
[
0.25575992465019226,
0.4977246820926666,
-0.27751031517982483
],
[
-1.1144059896469116,
-0.22090686857700348,
-0.07002542167901993
],
[
0.9450517296791077,
-1.887283444404602,
-0.25127488374710083
]
]
| null | [
[
-43.834415435791016,
-5.250428199768066,
2.940941095352173
],
[
-5.250428199768066,
-41.76005935668945,
-1.2019569873809814
],
[
2.940941095352173,
-1.2019569873809814,
-43.8079719543457
]
]
| true | null | null | -172.912643 | null | 1.418542 | 3.826834 | {"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 | 2024-08-16T14:58:16 | 1111907504062860877966135324080204310025745784218904566340906889627753465594369386398478809815600479663956853390799478528796613781593620122095557336189861 | PO_1111907504062860877966135 | {"materials-project-id": "mp-126", "temperature": 2100, "hash": "3209829938723567883682128104627992266261517231725559418493446534811280053849958700494199933065908049152503028080749114784326135460689675105070357751722211", "id": "MD_3209829938723567883682128"} | MD_3209829938723567883682128 | null | [
"Pt_iter3_0_mp-126_elastic_B222_dist03_0_2100_0"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 12236425835942629745371821367778315643643876715652861779179648476633870917205041346927636206464370433045577556607305784477718350585101005422269644680940233 | CO_1223642583594262974537182 | 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
]
]
| [
[
0.09309499710798264,
0.04321900010108948,
0.052960000932216644
],
[
0.06207700073719025,
7.252501964569092,
3.9979209899902344
],
[
0.04192100092768669,
4.068519115447998,
0.056203000247478485
],
[
0.12118399888277054,
3.9770469665527344,
4.054840087890625
],
[
4.070262908935547,
7.309113025665283,
0.04895799979567528
],
[
4.049190998077393,
7.320480823516846,
3.991525888442993
],
[
4.059658050537109,
4.0685200691223145,
0.017470000311732292
],
[
3.9995810985565186,
4.0370588302612305,
3.9968249797821045
],
[
0.12705400586128235,
2.0825610160827637,
2.0150890350341797
],
[
0.09195099771022797,
2.011888027191162,
6.069362163543701
],
[
0.046741001307964325,
5.969757080078125,
2.056546926498413
],
[
0.021609999239444733,
6.01289701461792,
6.0292768478393555
],
[
4.029058933258057,
2.0866498947143555,
2.0685360431671143
],
[
4.00740909576416,
2.0690009593963623,
6.052418231964111
],
[
4.056560039520264,
6.025179862976074,
2.0845839977264404
],
[
4.0335259437561035,
5.970091819763184,
5.9843621253967285
],
[
2.049549102783203,
7.2942328453063965,
2.0492000579833984
],
[
2.044797897338867,
7.291650772094727,
5.967372894287109
],
[
2.061350107192993,
4.039927005767822,
2.073561906814575
],
[
2.0691730976104736,
3.974560022354126,
6.015538215637207
],
[
5.995450019836426,
7.3143839836120605,
2.0023210048675537
],
[
6.020702838897705,
7.322082042694092,
5.9601969718933105
],
[
6.035942077636719,
4.055156230926514,
2.0705530643463135
],
[
6.028778076171875,
4.012065887451172,
5.980360984802246
],
[
2.0127129554748535,
2.0490291118621826,
0.06123900040984154
],
[
2.0440070629119873,
2.0041379928588867,
4.047954082489014
],
[
2.0682520866394043,
6.0348639488220215,
0.035176001489162445
],
[
2.0157880783081055,
6.041759014129639,
4.049081802368164
],
[
5.984500885009766,
2.0434041023254395,
0.04931600019335747
],
[
5.982953071594238,
2.0517520904541016,
4.040003776550293
],
[
5.956716060638428,
6.055943965911865,
0.09347199648618698
],
[
5.981321811676025,
6.033547878265381,
4.017847061157227
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2183886028816671406822859137116202831288924792620291241270136311534228202947117992122802585923753633550313773320809724122842898901641159643919759475322462 | 1 | VASP | DFT-PBE | null | [
[
98.97676849365234,
40.32175064086914,
32.4077262878418
],
[
113.37245178222656,
21.808744430541992,
-4.667518615722656
],
[
119.90470123291016,
4.998020648956299,
13.154571533203125
],
[
98.88134765625,
6.252010822296143,
1.679219126701355
],
[
-2.9557924270629883,
28.572162628173828,
27.728822708129883
],
[
-1.4657824039459229,
10.969152450561523,
1.662293553352356
],
[
0.26418137550354004,
-0.9608818292617798,
12.5162353515625
],
[
1.2131294012069702,
-0.3633197844028473,
0.03888576105237007
],
[
109.46943664550781,
16.034835815429688,
-3.5970704555511475
],
[
116.9360580444336,
18.252084732055664,
-2.435579776763916
],
[
52.37622833251953,
27.848806381225586,
2.498272657394409
],
[
57.13664627075195,
4.042633533477783,
-34.93233108520508
],
[
0.4384525418281555,
0.4175723195075989,
-0.10533171147108078
],
[
-0.23873932659626007,
0.02968006022274494,
-11.462503433227539
],
[
-1.3696925640106201,
-10.992768287658691,
-1.1385879516601562
],
[
-0.6271688342094421,
-26.055219650268555,
-29.649553298950195
],
[
-0.17326390743255615,
9.544795989990234,
-0.23185963928699493
],
[
0.6306250691413879,
31.897741317749023,
-30.081403732299805
],
[
-0.4430006146430969,
-0.3514229655265808,
-0.06472116708755493
],
[
-1.260578989982605,
1.3194541931152344,
-10.105347633361816
],
[
-50.600711822509766,
-26.109663009643555,
1.2099790573120117
],
[
-55.87754821777344,
-10.07751178741455,
-35.77658462524414
],
[
-109.64395141601562,
-16.858598709106445,
4.854384422302246
],
[
-118.24918365478516,
-14.68546199798584,
-17.949674606323242
],
[
1.402744174003601,
-1.2151093482971191,
12.056526184082031
],
[
-0.9473354816436768,
0.5060821771621704,
-0.7396861910820007
],
[
0.5167260766029358,
-31.68418312072754,
31.823293685913086
],
[
1.7981526851654053,
-11.746306419372559,
-1.900803565979004
],
[
-111.1762924194336,
-3.0543413162231445,
18.49983024597168
],
[
-121.12970733642578,
-9.514451026916504,
3.0021119117736816
],
[
-104.97613525390625,
-41.717628479003906,
26.29145622253418
],
[
-92.18342590332031,
-17.429096221923828,
-4.585018634796143
]
]
| null | [
[
1344.1781005859375,
175.40512084960938,
7.360061168670654
],
[
175.40512084960938,
588.5175170898438,
8.093683242797852
],
[
7.360062122344971,
8.093684196472168,
524.3133544921875
]
]
| true | null | null | 191.61969 | null | 58.271732 | 121.539884 | {"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 | 2024-08-16T15:25:48 | 3113454123971031019348507374019388265829022204902726887123713095084198224576438158727665239251281514349835407237876668996678707939118845218533271544049542 | PO_3113454123971031019348507 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter0_T2100_0_mp-126_elastic_B222_dist03_6_0"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 10709090396389946401191413373976477388218482669267935915581145849750170812411063819415692385654541404266032134259786253319500323940532459015235169649140079 | CO_1070909039638994640119141 | 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
]
]
| [
[
0.034995999187231064,
0.04004500061273575,
0.061726998537778854
],
[
0.07608000189065933,
0.06251999735832214,
4.099966049194336
],
[
0.0670659989118576,
4.064606189727783,
0.1064630001783371
],
[
0.03034600056707859,
3.959275960922241,
4.022690773010254
],
[
3.9875741004943848,
0.08170399814844131,
0.07758600264787674
],
[
4.000340938568115,
0.007943999953567982,
4.0251359939575195
],
[
4.076438903808594,
3.989531993865967,
0.02327200025320053
],
[
4.071903228759766,
4.011058807373047,
4.038877010345459
],
[
0.08839000016450882,
1.9923019409179688,
2.0606958866119385
],
[
0.08512400090694427,
1.9953809976577759,
5.990774154663086
],
[
0.07466399669647217,
6.001918792724609,
2.1087660789489746
],
[
0.051068998873233795,
6.061768054962158,
6.021487236022949
],
[
4.031953811645508,
2.0098791122436523,
2.0507140159606934
],
[
4.01820707321167,
1.9944610595703125,
5.971418857574463
],
[
4.007040977478027,
6.05617618560791,
2.0494940280914307
],
[
3.98602294921875,
5.979773044586182,
6.027361869812012
],
[
2.0799739360809326,
0.11222700029611588,
2.037091016769409
],
[
1.9852819442749023,
0.01537299994379282,
5.968451023101807
],
[
2.057626962661743,
4.099156856536865,
2.0660340785980225
],
[
2.067265033721924,
4.025102138519287,
6.015732765197754
],
[
6.000884056091309,
0.08315200358629227,
2.096018075942993
],
[
5.986265182495117,
0.04826299846172333,
5.985672950744629
],
[
6.037597179412842,
4.021096229553223,
2.0136349201202393
],
[
5.9896979331970215,
4.033895015716553,
5.981781005859375
],
[
2.0217950344085693,
1.9879570007324219,
0.029412999749183655
],
[
1.9856070280075073,
2.0571858882904053,
3.990657091140747
],
[
1.9924019575119019,
5.964448928833008,
0.03322400152683258
],
[
2.004102945327759,
6.031914234161377,
3.9923219680786133
],
[
6.02902889251709,
1.9663310050964355,
0.022832000628113747
],
[
6.022487163543701,
2.0212790966033936,
3.9974329471588135
],
[
6.019718170166016,
6.014194965362549,
0.018566999584436417
],
[
6.038957118988037,
5.978366851806641,
4.0102338790893555
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5560851832245588173897015188172880908794630790918241633625703043078415730864986917804642117223887497305314664982916679877247105641332748737319187114943218 | 1 | VASP | DFT-PBE | null | [
[
6.372959136962891,
-5.836009979248047,
0.06287816166877747
],
[
6.847668170928955,
-5.150265693664551,
-1.8388845920562744
],
[
8.844200134277344,
-1.7022998332977295,
-2.7682840824127197
],
[
10.411593437194824,
1.880078911781311,
0.30496451258659363
],
[
-0.14030052721500397,
-0.2167803943157196,
-0.3173992931842804
],
[
-0.44800302386283875,
0.2252195030450821,
0.051523759961128235
],
[
-0.7354130744934082,
-0.0374525785446167,
0.34297361969947815
],
[
-0.9952743053436279,
0.12346138060092926,
-0.4641925096511841
],
[
9.220183372497559,
1.0267280340194702,
-1.7008233070373535
],
[
8.429218292236328,
1.2049647569656372,
0.6503458023071289
],
[
6.056929111480713,
4.803847789764404,
-2.5977580547332764
],
[
6.076218605041504,
3.5288963317871094,
-0.7550066709518433
],
[
-0.45229580998420715,
0.646993100643158,
-0.16724899411201477
],
[
-0.5300254225730896,
0.04882967099547386,
0.15062260627746582
],
[
-0.10206624120473862,
-0.3719601631164551,
-0.15408216416835785
],
[
-0.27439382672309875,
0.12329944968223572,
-0.09565214812755585
],
[
0.09905283153057098,
-0.5332515239715576,
0.06060254946351051
],
[
0.9999923706054688,
-0.009075529873371124,
0.3344942331314087
],
[
0.7410036325454712,
-0.7719912528991699,
-0.2710621953010559
],
[
-0.1015017107129097,
-0.15511052310466766,
-0.037941090762615204
],
[
-6.175511360168457,
-5.264477729797363,
-0.2755453288555145
],
[
-6.93657112121582,
-4.430621147155762,
1.5575624704360962
],
[
-10.32977294921875,
-0.24256445467472076,
0.6564244627952576
],
[
-7.41336727142334,
-0.09115324169397354,
1.9259247779846191
],
[
0.4829878807067871,
0.6923908591270447,
0.051336709409952164
],
[
1.4129937887191772,
0.0037728699389845133,
0.3807252049446106
],
[
0.8392824530601501,
0.269959419965744,
0.04615930840373039
],
[
0.7109599709510803,
-0.187242791056633,
0.5514614582061768
],
[
-8.829610824584961,
2.416280508041382,
0.46078741550445557
],
[
-10.77287483215332,
-1.1119320392608643,
0.7128241062164307
],
[
-6.219951629638672,
4.6580610275268555,
1.7250200510025024
],
[
-7.088019847869873,
4.45961332321167,
1.4171416759490967
]
]
| null | [
[
77.23501586914062,
-0.3250040113925934,
-8.727352142333984
],
[
-0.3250040113925934,
98.19525146484375,
0.4043700098991394
],
[
-8.727352142333984,
0.4043700098991394,
109.61474609375
]
]
| true | null | null | -165.243591 | null | 4.79733 | 10.853541 | {"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 | 2024-08-16T14:14:05 | 10517728630211674987923018143611295046730594875984565751497904476934639800869549392134708242007010109713878962134470641219536861813383133750717620683165095 | PO_1051772863021167498792301 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter0_T2100_0_mp-126_elastic_B222_dist03_2_24"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 10197387769656012777666543298165741058062276003772662984781131221091044394387862268371824328600150199292707857047185617166108184701102837534484531373033252 | CO_1019738776965601277766654 | 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,
