chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
list | elements
list | elements_ratios
list | nelements
int32 | nsites
int32 | cell
list | positions
list | pbc
list | dimension_types
list | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
list | atomization_energy
float64 | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
timestamp[ns] | property_object_hash
string | property_object_id
string | configuration_metadata
string | configuration_metadata_id
string | configuration_labels
list | configuration_names
list | configuration_dataset_ids
list | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
list | dataset_description
string | dataset_elements
list | dataset_nelements
int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
int64 | dataset_last_modified
timestamp[ns] | dataset_dimension_types
list | dataset_nperiodic_dimensions
list | dataset_publication_year
string | dataset_total_elements_ratios
list | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Al33 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 33 | [
[
8.077859878540039,
0,
0
],
[
0,
8.077859878540039,
0
],
[
0,
0,
8.077859878540039
]
]
| [
[
2.1366770267486572,
2.3686389923095703,
0.038485001772642136
],
[
0.02386000007390976,
1.8638639450073242,
1.7800869941711426
],
[
2.101188898086548,
0.013420999981462955,
2.422295093536377
],
[
4.1252827644348145,
0.09753700345754623,
0.11137399822473526
],
[
6.080437183380127,
2.3739070892333984,
0.059852998703718185
],
[
4.049001216888428,
2.216156005859375,
2.1797521114349365
],
[
6.066896915435791,
0.012097000144422054,
2.43789005279541
],
[
0.053585998713970184,
4.076382160186768,
0.018864000216126442
],
[
2.092566967010498,
5.703216075897217,
0.04009599983692169
],
[
0.049869999289512634,
6.342295169830322,
1.7959949970245361
],
[
1.9926530122756958,
4.129819869995117,
2.202989101409912
],
[
4.138607978820801,
4.092160224914551,
0.07234899699687958
],
[
6.107295989990234,
5.806130886077881,
0.0504940003156662
],
[
4.115886211395264,
6.014056205749512,
2.1332850456237793
],
[
6.173521041870117,
4.1182169914245605,
2.1857149600982666
],
[
0.06790900230407715,
0.06282500177621841,
4.1105451583862305
],
[
1.9798699617385864,
2.205444097518921,
4.055266857147217
],
[
0.10404500365257263,
1.8845560550689697,
6.373273849487305
],
[
2.0206069946289062,
0.046904999762773514,
5.754096031188965
],
[
4.086896896362305,
0.03658600151538849,
4.137163162231445
],
[
6.228606224060059,
2.238084077835083,
4.077118873596191
],
[
4.025297164916992,
2.147773027420044,
6.055585861206055
],
[
6.093645095825195,
0.0020179999992251396,
5.756858825683594
],
[
0.06536299735307693,
4.070380210876465,
4.055812835693359
],
[
1.9750299453735352,
5.971970081329346,
4.055406093597412
],
[
0.08538799732923508,
6.413333892822266,
6.362688064575195
],
[
1.9415420293807983,
4.092714786529541,
5.908063888549805
],
[
4.14128303527832,
4.055170059204102,
4.121338844299316
],
[
6.274394989013672,
5.907103061676025,
4.084229946136475
],
[
3.999530076980591,
5.982672214508057,
6.021482944488525
],
[
6.171620845794678,
4.136232852935791,
5.975793838500977
],
[
1.3582589626312256,
0.022576000541448593,
0.0684489980340004
],
[
6.862753868103027,
0.057829998433589935,
0.04597799852490425
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1383141223010812312852548530890536183617723429960645044100416100943601158264247787262196847537032651748729653800974691267825013728102934596600128852954955 | 1 | VASP | DFT-PBE | null | [
[
0.6087773442268372,
0.4393826425075531,
0.11078450083732605
],
[
0.1957142949104309,
0.18946696817874908,
0.6025655269622803
],
[
0.6355869174003601,
0.2178872972726822,
0.07636620104312897
],
[
-0.08928129076957703,
-0.10905452817678452,
-0.07234670221805573
],
[
-0.7309252023696899,
0.34427782893180847,
-0.16037000715732574
],
[
0.17316196858882904,
-0.58506840467453,
-0.303353488445282
],
[
-0.4895477592945099,
0.15455584228038788,
-0.025568099692463875
],
[
-0.07751554250717163,
0.004204549826681614,
0.03283403068780899
],
[
0.6835574507713318,
0.15886926651000977,
-0.08492550253868103
],
[
0.03993476927280426,
-0.34425416588783264,
0.5154876112937927
],
[
0.08805514872074127,
-0.2460036724805832,
-0.6898032426834106
],
[
-0.1131516695022583,
-0.023166289553046227,
-0.08939666301012039
],
[
-0.7700006365776062,
-0.2510521709918976,
-0.1365836262702942
],
[
-0.08105450868606567,
0.31234461069107056,
-0.053851671516895294
],
[
0.04101651906967163,
-0.19793617725372314,
-0.7124689817428589
],
[
-0.29959815740585327,
0.0692061185836792,
-0.38179028034210205
],
[
0.10973519086837769,
-0.6870290040969849,
-0.014580399729311466
],
[
-0.35739609599113464,
0.1930294930934906,
-0.5146545171737671
],
[
1.1618655920028687,
0.12976689636707306,
-0.007785880006849766
],
[
-0.11597047001123428,
0.041678428649902344,
-0.06867440044879913
],
[
-0.19345803558826447,
-0.8920593857765198,
0.1186080127954483
],
[
0.24897107481956482,
-0.3015805184841156,
0.1634126454591751
],
[
-0.6546490788459778,
0.19180798530578613,
0.0055077699944376945
],
[
-0.04638224095106125,
-0.038506150245666504,
-0.03159191831946373
],
[
0.13616129755973816,
0.6061719059944153,
0.10369271785020828
],
[
-0.17880459129810333,
-0.7380668520927429,
-0.3584549129009247
],
[
0.17306916415691376,
-0.06991954147815704,
0.881794810295105
],
[
-0.2620280683040619,
0.2331601232290268,
-0.10274357348680496
],
[
-0.3008536696434021,
1.056660771369934,
-0.008764049969613552
],
[
0.261667937040329,
0.4634318947792053,
0.31689125299453735
],
[
0.036465488374233246,
-0.291340708732605,
0.8016385436058044
],
[
-0.676606297492981,
-0.09405986219644547,
-0.026829950511455536
],
[
0.8434417247772217,
0.0631805881857872,
0.11491958051919937
]
]
| null | [
[
22.640953063964844,
0.26141101121902466,
0.8546620011329651
],
[
0.26141101121902466,
22.419660568237305,
0.2267729938030243
],
[
0.8546620011329651,
0.2267729938030243,
21.32439422607422
]
]
| true | null | null | -119.387146 | null | 0.622758 | 1.169116 | {"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 | 2024-08-16T14:12:13 | 10851986179952527958093989897993440795228302901059575387140013933178029777673296285600957166416898689766241835014818962529045377307220363205667899321913520 | PO_1085198617995252795809398 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T240_0_mp-134_interstitials_FCC2_6"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 10263532511601267665317348855536381646298359580907903625436688368484636129479817815291439086586143330172016337859636882279977593651523965142563580819005575 | CO_1026353251160126766531734 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al16 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 16 | [
[
6.440999984741211,
0,
0
],
[
0,
6.440999984741211,
0
],
[
0,
0,
4.508699893951416
]
]
| [
[
6.300553798675537,
0.9601600170135498,
0.5868930220603943
],
[
5.382493019104004,
0.1462160050868988,
2.8761849403381348
],
[
1.03718101978302,
3.0986878871917725,
0.6003149747848511
],
[
0.17306500673294067,
2.2032470703125,
2.8701210021972656
],
[
4.228916168212891,
6.314272880554199,
0.6025879979133606
],
[
3.3875091075897217,
5.434464931488037,
2.8509950637817383
],
[
3.097825050354004,
4.194611072540283,
0.5763469934463501
],
[
2.1857919692993164,
3.3764240741729736,
2.8623530864715576
],
[
1.724429965019226,
0.6016340255737305,
1.9706850051879883
],
[
2.6446549892425537,
1.4750529527664185,
4.2415690422058105
],
[
0.5563179850578308,
5.017924785614014,
1.9535340070724487
],
[
1.519065022468567,
5.817543029785156,
4.232682228088379
],
[
3.774148941040039,
1.8026299476623535,
1.9609819650650024
],
[
4.713170051574707,
2.598931074142456,
4.239098072052002
],
[
4.936099052429199,
3.8127310276031494,
1.9632459878921509
],
[
5.866790771484375,
4.673473834991455,
4.258409023284912
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7210167437604901900428529326096498783759257823137800332024600064062469747505828987179563799668124800580628122792798514250548394695033258337140195701144516 | 1 | VASP | DFT-PBE | null | [
[
0.13438914716243744,
-0.13980211317539215,
0.21716631948947906
],
[
1.1400275230407715,
0.7932738065719604,
-0.09090887010097504
],
[
-1.194118618965149,
-0.9064344763755798,
0.42424914240837097
],
[
-0.43577250838279724,
0.6724317073822021,
-0.1376224160194397
],
[
-0.9459228515625,
-0.6663367748260498,
0.3303370475769043
],
[
-0.3994317650794983,
0.522892415523529,
-0.11897019296884537
],
[
-0.06982453912496567,
-0.27010008692741394,
0.16158734261989594
],
[
0.751510739326477,
0.7693194150924683,
-0.04246123135089874
],
[
0.9208878874778748,
0.6673160195350647,
0.18428213894367218
],
[
-1.1427104473114014,
-0.29335862398147583,
-0.4965392053127289
],
[
0.736444354057312,
-0.26695752143859863,
0.2730841338634491
],
[
-0.5515989661216736,
-0.5530480146408081,
-0.16293136775493622
],
[
0.8456733226776123,
-0.48233258724212646,
0.05658188834786415
],
[
-0.017375929281115532,
-0.6934297680854797,
-0.34622225165367126
],
[
1.2326927185058594,
0.7709180116653442,
0.49515682458877563
],
[
-1.0048532485961914,
0.07560206204652786,
-0.746679961681366
]
]
| null | [
[
83.21553802490234,
7.819320201873779,
-0.06217300146818161
],
[
7.819320201873779,
79.18595886230469,
0.4796150028705597
],
[
-0.06217300146818161,
0.4796150028705597,
63.191627502441406
]
]
| true | null | null | -44.757442 | null | 0.995302 | 1.558053 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:17:53 | 4982579838796778704941918561989725135495361700894320948837829040852298053458252267481769304318012748492285023521913123872978667163780148706301972242709963 | PO_4982579838796778704941918 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter1_2_mp-998860_elastic_B222_dist03_5_7"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 1605416486348402539314456862665231790671532379340277720023047676392394817364701845373063641796736023438741572156907901484296955304273978167221710571377684 | CO_1605416486348402539314456 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al64 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 64 | [