6.796413898468018,
0
],
[
0,
0,
3.8371620178222656
]
]
| [
[
1.707000970840454,
2.5167388916015625,
0.12007799744606018
],
[
1.7661230564117432,
0.8586660027503967,
2.011836051940918
],
[
1.7157069444656372,
5.994913101196289,
0.135794997215271
],
[
1.6560009717941284,
4.300526142120361,
2.0114099979400635
],
[
5.089250087738037,
2.5818350315093994,
0.10869000107049942
],
[
5.059264183044434,
0.8814749717712402,
2.0727078914642334
],
[
5.106357097625732,
5.879611968994141,
0.19332300126552582
],
[
5.120581150054932,
4.23782205581665,
2.0686490535736084
],
[
6.752773761749268,
5.96931791305542,
2.1486730575561523
],
[
6.764090061187744,
0.8533170223236084,
0.18148599565029144
],
[
6.788782119750977,
2.489037036895752,
2.1111369132995605
],
[
0.06840500235557556,
4.230645179748535,
0.21481099724769592
],
[
3.3226239681243896,
5.948329925537109,
2.055936098098755
],
[
3.4828219413757324,
0.8173230290412903,
0.10146000236272812
],
[
3.3882501125335693,
2.593456983566284,
1.9298659563064575
],
[
3.3796730041503906,
4.218296051025391,
0.07545100152492523
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11670288139043616269363113727378666270239756759931359694393295828609823636994019703532673024297151654919969712715303202913116950573888615683520469605629312 | 1 | VASP | DFT-PBE | null | [
[
0.31004685163497925,
-0.7194505333900452,
-1.291996955871582
],
[
-2.7535581588745117,
0.5194929838180542,
1.2370837926864624
],
[
-1.085140347480774,
-0.4200330972671509,
-0.2143821269273758
],
[
0.2734823226928711,
-2.619230270385742,
1.9316816329956055
],
[
1.0793633460998535,
0.031114080920815468,
0.5047268867492676
],
[
-0.10236188769340515,
-1.8844112157821655,
-0.5474982857704163
],
[
-0.20976229012012482,
0.493642657995224,
-0.2438078373670578
],
[
-0.5630639791488647,
0.4165831506252289,
0.03346595913171768
],
[
1.3588643074035645,
1.253230333328247,
-1.0155702829360962
],
[
-0.01859891042113304,
-0.5265706777572632,
0.10006336867809296
],
[
1.5488028526306152,
1.6804929971694946,
-0.9408779144287109
],
[
-1.7906361818313599,
0.2803345322608948,
-1.748937726020813
],
[
4.90653657913208,
-1.6100226640701294,
-0.3588423728942871
],
[
-1.8020684719085693,
1.2985353469848633,
0.004647139925509691
],
[
-0.2051537185907364,
-0.06810341030359268,
2.6807265281677246
],
[
-0.9466871619224548,
1.8743584156036377,
-0.13062264025211334
]
]
| null | [
[
262.9712219238281,
-0.17636099457740784,
0.7205290198326111
],
[
-0.17636099457740784,
261.6611633300781,
-0.4916140139102936
],
[
0.7205290198326111,
-0.4916140139102936,
207.4700927734375
]
]
| true | null | null | -60.280792 | null | 2.081065 | 5.176393 | {"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 | 2024-08-16T15:21:40 | 6937419639807651902959985775671760113538141181562588292938298354729100575825451222337169589728108502158744405147477380473840954115743070904447274348280167 | PO_6937419639807651902959985 | {"temperature": 525, "hash": "12101497656975173098875184047855931446224718436092089661545130442223057798317910340368506192847432000730306899114793466510119978060564034489577350941692128", "id": "MD_1210149765697517309887518"} | MD_1210149765697517309887518 | null | [
"Pt_iter2_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_elastic_B222_dist03_5_525_7"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 12790997232389184640452069261068852548152525760324266389159443897263547345829246465750360185575376373907580978874483112658232678291927714283697866225916801 | CO_1279099723238918464045206 | 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
]
]
| [
[
1.4429830312728882,
0.8023170232772827,
1.186195969581604
],
[
1.4492210149765015,
0.7937949895858765,
5.95137882232666
],
[
2.7532849311828613,
3.1348888874053955,
1.1941250562667847
],
[
2.758857011795044,
3.1318631172180176,
5.954310894012451
],
[
2.7622339725494385,
-1.5375900268554688,
1.188073992729187
],
[
2.7652359008789062,
-1.5289969444274902,
5.948102951049805
],
[
4.07923698425293,
0.8010159730911255,
1.1906269788742065
],
[
4.070184230804443,
0.793503999710083,
5.954373836517334
],
[
1.43687105178833,
-0.7995359897613525,
3.56960391998291
],
[
1.4383000135421753,
-0.812142014503479,
8.332834243774414
],
[
2.7585248947143555,
1.53097403049469,
3.574039936065674
],
[
2.765265941619873,
1.5383340120315552,
8.331064224243164
],
[
2.7633020877838135,
-3.131160020828247,
3.5664141178131104
],
[
2.7640089988708496,
-3.128840923309326,
8.331494331359863
],
[
4.082625865936279,
-0.801239013671875,
3.5691099166870117
],
[
4.072754859924316,
-0.7871869802474976,
8.338647842407227
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7426001932201025599767699419671173637675764222535752097331158277386270233501204340456231775041192359606707601553013861913765177851884539689090281793356539 | 1 | VASP | DFT-PBE | null | [
[
74.06507873535156,
0.22742946445941925,
-0.3274168372154236
],
[
72.95974731445312,
0.7568767070770264,
0.08627309650182724
],
[
1.0341565608978271,
-70.33320617675781,
0.12390880286693573
],
[
0.01328463014215231,
-68.51634979248047,
-0.059713590890169144
],
[
-0.114043690264225,
68.84252166748047,
-0.013376849703490734
],
[
-0.6871769428253174,
66.41810607910156,
-0.3214704990386963
],
[
-74.97725677490234,
1.4634506702423096,
-0.004671410191804171
],
[
-72.27863311767578,
1.5596038103103638,
0.09503111988306046
],
[
74.35699462890625,
-1.298933982849121,
-0.024808570742607117
],
[
75.17539978027344,
-0.17008642852306366,
0.14213399589061737
],
[
0.25252389907836914,
-68.88681030273438,
0.33280321955680847
],
[
-2.919593572616577,
-68.3575439453125,
-0.3021417260169983
],
[
-0.4959641695022583,
70.54877471923828,
0.1394847333431244
],
[
0.41316476464271545,
69.7110595703125,
-0.21295952796936035
],
[
-74.02586364746094,
-0.5785903930664062,
-0.030298970639705658
],
[
-72.77140045166016,
-1.3865234851837158,
0.3771956264972687
]
]
| null | [
[
952.691162109375,
-1.1022059917449951,
-0.883620023727417
],
[
-1.1022059917449951,
649.5488891601562,
-1.2373980283737183
],
[
-0.883620023727417,
-1.2373980283737183,
137.6394500732422
]
]
| true | null | null | 129.814941 | null | 71.398059 | 75.175727 | {"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 | 2024-08-16T15:01:32 | 3591964162194822257826569475232012104169455893695611606391923650699685341427570098443502867796362716214319273977320334682968938301597839657803275711140135 | PO_3591964162194822257826569 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | null | [
"Pt_iter1_2_5COO2H3XeXwKrq0BOxP3lzWgNkUY_elastic_B222_dist03_3_7"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 3724475988407329318127732884442526279971236621517102938825097077864130524228442388399584919694113199654841246722853405471735447135693562935149729068425899 | CO_3724475988407329318127732 | 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 | [
[
7.1042070388793945,
0,
0
],
[
-1.9552860260009766,
6.517621040344238,
0
],
[
0,
0,
5.454154014587402
]
]
| [
[
0.868183970451355,
5.147830009460449,
1.6761770248413086
],
[
0.8382899761199951,
5.29249382019043,
4.424342155456543
],
[
0.6758900284767151,
2.692333936691284,
0.3720879852771759
],
[
0.6089609861373901,
2.5657849311828613,
3.135313034057617
],
[
5.3818359375,
1.9782880544662476,
1.6546119451522827
],
[
5.369513034820557,
2.140191078186035,
4.438237190246582
],
[
3.1521871089935303,
3.652801036834717,
1.734879970550537
],
[
2.959728956222534,
3.568743944168091,
4.422183990478516
],
[
3.0219340324401855,
1.1484099626541138,
0.20505300164222717
],
[
2.9931581020355225,
1.095255970954895,
2.977992057800293
],
[
3.251518964767456,
5.975088119506836,
0.40926501154899597
],
[
3.242568016052246,
6.115900993347168,
2.99891996383667
],
[
5.560513973236084,
4.353641986846924,
0.4471279978752136
],
[
5.573859214782715,
4.470420837402344,
3.1348159313201904
],
[
0.3799020051956177,
0.26308301091194153,
4.440380096435547
],
[
0.5721250176429749,
0.37716901302337646,
1.7076940536499023
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12960694240158334900231613856712341444360597453815422303014399829316270315888967876929472711604356859953721581677241429573720477653429489723725302799884068 | 1 | VASP | DFT-PBE | null | [
[
-0.12748287618160248,
0.04720611870288849,
0.26610708236694336
],
[
-0.23816607892513275,
-0.7757624387741089,
-0.21548861265182495
],
[
0.4795382618904114,
0.5367316007614136,
0.06282869726419449
],
[
0.7122502326965332,
1.777099609375,
-0.41898903250694275
],
[
-0.21682901680469513,
-0.07461786270141602,
0.6738430261611938
],
[
-0.7597612738609314,
-1.2814412117004395,
-0.4041167199611664
],
[
-0.17553947865962982,
-0.9953948259353638,
-0.03888598829507828
],
[
0.3762107491493225,
0.33465251326560974,
-0.0828406810760498
],
[
-0.2837008535861969,
0.1873011440038681,
0.929980993270874
],
[
-0.342523992061615,
0.6683782935142517,
-0.20975008606910706
],
[
0.06114945933222771,
0.4157370328903198,
-1.4507890939712524
],
[
0.17201532423496246,
-0.425041526556015,
1.3928803205490112
],
[
-0.07273133099079132,
1.1046104431152344,
-0.5609394907951355
],
[
-0.2260725051164627,
-0.13924890756607056,
-0.3445977568626404
],
[
0.5029009580612183,
-0.024160979315638542,
0.7106066942214966
],
[
0.13860110938549042,
-1.3560603857040405,
-0.30988189578056335
]
]
| null | [
[
-4.630949020385742,
-1.7812190055847168,
-0.3110310137271881
],
[
-1.7812190055847168,
1.1550819873809814,
-0.06163199990987778
],
[
-0.3110310137271881,
-0.06163199990987778,
8.16227912902832
]
]
| true | null | null | -96.373146 | null | 1.018095 | 1.95983 | {"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 | 2024-08-16T15:03:07 | 5141637907484365486729302473147537880720887331407112957868345915489246499809807735497101662504030917782672247192043621458994683294737089322807982991960995 | PO_5141637907484365486729302 | {"temperature": 525, "hash": "12101497656975173098875184047855931446224718436092089661545130442223057798317910340368506192847432000730306899114793466510119978060564034489577350941692128", "id": "MD_1210149765697517309887518"} | MD_1210149765697517309887518 | null | [
"Pt_iter3_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_elastic_B222_dist03_7_525_8"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 8999674015960409719089430324030440031101550708145614075873722958506935799066228171290936789870257065519236182637636719581361031140924145279269025679444364 | CO_8999674015960409719089430 | 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
],
[
0,
0,
4.428501129150391
]
]
| [
[
1.5850189924240112,
1.5767489671707153,
1.8058509826660156
],
[
1.5872080326080322,
1.6149109601974487,
4.029382228851318
],
[
1.5277179479599,
4.692133903503418,
1.8325010538101196
],
[
1.6036059856414795,
4.752740859985352,
4.037383079528809
],
[
4.750596046447754,
1.5336179733276367,
1.745574951171875
],
[
4.705050945281982,
1.5728429555892944,
3.9766509532928467
],
[
4.725959777832031,
4.741944789886475,
1.8629150390625
],
[
4.793822765350342,
4.766462802886963,
4.06243896484375
],
[
0.009223000146448612,
0.02592400088906288,
0.7648379802703857
],
[
6.290948867797852,
0.03247499838471413,
2.999329090118408
],
[
6.323972225189209,
3.1932170391082764,
0.6809880137443542
],
[
0.017704999074339867,
3.1619439125061035,
2.910521984100342
],
[
3.176820993423462,
6.305735111236572,
0.7672430276870728
],
[
3.1734089851379395,
6.301112174987793,
2.934298038482666
],
[
3.202626943588257,
3.1216230392456055,
0.6720679998397827
],
[
3.13775897026062,
3.2179999351501465,
2.876599073410034
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 83396695785965380892963661135922496917402939630021464486384329564775272727572779688202732537395514039866547581675665959790565800350752678564977992698559 | 1 | VASP | DFT-PBE | null | [
[
0.08116783201694489,
-0.16843582689762115,
1.0985273122787476
],
[
0.6677349209785461,
-0.9997645616531372,
-0.6745622754096985
],
[
0.895910382270813,
2.2357585430145264,
-1.2611892223358154
],
[
-0.17385375499725342,
1.079927682876587,
1.1755026578903198
],
[
0.08260741829872131,
2.15864896774292,
3.0057637691497803
],
[
0.5003125667572021,
1.5085299015045166,
-0.6279385685920715
],
[
1.1198135614395142,
-0.4280836582183838,
-1.8564927577972412
],
[
-1.1279478073120117,
-0.4180252254009247,
0.8243632912635803
],
[
1.1390587091445923,
-1.3914930820465088,
0.3091306686401367
],
[
1.7050273418426514,
-0.49333319067955017,
-2.7377359867095947
],
[
-0.8577088117599487,
-1.6094304323196411,
1.3973133563995361
],
[
-1.634766936302185,
-1.2509374618530273,
-0.7257900834083557
],
[
-1.5735365152359009,
-0.2943509519100189,
-4.480533599853516
],
[
-1.4410020112991333,
0.39830899238586426,
3.164869785308838
],
[
-0.20493580400943756,
1.1421444416046143,
-0.03141570836305618
],
[
0.8224037885665894,
-1.4693727493286133,
1.4203736782073975
]
]
| null | [
[
198.22264099121094,
-0.28067898750305176,
-0.06313099712133408
],
[
-0.28067898750305176,
197.88107299804688,
0.5499690175056458
],
[
-0.06313099712133408,
0.5499690175056458,
452.9764404296875
]
]
| true | null | null | -47.197102 | null | 2.31784 | 4.757924 | {"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 | 2024-08-16T15:12:08 | 10308079458558957983025013039850045275257730065750076226876320121352070082266350398739526336026581627874986511865937770598825987541745302904185006480548307 | PO_1030807945855895798302501 | {"temperature": 525, "hash": "12101497656975173098875184047855931446224718436092089661545130442223057798317910340368506192847432000730306899114793466510119978060564034489577350941692128", "id": "MD_1210149765697517309887518"} | MD_1210149765697517309887518 | null | [
"Pt_iter3_3_C9BvrCuSR5pUZ9Ec1SBqSvCjV04O_elastic_B222_dist03_5_525_7"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 10729345578509336553182293186080767462025431655064152984771596983675412920344923592389914755755931108538383761070834568505798606320332380605553386603857816 | CO_1072934557850933655318229 | 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
]
]
| [
[
0.822767972946167,
0.03963800147175789,
2.024653911590576
],
[
6.003398895263672,
6.778925895690918,
0.11574500054121017
],
[
5.9394330978393555,
5.088764190673828,
2.076356887817383
],
[
0.8065900206565857,
1.788972020149231,
0.13141299784183502
],
[
2.567296028137207,
1.640637993812561,
2.0254769325256348
],
[
4.249701976776123,
5.1846089363098145,
0.1251550018787384
],
[
4.243531227111816,
3.395308017730713,
2.065985918045044
],
[
2.580828905105591,
3.3916139602661133,
0.16930900514125824
],
[
2.422008991241455,
0.0122060002759099,
0.12468399852514267
],
[
0.9066429734230042,
3.3242759704589844,
2.0583040714263916
],
[
0.8273220062255859,
5.063901901245117,
0.16186200082302094
],
[
2.604590892791748,
5.1733927726745605,
2.0391299724578857
],
[
4.298748016357422,
1.5958210229873657,
0.08780699968338013
],
[
5.996912002563477,
1.7229230403900146,
2.033154010772705
],
[
5.8847808837890625,
3.3834431171417236,
0.1316480040550232
],
[
4.282220840454102,
0.04774099960923195,
2.0826120376586914
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3471896488142944554313038982729258843994336888834947773780104481365648531167054376749234675365759292106619116052234147417722798535226510904226546679854333 | 1 | VASP | DFT-PBE | null | [
[
-0.06279689073562622,
-2.4661664962768555,
0.4404941499233246
],
[
0.8245449066162109,
0.6269121766090393,
1.1350371837615967
],
[
1.3294897079467773,
-0.8022501468658447,
-1.3118650913238525
],
[
1.3011337518692017,
-2.2098965644836426,
-0.10709639638662338
],
[
0.5249556303024292,
1.7382816076278687,
0.13282093405723572
],
[
-0.8749445080757141,
-1.339941143989563,
1.312976360321045
],
[
-0.9045736789703369,
-0.6240931749343872,
-0.8449481725692749
],
[
1.7388249635696411,
0.33629652857780457,
-0.8360346555709839
],
[
2.592869281768799,
0.31238287687301636,
0.07275789231061935
],
[
-0.05361679941415787,
5.366490364074707,
0.0625847578048706
],
[
0.6527244448661804,
-1.8391079902648926,
-0.39473509788513184
],
[
-2.675170660018921,
-2.0143141746520996,
0.3130965232849121
],
[
-2.464644193649292,
2.5264127254486084,
2.3124122619628906
],
[
-2.7113330364227295,
-0.019160449504852295,
-0.4869323670864105
],
[
0.07089774310588837,
2.114778757095337,
0.8049067258834839
],
[
0.7114749550819397,
-1.706678867340088,
-2.605320692062378
]
]
| null | [
[
264.0464172363281,
-0.6849009990692139,
0.595317006111145
],
[
-0.6849009990692139,
263.6539611816406,
0.5124449729919434
],
[
0.595317006111145,
0.5124449729919434,
212.41612243652344
]
]
| true | null | null | -59.711681 | null | 2.602785 | 5.367123 | {"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 | 2024-08-16T15:13:53 | 6047156714276578268898622539790169554048080745487729400380897413364903436703133633696152733700808452393971022325341221480948326712825707654209256595202954 | PO_6047156714276578268898622 | {"temperature": 525, "hash": "12101497656975173098875184047855931446224718436092089661545130442223057798317910340368506192847432000730306899114793466510119978060564034489577350941692128", "id": "MD_1210149765697517309887518"} | MD_1210149765697517309887518 | null | [
"Pt_iter3_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_elastic_B222_dist03_5_525_0"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 12240854495770779831634066679181009540473702121827151590915207438703838902364095958128465799802281115368801765235660510251405778062398577959220294993405151 | CO_1224085449577077983163406 | 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 | [
[
5.523521900177002,
0,
0
],
[
-2.761760950088501,
4.783510208129883,
0
],
[
0,
0,
9.541947364807129
]
]
| [
[
2.9572019577026367,
2.249824047088623,
6.24153995513916
],
[
1.7398569583892822,
1.1240630149841309,
1.467771053314209
],
[
0.43075400590896606,
0.2945359945297241,
7.007328987121582
],
[
2.562490940093994,
3.834925889968872,
1.9108320474624634
],
[
0.8747190237045288,
4.615824222564697,
6.084794998168945
],
[
4.108890056610107,
2.2010409832000732,
1.9247440099716187
],
[
-0.22496500611305237,
1.0180410146713257,
3.5585830211639404
],
[
-1.7072069644927979,
4.245160102844238,
4.874608993530273
],
[
-0.04746700078248978,
1.3834149837493896,
0.03672200068831444
],
[
0.32958799600601196,
4.06448221206665,
0.5436189770698547
],
[
2.4196090698242188,
3.640657901763916,
8.714956283569336
],
[
0.6337270140647888,
3.5356791019439697,
3.6044700145721436
],
[
-0.4995169937610626,
2.9019598960876465,
7.549407005310059
],
[
2.492482900619507,
1.2800099849700928,
4.156987190246582
],
[
3.052609920501709,
1.2607749700546265,
8.765193939208984
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3972744081274424504144873183786592494333877178968079817516896807092813247681028419003737405263794636116524466396983052629219871283392360217134456011065652 | 1 | VASP | DFT-PBE | null | [
[
-1.3752243518829346,
2.15266489982605,
2.794663190841675
],
[
1.8429539203643799,
0.3866688013076782,
4.018311023712158
],
[
1.691683053970337,
3.6806716918945312,
0.9421005249023438
],
[
-2.810755968093872,
2.910982608795166,
-0.9872929453849792
],
[
-0.15757068991661072,
-1.7379025220870972,
-0.345170795917511
],
[
1.7832695245742798,
-0.8838642835617065,
-0.5525367856025696
],
[
0.14424830675125122,
0.2518920600414276,
1.839859962463379
],
[
1.1089411973953247,
-4.143907070159912,
-0.9377241134643555
],
[
-1.1891965866088867,
-0.1947256624698639,
-3.0454821586608887
],
[
-0.4924553334712982,
-3.6734821796417236,
1.3043962717056274
],
[
-0.7056595683097839,
-1.0930458307266235,
1.6922608613967896
],
[
-0.29381394386291504,
-0.22870254516601562,
0.25777649879455566
],
[
0.7077043056488037,
0.804711103439331,
0.22287426888942719
],
[
0.6424894332885742,
1.2063864469528198,
-4.276924133300781
],
[
-0.8967574834823608,
0.5616523623466492,
-2.9269766807556152
]
]
| null | [
[
28.167688369750977,
-10.085694313049316,
5.480209827423096
],
[
-10.085694313049316,
36.445491790771484,
-8.01041030883789
],
[
5.480209827423096,
-8.01041030883789,
35.741397857666016
]
]
| true | null | null | -80.981712 | null | 3.008989 | 4.490016 | {"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 | 2024-08-16T15:13:57 | 11472401718122322891036881246969178282678133651534561951189463331574620563990207495404555660569087313537752518595502190379029309251770832272909720422208569 | PO_1147240171812232289103688 | {"temperature": 2100, "hash": "7739915350941659843248639333245034062553678119419037812618590010142873298007621264278931474080904665183623776712785564838396272461145262389936574553808757", "id": "MD_7739915350941659843248639"} | MD_7739915350941659843248639 | null | [
"Pt_iter2_2_5COO2H3XeXwKrq0BOxP3lzWgNkUY_vacancies_Vac_0_2100_7"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 2392976485146754362894553413481709008298242828504415252907285092622768173292513657157846864619313968547576854196872877701227042446918545153388276769931142 | CO_2392976485146754362894553 | 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
]
]
| [
[
2.016369104385376,
1.9711300134658813,
0.09230300039052963
],
[
7.878965854644775,
2.0584630966186523,
2.0931060314178467
],
[
2.1787209510803223,
0.1833920031785965,
2.064410924911499
],
[
3.9336419105529785,
0.047947000712156296,
0.027187999337911606
],
[
5.763454914093018,
1.9400750398635864,
7.780869007110596
],
[
3.964268922805786,
2.1375129222869873,
2.0849950313568115
],
[
5.971869945526123,
0.08529400080442429,
1.9902249574661255
],
[
7.719758987426758,
3.5105950832366943,
0.11743500083684921
],
[
2.4885120391845703,
6.001594066619873,
7.9180521965026855
],
[
0.22786399722099304,
6.252634048461914,
2.1422650814056396
],
[
1.7911239862442017,
4.022884845733643,
1.8325769901275635
],
[
4.022671222686768,
3.9496169090270996,
0.16772699356079102
],
[
5.714518070220947,
6.048583030700684,
7.819630146026611
],
[
4.0140700340271,
6.017466068267822,
2.1646859645843506
],
[
6.130484104156494,
4.083402156829834,
2.008107900619507
],
[
0.11230099946260452,
0.3140760064125061,
4.04056978225708
],
[
2.0368969440460205,
2.172883987426758,
4.109418869018555
],
[
7.720439910888672,
1.83045494556427,
6.00446081161499
],
[
1.9583070278167725,
0.0513480007648468,
5.982665061950684
],
[
3.9383230209350586,
0.06300599873065948,
4.017341136932373
],
[
5.893033981323242,
1.9971710443496704,
3.9560000896453857
],
[
3.8337159156799316,
2.1328399181365967,
6.025536060333252
],
[
5.7738938331604,
7.908088207244873,
5.893177032470703
],
[
7.815756797790527,
3.8685719966888428,
3.9612910747528076
],
[
2.139096975326538,
5.8156561851501465,
3.8460710048675537
],
[
7.825830936431885,
6.244643211364746,
5.300602912902832
],
[
1.781896948814392,
4.078689098358154,
5.939777851104736
],
[
4.023573875427246,
3.9779551029205322,
3.9992589950561523
],
[
5.8837127685546875,
6.062347888946533,
3.8193089962005615
],
[
3.9735589027404785,
5.806746006011963,
5.805422782897949
],
[
6.024689197540283,
4.0784831047058105,
6.058966159820557
],
[
7.803798198699951,
0.3478569984436035,
0.16064800322055817
],
[
0.20486900210380554,
5.818593978881836,
7.495907783508301
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1545346375588536840011376875469393470503294540234117744184298657912396856177847361722666279068981813404570647951630539865466601062065308799800277089512003 | 1 | VASP | DFT-PBE | null | [
[
0.19691844284534454,
0.6135022044181824,
-0.6602981686592102
],
[
0.8817817568778992,