[
10.250125885009766,
0,
0
],
[
0,
7.884712219238281,
0
],
[
0,
0,
24.758792877197266
]
]
| [
[
0.006074999924749136,
2.1847379207611084,
2.828526020050049
],
[
0.288318008184433,
1.9166909456253052,
15.417657852172852
],
[
9.877808570861816,
6.228579044342041,
3.2132270336151123
],
[
10.107685089111328,
5.985501766204834,
15.49340534210205
],
[
3.924633026123047,
1.8243329524993896,
3.0538690090179443
],
[
4.105287075042725,
2.1384708881378174,
15.417287826538086
],
[
3.963965892791748,
5.976618766784668,
3.094547986984253
],
[
3.791663885116577,
5.889871120452881,
15.62688159942627
],
[
1.8014090061187744,
7.853414058685303,
3.047808885574341
],
[
1.942613959312439,
7.384663105010986,
15.497916221618652
],
[
2.0272750854492188,
3.8265559673309326,
3.1748409271240234
],
[
2.154900074005127,
3.8941140174865723,
15.512673377990723
],
[
6.139822959899902,
7.66027307510376,
2.971940040588379
],
[
6.102085113525391,
7.789474964141846,
15.522167205810547
],
[
6.160965919494629,
3.7735090255737305,
3.1222050189971924
],
[
5.896725177764893,
4.469889163970947,
15.688990592956543
],
[
1.9782530069351196,
1.7936559915542603,
1.032513976097107
],
[
2.000051975250244,
1.560325026512146,
13.73762035369873
],
[
1.53233003616333,
5.704529762268066,
1.389422059059143
],
[
2.186124086380005,
5.5448431968688965,
13.576319694519043
],
[
5.598742961883545,
1.8300429582595825,
1.2790210247039795
],
[
5.784729957580566,
2.2527499198913574,
13.682747840881348
],
[
5.931621074676514,
5.6010332107543945,
1.286985993385315
],
[
5.639525890350342,
6.187878131866455,
13.459478378295898
],
[
9.698123931884766,
0.41194799542427063,
4.819623947143555
],
[
0.04448600113391876,
0.20062099397182465,
17.119291305541992
],
[
0.14414000511169434,
4.0526251792907715,
4.919394016265869
],
[
0.1323080062866211,
4.029263019561768,
17.15667724609375
],
[
4.097136974334717,
0.053247999399900436,
4.826294898986816
],
[
3.894423007965088,
0.11714699864387512,
17.279254913330078
],
[
4.081404209136963,
3.8669660091400146,
4.9621758460998535
],
[
4.088881969451904,
4.010951995849609,
17.37017250061035
],
[
2.0843570232391357,
0.43527400493621826,
9.335920333862305
],
[
1.8042629957199097,
0.011927000246942043,
21.460283279418945
],
[
1.8818529844284058,
4.234614849090576,
9.499709129333496
],
[
2.0471088886260986,
3.7136170864105225,
21.7296199798584
],
[
6.033124923706055,
7.812631130218506,
9.353776931762695
],
[
6.069169044494629,
0.14470499753952026,
21.783893585205078
],
[
6.412981033325195,
3.853593111038208,
9.224498748779297
],
[
5.822212219238281,
3.6671900749206543,
21.49733543395996
],
[
10.177376747131348,
2.1974399089813232,
9.237271308898926
],
[
0.025133000686764717,
1.7667579650878906,
21.308635711669922
],
[
9.775657653808594,
5.844164848327637,
9.673641204833984
],
[
0.10352999716997147,
5.824170112609863,
21.670166015625
],
[
4.355154991149902,
2.03421688079834,
9.271236419677734
],
[
3.85994291305542,
1.9816139936447144,
21.993192672729492
],
[
3.973207950592041,
6.009241104125977,
9.381004333496094
],
[
3.7591331005096436,
6.300899982452393,
21.728689193725586
],
[
10.117636680603027,
0.1075650006532669,
7.64185905456543
],
[
10.118660926818848,
7.46514892578125,
19.553150177001953
],
[
0.030181000009179115,
3.8146209716796875,
7.439886093139648
],
[
0.0795539990067482,
4.228851795196533,
19.732257843017578
],
[
3.991594076156616,
7.7129340171813965,
7.409833908081055
],
[
3.810857057571411,
0.17631599307060242,
19.85271453857422
],
[
3.8755300045013428,
4.1157307624816895,
7.611574172973633
],
[
4.03079080581665,
3.806226968765259,
19.828805923461914
],
[
2.2624149322509766,
2.3655619621276855,
11.170222282409668
],
[
1.8253109455108643,
1.6938849687576294,
23.303125381469727
],
[
1.981948971748352,
6.10695219039917,
11.139272689819336
],
[
1.927983045578003,
5.877295970916748,
23.55666160583496
],
[
6.14859676361084,
1.7029750347137451,
11.219902038574219
],
[
5.639023780822754,
2.030005931854248,
23.65923309326172
],
[
5.870657920837402,
5.7693610191345215,
10.973187446594238
],
[
5.9655070304870605,
5.606057167053223,
23.459449768066406
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11970913814612322116395370548439001142130301289635398249921652206621600164674037912116128393262327246499871415542788350447625449757940292120432572207946748 | 1 | VASP | DFT-PBE | null | [
[
-0.22062771022319794,
-0.2948175072669983,
0.23169982433319092
],
[
-0.5763099193572998,
0.7581665515899658,
-0.00013563000538852066
],
[
-0.05741605907678604,
-0.5446780920028687,
-0.02262265980243683
],
[
-0.4340377151966095,
-0.5917249321937561,
-0.5463943481445312
],
[
-0.6489543914794922,
0.5178181529045105,
0.41665351390838623
],
[
-0.5488621592521667,
-0.735514760017395,
0.9720392823219299
],
[
-0.5591331720352173,
-0.6033191680908203,
-0.2205672264099121
],
[
1.2957404851913452,
0.27260923385620117,
-0.2884766459465027
],
[
0.25846245884895325,
0.05930554121732712,
0.3050537407398224
],
[
-0.305295467376709,
1.8499763011932373,
-0.17322920262813568
],
[
0.7315710186958313,
0.3081709146499634,
-0.37594398856163025
],
[
-0.6116796731948853,
-0.5459737777709961,
-0.041868921369314194
],
[
-0.025943459942936897,
0.26923835277557373,
0.3345125615596771
],
[
-0.31341391801834106,
0.13724930584430695,
0.15915724635124207
],
[
-0.5250862836837769,
-0.1086273267865181,
0.47784027457237244
],
[
1.1334022283554077,
-0.39945778250694275,
-0.7196012735366821
],
[
0.06289207935333252,
0.1599123328924179,
0.9850824475288391
],
[
0.8454514145851135,
0.44912824034690857,
-1.3027992248535156
],
[
0.2666844129562378,
0.2692646086215973,
-0.15977288782596588
],
[
-0.3904308080673218,
0.38226962089538574,
-0.05786016955971718
],
[
0.6320634484291077,
0.05004394054412842,
0.36122778058052063
],
[
0.6571404933929443,
0.03905152156949043,
-0.4127866327762604
],
[
-0.014780440367758274,
0.093197301030159,
-0.28593048453330994
],
[
-0.2443341463804245,
-0.2050829529762268,
0.6232757568359375
],
[
0.3157843053340912,
0.16379326581954956,
0.4629344642162323
],
[
-0.3454761505126953,
-0.5084576606750488,
0.7710490226745605
],
[
-0.32546690106391907,
-0.01636430062353611,
-0.31318458914756775
],
[
-0.17235058546066284,
-0.27496448159217834,
0.3799985647201538
],
[
0.07249089330434799,
-0.3609136641025543,
0.4375269114971161
],
[
0.27810123562812805,
0.16561004519462585,
-0.11813051998615265
],
[
0.2249412089586258,
0.05573489889502525,
-0.08309321105480194
],
[
-0.23662273585796356,
-0.47157859802246094,
0.05011574178934097
],
[
0.04367382824420929,
-0.6419547200202942,
-0.15700533986091614
],
[
-0.030814409255981445,
-0.733855128288269,
-0.10688191652297974
],
[
-0.05559974163770676,
-0.5542915463447571,
-1.0914397239685059
],
[
-0.6459459662437439,
1.474245309829712,
-0.5035993456840515
],
[
0.08924438804388046,
-0.029201919212937355,
-0.6079456210136414
],
[
-0.29875868558883667,
-0.22831358015537262,
-0.09709054231643677
],
[
-0.27433568239212036,
-0.025481199845671654,
0.0651070699095726
],
[
0.8538049459457397,
0.5116021633148193,
0.6435596942901611
],
[
0.1592113971710205,
-0.4655102491378784,
1.3267451524734497
],
[
-0.7396261692047119,
0.7638474106788635,
-0.4023190438747406
],
[
0.26642337441444397,
0.1727137267589569,
-0.49514955282211304
],
[
-0.15981264412403107,
0.10581538081169128,
0.504607081413269
],
[
-0.6050137877464294,
0.11355020105838776,
-0.14591385424137115
],
[
0.21704411506652832,
-0.8952934145927429,
-1.667006254196167
],
[
-0.5751702189445496,
0.058582909405231476,
-0.34363922476768494
],
[
1.0676531791687012,
-1.4112751483917236,
0.1410883516073227
],
[
-0.010994619689881802,
-0.27878472208976746,
-0.48519155383110046
],
[
0.1484241783618927,
-0.04394252970814705,
0.7184191942214966
],
[
0.1041523814201355,
0.8466842174530029,
-0.2295478731393814
],
[
0.26599931716918945,
-0.6040592193603516,
-0.07755492627620697
],
[
0.15628506243228912,
0.42259836196899414,
0.2251686155796051
],
[
0.6777096390724182,
0.3952483832836151,
-0.18455830216407776
],
[
0.25258302688598633,
-0.3016391694545746,
-0.5050756335258484
],
[
-0.6190540790557861,
0.08481168001890182,
0.5386478304862976
],
[
-0.0442950613796711,
-0.5929717421531677,
0.6326820850372314
],
[
-1.0022079944610596,
0.15045441687107086,
0.9947349429130554
],
[
-0.3629300892353058,
0.7996779084205627,
0.05772233009338379
],
[
-0.22804264724254608,
0.02448480948805809,
0.055522430688142776
],
[
0.0031451599206775427,
0.3661085069179535,
-0.1555832326412201
],
[
0.8145900964736938,
0.32429373264312744,
-0.6007504463195801
],
[
0.6581196784973145,
-0.1907220184803009,
0.5941109657287598
],
[
-0.3439355790615082,
0.04347563907504082,
-0.4876120686531067
]
]
| null | [
[
-16.94110107421875,
-0.9812359809875488,
-5.075684070587158
],
[
-0.9812359809875488,
-19.688926696777344,
-3.3396201133728027
],
[
-5.075684070587158,
-3.3396201133728027,
5.439120769500732
]
]
| true | null | null | -197.435532 | null | 0.812131 | 1.904618 | {"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 | 2024-08-16T14:52:39 | 11393886990528399737681997110347164894752158849272787259419511160475079658145685614221883715671989335951520429096068553228386918186250414467588407542572535 | PO_1139388699052839973768199 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter0_T960_8_mp-1239196_elastic_10"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 517025368259826313440752419212582894304565741669480882387529182941286539157579159676642660323859807369382556788907428013443117717307533751017742609774139 | CO_5170253682598263134407524 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al16 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 16 | [
[
5.861310005187988,
0,
0
],
[
0,
6.440999984741211,
0
],
[
0,
0,
6.440999984741211
]
]
| [
[
0.1991479992866516,
0.06459999829530716,
0.004215999972075224
],
[
0.13940100371837616,
0.06210700049996376,
3.281723976135254
],
[
0.19202299416065216,
3.2468080520629883,
0.07696499675512314
],
[
0.13826200366020203,
3.2164599895477295,
3.2542169094085693
],
[
3.1986000537872314,
0.04873000085353851,