-1.4792035818099976,
1.40117609500885
],
[
-1.3502695560455322,
-0.43161848187446594,
0.06077656149864197
],
[
0.777436375617981,
2.0604875087738037,
0.04461336135864258
],
[
-1.3967514038085938,
-0.10941869020462036,
1.2409108877182007
],
[
0.42789751291275024,
-0.2695564031600952,
-0.21814048290252686
],
[
-0.6443485617637634,
-0.16974568367004395,
0.027520999312400818
],
[
1.2913868427276611,
0.32644540071487427,
-1.6596598625183105
],
[
0.6434772610664368,
-0.8369573950767517,
0.7327361702919006
],
[
-0.9653172492980957,
-0.2692625820636749,
0.08421357721090317
],
[
0.7331038117408752,
0.3388592600822449,
0.657920241355896
],
[
0.10523290932178497,
-0.24828332662582397,
-0.4060104787349701
],
[
-1.0127997398376465,
0.03430812060832977,
1.477587342262268
],
[
0.08347555994987488,
-0.516894519329071,
-2.1518843173980713
],
[
-1.9058313369750977,
0.8819164037704468,
-0.17400267720222473
],
[
0.4065417945384979,
1.0799754858016968,
-2.9750523567199707
],
[
-0.22675065696239471,
-0.29563426971435547,
-0.7732852697372437
],
[
1.063536524772644,
2.0861427783966064,
-0.6286094188690186
],
[
0.3182199001312256,
-0.4795229732990265,
0.264823317527771
],
[
-0.32008451223373413,
0.8500551581382751,
0.15803003311157227
],
[
-0.8346086144447327,
0.36458122730255127,
0.7808418273925781
],
[
0.32243531942367554,
-0.19270196557044983,
-0.6761583089828491
],
[
0.16587617993354797,
-0.09018795192241669,
0.2129773646593094
],
[
0.8148072957992554,
0.9877534508705139,
0.8743456602096558
],
[
-1.0857805013656616,
0.504235565662384,
1.2346346378326416
],
[
0.8568241000175476,
-2.1934359073638916,
-1.9579195976257324
],
[
-0.022653529420495033,
-0.30690932273864746,
0.9373612999916077
],
[
0.5564208626747131,
-0.944343090057373,
-0.4567479193210602
],
[
-0.055878568440675735,
-0.6836975812911987,
0.4385814666748047
],
[
-0.2289343923330307,
1.0178344249725342,
0.144642636179924
],
[
-0.1788112372159958,
-0.28711727261543274,
-0.9897886514663696
],
[
0.9822407960891724,
-1.3411407470703125,
-0.010925260372459888
],
[
-0.39883145689964294,
-0.00045729000703431666,
2.9645533561706543
]
]
| null | [
[
68.97318267822266,
2.3146779537200928,
8.255789756774902
],
[
2.3146779537200928,
65.58334350585938,
-3.103149890899658
],
[
8.255789756774902,
-3.103149890899658,
72.17082214355469
]
]
| true | null | null | -191.746979 | null | 1.46291 | 3.191012 | {"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 | 2024-08-16T14:28:03 | 8088371571285605614874072987380023124444800935034476225890080658145017355328920583409758550526943494207417423359916016921114222426947139534534181393671823 | PO_8088371571285605614874072 | {"materials-project-id": "mp-126", "temperature": 525, "hash": "2096345489737508205541934178699042780547549270287393905333189394454713825888337501047188840763678879320402290436674410652384974635343169476430503158409500", "id": "MD_2096345489737508205541934"} | MD_2096345489737508205541934 | null | [
"Pt_iter2_0_mp-126_interstitials_FCC2_db110_525_1"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 8161481312253760170801105757680154346261088299921448668438611813122718583105403025327282873599583674937780967779939642073450728154686989367018529150357027 | CO_8161481312253760170801105 | 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
]
]
| [
[
1.3131990432739258,
3.2388648986816406,
1.4398829936981201
],
[
1.4468649625778198,
2.1235499382019043,
4.962594985961914
],
[
1.8487850427627563,
-1.0158940553665161,
3.6756889820098877
],
[
1.874783992767334,
6.242699146270752,
0.015192000195384026
],
[
4.952888011932373,
2.8356740474700928,
1.5347980260849
],
[
4.857140064239502,
1.9955999851226807,
4.972898960113525
],
[
4.542276859283447,
-0.3137730062007904,
3.766170024871826
],
[
4.551218032836914,
4.589852809906006,
5.8345561027526855
],
[
0.22763200104236603,
-0.12871100008487701,
5.531671047210693
],
[
0.044690001755952835,
1.0269039869308472,
2.8069519996643066
],
[
6.242212772369385,
5.390748977661133,
1.5283329486846924
],
[
6.150156021118164,
3.9412291049957275,
3.768620014190674
],
[
3.05035400390625,
0.11868099868297577,
5.919890880584717
],
[
2.801147937774658,
1.0668179988861084,
2.3567070960998535
],
[
3.5075390338897705,
4.95684289932251,
1.5556780099868774
],
[
3.200551986694336,
3.439640998840332,
3.6550331115722656
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2990356892276573232182306591307970042544132648692066566006890632865160692242115901667825635311208340991243693276056104883229228940464777012429721192003175 | 1 | VASP | DFT-PBE | null | [
[
0.6022723317146301,
-0.5529087781906128,
1.1797760725021362
],
[
-0.15342919528484344,
-0.15210965275764465,
-0.35831761360168457
],
[
-0.41493654251098633,
1.1528950929641724,
-0.9158521294593811
],
[
-1.0648131370544434,
-0.4870544672012329,
0.4617547392845154
],
[
0.026145340874791145,
-1.0304365158081055,
-0.08618050068616867
],
[
-0.11236654222011566,
-0.2294163703918457,
1.3069400787353516
],
[
-0.9533678889274597,
-1.3168319463729858,
-0.4366343021392822
],
[
1.232912302017212,
-0.004088339861482382,
-0.23914028704166412
],
[
-1.0408411026000977,
-0.359761506319046,
0.9594460129737854
],
[
1.7580901384353638,
1.4318232536315918,
-0.6814956665039062
],
[
-0.3249528408050537,
0.7022789120674133,
-0.4312306344509125
],
[
0.050230249762535095,
-0.40509480237960815,
-0.10666123032569885
],
[
0.25561824440956116,
1.862801194190979,
-0.3809256851673126
],
[
-0.07356361299753189,
0.3516489267349243,
-0.210795596241951
],
[
-0.5848749876022339,
-0.09568540751934052,
0.35232675075531006
],
[
0.7978600859642029,
-0.8679366111755371,
-0.4130527675151825
]
]
| null | [
[
18.105730056762695,
0.22686700522899628,
-3.1972908973693848
],
[
0.22686700522899628,
22.536518096923828,
-5.85866117477417
],
[
-3.1972908973693848,
-5.85866117477417,
16.642423629760742
]
]
| true | null | null | -93.171249 | null | 1.209817 | 2.36758 | {"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 | 2024-08-16T14:46:21 | 1291205869193620065667501982739726736105628513461450923873542992547264740473799797185605314968887899452601356982705113307996795071824452174254326736745297 | PO_1291205869193620065667501 | {"temperature": 525, "hash": "12101497656975173098875184047855931446224718436092089661545130442223057798317910340368506192847432000730306899114793466510119978060564034489577350941692128", "id": "MD_1210149765697517309887518"} | MD_1210149765697517309887518 | null | [
"Pt_iter3_3_C9BvrCuSR5pUZ9Ec1SBqSvCjV04O_elastic_B222_dist03_9_525_5"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 8156077624634967534099034010124272323196074217197488495201127776652953482143304205729708544220516585087529291039341448206983824611293832040665691770066974 | CO_8156077624634967534099034 | 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
]
]
| [
[
1.5141390562057495,
7.1640801429748535,
2.3476619720458984
],
[
2.6659469604492188,
5.525562763214111,
1.1193180084228516
],
[
6.767723083496094,
5.320376873016357,
4.612401008605957
],
[
5.4667229652404785,
6.485705852508545,
1.7411890029907227
],
[
3.0424039363861084,
3.1744959354400635,
3.2192270755767822
],
[
1.7590450048446655,
6.797723770141602,
7.016963005065918
],
[
4.828784942626953,
4.008615970611572,
5.0872907638549805
],
[
0.8915519714355469,
1.7135030031204224,
3.6457600593566895
],
[
7.624248027801514,
5.296390056610107,
1.5278270244598389
],
[
1.5332119464874268,
1.0866600275039673,
6.2255859375
],
[
1.3670070171356201,
4.967804908752441,
3.2618980407714844
],
[
4.964846134185791,
1.3098690509796143,
2.756371021270752
],
[
3.7347118854522705,
1.9243110418319702,
5.316965103149414
],
[
5.023646831512451,
3.9808499813079834,
2.3630130290985107
],
[
3.697108030319214,
5.370429039001465,
6.884822845458984
],
[
2.4697329998016357,
1.2253780364990234,
1.4072200059890747
],
[
2.8699629306793213,
7.814774990081787,
4.365458965301514
],
[
0.9636269807815552,
3.213771104812622,
0.01319000031799078
],
[
1.8265939950942993,
4.181923866271973,
5.855467796325684
],
[
6.5619730949401855,
1.1239620447158813,
4.869888782501221
],
[
7.539032936096191,
3.153062105178833,
5.744825839996338
],
[
3.400965929031372,
3.117263078689575,
0.01645199954509735
],
[
5.912430763244629,
3.003129005432129,
0.0789330005645752
],
[
7.286755084991455,
0.07511000335216522,
7.341269016265869
],
[
7.229442119598389,
2.903017997741699,
2.187429904937744
],
[
0.3053700029850006,
7.26826286315918,
4.706992149353027
],
[
4.179951190948486,
6.096419811248779,
3.6868629455566406
],
[
7.202558994293213,
0.26876598596572876,
2.2020010948181152
],
[
4.517594814300537,
0.5323190093040466,
0.0032399999909102917
],
[
6.414975166320801,
5.528051853179932,
7.199925899505615
],
[
5.094408988952637,
7.259688854217529,
5.8210129737854
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 910451303260821420328013260428831785941249011454137499182753181446269694294640989386435393116346520768166960513182851892519850664990732931813860912953395 | 1 | VASP | DFT-PBE | null | [
[
-1.564387321472168,
3.055281639099121,
-0.5477957129478455
],
[
1.6814496517181396,
-2.658708095550537,
0.1621631234884262
],
[
2.0415031909942627,
0.5140364170074463,
-2.0034689903259277
],
[
-1.1513651609420776,
1.3729987144470215,
-3.4253957271575928
],
[
-3.542935848236084,
-1.9590612649917603,
0.5197025537490845
],
[
-2.1773717403411865,
-0.9937748312950134,
0.6987501382827759
],
[
-0.0353582389652729,
0.11614473164081573,
0.5665733218193054
],
[
1.565436601638794,
0.8048362135887146,
0.43123483657836914
],
[
0.5532826781272888,
0.4877012372016907,
-1.5283020734786987
],
[
-0.9017517566680908,
3.6910760402679443,
1.4534580707550049
],
[
-0.8916038274765015,
-2.795844554901123,
4.166946887969971
],
[
-1.425536870956421,
-0.6544387340545654,
-0.24075491726398468
],
[
1.4016324281692505,
-1.3166322708129883,
2.7184953689575195
],
[
2.2496039867401123,
1.6519246101379395,
-2.077860116958618
],
[
3.888676881790161,
1.1447285413742065,
-0.8390846848487854
],
[
-0.28537678718566895,
1.2574384212493896,
0.06422507762908936
],
[
-1.5039736032485962,
2.0287506580352783,
0.967494010925293
],
[
-2.869306802749634,
-0.6112528443336487,
2.321840763092041
],
[
0.3991565406322479,
0.25418820977211,
-2.678112030029297
],
[
-2.4417614936828613,
0.24121332168579102,
-0.6492398381233215
],
[
-1.1734470129013062,
0.703927755355835,
0.6335092782974243
],
[
1.937528133392334,
-0.8942589163780212,
-0.34413132071495056
],
[
0.5646885633468628,
-0.41850146651268005,
-2.2728917598724365
],
[
-0.25907447934150696,
0.5182141065597534,
0.8559485673904419
],
[
1.8993204832077026,
-0.9553715586662292,
0.4056430757045746
],
[
0.6659915447235107,
-1.4776239395141602,
0.6191647052764893
],
[
0.61048424243927,
-3.542628765106201,
0.19440260529518127
],
[
0.23109747469425201,
0.11852344870567322,
-1.311424732208252
],
[
0.640821635723114,
0.5268839597702026,
0.5333594679832458
],
[
0.2830467224121094,
-0.6355187892913818,
0.9282854199409485
],
[
-0.39072346687316895,
0.42574867606163025,
-0.3228241205215454
]
]
| null | [
[
89.30489349365234,
5.3051958084106445,
-9.27160930633545
],
[
5.3051958084106445,
89.0230484008789,
-7.183693885803223
],
[
-9.27160930633545,
-7.183693885803223,
53.53649139404297
]
]
| true | null | null | -169.520721 | null | 2.499467 | 5.096582 | {"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 | 2024-08-16T14:25:03 | 3811819904038105052068084479949518015819482357470188851786454248300287635206979438822765441105662783359817008007280325099706721905355079758886157307145391 | PO_3811819904038105052068084 | {"materials-project-id": "mp-126", "temperature": 2100, "hash": "3209829938723567883682128104627992266261517231725559418493446534811280053849958700494199933065908049152503028080749114784326135460689675105070357751722211", "id": "MD_3209829938723567883682128"} | MD_3209829938723567883682128 | null | [
"Pt_iter2_0_mp-126_vacancies_Vac_0_2100_0"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 6381376923803382574373277464240337442138955914932388628555372077259426887086658960740520105851517743334663398517389171328740288586340286467654215273826512 | CO_6381376923803382574373277 | 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
]
]
| [
[
1.5118769407272339,
2.516442060470581,
2.670654058456421
],
[
2.226983070373535,
2.534740924835205,
5.003779888153076
],
[
4.398804187774658,
3.2382590770721436,
0.8862199783325195
],
[
3.049746036529541,
5.12640905380249,
2.9231059551239014
],
[
6.1809210777282715,
4.450713157653809,
4.969656944274902
],
[
5.864551067352295,
4.906078815460205,
2.097321033477783
],
[
6.64536714553833,
2.1291749477386475,
3.790102005004883
],
[
6.79891300201416,
2.257235050201416,
0.8184340000152588
],
[
0.9289910197257996,
0.003470000112429261,
0.5055710077285767
],
[
5.898307800292969,
0.3687880039215088,
2.1777539253234863
],
[
1.619202971458435,
4.485774993896484,
1.1643480062484741
],
[
8.211736679077148,
4.837147235870361,
3.906049966812134
],
[
3.354943037033081,
0.5170109868049622,
1.0695760250091553
],
[
2.843424081802368,
0.06854400038719177,
3.8091180324554443
],
[
4.1630778312683105,
2.3384320735931396,
3.320801019668579
],
[
5.176663875579834,
0.5824390053749084,
4.7407917976379395
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3527567703813756729364053947187771544824196766937817188835318374880594033941352188558380430278538193236442038225923605777669512909030969236812724145334630 | 1 | VASP | DFT-PBE | null | [
[
4.23722505569458,
-1.5683528184890747,
-3.7938637733459473
],
[
-0.06993229687213898,
-0.9675007462501526,
2.8765931129455566
],
[
-2.3781189918518066,
-0.9261828660964966,
-0.20438368618488312
],
[
8.951669692993164,
0.9307247996330261,
-1.292784571647644
],
[
-3.870537281036377,
1.2553505897521973,
1.205675482749939
],
[
1.6028207540512085,
-2.0547280311584473,
1.6676284074783325
],
[
0.11005757749080658,
2.470599889755249,
-0.010477339848876
],
[
0.8316652178764343,
1.7682068347930908,
0.7043737769126892
],
[
0.8011233806610107,
0.4267981946468353,
-1.3486638069152832
],
[
-0.940662145614624,
-1.9456018209457397,
-1.0256906747817993
],
[
-3.135531425476074,
-0.961984395980835,
-3.990989923477173
],
[
-2.9334607124328613,
-0.33971643447875977,
2.269137144088745
],
[
-0.6339789032936096,
2.5074050426483154,
-0.007903710007667542
],
[
-1.0064646005630493,
0.5673650503158569,
0.8246459364891052
],
[
-1.1226571798324585,
2.5099287033081055,
-1.4235035181045532
],
[
-0.44320255517959595,
-3.6721248626708984,
3.550309896469116
]
]
| null | [
[
62.1712646484375,
16.512603759765625,
-10.925605773925781
],
[
16.512603759765625,
38.28742599487305,
-7.2598981857299805
],
[
-10.925605773925781,
-7.2598981857299805,
47.29853057861328
]
]
| true | null | null | -86.595047 | null | 3.600794 | 9.092301 | {"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 | 2024-08-16T15:41:24 | 5298301895679821846378068654691546519585646051989878515170896639384049437487069082122982936748567994069181148292822374118100723089490889901439818220544892 | PO_5298301895679821846378068 | {"temperature": 2100, "hash": "7739915350941659843248639333245034062553678119419037812618590010142873298007621264278931474080904665183623776712785564838396272461145262389936574553808757", "id": "MD_7739915350941659843248639"} | MD_7739915350941659843248639 | null | [
"Pt_iter2_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_elastic_B222_dist03_6_2100_4"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 5897053920544503336390824287020901120366765986887778934078806225490904363043698527435069524894341473647422351312848104010890437589150006896817338019770128 | CO_5897053920544503336390824 | 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
]
]
| [
[
0.1455419957637787,
0.22702200710773468,
0.14026199281215668
],
[
0.05906800180673599,
0.29697901010513306,
4.052420139312744
],
[
0.15153199434280396,
4.014153957366943,
7.341578006744385
],
[
0.052521999925374985,
3.979641914367676,
4.058990955352783
],
[
3.9905331134796143,
0.229203000664711,
0.11100400239229202
],
[
3.9949591159820557,
0.2673560082912445,
4.0059027671813965
],
[
4.018272876739502,
4.030165195465088,
7.353378772735596
],
[
4.024298191070557,
4.04939079284668,
3.987445116043091
],
[
0.09778500348329544,
2.0635859966278076,
2.0825870037078857
],
[
0.09887100011110306,
2.0888469219207764,
5.954451084136963
],
[
0.040796998888254166,
5.799116134643555,
2.013843059539795
],
[
0.12244699895381927,
5.865859031677246,
5.914606094360352
],
[
4.064698219299316,
2.0016770362854004,
2.078610897064209
],
[
4.019806861877441,
2.0143890380859375,
5.968174934387207
],
[
4.032355785369873,
5.806701183319092,
1.9599529504776
],
[
3.9870450496673584,
5.815745830535889,
5.990734100341797
],
[
1.9879070520401,
0.2803730070590973,
2.0054728984832764
],
[
2.000188112258911,
0.11086399853229523,
6.098898887634277
],
[
2.0769100189208984,
4.0688347816467285,
2.0106699466705322
],
[
2.044774055480957,
4.037735939025879,
5.981749057769775
],
[
6.041879177093506,
0.2270980030298233,
2.0497350692749023
],
[
5.91276216506958,
0.1196030005812645,
6.024007797241211
],
[
6.017796993255615,
4.0605549812316895,
2.0296790599823
],
[
5.923108100891113,
3.999298095703125,
5.96398401260376
],
[
2.0331180095672607,
2.0414340496063232,
7.301179885864258
],
[
1.998466968536377,
2.008892059326172,
4.057137966156006
],
[
2.028218984603882,
5.879980087280273,
7.252780914306641
],
[
2.0400779247283936,
5.824138164520264,
4.052605152130127
],
[
5.982471942901611,
2.076864004135132,
7.370253086090088
],
[
5.974573135375977,
2.0119071006774902,
4.021586894989014
],
[
5.9681549072265625,
5.8815388679504395,
7.266960144042969
],
[
5.922097206115723,
5.802509784698486,
3.9915030002593994
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11854685468059136963101921012134018830029665347520120305378952724543683732378363430604792807551417553855777015694544681253350256630031081670758026232854316 | 1 | VASP | DFT-PBE | null | [
[
19.508995056152344,
43.49382400512695,
25.088863372802734
],
[
11.783364295959473,
44.14434814453125,
6.880109786987305
],
[
18.133455276489258,
-2.5636062622070312,
18.61223602294922
],
[
11.92133903503418,
-2.688711166381836,
-1.3922200202941895
],
[
-2.2749812602996826,
40.72281265258789,
18.893001556396484
],
[
-0.44915157556533813,
45.56507110595703,
3.9132347106933594
],
[
-1.1390626430511475,
-5.669243335723877,
10.491342544555664
],
[
-1.0418477058410645,
-2.2434868812561035,
-0.2558937966823578
],
[
11.535611152648926,
5.13049840927124,
-0.017116470262408257
],
[
19.692157745361328,
0.7940589189529419,
-21.369552612304688
],
[
11.490694999694824,
-44.62751770019531,
-4.281467437744141
],
[
22.249109268188477,
-42.32516098022461,
-28.776966094970703
],
[
-1.1245442628860474,
2.2076995372772217,
0.06174704059958458
],
[
-0.4564990699291229,
4.7397260665893555,
-10.259028434753418
],
[
0.0770583376288414,
-46.50309753417969,
-6.303817272186279
],
[
-0.5760595798492432,
-39.1748046875,
-15.270425796508789
],
[
0.34917503595352173,
43.90601348876953,
4.191248893737793
],
[
1.5431549549102783,
24.059988021850586,
11.426092147827148
],
[
0.18343235552310944,
-2.1131792068481445,
1.5819612741470337
],
[
2.3889522552490234,
-5.242644309997559,
-11.758759498596191
],
[
-7.876023769378662,
42.27198791503906,
6.40598201751709
],
[
-19.40462303161621,
32.46576690673828,
5.034439563751221
],
[
-13.765327453613281,
-7.776087284088135,
1.3612418174743652
],
[
-19.860605239868164,
-3.1347546577453613,
-18.516586303710938
],
[
2.0759265422821045,
4.19682502746582,
10.446409225463867
],
[
1.6756079196929932,
2.0287156105041504,
-0.9909840822219849
],
[
1.3063246011734009,
-22.644968032836914,
-12.16230583190918
],
[
1.8624470233917236,
-44.244178771972656,
-4.1129279136657715
],
[
-22.28337860107422,
2.005103826522827,
21.01152992248535
],
[
-14.093423843383789,
6.220673561096191,
-0.8076812624931335
],
[
-20.769929885864258,
-30.032318115234375,
-2.4957759380340576
],
[
-12.661161422729492,
-42.9658203125,
-6.6276631355285645
]
]
| null | [
[
469.5668640136719,
2.919032096862793,
-13.894548416137695
],
[
2.919032096862793,
973.3554077148438,
124.5811767578125
],
[
-13.894548416137695,
124.5811767578125,
506.65155029296875
]
]
| true | null | null | -4.24407 | null | 28.563037 | 55.808206 | {"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 | 2024-08-16T14:55:24 | 11776165866826778639899231460755731610567738615058965040450969638172971046800095747298682936258768869693402411207220272775793014236033473900826663030672782 | PO_1177616586682677863989923 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter0_T525_0_mp-126_elastic_B222_dist03_8_13"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 10294904600483102812025317807513882264996675440346004271590453020408516234339274821596273527075376148824616533648804542492611258294469696429192793268530375 | CO_1029490460048310281202531 | 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
]
]
| [
[
0.6918359994888306,
1.6112439632415771,
0.9745799899101257
],
[
1.021785020828247,
0.562611997127533,
5.209764003753662
],
[
5.199618816375732,
3.357184886932373,
1.484866976737976
],
[
0.43970099091529846,
2.894196033477783,
3.3839828968048096
],
[
4.19793701171875,
5.591362953186035,
2.616615056991577
],
[
1.9946999549865723,
5.170589923858643,
4.039089202880859
],
[
2.376025915145874,
3.8968770503997803,
1.5705039501190186
],
[
3.9103798866271973,
3.2422358989715576,
4.020908832550049
],
[
2.1726160049438477,
2.8015940189361572,
6.081130027770996
],
[
2.71406888961792,
0.8741199970245361,
2.980010986328125
],
[
0.784138023853302,
5.045963764190674,
6.604823112487793
],
[
0.12763899564743042,
5.819386005401611,
1.8709570169448853
],
[
6.191236972808838,
2.887099027633667,
5.999898910522461
],
[
5.581904888153076,
0.8614339828491211,
3.42289400100708
],
[
4.158669948577881,
4.560986042022705,
6.328144073486328
],
[
6.069896221160889,
5.259879112243652,
4.498351097106934
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9047148430626169362491288893288125008541517408158587919967606056130233015937223378648346349006608809180204640645126906652389806779530254388327839491479501 | 1 | VASP | DFT-PBE | null | [
[
0.12368214130401611,
-0.314129501581192,
0.07862909883260727
],
[
-0.436463326215744,
0.8561242818832397,
0.47444814443588257
],
[
0.47356176376342773,
-0.0800224095582962,
0.3590129017829895
],
[
0.4113740026950836,
-0.015855129808187485,
-0.0007107999990694225
],
[
0.4255029559135437,
-0.020495619624853134,
-0.8152280449867249
],
[
-0.14801819622516632,
-0.018413539975881577,
-0.04935754835605621
],
[
-0.14060188829898834,
-0.2151941955089569,
-0.39803892374038696
],
[
0.27487912774086,
-1.256835699081421,
-0.38523659110069275
],
[
-0.14729617536067963,
-0.24174140393733978,
-0.30587589740753174
],
[
-0.42597687244415283,
0.8024590611457825,
0.2068001627922058
],
[
0.7696238160133362,
0.7312701344490051,
0.23739516735076904
],
[
-0.017020240426063538,
0.15655392408370972,
0.4448685646057129
],
[
0.06777402013540268,
-0.6024789214134216,
-0.4518284499645233
],
[
-0.42569321393966675,
0.7378053069114685,
-0.0905270203948021
],
[
-0.4166974723339081,
-0.4118756651878357,
0.6520051956176758
],
[
-0.3888598084449768,
-0.10687094926834106,
0.043417789041996
]
]
| null | [
[
-22.320571899414062,
0.908132016658783,
-0.44582098722457886
],
[
0.908132016658783,
-21.102371215820312,
2.1253769397735596
],
[
-0.44582098722457886,
2.1253769397735596,
-24.885692596435547
]
]