0.06729000061750412
],
[
3.105966091156006,
0.017044000327587128,
3.307619094848633
],
[
3.2584869861602783,
3.31020188331604,
0.08213300257921219
],
[
3.2513298988342285,
3.2475860118865967,
3.3198769092559814
],
[
1.6681419610977173,
1.7322219610214233,
1.5980900526046753
],
[
1.7672159671783447,
1.6418780088424683,
4.940275192260742
],
[
1.7491129636764526,
4.8696160316467285,
1.6578660011291504
],
[
1.7123750448226929,
4.78728723526001,
4.849947929382324
],
[
4.666543960571289,
1.5894780158996582,
1.6050059795379639
],
[
4.736808776855469,
1.6724950075149536,
4.878513813018799
],
[
4.776203155517578,
4.89791202545166,
1.6844220161437988
],
[
4.756702899932861,
4.826897144317627,
4.927384853363037
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9710027633772937050350234368229367597097181602277983340806111766293676850375486306048494410682055071607970687052329566240799332811613786388466424853215171 | 1 | VASP | DFT-PBE | null | [
[
0.7379467487335205,
-0.2489752471446991,
0.1031966581940651
],
[
0.972603440284729,
0.08643016964197159,
0.14565283060073853
],
[
0.5451130867004395,
0.11978951096534729,
0.0030991199892014265
],
[
0.8929881453514099,
-0.04262790083885193,
-0.11917784810066223
],
[
-0.17304173111915588,
-0.35159268975257874,
-0.22438564896583557
],
[
0.2964498996734619,
0.1790434867143631,
-0.1080237403512001
],
[
-0.23067666590213776,
-0.07487356662750244,
-0.03310772031545639
],
[
-0.3189254105091095,
-0.05222725868225098,
-0.41199368238449097
],
[
0.4378226101398468,
-0.36622896790504456,
0.34795859456062317
],
[
-0.16590216755867004,
0.33755794167518616,
-0.17954005300998688
],
[
-0.21592138707637787,
-0.10393722355365753,
0.11455020308494568
],
[
-0.05808890983462334,
0.14383643865585327,
0.1969679892063141
],
[
-0.46343326568603516,
0.1492660939693451,
0.31364870071411133
],
[
-0.8153858780860901,
-0.157992884516716,
0.23873989284038544
],
[
-0.7972264885902405,
0.10394725948572159,
-0.126247376203537
],
[
-0.6442583799362183,
0.2785530090332031,
-0.2613026201725006
]
]
| null | [
[
10.298185348510742,
-0.16596199572086334,
0.15328200161457062
],
[
-0.16596199572086334,
17.849124908447266,
-0.12171199917793274
],
[
0.15328200161457062,
-0.12171199917793274,
17.856164932250977
]
]
| true | null | null | -57.265945 | null | 0.588961 | 0.98724 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:51:40 | 2517462778863052784200151679404779622348894623394313896456426404641462644694814623147884240576043434882669460227846858016769834683625681944977349218841509 | PO_2517462778863052784200151 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T240_2_mp-998860_elastic_12"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 11107154831228526209420367033742859364282664634172992239358913532662541536567835081868273894013610309765564908891215552339363958873269540498236686360417679 | CO_1110715483122852620942036 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
7.350852966308594,
0,
0
],
[
0,
7.350852966308594,
0
],
[
0,
0,
7.350852966308594
]
]
| [
[
0.05924199894070625,
0.10538999736309052,
0.1023700013756752
],
[
0.03974999859929085,
0.020409999415278435,
4.046173095703125
],
[
0.014977999962866306,
4.092599868774414,
0.10989099740982056
],
[
0.05096299946308136,
4.130705833435059,
4.135357856750488
],
[
4.071704864501953,
0.07123199850320816,
0.0594169981777668
],
[
4.094099044799805,
0.07971400022506714,
4.069561958312988
],
[
4.045334815979004,
4.068389892578125,
0.042507000267505646
],
[
4.095449924468994,
4.061628818511963,
4.140097141265869
],
[
0.012168999761343002,
2.076448917388916,
2.0971899032592773
],
[
0.01645899936556816,
2.0742969512939453,
6.082718849182129
],
[
0.01624700054526329,
6.110507011413574,
2.1011719703674316
],
[
0.04053699970245361,
6.112165927886963,
6.119588851928711
],
[
4.065817832946777,
2.0623838901519775,
2.11495304107666
],
[
4.140236854553223,
2.06695294380188,
6.12461519241333
],
[
4.091838836669922,
6.055182933807373,
2.0521039962768555
],
[
4.039033889770508,
6.097029209136963,
6.127532958984375
],
[
2.0470850467681885,
0.10124299675226212,
2.0110669136047363
],
[
2.113614082336426,
0.06752999871969223,
6.078955173492432
],
[
2.0161209106445312,
4.046182155609131,
2.100517988204956
],
[
2.0545449256896973,
4.075683116912842,
6.1439900398254395
],
[
6.088214874267578,
0.08873199671506882,
2.0604870319366455
],
[
6.106584072113037,
0.0805319994688034,
6.122535228729248
],
[
6.099944114685059,
4.047558784484863,
2.059870958328247
],
[
6.115452766418457,
4.0696940422058105,
6.124939918518066
],
[
2.057389974594116,
2.10420298576355,
0.07756700366735458
],
[
2.0444109439849854,
2.0916531085968018,
4.04039192199707
],
[
2.0339930057525635,
6.1150970458984375,
0.03707899898290634
],
[
2.0542590618133545,
6.140881061553955,
4.092927932739258
],
[
6.119615077972412,
2.058867931365967,
0.09455899894237518
],
[
6.0671281814575195,
2.0580999851226807,
4.061333179473877
],
[
6.0543107986450195,
6.082586765289307,
0.10214599967002869
],
[
6.0933918952941895,
6.132360935211182,
4.062099933624268
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4956722530184695695970419880896548261134739431571230698249094747877283382280917167769193632895329903434895273406120299431117069889656972704525895321485663 | 1 | VASP | DFT-PBE | null | [
[
13.660862922668457,
12.189040184020996,
13.56143569946289
],
[
11.172298431396484,
11.593748092651367,
0.7296910285949707
],
[
10.581814765930176,
-0.005638060159981251,
9.683911323547363
],
[
3.2319886684417725,
-0.575376033782959,
-0.6697712540626526
],
[
0.06661622226238251,
9.785425186157227,
10.012754440307617
],
[
-0.4316363036632538,
3.113574743270874,
-0.10172391682863235
],
[
0.2757381796836853,
-0.0975574478507042,
3.7528891563415527
],
[
-0.34125959873199463,
-0.07350210845470428,
-0.3611891567707062
],
[
4.210816383361816,
0.0961282029747963,
0.257132887840271
],
[
9.968463897705078,
0.37175145745277405,
-9.949155807495117
],
[
10.027722358703613,
-10.308533668518066,
-0.4317958354949951
],
[
14.37166690826416,
-14.465415000915527,
-13.660473823547363
],
[
-0.22914879024028778,
0.38867709040641785,
0.017785709351301193
],
[
-0.7061610221862793,
0.1580776423215866,
-3.6306042671203613
],
[
-0.5853077173233032,
-3.0862832069396973,
0.46981358528137207
],
[
0.6175368428230286,
-9.884285926818848,
-10.108818054199219
],
[
0.4530014097690582,
2.8852882385253906,
0.7669981718063354
],
[
-0.5188842415809631,
10.271175384521484,
-9.375391960144043
],
[
0.4156087338924408,
0.056509699672460556,
0.18733389675617218
],
[
-0.2706526219844818,
0.026818590238690376,
-3.9278690814971924
],
[
-10.155618667602539,
9.703128814697266,
0.06364528834819794
],
[
-15.191490173339844,
13.892032623291016,
-14.349456787109375
],
[
-3.8257710933685303,
0.2916884124279022,
1.0150973796844482
],
[
-10.362004280090332,
0.09973078966140747,
-10.182403564453125
],
[
0.2383308857679367,
-0.3318078815937042,
3.1301136016845703
],
[
0.2440284639596939,
0.14041782915592194,
0.09632930159568787
],
[
-0.11923711001873016,
-9.768594741821289,
9.981182098388672
],
[
0.5623826384544373,
-3.6400904655456543,
-0.7461258769035339
],
[
-9.726210594177246,
0.4114748239517212,
9.897757530212402
],
[
-3.224612236022949,
0.42023006081581116,
0.17965321242809296
],
[
-12.742961883544922,
-12.582686424255371,
12.925187110900879
],
[
-11.667899131774902,
-11.075156211853027,
0.7661636471748352
]
]
| null | [
[
179.95823669433594,
-2.1063790321350098,
0.8912379741668701
],
[
-2.1063790321350098,
184.0402069091797,
0.6907650232315063
],
[
0.8912379741668701,
0.6907650232315063,
183.48170471191406
]
]
| true | null | null | -61.201565 | null | 9.756493 | 25.093363 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:23:39 | 3164379047203380420180505736541441827802321884633079392076483263731884392619282517887260569809084083090906367971951900194489620646793614370512636716193455 | PO_3164379047203380420180505 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T240_0_mp-134_elastic_9",
"Al_iter_all_Al_iter0_T240_0_mp-134_elastic_12"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 3987587887252966761461807670954858818192674703418931349394901442290638436021036903948724445836291506057519835812313692664370891396129441551916206733767790 | CO_3987587887252966761461807 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al33 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 33 | [
[
8.077859878540039,
0,
0
],
[
0,
8.077859878540039,
0
],
[
0,
0,
8.077859878540039
]
]
| [
[
2.9260780811309814,
2.0809059143066406,
7.777300834655762
],
[
0.06417500227689743,
2.071352958679199,
2.0766420364379883
],
[
1.9863779544830322,
0.25588899850845337,
2.054110050201416
],
[
4.487292766571045,
7.674327850341797,
8.011122703552246
],
[
6.137237071990967,
2.167804002761841,
0.21802100539207458
],
[
4.193471908569336,
1.6792420148849487,
1.901847004890442
],
[
6.260180950164795,
0.129488006234169,
2.250678062438965
],
[
0.12928199768066406,
4.030663967132568,
7.947595119476318
],
[
1.7291630506515503,
6.328726768493652,
0.10193599760532379
],
[
0.007135999854654074,
6.264492034912109,
2.3782029151916504
],
[
1.407886028289795,
4.117260932922363,
2.170535087585449
],
[
3.8161470890045166,
4.03557014465332,
0.9651340246200562
],
[
5.649555206298828,
5.355205059051514,
7.754670143127441
],
[
4.287267208099365,
6.716442108154297,
2.175679922103882
],
[
6.3061652183532715,
4.251256942749023,
2.0832409858703613
],
[
0.057861000299453735,
0.2096959948539734,
4.069048881530762
],
[
2.0538909435272217,
2.16800594329834,
4.099001884460449
],
[
0.23705899715423584,
2.1214160919189453,
5.985266208648682
],
[
1.9312909841537476,
0.14674100279808044,
6.119937896728516
],
[
3.9418630599975586,
0.03084699995815754,
4.124839782714844
],
[
6.2505269050598145,
2.027595043182373,
3.875602960586548
],
[
4.263301849365234,
2.045319080352783,
5.501513957977295
],
[
6.318439960479736,
0.05274299904704094,
6.160904884338379
],
[
7.971272945404053,
4.1043291091918945,
4.369897842407227
],
[
2.029062032699585,
6.264326095581055,
3.9947569370269775
],