| true | null | null | -89.798302 | null | 0.695413 | 1.342982 | {"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 | 2024-08-16T15:00:59 | 7113704803477773830009093555888490547435262845434698372106677142778181593844928097045739176488729635937199213656998111536671840215627943376822437704016974 | PO_7113704803477773830009093 | {"temperature": 525, "hash": "12101497656975173098875184047855931446224718436092089661545130442223057798317910340368506192847432000730306899114793466510119978060564034489577350941692128", "id": "MD_1210149765697517309887518"} | MD_1210149765697517309887518 | null | [
"Pt_iter3_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_elastic_B222_dist03_4_525_3"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 8109732419633421682113827369355524161284424226513139297850855135372885198535879611704593600816987262186184374377155043755037405134457368731901202878216358 | CO_8109732419633421682113827 | 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
]
]
| [
[
0.0907839983701706,
0.041193000972270966,
0.07973700016736984
],
[
0.12167300283908844,
0.034175001084804535,
4.0899739265441895
],
[
0.10522899776697159,
4.169149875640869,
0.10846100002527237
],
[
0.07195500284433365,
4.079286098480225,
4.131516933441162
],
[
4.051228046417236,
0.02191999927163124,
0.00060299999313429
],
[
3.9292409420013428,
0.0765800029039383,
3.8815701007843018
],
[
3.9892818927764893,
4.119204998016357,
0.014681999571621418
],
[
4.0117058753967285,
3.8591549396514893,
3.961932897567749
],
[
0.02495799958705902,
2.0248730182647705,
1.882267951965332
],
[
10.286941528320312,
2.0023601055145264,
6.0578107833862305
],
[
0.024203000590205193,
6.112039089202881,
2.1582980155944824
],
[
0.147147998213768,
5.977564811706543,
6.023921012878418
],
[
4.115326881408691,
1.9978859424591064,
2.1523239612579346
],
[
3.9633660316467285,
2.1902740001678467,
5.988819122314453
],
[
4.020135879516602,
5.803168773651123,
2.060197114944458
],
[
4.053977012634277,
5.930002212524414,
6.135365009307861
],
[
2.0118119716644287,
0.006426000036299229,
2.0148990154266357
],
[
2.1004979610443115,
0.13232499361038208,
6.018124103546143
],
[
1.8732229471206665,
4.019063949584961,
1.9994089603424072
],
[
1.9881939888000488,
4.035348892211914,
6.082594871520996
],
[
5.935042858123779,
7.9175920486450195,
2.0706870555877686
],
[
6.0261921882629395,
0.054377999156713486,
5.8365020751953125
],
[
5.998997211456299,
4.119603157043457,
2.0426900386810303
],
[
6.094502925872803,
4.041322231292725,
5.8925580978393555
],
[
2.0488638877868652,
1.995205044746399,
0.10205800086259842
],
[
2.0619890689849854,
1.9612760543823242,
4.067567825317383
],
[
2.0896549224853516,
5.97285795211792,
0.22674700617790222
],
[
2.07555890083313,
6.1446027755737305,
3.9746739864349365
],
[
6.105401992797852,
1.9653749465942383,
7.933860778808594
],
[
6.068582057952881,
1.9633090496063232,
4.203662872314453
],
[
5.980166912078857,
5.925796985626221,
7.937880992889404
],
[
5.902912139892578,
6.02744722366333,
4.004892826080322
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9958331094145462774617364704905243914330532430134161848184639433622427760980788682215786941628470128118639865282157241647508449614079846368336799915286153 | 1 | VASP | DFT-PBE | null | [
[
0.17263470590114594,
-0.32468169927597046,
-0.41053035855293274
],
[
-0.37584415078163147,
0.4961634576320648,
0.16312113404273987
],
[
-0.8142512440681458,
-0.493417888879776,
-0.43898919224739075
],
[
0.42096787691116333,
-0.38951846957206726,
-0.3188040256500244
],
[
0.37613919377326965,
0.4297393560409546,
0.34264475107192993
],
[
1.100358247756958,
-0.7945934534072876,
1.4795234203338623
],
[
0.5730963945388794,
-2.464517593383789,
0.6508653163909912
],
[
-0.1968197226524353,
1.6522544622421265,
0.5696161985397339
],
[
0.12302020192146301,
0.10491114109754562,
0.7347440719604492
],
[
0.582016110420227,
0.18153692781925201,
-0.06668166816234589
],
[
-0.36755090951919556,
-0.4036480784416199,
-0.20217113196849823
],
[
0.18990899622440338,
0.6032626628875732,
0.2828798294067383
],
[
0.19664794206619263,
0.5010420083999634,
-2.1721715927124023
],
[
0.7829810976982117,
-1.0050990581512451,
1.0734350681304932
],
[
-0.08785933256149292,
1.382354974746704,
0.3181379735469818
],
[
-0.33420082926750183,
0.899811327457428,
-2.045762538909912
],
[
0.1371382772922516,
0.8184995651245117,
-0.29231372475624084
],
[
-0.3247625231742859,
-0.8767248392105103,
0.5578895211219788
],
[
0.774820864200592,
-0.8269067406654358,
1.5334638357162476
],
[
0.04005375877022743,
-0.03883266821503639,
-0.6159788966178894
],
[
0.11718475073575974,
0.13744127750396729,
-0.5713320970535278
],
[
-0.645833432674408,
-0.6711815595626831,
1.0801396369934082
],
[
0.42640990018844604,
-1.0182256698608398,
-0.28869113326072693
],
[
-0.2856030762195587,
-0.08554843813180923,
0.35305196046829224
],
[
0.28782418370246887,
0.4024318754673004,
-0.25817808508872986
],
[
-1.3795711994171143,
1.122881531715393,
-0.6379084587097168
],
[
-0.7657414674758911,
1.2756613492965698,
-1.5043468475341797
],
[
0.05673405900597572,
-1.6716989278793335,
1.0292304754257202
],
[
-1.0617976188659668,
0.1297553926706314,
0.10197509825229645
],
[
-0.07869154959917068,
0.5186712741851807,
-1.012316346168518
],
[
0.45719829201698303,
0.5661320686340332,
0.36674803495407104
],
[
-0.09703490138053894,
-0.15782183408737183,
0.19818845391273499
]
]
| null | [
[
-11.06383991241455,
-0.16839699447155,
1.1372989416122437
],
[
-0.16839699447155,
-23.679771423339844,
-1.4582539796829224
],
[
1.1372989416122437,
-1.4582539796829224,
-24.709808349609375
]
]
| true | null | null | -178.586472 | null | 1.191273 | 2.612645 | {"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 | 2024-08-16T14:28:16 | 8014690725690469498128287011292170836660826490763136673369861188718745278147456277291224260884534120278811476899703360698065718812422071855239060561310396 | PO_8014690725690469498128287 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter0_T2100_0_mp-126_elastic_B222_dist03_0_4"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 9961977203725556246625997458915913099658630836773661470852026462470197455145356959872378034045184000920791934112723227177463586786362465380354012249439389 | CO_9961977203725556246625997 | 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
]
]
| [
[
0.0636729970574379,
0.048259999603033066,
4.170159816741943
],
[
0.089028000831604,
4.119892120361328,
0.05588199943304062
],
[
0.11511600017547607,
4.081406116485596,
4.077075958251953
],
[
4.053285121917725,
0.1387690007686615,
0.014349999837577343
],
[
4.111277103424072,
0.1287190020084381,
4.012203216552734
],
[
4.092556953430176,
4.036348819732666,
0.1093280017375946
],
[
4.060902118682861,
4.055500030517578,
4.0752081871032715
],
[
0.054347001016139984,
2.018260955810547,
2.1487491130828857
],
[
0.11760199815034866,
2.1154050827026367,
6.110681056976318
],
[
0.18777400255203247,
6.070929050445557,
2.135128974914551
],
[
0.04880300164222717,
6.0997490882873535,
6.037638187408447
],
[
4.125085830688477,
2.087054967880249,
2.047879934310913
],
[
4.02986478805542,
2.0892739295959473,
6.066837787628174
],
[
4.1196088790893555,
6.081170082092285,
2.0634920597076416
],
[
4.097009181976318,
6.0215277671813965,
6.082258224487305
],
[
2.1189088821411133,
0.10492300242185593,
2.12973690032959
],
[
2.0792200565338135,
0.09145800024271011,
6.09944486618042
],
[
2.1521708965301514,
4.03713321685791,
2.059148073196411
],
[
2.0951850414276123,
4.0640668869018555,
6.068572998046875
],
[
6.141479015350342,
0.0746069997549057,
2.135420083999634
],
[
6.068360805511475,
0.11707700043916702,
6.043766975402832
],
[
6.0259599685668945,
4.050713062286377,
2.091391086578369
],
[
6.031527042388916,
4.025328159332275,
6.052296161651611
],
[
2.166680097579956,
2.12249493598938,
0.052762001752853394
],
[
2.093082904815674,
2.091362953186035,
4.11585807800293
],
[
2.077821969985962,
6.021964073181152,
0.10819999873638153
],
[
2.1238598823547363,
6.112792015075684,
4.063302040100098
],
[
6.136767864227295,
2.04455304145813,
0.08641000092029572
],
[
6.051905155181885,
2.1207199096679688,
3.9915859699249268
],
[
6.017707824707031,
6.086981773376465,
0.012626999989151955
],
[
6.0725908279418945,
6.009885787963867,
4.140631198883057
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9858525196693241956070099420659902731229853914370407455335518677414697769730663985282120856404915531656287930558985591478749297845558186829190984270958057 | 1 | VASP | DFT-PBE | null | [
[
0.5303951501846313,
0.6346228718757629,
-0.46415695548057556
],
[
-0.06373775005340576,
-0.11930862814188004,
0.5981919169425964
],
[
0.13572834432125092,
-0.10462366044521332,
-0.1580313891172409
],
[
0.365570068359375,
-0.5208503007888794,
0.7407088279724121
],
[
-0.0855843797326088,
-0.22176137566566467,
0.5988959670066833
],
[
0.27116599678993225,
0.40817129611968994,
-0.11800839751958847
],
[
-0.052652228623628616,
0.24824927747249603,
-0.04664440080523491
],
[
0.9261634349822998,
0.11403925716876984,
-0.8214041590690613
],
[
-0.17723576724529266,
-0.5540937185287476,
-0.04287227988243103
],
[
-0.6575219631195068,
0.024942299351096153,
-0.7265539169311523
],
[
0.6075267195701599,
-0.15995609760284424,
0.8526104688644409
],
[
-0.393015056848526,
-0.49278587102890015,
-0.12188047915697098
],
[
0.8548882007598877,
-0.24707840383052826,
-0.43045178055763245
],
[
0.05113837122917175,
0.16775187849998474,
-0.10584606230258942
],
[
-0.5996936559677124,
0.39080512523651123,
-0.2911863923072815
],
[
-0.44753965735435486,
0.2858937084674835,
-0.7423627376556396
],
[
-0.45774033665657043,
-0.15699982643127441,
0.04942066967487335
],
[
-0.7158852219581604,
0.11150062084197998,
0.20675411820411682
],
[
-0.22149688005447388,
0.5689520835876465,
-0.16685202717781067
],
[
-0.012619620189070702,
-0.42518851161003113,
-0.9737496972084045
],
[
0.0007402200135402381,
0.36282825469970703,
0.35272443294525146
],
[
0.7967761158943176,
0.6460301280021667,
-0.46003273129463196
],
[
0.30244526267051697,
-0.10369060188531876,
0.1600387692451477
],
[
-1.3055686950683594,
-0.6856823563575745,
0.8401138782501221
],
[
-0.37793830037117004,
-0.2298922836780548,
-0.46726781129837036
],
[
-0.21044984459877014,
0.7128048539161682,
-0.14265134930610657
],
[
0.14300668239593506,
-0.4374934434890747,
0.4261440932750702
],
[
0.21330997347831726,
-0.23424851894378662,
0.08729144185781479
],
[
0.11944539099931717,
-0.3804691731929779,
1.1718262434005737
],
[
0.6920774579048157,
0.16915994882583618,
0.9442229270935059
],
[
-0.2316555231809616,
0.22869974374771118,
-0.7492362856864929
]
]
| null | [
[
-9.18018627166748,
0.3693220019340515,
0.35431399941444397
],
[
0.3693220019340515,
-10.048807144165039,
-0.6067289710044861
],
[
0.35431399941444397,
-0.6067289710044861,
-9.333106994628906
]
]
| true | null | null | -187.058578 | null | 0.767048 | 1.697192 | {"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 | 2024-08-16T14:18:02 | 8906700245369947759898992651390059475694897861492960681176914979108238896841365796851311008961871732522842971117545559220458043802501080007709258277986341 | PO_8906700245369947759898992 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter0_T2100_0_mp-126_vacancies_Vac_0_42"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 12488699969592159314642393977189373595523311705191513567445269660973812333776807151558484607467255394323821610306896982729449046177178530455331502736363144 | CO_1248869996959215931464239 | 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
]
]
| [
[
0.14097699522972107,
0.08657599985599518,
0.1538729965686798
],
[
0.11737500131130219,
0.07426399737596512,
3.9986300468444824
],
[
0.11307399719953537,
4.052525043487549,
0.12371999770402908
],
[
0.0743269994854927,
4.045474052429199,
4.027874946594238
],
[
4.061608791351318,
0.13753899931907654,
0.06060900166630745
],
[
4.02564811706543,
0.02636300027370453,
4.029448986053467
],
[
3.987154006958008,
3.975490093231201,
0.08068700134754181
],
[
4.034433841705322,
4.043846130371094,
4.002766132354736
],
[
0.11637700349092484,
2.043689012527466,
2.070326089859009
],
[
0.08088599890470505,
2.002432107925415,
5.9278130531311035
],
[
0.10174299776554108,
6.009230136871338,
2.039803981781006
],
[
0.12594300508499146,
5.906469821929932,
5.91084623336792
],
[
4.037633895874023,
2.0504820346832275,
2.0639328956604004
],
[
4.0713300704956055,
2.064112901687622,
6.014984130859375
],
[
4.022820949554443,
6.011889934539795,
2.0309979915618896
],
[
4.062506198883057,
5.939391136169434,
5.96100378036499
],
[
2.0260989665985107,
0.03458800166845322,
1.998824954032898
],
[
2.0361740589141846,
0.12618499994277954,
5.96499490737915
],
[
2.0537569522857666,
4.022672176361084,
2.0219829082489014
],
[
2.064600944519043,
3.9898650646209717,
5.9608378410339355
],
[
5.916891098022461,
0.06317900121212006,
2.076106071472168
],
[
5.938399791717529,
0.14100700616836548,
5.906373977661133
],
[
6.018901824951172,
4.049465179443359,
2.011746883392334
],
[
5.9378437995910645,
3.979346990585327,
5.992374897003174
],
[
2.0791940689086914,
2.0730600357055664,
0.044411998242139816
],
[
2.014415979385376,
2.0167150497436523,
4.011498928070068
],
[
2.071629047393799,
5.986147880554199,
0.09411600232124329
],
[
2.031951904296875,
5.987115859985352,
4.061575889587402
],
[
5.984294891357422,
2.0179150104522705,
0.1342030018568039
],
[
5.983911037445068,
2.02864408493042,
3.9941771030426025
],
[
5.988799095153809,
5.979428768157959,
0.09834100306034088
],
[
6.0092267990112305,
5.933711051940918,
4.033837795257568
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7250330831875119050169689737437029808403134272250402080982650685258136376846028501102332227649874753768304995136836540496798376678096164281762413081942961 | 1 | VASP | DFT-PBE | null | [
[
26.77431297302246,
29.79779052734375,
20.9294376373291
],
[
21.861251831054688,
24.053802490234375,
-1.5910481214523315
],
[
21.592750549316406,
-3.399564504623413,
18.183162689208984
],
[
10.404085159301758,
-3.511241912841797,
-1.0518810749053955
],
[
-3.417961359024048,
19.315670013427734,
21.48714256286621
],
[
-1.219674825668335,
10.824731826782227,
-1.1411617994308472
],
[
-0.46819430589675903,
1.237351655960083,
11.328816413879395
],
[
-0.6919008493423462,
-0.9481772780418396,
-0.6610706448554993
],
[
9.224933624267578,
0.48129579424858093,
0.2747420370578766
],
[
21.2806453704834,
3.678323268890381,
-18.923227310180664
],
[
22.658035278320312,
-24.265796661376953,
2.393353223800659
],
[
26.55885124206543,
-22.856380462646484,
-24.37787437438965
],
[
-0.888684868812561,
0.34788575768470764,
0.6446281671524048
],
[
-1.6003655195236206,
0.7583279609680176,
-12.70434856414795
],
[
-2.1348578929901123,
-11.323841094970703,
0.05898097902536392
],
[
-3.0929665565490723,
-21.510005950927734,
-19.06378936767578
],
[
2.7323334217071533,
11.77615737915039,
3.298037052154541
],
[
2.206753969192505,
21.116178512573242,
-21.32990837097168
],
[
0.5635986924171448,
-0.34466204047203064,
1.0690727233886719
],
[
-0.15133850276470184,
0.44152143597602844,
-10.27335262298584
],
[
-21.604440689086914,
24.28011131286621,
1.4324452877044678
],
[
-21.5605525970459,
24.4381103515625,
-24.31140899658203
],
[
-10.731987953186035,
-1.8908872604370117,
2.251055955886841
],
[
-19.392047882080078,
-1.9897388219833374,
-19.97624969482422
],
[
-0.5626682639122009,
0.21072876453399658,
10.87038803100586
],
[
1.3171993494033813,
0.859687328338623,
-0.7004373669624329
],
[
3.0966007709503174,
-23.545503616333008,
19.109655380249023
],
[
2.103473424911499,
-10.586511611938477,
-2.2237634658813477
],
[
-18.227306365966797,
2.3983194828033447,
21.800622940063477
],
[
-10.245119094848633,
1.7307533025741577,
-1.2796428203582764
],
[
-31.737926483154297,
-29.73556900024414,
26.83006477355957
],
[
-24.647308349609375,
-21.8394832611084,
-2.3522520065307617
]
]
| null | [
[
565.9769287109375,
5.195807933807373,
-3.6557610034942627
],
[
5.195807933807373,
559.8225708007812,
-2.484602928161621
],
[
-3.6557610034942627,
-2.484602928161621,
564.0725708007812
]
]
| true | null | null | -67.565895 | null | 21.310984 | 51.101393 | {"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 | 2024-08-16T14:46:20 | 8902797145267656071796316247016771240822164236006042369468407125627976343964796108660868461558535128702009085531977252231537504990504434334566985544349273 | PO_8902797145267656071796316 | {"materials-project-id": "mp-126", "hash": "4781419027403650273184564830631849131404666002350945641383627440704994534087861747758631112278874969084008423789266771497863410181445939405674075365397472", "id": "MD_4781419027403650273184564"} | MD_4781419027403650273184564 | null | [
"Pt_iter0_T525_0_mp-126_elastic_B222_dist03_11_20"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 9089026636186637472676787569815787461889544818029019829052936759909310377786657697398702540504994902151522168897911561631611780467875276492371545563121412 | CO_9089026636186637472676787 | 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
]
]
| [
[
2.5061988830566406,
0.9258559942245483,
1.404270052909851
],
[
2.0329129695892334,
0.7868919968605042,
5.045016765594482
],
[
2.9090518951416016,
4.689906120300293,
1.2888749837875366
],
[
2.348306894302368,
4.597102165222168,
4.94368314743042
],
[
6.636767864227295,
5.4108500480651855,
1.9531539678573608
],
[
4.864523887634277,
0.05073000118136406,
4.4795942306518555
],
[
5.719461917877197,
2.883251905441284,
1.7068769931793213
],
[
6.047332763671875,
2.5682919025421143,
4.50848913192749
],
[
6.137808799743652,
0.6835179924964905,
0.22625400125980377
],
[
0.40313899517059326,
0.5510839819908142,
2.879487991333008
],
[
1.1587769985198975,
2.9096410274505615,
0.14041699469089508
],
[
1.3209140300750732,
3.3242709636688232,
2.9453439712524414
],
[
5.146463871002197,
4.7713799476623535,
6.060959815979004
],
[
4.557755947113037,
4.784285068511963,
3.392353057861328
],
[
3.915221929550171,
2.4078099727630615,
6.142792224884033
],
[
3.6190569400787354,
2.284403085708618,
3.493880033493042
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8638206659619642448463901776521012790177538213817418930208220638708734924226930337349928201604400092685095135535251793180940290183895099616718111707771708 | 1 | VASP | DFT-PBE | null | [
[
1.2916393280029297,
-0.2703650891780853,
0.6117161512374878
],
[
-0.5766910314559937,
0.4906246066093445,
-0.49504637718200684
],
[
0.29553061723709106,
-1.0402289628982544,
-0.5512827038764954
],
[
-0.12761732935905457,
0.4853241741657257,
-0.06351639330387115
],
[
-0.59442538022995,
0.28185752034187317,
-0.7701297998428345
],
[
-0.22386549413204193,
-0.08316882699728012,
-0.7230529189109802
],
[
-2.011925458908081,
-0.5507926344871521,
0.4369683861732483
],
[
0.2835993468761444,
0.1661425679922104,
0.23961761593818665
],
[
0.9655508399009705,
0.32599076628685,
0.33882996439933777
],
[
-0.46667468547821045,
0.862830638885498,
1.0713722705841064
],
[
0.3199911415576935,
0.3434888422489166,
0.23344865441322327
],
[
0.9253801703453064,
-0.06745132058858871,
-0.2049255073070526
],
[
0.593956470489502,
-0.4938870072364807,
0.7894566655158997
],
[
-0.23274390399456024,
0.034128978848457336,
-0.1695176362991333
],
[
-0.3207911252975464,
0.16062000393867493,
0.3403269648551941
],
[
-0.12091018259525299,
-0.6451172828674316,
-1.0843039751052856
]
]
| null | [
[
18.179031372070312,
6.8132548332214355,
-1.1940679550170898
],
[
6.8132548332214355,
12.143205642700195,
-0.8301540017127991
],
[
-1.1940679550170898,
-0.8301540017127991,
18.442522048950195
]
]
| true | null | null | -93.818031 | null | 0.971787 | 2.131234 | {"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 | 2024-08-16T15:32:58 | 4441965985187854180364550249582159005376155263199378868387935527378571502841577709923091730846635709832466948001395040130459549179913244348868539921464292 | PO_4441965985187854180364550 | {"temperature": 525, "hash": "12101497656975173098875184047855931446224718436092089661545130442223057798317910340368506192847432000730306899114793466510119978060564034489577350941692128", "id": "MD_1210149765697517309887518"} | MD_1210149765697517309887518 | null | [
"Pt_iter3_3_C9BvrCuSR5pUZ9Ec1SBqSvCjV04O_elastic_B222_dist03_6_525_8"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 1090548021930831688297313040783127954910231398218557598506430116978572611732608788423609104083469615301173869348777722707790017938783732725607525472104026 | CO_1090548021930831688297313 | 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
]
]
| [
[
4.013424873352051,
4.365478992462158,
4.873196125030518
],
[
1.4871939420700073,
2.7572669982910156,
3.5761289596557617
],
[
4.465854167938232,
4.13234806060791,
2.387866973876953
],
[
0.817575991153717,
2.0485920906066895,
1.1528240442276
],
[
3.22632098197937,
1.6264950037002563,
0.4930109977722168
],
[
1.480870008468628,
0.3556469976902008,
3.9369120597839355
],
[
3.8377530574798584,
1.5239570140838623,
2.974661111831665
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11040574796377364160821800904091389625629056405718978773311685012255764225148201806719270856369867961877485835470002957244339886945200078489125187522316850 | 1 | VASP | DFT-PBE | null | [
[
0.48716050386428833,
-3.4493093490600586,
-0.5932145118713379
],
[
0.3509400188922882,
1.8669500350952148,
-0.3758355379104614
],
[
0.5958782434463501,
-2.0724847316741943,
-0.8728716373443604
],
[
-0.3731636703014374,
0.4371374845504761,
-0.0902116596698761
],
[
-0.6711127758026123,
3.573101282119751,
1.7017769813537598
],
[
-0.25079426169395447,
-1.9196596145629883,
0.38143882155418396
],
[
-0.1388213187456131,
1.5641525983810425,
-0.1509939581155777
]
]
| null | [
[
6.5595550537109375,
-3.6175620555877686,
-1.133713960647583
],
[
-3.6175620555877686,
19.600624084472656,
2.3544559478759766
],
[
-1.133713960647583,
2.3544559478759766,
16.891761779785156
]
]
| true | null | null | -38.974979 | null | 2.277607 | 4.014161 | {"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 | 2024-08-16T14:54:33 | 6238633646171571646072548289307655114795634608567766767953437375159830646449514208172370234690170893325422362781346573030109589590812913591271092513561694 | PO_6238633646171571646072548 | {"temperature": 2100, "hash": "7739915350941659843248639333245034062553678119419037812618590010142873298007621264278931474080904665183623776712785564838396272461145262389936574553808757", "id": "MD_7739915350941659843248639"} | MD_7739915350941659843248639 | null | [
"Pt_iter3_4_diamond_vacancies_Vac_0_2100_3"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 36430022602974249739277307384007434421151041650211988110131117295068171609548746515408698246868588185392205629846627692955917692490365991191400841992736 | CO_3643002260297424973927730 | 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
]
]
| [
[
0.00021800000104121864,
0.02281700074672699,
1.3421779870986938
],
[
0.032565001398324966,
6.785233974456787,
4.090396881103516
],
[
6.769289970397949,
3.4434120655059814,
1.3800139427185059
],
[
6.798250198364258,
3.425251007080078,
4.104750156402588
],
[
3.4124081134796143,
6.787731170654297,
1.3505539894104004
],
[
3.428194999694824,
0.029395999386906624,
4.075300216674805
],
[
3.4127819538116455,
3.4165079593658447,
1.36325204372406
],
[
3.3636789321899414,
3.379976987838745,
4.104750156402588
],
[
1.6713650226593018,
1.6937140226364136,
7.083017826080322
],
[
1.676619052886963,
1.6307330131530762,
2.7315070629119873
],
[
1.6925510168075562,
5.088451862335205,
0.013403000310063362
],
[
1.731279969215393,
5.123064994812012,
2.7239480018615723
],
[
5.11948299407959,
1.6775480508804321,
7.067202091217041
],
[