[
8.059173583984375,
6.204219818115234,
6.078627109527588
],
[
2.1965560913085938,
4.027544975280762,
6.143335819244385
],
[
3.979024887084961,
4.176177024841309,
3.852566957473755
],
[
6.177103042602539,
6.153439044952393,
4.249281883239746
],
[
4.015596866607666,
6.11507511138916,
6.021749973297119
],
[
6.125988006591797,
3.8000268936157227,
5.837038040161133
],
[
0.4758549928665161,
1.1368860006332397,
0.15497399866580963
],
[
7.149306774139404,
7.013995170593262,
0.14096300303936005
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2523466727554350314871610547621221725558236112237362633492723891445474521452548597088441508060515781124732032874296718785091937341054910269405883083468634 | 1 | VASP | DFT-PBE | null | [
[
-0.3589915931224823,
-0.7359914779663086,
-0.2630787491798401
],
[
-0.9013818502426147,
1.5174094438552856,
3.2225661277770996
],
[
0.39724406599998474,
-0.5031962394714355,
0.06615635007619858
],
[
-0.7478699684143066,
1.5604474544525146,
-0.4520534574985504
],
[
-0.5102055668830872,
0.09718810021877289,
-0.9461433291435242
],
[
-0.07493692636489868,
0.03926357999444008,
1.0071593523025513
],
[
0.26028120517730713,
-0.09914541989564896,
-0.4087964594364166
],
[
-0.28503987193107605,
0.1303686499595642,
-0.04330160841345787
],
[
0.7707952857017517,
-0.20657414197921753,
0.20499855279922485
],
[
0.0760498121380806,
-0.1005062535405159,
-0.169448584318161
],
[
1.566319227218628,
0.7649540901184082,
0.13829731941223145
],
[
-0.1536443829536438,
1.3654781579971313,
0.18299689888954163
],
[
-0.8525727391242981,
-2.0061025619506836,
0.3955552279949188
],
[
-0.9862779378890991,
-2.4710264205932617,
-0.16395044326782227
],
[
-0.18972906470298767,
-0.06235726922750473,
0.28013402223587036
],
[
0.49856558442115784,
-0.3408711850643158,
0.6051286458969116
],
[
-0.024127459153532982,
0.04827668145298958,
-0.7484335899353027
],
[
-0.7436659336090088,
0.1640624701976776,
-0.28947681188583374
],
[
0.7471089363098145,
-0.6629967093467712,
-0.016565799713134766
],
[
0.2280994951725006,
0.1573275327682495,
0.6780583262443542
],
[
-0.4218369424343109,
0.5914967656135559,
0.35116100311279297
],
[
-0.2045871466398239,
0.23488952219486237,
1.3286017179489136
],
[
-0.6328073143959045,
1.191800832748413,
-1.0282330513000488
],
[
1.5607551336288452,
0.586385190486908,
-1.2680690288543701
],
[
0.26113176345825195,
-0.5692528486251831,
0.4391019344329834
],
[
1.1190236806869507,
-0.7734135389328003,
-0.7634871602058411
],
[
0.18443836271762848,
0.8259919881820679,
-0.10753879696130753
],
[
0.08954554796218872,
0.3302597403526306,
-0.46684956550598145
],
[
-0.9168486595153809,
-0.032911721616983414,
-0.315433144569397
],
[
-0.8193423748016357,
-0.31023842096328735,
-0.873898983001709
],
[
-1.1169954538345337,
0.0747232437133789,
0.9400175213813782
],
[
0.8615152835845947,
-2.0321831703186035,
-2.942112922668457
],
[
1.3199800252914429,
1.226487398147583,
1.4269442558288574
]
]
| null | [
[
30.312612533569336,
3.5337610244750977,
-1.3728840351104736
],
[
3.5337610244750977,
32.36639404296875,
8.61620044708252
],
[
-1.3728840351104736,
8.61620044708252,
41.95087814331055
]
]
| true | null | null | -115.637527 | null | 1.296373 | 3.678044 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:18:08 | 7622921154282480582285241411542561377544339281500936876079591666261182600948132647512456096700397917924196327024479469482927488188103885932969939356641350 | PO_7622921154282480582285241 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T960_0_mp-134_interstitials_FCC2_db110_11"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 5320170933593729943472845414448822159615871086928051659540311797543578764604041077350230871997125993728908764452618326689629964640869289799662720975547016 | CO_5320170933593729943472845 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
2.6000030040740967,
-4.5033369064331055,
0
],
[
2.6000030040740967,
4.5033369064331055,
0
],
[
0,
0,
16.920513153076172
]
]
| [
[
0.1721940040588379,
0.031060999259352684,
4.714003086090088
],
[
0.2139279991388321,
0.052218999713659286,
13.853411674499512
],
[
1.4761940240859985,
2.4015889167785645,
4.67622709274292
],
[
1.500923991203308,
2.3708090782165527,
13.84945297241211
],
[
1.4790170192718506,
-2.3317389488220215,
4.709042072296143
],
[
1.5186899900436401,
-2.3142740726470947,
13.890520095825195
],
[
2.7856359481811523,
0.030595000833272934,
4.687607765197754
],
[
2.7921159267425537,
0.02725300006568432,
13.880682945251465
],
[
1.596958041191101,
-0.7611929774284363,
6.989823818206787
],
[
1.539849042892456,
-0.7882940173149109,
15.812047004699707
],
[
2.8594770431518555,
1.6073460578918457,
7.034862041473389
],
[
2.776103973388672,
1.6160329580307007,
15.74609088897705
],
[
2.867103099822998,
-3.1212940216064453,
7.0223259925842285
],
[
2.98758602142334,
-3.109628915786743,
15.751296997070312
],
[
4.181916236877441,
-0.7816979885101318,
7.050548076629639
],
[
4.182376861572266,
-0.714385986328125,
15.676377296447754
],
[
0.15646100044250488,
-0.021405000239610672,
0.6348479986190796
],
[
0.15760299563407898,
0.04763000085949898,
9.32750129699707
],
[
1.4757349491119385,
2.394963026046753,
0.6143230199813843
],
[
1.4787780046463013,
2.3943309783935547,
9.359663963317871
],
[
1.585271954536438,
-2.3541688919067383,
0.57744300365448
],
[
1.474848985671997,
-2.31797194480896,
9.358363151550293
],
[
2.8893489837646484,
0.06451600044965744,
0.5547069907188416
],
[
2.7673799991607666,
0.03817300125956535,
9.34146785736084
],
[
1.6031869649887085,
0.8635349869728088,
2.462682008743286
],
[
1.60104501247406,
0.8851490020751953,
11.640703201293945
],
[
2.9232890605926514,
3.1851890087127686,
2.5018720626831055
],
[
2.933129072189331,
3.2291650772094727,
11.666168212890625
],
[
2.886962890625,
-1.4722470045089722,
2.474724054336548
],
[
2.868825912475586,
-1.4857350587844849,
11.666451454162598
],
[
4.207239151000977,
0.8553060293197632,
2.513617992401123
],
[
4.228268146514893,
0.8402760028839111,
11.637409210205078
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11916832294726913676717276778776055990807490644225753880332312858376153595134072228098482454588939984591465045328431944674974219218763868425933339377338732 | 1 | VASP | DFT-PBE | null | [
[
0.9732062220573425,
0.07275284826755524,
0.5263223648071289
],
[
0.9172094464302063,
-0.3353431224822998,
-3.023469924926758
],
[
0.20236645638942719,
-1.3481680154800415,
0.6463404893875122
],
[
0.22590361535549164,
-0.9534640312194824,
-3.2499499320983887
],
[
0.1201414167881012,
1.3198294639587402,
0.5550556182861328
],
[
0.22782711684703827,
0.962415874004364,
-2.411959409713745
],
[
-0.6688172221183777,
0.11340682953596115,
0.5190002918243408
],
[
-0.5022878646850586,
0.22459320724010468,
-2.619077682495117
],
[
0.3195008635520935,
-0.017336590215563774,
0.1552296131849289
],
[
0.5035069584846497,
-0.08009009063243866,
-2.3560192584991455
],
[
-0.025748789310455322,
-1.288477897644043,
-0.0617544986307621
],
[
0.7395113110542297,
-0.9085022211074829,
-1.3779690265655518
],
[
0.0017815500032156706,
1.2305233478546143,
-0.013312499970197678
],
[
-1.2447497844696045,
1.2324073314666748,
-1.401304841041565
],
[
-0.7835023999214172,
0.40852200984954834,
-0.204281747341156
],
[
-0.9260053634643555,
0.5332236289978027,
-0.3474853038787842
],
[
1.6356347799301147,
0.3924331068992615,
0.7858369946479797
],
[
0.9697280526161194,
-0.12441976368427277,
0.003637129906564951
],
[
1.0495771169662476,
-1.0956501960754395,
1.0762308835983276
],
[
0.07385007292032242,
-1.1092666387557983,
-0.020930040627717972
],
[
-0.36141276359558105,
1.387076497077942,
1.5887037515640259
],
[
0.07331687211990356,
1.2997171878814697,
-0.1366066336631775
],
[
-1.1237964630126953,
0.02022724039852619,
2.048729419708252
],
[
-0.5559691190719604,
-0.022522730752825737,
-0.05957284942269325
],
[
0.2862902879714966,
-0.2040318250656128,
2.4870567321777344
],
[
0.6810155510902405,
-0.020886410027742386,
-0.3821941316127777
],
[
0.036054808646440506,
-1.7039573192596436,
2.743316173553467
],
[
-0.3241872191429138,
-1.5585306882858276,
-0.5412511825561523
],
[
-0.6448063254356384,
1.0472605228424072,
2.978318929672241
],
[
0.11590229719877243,
1.0555505752563477,
-0.5156295299530029
],
[
-0.8727136254310608,
-0.4646916687488556,
2.8767998218536377
],
[
-1.118326187133789,
-0.0646188035607338,
-0.2677296996116638
]
]
| null | [
[
112.53236389160156,
-0.1701200008392334,
-0.7430729866027832
],
[
-0.1701200008392334,
120.19792938232422,
-0.8543620109558105
],
[
-0.7430729866027832,
-0.8543620109558105,
129.16555786132812
]
]
| true | null | null | -98.538406 | null | 1.783893 | 3.394451 | {"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 | 2024-08-16T15:13:33 | 6561627693601551900309213023803211146588287427438845926876115200290492966935540194535453776086732290355263574142653204821453071023878463489273066661968015 | PO_6561627693601551900309213 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T240_1_mp-1183144_elastic_10"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 4615398653748399654048749899237561975250516696262826208118640405537630452439407280428826135784595903236589309621716298566331944692973264313455719348636246 | CO_4615398653748399654048749 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al16 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 16 | [
[
5.861310005187988,
1.7583930492401123,
0
],
[
0,
5.861310005187988,
0
],
[
0,
0,
5.861310005187988
]
]
| [
[
0.38583099842071533,
0.4711019992828369,
0.27149999141693115
],
[
0.3657369911670685,
0.4372060000896454,
3.189732074737549
],
[
0.5360829830169678,
3.301055908203125,
0.2522389888763428
],
[
0.47276800870895386,
3.338315010070801,
3.2027690410614014
],
[
3.054590940475464,
6.087618827819824,
0.31348100304603577
],
[
3.1499390602111816,
6.068055152893066,
3.1524150371551514
],
[
3.1405839920043945,
3.163196086883545,
0.2944340109825134
],
[
3.218606948852539,
3.189771890640259,
3.1725969314575195
],
[
1.7789829969406128,
1.7921780347824097,
1.7976150512695312
],
[
1.8212939500808716,
1.7667900323867798,
4.5757341384887695
],
[
1.7568949460983276,
4.695687770843506,
1.7541860342025757
],
[
1.8014240264892578,
4.737238883972168,
4.616714000701904
],
[
4.45189905166626,
1.572587013244629,
1.7142159938812256
],
[
4.4474592208862305,
1.546836018562317,
4.669261932373047
],
[
4.549300193786621,
4.53880500793457,
1.6819640398025513
],
[
4.531031131744385,
4.566267013549805,
4.690159797668457
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8151628362518964515660007641028506840152864485466289372978363848983840451938694845499036607517203541052237412070850628671626591205387480618845412757880492 | 1 | VASP | DFT-PBE | null | [
[
-0.00026369999977760017,
0.36920425295829773,
-0.26950880885124207
],
[
-0.5143481492996216,
0.17820966243743896,
0.13118316233158112
],
[
-0.6218847632408142,
0.288893461227417,
-0.3809810280799866
],
[
-1.1316252946853638,
0.2739003598690033,
0.24151940643787384
],
[
0.5337911248207092,
-0.06942079216241837,
-0.36320608854293823
],
[
0.5584019422531128,
-0.44420477747917175,
0.07392217218875885
],
[
0.1893848031759262,
-0.12160433083772659,
-0.5544134378433228
],
[
0.35466840863227844,
0.07390432059764862,
0.28182464838027954
],
[
-0.18918569386005402,
-0.0584162212908268,
-0.2710833251476288
],
[
-0.1921079307794571,
-0.0122455395758152,
0.5386267304420471
],
[
-0.499696284532547,
0.41140031814575195,
-0.07293455302715302
],
[
-0.5211236476898193,
0.11881653964519501,
0.3585355281829834
],
[
0.9304788112640381,
-0.3202854096889496,
-0.24168649315834045
],
[
0.6684343814849854,
-0.31212979555130005,
0.33508217334747314
],
[
0.4571980834007263,
-0.10132075846195221,
-0.08996932208538055
],
[
-0.02211916074156761,
-0.27472323179244995,
0.28308817744255066
]
]
| null | [
[
68.3626937866211,
19.8732967376709,
-0.22666800022125244
],
[
19.8732967376709,
53.458248138427734,
-0.10629600286483765
],
[
-0.22666800022125244,
-0.10629600286483765,
62.801536560058594
]
]
| true | null | null | -47.351509 | null | 0.644549 | 1.189087 | {"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 | 2024-08-16T15:32:17 | 10395908620378626762268640046795998236595905803451832810270820856929301962821089907707589315795710902788329753122379785108953047742694716666186987925680103 | PO_1039590862037862676226864 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T240_2_mp-998860_elastic_14"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 4679685360297441297253392752659254950142248495416114640145368747589106630528178040538750652315905938590888778153357876887397984584685601240464366504487974 | CO_4679685360297441297253392 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al33 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 33 | [
[
8.079999923706055,
0,
0
],
[
0,
8.079999923706055,
0
],
[
0,
0,
8.079999923706055
]
]
| [
[
0,
0,
0
],
[
2.0199999809265137,
2.0199999809265137,
0
],
[
0,
2.0199999809265137,
2.0199999809265137
],
[
2.0199999809265137,
0,
2.0199999809265137
],
[
4.039999961853027,
0,
0
],
[
6.059999942779541,
2.0199999809265137,
0
],
[
4.039999961853027,
2.0199999809265137,
2.0199999809265137
],
[
6.059999942779541,
0,
2.0199999809265137
],
[
0,
4.039999961853027,
0
],
[
2.0199999809265137,
6.059999942779541,
0
],
[
0,
6.059999942779541,
2.0199999809265137
],
[
2.0199999809265137,
4.039999961853027,
2.0199999809265137
],
[
4.039999961853027,
4.039999961853027,
0
],
[
6.059999942779541,
6.059999942779541,
0
],
[
4.039999961853027,
6.059999942779541,
2.0199999809265137
],
[
6.059999942779541,
4.039999961853027,
2.0199999809265137
],
[
0,
0,
4.039999961853027
],
[
2.0199999809265137,
2.0199999809265137,
4.039999961853027
],
[
0,
2.0199999809265137,
6.059999942779541
],
[
2.0199999809265137,
0,
6.059999942779541
],
[
4.039999961853027,
0,
4.039999961853027
],
[
6.059999942779541,
2.0199999809265137,
4.039999961853027
],
[
4.039999961853027,
2.0199999809265137,
6.059999942779541
],
[
6.059999942779541,
0,
6.059999942779541
],
[
0,
4.039999961853027,
4.039999961853027
],
[
2.0199999809265137,
6.059999942779541,
4.039999961853027
],
[
0,
6.059999942779541,
6.059999942779541
],
[
2.0199999809265137,
4.039999961853027,
6.059999942779541
],
[
4.039999961853027,
4.039999961853027,
4.039999961853027
],
[
6.059999942779541,
6.059999942779541,
4.039999961853027
],
[
4.039999961853027,
6.059999942779541,
6.059999942779541
],
[
6.059999942779541,
4.039999961853027,
6.059999942779541
],
[
2.0199999809265137,
2.0199999809265137,
2.0199999809265137
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 689654932397759003474835100085773376922874743021769049003749507609016604603757233913128486944441142226046158809026364980103193526293432787183614644325465 | 1 | VASP | DFT-PBE | null | [
[
-0.13170360028743744,
-0.13170360028743744,
-0.13170363008975983
],
[
0,
-6.999999868639861e-8,
-7.279958724975586
],
[
-7.279958248138428,
1.999999987845058e-8,
9.99999993922529e-9
],
[
5.000000058430487e-8,
-7.279958248138428,
9.99999993922529e-9
],
[
0.13170357048511505,
-0.13170358538627625,
-0.13170364499092102
],
[
0,
5.000000058430487e-8,
-0.020048830658197403
],
[
7.279958248138428,
-1.0000000116860974e-7,
5.000000058430487e-8
],
[
-9.99999993922529e-9,
-0.020048750564455986,
-5.000000058430487e-8
],
[
-0.13170365989208221,
0.13170364499092102,
-0.1317036747932434
],
[
1.999999987845058e-8,
2.999999892949745e-8,
-0.020048800855875015
],
[
-0.02004873938858509,
-1.999999987845058e-8,
-9.99999993922529e-9
],
[
-3.999999975690116e-8,
7.279958724975586,
5.99999978589949e-8
],
[
0.13170360028743744,
0.13170365989208221,
-0.1317036896944046
],
[
0,
-3.999999975690116e-8,
-0.05122429132461548
],
[
0.020048709586262703,
9.99999993922529e-9,
0
],
[
1.999999987845058e-8,
0.02004878968000412,
-3.999999975690116e-8
],
[
-0.13170355558395386,
-0.13170361518859863,
0.13170361518859863
],
[
2.999999892949745e-8,
-3.999999975690116e-8,
7.279958248138428
],
[
-0.020048800855875015,
2.999999892949745e-8,
1.999999987845058e-8
],
[
9.99999993922529e-9,
-0.020048759877681732,
2.999999892949745e-8
],
[
0.13170358538627625,
-0.13170361518859863,
0.13170360028743744
],
[
-9.99999993922529e-9,
2.999999892949745e-8,
0.020048750564455986
],
[
0.020048759877681732,
5.000000058430487e-8,
3.999999975690116e-8
],
[
-9.99999993922529e-9,
-0.051224250346422195,
2.999999892949745e-8
],
[
-0.13170358538627625,
0.13170363008975983,
0.13170360028743744
],
[
0,
0,
0.020048750564455986
],
[
-0.051224250346422195,
-2.999999892949745e-8,
0
],
[
2.999999892949745e-8,
0.020048800855875015,
9.99999993922529e-9
],
[
0.13170364499092102,
0.13170364499092102,
0.13170364499092102
],
[
-3.999999975690116e-8,
-2.999999892949745e-8,
0.05122428014874458
],
[
0.05122426152229309,
-2.999999892949745e-8,
0
],
[
9.99999993922529e-9,
0.05122426152229309,
5.000000058430487e-8
],
[
2.999999892949745e-8,
-1.700000069604357e-7,
5.000000058430487e-8
]
]
| null | [
[
29.326444625854492,
0,
0
],
[
0,
29.32644271850586,
9.999999974752427e-7
],
[
0,
9.999999974752427e-7,
29.32644271850586
]
]
| true | null | null | -112.543861 | null | 1.395534 | 7.279959 | {"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 | 2024-08-16T14:35:01 | 4596907803695467523563828328806863671783239506210440610555025418140068145623967849286764777411223580370764814808822466825283200328563973635553198390955591 | PO_4596907803695467523563828 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter1_0_mp-134_interstitials_FCC2_crowdion_3"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 1164071850204693528950006542022422789214572250379381441714710540994951250463526283296741376608074819069001330965129368204021628520180756162657962640807376 | CO_1164071850204693528950006 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
8.077859878540039,
0,
0
],
[
0,
8.077859878540039,
0
],
[
0,
0,
5.654501914978027
]
]
| [
[
7.869143962860107,
8.05455493927002,
1.0600210428237915
],
[
8.037026405334473,
0.17592699825763702,
3.6122488975524902
],
[
8.062091827392578,
4.163596153259277,
0.7222830057144165
],
[
7.901294231414795,
4.070263862609863,
3.9946630001068115
],
[
4.073454856872559,
0.28227001428604126,
0.7816439867019653
],
[
3.8178629875183105,
0.07017400115728378,
3.815861940383911
],
[
3.831402063369751,
4.0310139656066895,
1.0314489603042603
],
[
4.002772808074951,
4.327099800109863,
3.5912868976593018
],
[
8.028407096862793,
2.2515339851379395,
2.2048490047454834
],
[
0.20013800263404846,
1.9204870462417603,
5.305545806884766
],
[
0.2249940037727356,
6.026034832000732,
2.43900203704834
],
[
0.00343300006352365,
6.245954990386963,
5.040637969970703
],
[
4.2271928787231445,
2.0763978958129883,
2.3980519771575928
],
[
4.037961006164551,
2.191854953765869,
4.903018951416016
],
[
4.08979606628418,
6.360377788543701,
2.172679901123047
],
[
4.256910800933838,
6.061820030212402,
5.287434101104736
],
[
2.0455079078674316,
7.8565192222595215,
2.1290900707244873
],
[
1.8498460054397583,
8.059758186340332,
5.303459167480469
],
[
1.7733080387115479,
3.9909560680389404,
2.385119915008545
],
[
2.0271708965301514,
3.8320960998535156,
4.964850902557373
],
[
5.900609970092773,
0.042142000049352646,
2.4776270389556885
],
[
6.014007091522217,
7.886470794677734,
5.05518102645874
],
[
6.024072170257568,
3.837491989135742,
2.2008910179138184
],
[
5.817069053649902,
4.053850173950195,
5.344302177429199
],
[
2.2086238861083984,
2.0539820194244385,
1.0192639827728271
],
[
1.9948680400848389,
1.781540036201477,
3.663037061691284
],
[
1.9714339971542358,
5.833515167236328,
0.7041270136833191
],
[
2.2424139976501465,
5.979643821716309,
3.870466947555542
],
[
6.052804946899414,
1.8357499837875366,
0.7949609756469727
],
[
6.314058780670166,
2.0051350593566895,
3.9206221103668213
],
[
6.297886848449707,
6.051093101501465,
1.1048669815063477
],
[
6.126047134399414,
5.836472034454346,
3.6357829570770264
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10623316240960188885880479833389742736962135400506068053530684920478757746881528058544338229410678550892333904900325332873590891951775500784665220140039178 | 1 | VASP | DFT-PBE | null | [
[
0.4258792996406555,