5.121355056762695,
1.6906260251998901,
2.7258119583129883
],
[
5.128497123718262,
5.0863261222839355,
7.080595016479492
],
[
5.078230857849121,
5.155975818634033,
2.7594449520111084
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12803012738531142783795716880524578690935845317139934753557450367978938077366506606579489362455293531159414680984525478205878356746402225174344930863151062 | 1 | VASP | DFT-PBE | null | [
[
-0.057066891342401505,
-0.34723591804504395,
-0.6081904172897339
],
[
-0.13247649371623993,
-0.0803103968501091,
0.41877663135528564
],
[
0.2620304226875305,
-0.3539341688156128,
-0.49357080459594727
],
[
0.07345803827047348,
0.025828279554843903,
0.18778759241104126
],
[
-0.03592802956700325,
0.2412327527999878,
-0.8501201272010803
],
[
-0.05795561894774437,
0.0643131285905838,
0.5527170300483704
],
[
-0.06867802888154984,
-0.27938607335090637,
-0.5017498135566711
],
[
0.023689670488238335,
-0.1297723352909088,
0.09913568198680878
],
[
0.11207596212625504,
0.1707385927438736,
-0.19036932289600372
],
[
0.16778214275836945,
0.8462432622909546,
0.4649752080440521
],
[
-0.06392285227775574,
-0.033368829637765884,
-0.42731285095214844
],
[
-0.20576143264770508,
-0.1910308450460434,
0.7109838724136353
],
[
-0.09772331267595291,
0.13151924312114716,
-0.17946170270442963
],
[
-0.09984198957681656,
0.2947707772254944,
0.5643520355224609
],
[
-0.015848230570554733,
0.1254812479019165,
-0.23232753574848175
],
[
0.1960315853357315,
-0.4852656424045563,
0.4845346510410309
]
]
| null | [
[
-29.594253540039062,
-0.018308000639081,
-0.07874400168657303
],
[
-0.018308000639081,
-29.687946319580078,
-0.42823800444602966
],
[
-0.07874400168657303,
-0.42823800444602966,
-20.952802658081055
]
]
| true | null | null | -86.996017 | null | 0.532715 | 0.980041 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:27:42 | 1807618751968392363526648132857067468665635856290748882791802141745947266049587181910461081968965580255283043327691462981160263857794624069074456796443363 | PO_1807618751968392363526648 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | null | [
"Pt_iter1_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_elastic_B222_dist03_4_7"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 5952772328757314207452011827813490209493000488534513524892425853799450992923986146201727586103472987753615113828502336658513461590416291384037528318676929 | CO_5952772328757314207452011 | 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
]
]
| [
[
0.24094000458717346,
7.029998779296875,
7.842477798461914
],
[
0.09529700130224228,
6.891913890838623,
3.812501907348633
],
[
1.1384780406951904,
3.2724380493164062,
0.18856599926948547
],
[
1.3733309507369995,
3.271038055419922,
3.995758056640625
],
[
6.125101089477539,
1.4552619457244873,
7.9282379150390625
],
[
6.058362007141113,
1.3514230251312256,
3.9725470542907715
],
[
4.90022087097168,
5.038255214691162,
7.787603855133057
],
[
4.705965995788574,
5.048116207122803,
4.115015983581543
],
[
1.8679929971694946,
1.3025039434432983,
1.9439200162887573
],
[
1.8999459743499756,
0.9746670126914978,
5.737223148345947
],
[
0.7398350238800049,
5.194806098937988,
1.9980469942092896
],
[
0.668766975402832,
4.974985122680664,
5.929422855377197
],
[
5.4896240234375,
3.345776081085205,
1.9363000392913818
],
[
5.641168117523193,
3.2912991046905518,
6.088769912719727
],
[
4.235608100891113,
7.069283962249756,
1.9567530155181885
],
[
4.288517951965332,
7.060276031494141,
5.881267070770264
],
[
4.186244010925293,
0.3646889925003052,
1.844182014465332
],
[
4.351201057434082,
0.47252199053764343,
5.942742824554443
],
[
3.1009409427642822,
4.108020782470703,
2.0325610637664795
],
[
3.152945041656494,
3.950782060623169,
6.076111793518066
],
[
-0.524416983127594,
2.307347059249878,
2.104077100753784
],
[
-0.38384199142456055,
2.195939064025879,
5.973964214324951
],
[
-1.746062994003296,
6.09581184387207,
1.964993953704834
],
[
-1.6191890239715576,
6.145620822906494,
5.90028715133667
],
[
3.4706358909606934,
2.2672669887542725,
0.05057600140571594
],
[
3.7346649169921875,
2.345447063446045,
3.919326066970825
],
[
2.6044631004333496,
6.095909118652344,
7.814230918884277
],
[
2.467144012451172,
6.196382999420166,
4.029387950897217
],
[
-1.0219390392303467,
4.399610996246338,
0.19663800299167633
],
[
-0.9835330247879028,
4.193294048309326,
4.047450065612793
],
[
0.20287799835205078,
0.4404680132865906,
7.9309539794921875
],
[
0.05805400013923645,
0.39429599046707153,
3.9303300380706787
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3922430503936112837270974926094585708538689406331044704438048105114263778963786236830937337374065104205714724217289432026011888401738366243033333022909065 | 1 | VASP | DFT-PBE | null | [
[
-0.014004070311784744,
-0.5066803097724915,
0.16031919419765472
],
[
-0.4840703308582306,
0.4209679961204529,
-0.03280147165060043
],
[
1.6045438051223755,
-0.7282294631004333,
-0.9143359661102295
],
[
0.09746471792459488,
-0.5920484066009521,
-0.03919526934623718
],
[
-1.0529025793075562,
-0.21531668305397034,
0.49293947219848633
],
[
-0.9550352096557617,
0.6354391574859619,
-0.009132769890129566
],
[
-1.0997103452682495,
1.3636080026626587,
1.0869808197021484
],
[
1.6636673212051392,
-0.38765692710876465,
-0.6590740084648132
],
[
-0.7894484400749207,
0.2857518196105957,
0.9749988913536072
],
[
-0.12513883411884308,
1.8014562129974365,
0.47684818506240845
],
[
0.6067394018173218,
0.07266859710216522,
-0.08362320810556412
],
[
1.3800793886184692,
0.3323107361793518,
0.8056097626686096
],
[
-0.4594630300998688,
-0.14476391673088074,
0.5945786833763123
],
[
-0.5420347452163696,
-0.30809420347213745,
-1.1881014108657837
],
[
0.10980895906686783,
-0.3181551992893219,
-0.02853848971426487
],
[
1.2755171060562134,
-0.444569855928421,
0.6629484295845032
],
[
0.5801787376403809,
0.20201268792152405,
0.49627041816711426
],
[
-1.02881920337677,
1.1107423305511475,
0.3801816701889038
],
[
-0.688186764717102,
1.070643424987793,
-0.48215779662132263
],
[
-1.4151238203048706,
0.8439810276031494,
-0.733737587928772
],
[
0.7580086588859558,
-0.40230461955070496,
-0.17674343287944794
],
[
0.7204358577728271,
0.3295988142490387,
-0.08099935203790665
],
[
0.37719058990478516,
0.244730144739151,
0.7352994680404663
],
[
-0.13121269643306732,
-0.5568839311599731,
0.18286488950252533
],
[
1.6351526975631714,
-1.2519069910049438,
-0.25523266196250916
],
[
-0.08301141113042831,
-0.8178579211235046,
0.1281948983669281
],
[
-0.34083235263824463,
-0.27026650309562683,
0.39478641748428345
],
[
0.28983384370803833,
-0.29441872239112854,
-0.32047706842422485
],
[
0.009931360371410847,
-0.4529893100261688,
-1.2887042760849
],
[
-1.7174270153045654,
0.18411771953105927,
-0.6953989267349243
],
[
-0.8034043908119202,
-0.3942432403564453,
0.1767626255750656
],
[
0.6214154958724976,
-0.8116815686225891,
-0.7611710429191589
]
]
| null | [
[
102.03811645507812,
-46.60649871826172,
0.4062710106372833
],
[
-46.60649871826172,
19.21445655822754,
2.903920888900757
],
[
0.4062710106372833,
2.903920888900757,
-3.1955769062042236
]
]
| true | null | null | -187.209015 | null | 1.169313 | 2.075124 | {"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 | 2024-08-16T14:12:56 | 6606345085484241731842661384442290796048957637784754005999521280917643833500916787271570976696950079751255755595269470480830863369514668797514355653378477 | PO_6606345085484241731842661 | {"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_2"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:06 | 3296965620178331750168540423268298376451373617674754115219955978227454837629927283043565159782093609051234488607638447119146905066270326831869309380903675 | CO_3296965620178331750168540 | 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
]
]
| [
[
0.051924001425504684,
0.036056999117136,
1.3416019678115845
],
[
0.0884300023317337,
6.792006969451904,
4.088931083679199
],
[
0.012614999897778034,
3.459341049194336,
1.3854639530181885
],
[
0.046587999910116196,
3.438369035720825,
4.1043500900268555
],
[
3.4121100902557373,
6.785758018493652,
1.350640058517456
],
[
3.4294838905334473,
6.837861061096191,
4.07260799407959
],
[
3.4125380516052246,
3.4183099269866943,
1.3655320405960083
],
[
3.356920003890991,
3.3771450519561768,
4.105503082275391
],
[
1.6692980527877808,
1.6928410530090332,
5.447109222412109
],
[
1.675165057182312,
1.6214350461959839,
2.729665994644165
],
[
1.6935490369796753,
5.086503028869629,
0.016114000231027603
],
[
1.7371569871902466,
5.125510215759277,
2.7215240001678467
],
[
5.069408893585205,
1.664378046989441,
5.428689002990723
],
[
5.072352886199951,
1.679455041885376,
2.723594903945923
],
[
5.077654838562012,
5.07290506362915,
5.444283962249756
],
[
5.022381782531738,
5.15349006652832,
2.761775016784668
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11919298746001816665321537821149806739140503711237849231419906485783386679413178989604111706437377063031310998247930673502404440748757466802435229354930753 | 1 | VASP | DFT-PBE | null | [
[
7.502649307250977,
1.3750160932540894,
0.1023467481136322
],
[
7.204998970031738,
1.2823925018310547,
-0.09382060915231705
],
[
8.331094741821289,
1.4785728454589844,
0.5114173293113708
],
[
8.626657485961914,
1.5405404567718506,
-0.7413062453269958
],
[
-0.5488907098770142,
0.29685717821121216,
-0.30572447180747986
],
[
-0.979245662689209,
-0.22896358370780945,
0.4538938105106354
],
[
-0.5447884798049927,
-0.38133704662323,
0.15361687541007996
],
[
-0.24271640181541443,
0.03226137161254883,
-0.24584676325321198
],
[
0.849711537361145,
0.3308546543121338,
0.27283403277397156
],
[
0.8156262040138245,
1.0120469331741333,
-0.2617073953151703
],
[
0.7911251187324524,
0.16966213285923004,
-0.17338953912258148
],
[
0.34888607263565063,
-0.2302703559398651,
0.16460683941841125
],
[
-7.949009418487549,
-1.4154752492904663,
0.12142959237098694
],
[
-7.5945658683776855,
-1.2773785591125488,
-0.02876913920044899
],
[
-8.891186714172363,
-2.0706069469451904,
0.17775675654411316
],
[
-7.720348358154297,
-1.9140424728393555,
-0.10755304247140884
]
]
| null | [
[
71.43619537353516,
16.159154891967773,
-0.4279089868068695
],
[
16.159154891967773,
11.56589412689209,
-0.13189299404621124
],
[
-0.4279089868068695,
-0.13189299404621124,
45.73863220214844
]
]
| true | null | null | -88.29464 | null | 4.466396 | 9.130839 | {"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 | 2024-08-16T14:13:24 | 2633629668037949197896280174225372670888758069081680195697808771375307382646842306461248039711069287299694080798166147839707248348954961611992371496192476 | PO_2633629668037949197896280 | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} | MD_1086845055867124744315202 | null | [
"Pt_iter1_1_cGAS2LRJaQh-bvTdqx4mGBiHwcBF_elastic_B222_dist03_6_2"
]
| [
"DS_0zgz34a90a6i_0"
]
| 2023-12-01T22:58:07 | 11116870485583887819278799815608371411612540786003724926948614735310680371089872810225293917158630262811833544960216899668935078149773970910258809213856599 | CO_1111687048558388781927879 | 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 |
End of preview. Expand
in Data Studio
Dataset
23-Single-Element-DNPs RSCDD 2023-Pt
Description
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.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Christopher M. Andolina, Wissam A. Saidi
Publication
https://doi.org/10.1039/D3DD00046J
Original data link
https://github.com/saidigroup/23-Single-Element-DNPs
License
gpl-3.0
Number of unique molecular configurations
2609
Number of atoms
62152
Elements included
Pt
Properties included
energy, atomic forces, cauchy stress
Cite this dataset
Andolina, C. M., and Saidi, W. A. 23-Single-Element-DNPs RSCDD 2023-Pt. ColabFit, 2023. https://doi.org/10.60732/49b97320
- Downloads last month
- 8