0.18095265328884125,
0.06998349726200104
],
[
0.8711954355239868,
-0.469196617603302,
-0.17014437913894653
],
[
-0.16982826590538025,
0.2858133316040039,
0.8660021424293518
],
[
-0.3348866403102875,
-0.78494793176651,
-1.7701815366744995
],
[
-0.49961575865745544,
-0.6283974051475525,
-0.3070749342441559
],
[
0.34379348158836365,
-0.9341204166412354,
0.36429882049560547
],
[
-0.27997860312461853,
0.6767514944076538,
-0.08789811283349991
],
[
0.5860685110092163,
-0.9170343279838562,
-0.3856707513332367
],
[
0.6626266837120056,
-0.6571213603019714,
0.33827364444732666
],
[
-0.09924867004156113,
0.6881592273712158,
0.1049056202173233
],
[
0.12941810488700867,
-0.07671821862459183,
0.3452044725418091
],
[
-0.02305608056485653,
0.460487425327301,
-0.15658363699913025
],
[
-0.1270575076341629,
0.04589866101741791,
1.0507608652114868
],
[
0.4268649220466614,
0.9334577918052673,
0.9733019471168518
],
[
-0.3441411554813385,
-1.165971040725708,
-0.04738811030983925
],
[
-0.253210186958313,
0.8368261456489563,
0.23096351325511932
],
[
-0.5888426899909973,
0.2546311616897583,
0.7429131865501404
],
[
0.026300959289073944,
-0.4156823456287384,
-0.3821813762187958
],
[
0.3592909276485443,
0.2847175598144531,
0.8653713464736938
],
[
0.12594443559646606,
-0.39119768142700195,
0.4091547131538391
],
[
-0.47292500734329224,
-0.34163200855255127,
0.04799395054578781
],
[
0.31413790583610535,
-0.20908355712890625,
-0.3123721778392792
],
[
0.5241206884384155,
0.3013794422149658,
0.6666227579116821
],
[
0.2017645537853241,
-0.2524740397930145,
-0.8892191052436829
],
[
-0.12234873324632645,
-0.7188880443572998,
0.03467626869678497
],
[
-0.25443577766418457,
0.2506195902824402,
-1.4021141529083252
],
[
1.070839285850525,
0.019684599712491035,
0.980548620223999
],
[
-0.5037240982055664,
1.3117386102676392,
-0.70832359790802
],
[
0.15509264171123505,
0.24710313975811005,
-0.4319067895412445
],
[
-1.0008114576339722,
0.5919479727745056,
-0.3302041292190552
],
[
-0.5421983003616333,
0.020413050428032875,
-0.5040582418441772
],
[
-0.6071271896362305,
0.5717961192131042,
-0.20570029318332672
]
]
| null | [
[
147.36766052246094,
-0.6440979838371277,
0.18602800369262695
],
[
-0.6440979838371277,
146.75889587402344,
0.37406399846076965
],
[
0.18602800369262695,
0.37406399846076965,
140.34756469726562
]
]
| true | null | null | -93.065369 | null | 0.934069 | 1.965155 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:18:25 | 3104452445485254345858724324916992797533149035496862275240270923172364037052759338351286611947389282037457375338551810726717119905966096574622814926225245 | PO_3104452445485254345858724 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter1_0_mp-134_elastic_B222_dist03_5_6"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 5532992550080757737492162282484238297376760468609527363052997275456780227377685885485166750590225769039271691909008958996752419675910390141617140697922739 | CO_5532992550080757737492162 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al64 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 64 | [
[
7.884712219238281,
0,
0
],
[
0,
8.231881141662598,
0
],
[
0,
1.117493987083435,
23.714622497558594
]
]
| [
[
2.0289809703826904,
3.642612934112549,
3.8385910987854004
],
[
2.804008960723877,
8.210824966430664,
14.52643871307373
],
[
3.4244959354400635,
4.964221000671387,
5.835576057434082
],
[
0.4816479980945587,
5.405797004699707,
15.911065101623535
],
[
1.343917965888977,
5.608736038208008,
23.582412719726562
],
[
3.45147705078125,
4.73358678817749,
14.18366813659668
],
[
6.846414089202881,
1.6744879484176636,
1.2305229902267456
],
[
1.2789160013198853,
4.582253932952881,
19.19174575805664
],
[
6.450838088989258,
6.921587944030762,
2.834892988204956
],
[
0.39874500036239624,
1.3231639862060547,
12.831104278564453
],
[
6.532238960266113,
6.535689830780029,
8.86459732055664
],
[
5.144908905029297,
7.373509883880615,
12.959970474243164
],
[
1.016497015953064,
6.7538862228393555,
1.306130051612854
],
[
3.6386609077453613,
6.535615921020508,
19.135730743408203
],
[
1.4011130332946777,
2.4331319332122803,
6.526144981384277
],
[
0.8807219862937927,
7.088428974151611,
20.811904907226562
],
[
4.471333026885986,
1.324313998222351,
3.0621979236602783
],
[
0.5658239722251892,
5.985260963439941,
4.313476085662842
],
[
1.5204010009765625,
9.014463424682617,
22.756479263305664
],
[
5.294118881225586,
6.888361930847168,
16.425790786743164
],
[
2.3111119270324707,
8.209776878356934,
5.445423126220703
],
[
6.949901103973389,
4.787103176116943,
12.116227149963379
],
[
5.326595783233643,
3.150468111038208,
7.177586078643799
],
[
2.3169379234313965,
8.362715721130371,
17.29467010498047
],
[
6.441249847412109,
2.518359899520874,
4.413148880004883
],
[
7.2273478507995605,
8.873268127441406,
15.648614883422852
],
[
1.0129799842834473,
0.32210099697113037,
3.145530939102173
],
[
4.248370170593262,
0.9553970098495483,
18.942907333374023
],
[
7.46340799331665,
4.717164039611816,
1.872846007347107
],
[
3.442418098449707,
4.836517810821533,
16.97732162475586
],
[
6.637578964233398,
8.46251106262207,
10.752161979675293
],
[
1.3087990283966064,
3.10103702545166,
14.602682113647461
],
[
5.517429828643799,
2.544814109802246,
10.737055778503418
],
[
7.130838871002197,
2.903351068496704,
22.13102912902832
],
[
5.511137962341309,
1.8190640211105347,
13.212198257446289
],
[
3.762938976287842,
0.22555199265480042,
0.6224420070648193
],
[
4.551559925079346,
4.183491230010986,
2.7714569568634033
],
[
6.4739789962768555,
8.414764404296875,
23.596071243286133
],
[
7.391049861907959,
4.08712911605835,
8.676896095275879
],
[
3.4515879154205322,
2.5381898880004883,
22.078384399414062
],
[
3.8504679203033447,
6.184697151184082,
8.657212257385254
],
[
7.2453718185424805,
8.277483940124512,
5.488583087921143
],
[
0.43382900953292847,
6.892559051513672,
13.746347427368164
],
[
7.709774017333984,
7.290626049041748,
18.35535430908203
],
[
7.43909215927124,
0.7285540103912354,
8.211116790771484
],
[
4.346920967102051,
3.699225902557373,
19.726415634155273
],
[
4.415658950805664,
1.6748809814453125,
16.100141525268555
],
[
6.468073844909668,
5.771059989929199,
21.24398422241211
],
[
6.058754920959473,
5.3289008140563965,
5.796257019042969
],
[
0.035927001386880875,
2.6827080249786377,
17.25935935974121
],
[
3.1694889068603516,
2.516213893890381,
12.177149772644043
],
[
3.3079519271850586,
5.65391206741333,
21.852075576782227
],
[
3.4185431003570557,
3.4685769081115723,
9.235541343688965
],
[
5.734984874725342,
4.0083231925964355,
15.270366668701172
],
[
1.037848949432373,
2.260370969772339,
9.742583274841309
],
[
6.3781328201293945,
4.7970051765441895,
18.323482513427734
],
[
4.150883197784424,
5.245614051818848,
11.107098579406738
],
[
5.925983905792236,
1.06830894947052,
20.86616325378418
],
[
1.3833409547805786,
6.294012069702148,
10.729823112487793
],
[
1.9328269958496094,
2.0994129180908203,
1.558845043182373
],
[
1.373453974723816,
6.5070390701293945,
7.258238792419434
],
[
1.0338280200958252,
1.2004499435424805,
19.64483642578125
],
[
3.460994005203247,
8.42367935180664,
11.024974822998047
],
[
4.546175003051758,
3.009860038757324,
0.0949539989233017
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12399857709130652497690505975372613037578556963219236031683497878043137993218917549736419953161375045142086512192673776191619209776807085495089291247592383 | 1 | VASP | DFT-PBE | null | [
[
-0.25793975591659546,
-0.11931859701871872,
0.10546994209289551
],
[
0.12678171694278717,
-0.010343460366129875,
-0.2999647855758667
],
[
-0.5121728777885437,
-0.028589800000190735,
0.15114980936050415
],
[
0.025824550539255142,
-0.20289309322834015,
0.616637110710144
],
[
-0.1259942352771759,
-0.4447825849056244,
-0.13755276799201965
],
[
-0.2132241129875183,
0.4062303304672241,
-0.5730170011520386
],
[
0.17135076224803925,
0.16291570663452148,
0.32324665784835815
],
[
0.13862308859825134,
0.01267778966575861,
-0.1485016942024231
],
[
-0.8392003178596497,
0.7924695611000061,
-0.13165916502475739
],
[
0.1916619837284088,
-0.19942206144332886,
-0.2837162911891937
],
[
0.1398874670267105,
-0.043428558856248856,
-0.04227808862924576
],
[
0.1313258558511734,
-0.8526374101638794,
0.31686264276504517
],
[
0.3292890191078186,
0.26934006810188293,
-0.03300891071557999
],
[
-0.03265076130628586,
-0.1895708441734314,
0.29014530777931213
],
[
-0.0757705494761467,
0.1869087964296341,
0.11610677093267441
],
[
0.43743306398391724,
-0.5347708463668823,
0.5947670340538025
],
[
-0.3007216453552246,
-0.34654930233955383,
-0.08533348888158798
],
[
0.49377480149269104,
-0.24758239090442657,
0.3900115489959717
],
[
-0.3275567889213562,
0.2677943706512451,
-0.6960467100143433
],
[
0.10379570722579956,
0.14987966418266296,
0.022612469270825386
],
[
0.17495018243789673,
0.04042264074087143,
-0.11526212096214294
],
[
-0.0938725471496582,
0.1812138557434082,
-0.03867492824792862
],
[
-0.09993670880794525,
-0.37463828921318054,
0.08279390633106232
],
[
-0.3360093832015991,
-0.18805378675460815,
-0.2244168072938919
],
[
0.26280084252357483,
0.3737776577472687,
0.10223282873630524
],
[
-0.09182620048522949,
-0.16991597414016724,
-0.2743016481399536
],
[
-0.4122537672519684,
0.28709229826927185,
0.5488033890724182
],
[
-0.27896058559417725,
0.2660486400127411,
-0.36372020840644836
],
[
-0.4976261854171753,
-1.5211840867996216,
0.3580528795719147
],
[
-0.19054129719734192,
-0.24084864556789398,
0.12689393758773804
],
[
0.40002644062042236,
-0.3873608410358429,
0.5956647396087646
],
[
-0.057638369500637054,
-0.1958141028881073,
0.18783840537071228
],
[
0.15947340428829193,
0.9189104437828064,
-0.8216130137443542
],
[
0.32903122901916504,
0.6525954008102417,
0.39281100034713745
],
[
0.3790316879749298,
-0.009100089780986309,
1.0960421562194824
],
[
0.40678635239601135,
-0.4211256802082062,
0.47702154517173767
],
[
0.4656400680541992,
-0.027392610907554626,
0.0002863100089598447
],
[
-0.030415499582886696,
0.18341903388500214,
-0.1701100468635559
],
[
0.11798839271068573,
0.04467504844069481,
-0.14445944130420685
],
[
-0.18850405514240265,
0.1282217800617218,
-1.0910054445266724
],
[
-0.4595949649810791,
0.1554899364709854,
-0.4323570728302002
],
[
-0.0855133906006813,
-0.03432296961545944,
0.05427096039056778
],
[
-0.24406348168849945,
0.05275354161858559,
-0.481561541557312
],
[
-0.23530235886573792,
-0.16405121982097626,
-0.5618722438812256
],
[
0.04995349049568176,
0.2520250678062439,
-0.661566972732544
],
[
-0.22516295313835144,
0.08529412001371384,
0.05026094987988472
],
[
0.07014788687229156,
-0.021146029233932495,
0.09019839018583298
],
[
-0.3704005777835846,
-0.37026894092559814,
0.10477708280086517
],
[
0.6081051826477051,
0.2771376371383667,
-0.16821974515914917
],
[
0.13655127584934235,
0.26373860239982605,
0.053913481533527374
],
[
-0.9468193054199219,
0.7651029825210571,
0.15549565851688385
],
[
0.49335208535194397,
-0.19605639576911926,
-0.6957194805145264
],
[
-0.24946171045303345,
-0.26093921065330505,
-0.35413867235183716
],
[
0.6926106810569763,
0.009028090164065361,
0.35913562774658203
],
[
0.37411943078041077,
-0.19728080928325653,
0.5601794719696045
],
[
-0.011551049537956715,
0.18518848717212677,
-0.3217219114303589
],
[
0.2781412601470947,
0.06056486815214157,
0.971600353717804
],
[
0.11722473055124283,
-0.6381153464317322,
0.02773457020521164
],
[
-0.21256467700004578,
0.05273040011525154,
-0.11187484860420227
],
[
0.0719166025519371,
0.7903332710266113,
-0.5723960995674133
],
[
-0.2950970530509949,
-0.2667730450630188,
0.3870055377483368
],
[
0.1322440803050995,
0.8168702125549316,
0.01632636971771717
],
[
-0.008784770034253597,
-0.5912684202194214,
-0.3415374159812927
],
[
0.2973138391971588,
0.4046335518360138,
0.6512615084648132
]
]
| null | [
[
-59.58047866821289,
3.5225119590759277,
4.377562046051025
],
[
3.5225119590759277,
-51.873565673828125,
0.16729800403118134
],
[
4.377562046051025,
0.16729800403118134,
-57.40523147583008
]
]
| true | null | null | -211.285965 | null | 0.586015 | 1.640072 | {"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 | 2024-08-16T14:27:23 | 9094658952159847090279351481645186292792850562206205466954752730667280051752532664516025798593273384259319139958009229655747037987837941604211834376195926 | PO_9094658952159847090279351 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter1_8_mp-1239196_elastic_B222_dist03_9_2"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 7590373635034228007074000273176364093927708081200320779334290999667284197616465970193023702413885740750892939344501565639375806551510086213800974757628467 | CO_7590373635034228007074000 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
7.350852966308594,
0,
0
],
[
0,
7.350852966308594,
0
],
[
0,
0,
7.350852966308594
]
]
| [
[
0.23915599286556244,
0.2460470050573349,
0.249549999833107
],
[
0.2253420054912567,
0.17886599898338318,
4.118210792541504
],
[
0.20701099932193756,
4.056632041931152,
0.22394399344921112
],
[
0.052682001143693924,
4.128779888153076,
4.033355236053467
],
[
4.097334861755371,
0.23474599421024323,
0.24033600091934204
],
[
4.015343189239502,
0.12192799896001816,
4.099891185760498
],
[
4.127726078033447,
4.141438007354736,
0.12442400306463242
],
[
4.071310043334961,
4.129687786102295,
4.0639801025390625
],
[
0.13936500251293182,
2.0504419803619385,
2.040570020675659
],
[
0.24833600223064423,
2.113023042678833,
5.948246955871582
],
[
0.22219300270080566,
5.963916778564453,
2.102121114730835
],
[
0.24765099585056305,
5.890242099761963,
5.955935001373291
],
[
4.113067150115967,
2.0501511096954346,
2.1344430446624756
],
[
4.035275936126709,
2.070713996887207,
5.981860160827637
],
[
4.06544303894043,
6.023656845092773,
2.1194369792938232
],
[
4.040956020355225,
6.010470867156982,
5.944379806518555
],
[
2.1081790924072266,
0.1477919965982437,
2.0724871158599854
],
[
2.073354959487915,
0.20212799310684204,
5.987477779388428
],
[
2.0776360034942627,
4.096117973327637,
2.039139986038208
],
[
2.0447440147399902,
4.0865020751953125,
6.0333380699157715
],
[
5.941944122314453,
0.18593500554561615,
2.0997700691223145
],
[
5.921313762664795,
0.24137400090694427,
5.895094871520996
],
[
6.043673992156982,
4.044552803039551,
2.079948902130127
],
[
5.91868782043457,
4.063130855560303,
5.995458126068115
],
[
2.0317630767822266,
2.058260917663574,
0.15554900467395782
],
[
2.1087119579315186,
2.1099259853363037,
4.048765182495117
],
[
2.088512897491455,
5.911301136016846,
0.21273699402809143
],
[
2.114748954772949,
6.0140910148620605,
4.07308292388916
],
[
5.928986072540283,
2.0870749950408936,
0.16391299664974213
],
[
5.994047164916992,
2.0905261039733887,
4.072503089904785
],
[
5.904987812042236,
5.927364826202393,
0.2784940004348755
],
[
5.902610778808594,
5.984736919403076,
4.065070152282715
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12896777232130429737872799283065265866881955912046187554458481541801348593945423837789046733788689095283737878979712749886491407477606830965506540609976299 | 1 | VASP | DFT-PBE | null | [
[
1.3777236938476562,
1.4535982608795166,
1.4911400079727173
],
[
2.2865376472473145,
2.6646981239318848,
-1.2793453931808472
],
[
2.0679659843444824,
-0.7727952599525452,
2.266625165939331
],
[
3.3701746463775635,
-1.0614285469055176,
0.10988295823335648
],
[
-1.1720807552337646,
2.1549065113067627,
2.0982465744018555
],
[
-0.2334134429693222,
3.5199332237243652,
-1.0163332223892212
],
[
-1.7830095291137695,
-1.424047827720642,
3.015739679336548
],
[
-0.6402856707572937,
-1.0052461624145508,
-0.4868451952934265
],
[
2.5998427867889404,
0.7757505774497986,
1.2324100732803345
],
[
1.56527578830719,
0.7039183378219604,
-2.7255289554595947
],
[
2.236553907394409,
-2.374190330505371,
0.8632763624191284
],
[
1.111122965812683,
-1.4971773624420166,
-2.062093734741211
],
[
-0.8704239726066589,
1.0329077243804932,
0.29970914125442505
],
[
-0.7409534454345703,
0.996411144733429,
-2.2710373401641846
],
[
-0.6389203071594238,
-2.9248383045196533,
0.29807499051094055
],
[
-0.5458253026008606,
-2.7874724864959717,
-1.7654474973678589
],
[
0.41935455799102783,
2.715038299560547,
0.7446686029434204
],
[
0.8863635659217834,
2.2693116664886475,
-2.5699923038482666
],
[
0.7872933745384216,
-0.9741465449333191,
1.0367544889450073
],
[
1.2846710681915283,
-1.105705738067627,
-2.9944190979003906
],
[
-2.0797500610351562,
2.691915512084961,
1.015840768814087
],
[
-1.5509806871414185,
1.6653109788894653,
-1.1817370653152466
],
[
-3.2267870903015137,
-0.4397352933883667,
0.3919079303741455
],
[
-1.6068743467330933,
-0.5925506353378296,
-3.2003707885742188
],
[
1.6001044511795044,
1.1246947050094604,
2.8983993530273438
],
[
0.2637646496295929,
0.6060267686843872,
-0.5945143699645996
],
[
1.0038189888000488,
-1.6232223510742188,
2.5390961170196533
],
[
-0.023899100720882416,
-2.9698586463928223,
-0.5713613033294678
],
[
-2.174694538116455,
0.7360036969184875,
2.477583408355713
],
[
-2.2083897590637207,
0.42565417289733887,
-0.580086886882782
],
[
-1.409725308418274,
-1.6202815771102905,
1.151729941368103
],
[
-1.954586386680603,
-2.363417863845825,
-0.6320275664329529
]
]
| null | [
[
121.58816528320312,
0.17658600211143494,
-0.390872985124588
],
[
0.17658600211143494,
120.81548309326172,
0.23296299576759338
],
[
-0.390872985124588,
0.23296299576759338,
120.99309539794922
]
]
| true | null | null | -98.3302 | null | 2.934848 | 3.781762 | {"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 | 2024-08-16T14:13:41 | 10072475357665475046512005473649920719989228588321987664976997776170385083227739019721171631524950500167712210647904932067301640919678285990124195140534156 | PO_1007247535766547504651200 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T960_0_mp-134_elastic_2"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 286894547638049379256087572364504481290100574338937624040351955456281241012165275770142861356180359603647499228391529630597891178015358932808084351252148 | CO_2868945476380493792560875 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al64 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 64 | [
[
7.175087928771973,
0,
0
],
[
0,
7.175087928771973,
0
],
[
0,
0,
32.186431884765625
]
]
| [
[
0.16067799925804138,
2.010118007659912,
3.1626360416412354
],
[
0.20217099785804749,
1.974694013595581,
15.561858177185059
],
[
0.24136100709438324,
5.668008804321289,
3.145643949508667
],
[
0.26034098863601685,
5.642701148986816,
15.471855163574219
],
[
3.9448490142822266,
1.9499119520187378,
3.07614803314209
],
[
3.978667974472046,
2.0349318981170654,
15.44742202758789
],
[
3.9383010864257812,
5.789795875549316,
2.99719500541687
],
[
3.891007900238037,
5.734800815582275,
15.403219223022461
],
[
1.9504040479660034,
0.140501007437706,
3.194195032119751
],
[
1.9649369716644287,
0.048788998275995255,
15.588319778442383
],
[
1.9732129573822021,
3.903064012527466,
3.1176929473876953
],
[
2.0391249656677246,
3.953001022338867,
15.468337059020996
],
[
5.643229007720947,
0.27394700050354004,
3.0459139347076416
],
[
5.63849401473999,
0.2659189999103546,
15.458084106445312
],
[
5.813233852386475,
3.9077789783477783,
2.9821529388427734
],
[
5.729948997497559,
4.004612922668457,
15.421676635742188
],
[
1.970770001411438,
1.9247440099716187,
1.1141799688339233
],
[
1.9685089588165283,
1.8809139728546143,
13.695281982421875
],
[
1.8868999481201172,
5.817216873168945,
1.1610770225524902
],
[
2.0441370010375977,
5.7627458572387695,
13.592223167419434
],
[
5.7913899421691895,
1.9403849840164185,
1.1528120040893555
],
[
5.827392101287842,
2.0275681018829346,
13.584027290344238
],
[
5.874847888946533,
5.80454683303833,
1.088791012763977
],
[
5.821465969085693,
5.9198689460754395,
13.494643211364746
],
[
7.121776103973389,
0.12805700302124023,
5.046237945556641
],
[
0.08313900232315063,
0.10845299810171127,
17.36043930053711
],
[
0.08493699878454208,
3.96366810798645,
5.021308898925781
],
[
0.08663299679756165,
3.9557669162750244,
17.35712242126465
],
[
3.9622530937194824,
0.07001300156116486,
5.01350212097168
],
[
3.919395923614502,
0.07889500260353088,
17.377567291259766
],
[
3.9590399265289307,
3.930691957473755,
4.9407958984375
],
[
3.9725821018218994,
3.9697539806365967,
17.28951644897461
],
[
1.9886460304260254,
0.235944002866745,
9.201620101928711
],
[
1.9443479776382446,
0.15949299931526184,
21.513656616210938
],
[
1.965522050857544,
4.0036139488220215,
9.361454010009766
],
[
1.999122977256775,
3.858475923538208,
21.688291549682617
],
[
5.648902893066406,
0.2820259928703308,
9.320758819580078
],
[
5.672910213470459,
0.2826080024242401,
21.689437866210938
],
[
5.828239917755127,
3.910649061203003,
9.393178939819336
],
[
5.74478816986084,
3.868741989135742,
21.729814529418945
],
[
0.14173999428749084,
2.0112218856811523,
9.146814346313477
],
[
0.16544300317764282,
1.9502309560775757,
21.499820709228516
],
[
0.2424049973487854,
5.641180038452148,
9.339266777038574
],
[
0.27145400643348694,
5.616026878356934,
21.639720916748047
],
[
4.019482135772705,
1.9984740018844604,
9.286456108093262
],
[
3.9238839149475098,
1.9995230436325073,
21.760549545288086
],
[
3.9408750534057617,
5.784808158874512,
9.422099113464355
],
[
3.8910770416259766,
5.866589069366455,
21.777860641479492
],
[
0.03504300117492676,
0.08054599910974503,
7.38738489151001
],
[
0.012761999852955341,
7.139105796813965,
19.651813507080078
],
[
0.06336600333452225,
3.901724100112915,
7.369060039520264
],
[
0.06231300160288811,
4.008967876434326,
19.722259521484375
],
[
3.939894914627075,
0.014534000307321548,
7.353241920471191
],
[
3.898715019226074,
0.0825209990143776,
19.742633819580078
],
[
3.9217350482940674,
3.9808640480041504,
7.4888811111450195
],
[
3.959697961807251,
3.9167261123657227,
19.82444953918457
],
[
2.033761978149414,
2.053925037384033,
11.102860450744629
],
[
1.9540150165557861,
1.9078220129013062,
23.52290916442871
],
[
1.993589997291565,
5.866782188415527,
11.161699295043945
],
[
1.972267985343933,
5.86327600479126,
23.626192092895508
],
[
5.907098770141602,
1.916875958442688,
11.216156005859375
],
[
5.811089038848877,
1.9765210151672363,
23.62287712097168
],
[
5.816903114318848,
5.831140041351318,
11.209506034851074
],
[
5.8919548988342285,
5.811371803283691,
23.676345825195312
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1538534902856464056878992312394983199332746289569858297694168118673845310413907309453414726955208945028536520396689035276395601598677480619482047182494483 | 1 | VASP | DFT-PBE | null | [
[
1.3948066234588623,
0.004823179915547371,
0.814807116985321
],
[
0.9268831014633179,
0.9648234844207764,
0.6648955345153809
],
[
-0.31442806124687195,
0.23475152254104614,
0.18109819293022156
],
[
-0.5523486733436584,
-0.012802209705114365,
-0.5173656940460205
],
[
-1.3038612604141235,
1.1083793640136719,
0.07884304225444794
],
[
-1.2766749858856201,
0.6209086775779724,
0.1885080486536026
],
[
-0.7198048830032349,
-1.6985372304916382,
-0.8951002359390259
],
[
0.16284112632274628,
-0.8995049595832825,
-0.87214595079422
],
[
0.7120712995529175,
1.5581306219100952,
0.9398942589759827
],
[
1.0394086837768555,
2.2954235076904297,
0.6910577416419983
],
[
0.8824101090431213,
-0.6250725388526917,
-0.20774748921394348
],
[
0.43007275462150574,
-1.30852210521698,
0.08823598921298981
],
[
0.6711342930793762,
-0.4834458529949188,
0.12897354364395142
],
[
0.15466980636119843,
-0.2759515941143036,
-0.004924499895423651
],
[
-1.8209761381149292,
-0.309367299079895,
-0.7116951942443848
],
[
-0.9868051409721375,
-1.1760330200195312,
-1.1621613502502441
],
[
-0.1445293128490448,
-0.12556111812591553,
-0.19593515992164612
],
[
0.1195540577173233,
0.09248904138803482,
-0.5712838172912598
],
[
0.0773264616727829,
-0.16219425201416016,
-1.1236222982406616
],
[
-0.044442590326070786,
-0.24691243469715118,
-0.2781619429588318
],
[
-0.03395910933613777,
0.18445740640163422,
-1.4577751159667969
],
[
-0.20196355879306793,
0.23413974046707153,
0.6133611798286438
],
[
0.018009759485721588,
-0.04254297912120819,
-1.09833824634552
],
[
-0.20249727368354797,
-0.30885326862335205,
1.6122440099716187
],
[
0.26734787225723267,
0.23026986420154572,
-0.4412561058998108
],
[
0.20022544264793396,
0.31529247760772705,
-0.9082091450691223
],
[
0.23588016629219055,
-0.1658399999141693,
-0.5238410234451294
],
[
0.452694296836853,
-0.34180372953414917,
-0.5535184741020203
],
[
-0.033353690057992935,
0.39798229932785034,
-0.7689357399940491
],
[
-0.03420928120613098,
0.4099191725254059,
-0.7953024506568909
],
[
0.1093936413526535,
0.04333131015300751,
-0.060184329748153687
],
[
-0.10943622142076492,
-0.10950511693954468,
0.3416745662689209
],
[
0.500078558921814,
0.8471733331680298,
-0.788488507270813
],
[
0.37864062190055847,
1.289625644683838,
-0.8545106649398804
],
[
1.2502821683883667,
-1.4362276792526245,
-0.4317566156387329
],
[
0.6247909665107727,
-0.3687790632247925,
-0.0059584700502455235
],
[
0.5169840455055237,
-0.6926410794258118,
-0.12557481229305267
],
[
0.23801246285438538,
-0.6493768095970154,
-0.3019544780254364
],
[
-2.153717279434204,
-0.4185172915458679,
0.9001772999763489
],
[
-1.0946221351623535,
0.09535730630159378,
0.8440842628479004
],
[
1.6939417123794556,
0.2711572051048279,
-0.4408208727836609
],
[
1.1693990230560303,
0.8288376331329346,
-0.8166695237159729
],
[
0.10101716220378876,
1.1789027452468872,
-0.4959740936756134
],
[
-0.398909330368042,
0.23046739399433136,
0.2534150183200836
],
[
-1.4817391633987427,
1.2232414484024048,
-0.07637762278318405
],
[
-0.8503057956695557,
0.34409230947494507,
-0.2981397211551666
],
[
-0.7232248783111572,
-1.468464732170105,
0.5259951949119568
],
[
-0.14121252298355103,
-2.015958786010742,
0.8271918892860413
],
[
0.4203982651233673,
0.028708120808005333,
0.6296612620353699
],
[
0.003104190109297633,
0.08454403281211853,
1.2368534803390503
],
[
0.43689900636672974,
0.12422244995832443,
0.8870635032653809
],
[
0.2648559808731079,
-0.22863037884235382,
0.3972547948360443
],
[
-0.10346046835184097,
0.2920808792114258,
1.2498815059661865
],
[
0.15669184923171997,
0.4561701714992523,
0.4793831408023834
],
[
0.04768726974725723,
0.0382891409099102,
0.041153378784656525
],
[
-0.06312008202075958,
0.14571170508861542,
0.10629244148731232
],
[
-0.1225428432226181,
-0.15061506628990173,
0.4398053288459778
],
[
-0.41481903195381165,
-0.277448445558548,
0.6754199862480164
],
[
0.1108851283788681,
-0.05337436869740486,
0.3783159852027893
],
[
-0.16153539717197418,
0.004615200217813253,
0.9233822822570801
],
[
-0.19270074367523193,
0.2470265030860901,
-0.5214490294456482
],
[
0.2813332676887512,
0.055508341640233994,
1.1150412559509277
],
[
-0.2783866822719574,
-0.3352494537830353,
-0.9092269539833069
],
[
-0.09019920229911804,
-0.09321720898151398,
0.9603477716445923
]
]
| null | [
[
91.79071807861328,
3.116034984588623,
-1.8505209684371948
],
[
3.116034984588623,
93.33403778076172,
-1.386301040649414
],
[
-1.8505209684371948,
-1.386301040649414,
87.41722869873047
]
]
| true | null | null | -202.401291 | null | 1.100682 | 2.612834 | {"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 | 2024-08-16T14:24:23 | 849101516652222326869436006116199891129387893303546153737765553309423448640014438344213896668589898301796487618855826721864799444812894508493952831587478 | PO_8491015166522223268694360 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter0_T960_8_mp-1239196_elastic_0"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 4971874794407699041238789830065138575166689694884380846765249215526020910199627000596172903177338511408935650901469896378264488920327547986931114241920504 | CO_4971874794407699041238789 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
2.6000030040740967,
-4.5033369064331055,
-1.3510010242462158
],
[
2.6000030040740967,
4.5033369064331055,
1.3510010242462158
],
[
0,
0,
16.920513153076172
]
]
| [
[
0.08074399828910828,
0.0782100036740303,
4.730110168457031
],
[
0.11576999723911285,
0.030703000724315643,
14.003763198852539
],
[
1.6911159753799438,
2.41641902923584,
4.886128902435303
],
[
1.6495840549468994,
2.406064033508301,
14.181106567382812
],
[
1.7354869842529297,
-2.3544769287109375,
4.569055080413818
],
[
1.7622740268707275,
-2.314897060394287,
13.742914199829102
],
[
2.843130111694336,
0.06861499696969986,
4.6980109214782715
],
[
2.8833529949188232,
0.03710399940609932,
14.007875442504883
],
[
1.496701955795288,
-0.7420060038566589,
7.020532131195068
],
[
1.5174239873886108,
-0.7263950109481812,
15.9500150680542
],
[
2.6723310947418213,
1.649459958076477,
7.152170181274414
],
[
2.9357810020446777,
1.7150709629058838,
16.26947784423828
],
[
2.9292259216308594,
-3.0710320472717285,
6.626313209533691
],
[
3.0129480361938477,
-2.9687769412994385,
-0.2086939960718155
],
[
4.325130939483643,
-0.5912659764289856,
6.8119587898254395
],
[
4.242726802825928,
-0.8025500178337097,
16.136247634887695
],
[
2.6767220497131348,
-4.132688999176025,
15.440910339355469
],
[
0.018198000267148018,
0.030368000268936157,
9.3215970993042
],
[
3.8192179203033447,
-2.2210099697113037,
15.234809875488281
],
[
1.4732969999313354,
2.3705899715423584,
9.590181350708008
],
[
3.805510997772217,
2.100069999694824,
1.367859959602356
],
[
1.5020190477371216,
-2.2851169109344482,
9.052940368652344
],
[
2.869615077972412,
0.02106500044465065,
0.4015420079231262
],
[
2.849052906036377,
0.06841199845075607,
9.355866432189941
],
[
1.5856870412826538,
0.8675050139427185,
2.5532948970794678
],
[
1.524338960647583,
0.8809000253677368,
11.658669471740723
],
[
2.868690013885498,
3.286837100982666,
2.7264370918273926
],
[
2.8673579692840576,
3.1149139404296875,
12.016109466552734
],
[
2.669748067855835,
-1.5207469463348389,
2.2636430263519287
],
[
2.6878650188446045,
-1.5538009405136108,
11.476066589355469
],
[
4.291353225708008,
0.5840629935264587,
2.6066908836364746
],
[
4.317526817321777,
0.6814640164375305,
11.866822242736816
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4030718324560140407469195353832598884086415101290917685008798104082369545277124291523227303513294667735523176621648269842452614701961633675016514701019628 | 1 | VASP | DFT-PBE | null | [
[
2.8835337162017822,
-0.2619415819644928,
-0.06078670918941498
],
[
2.090729236602783,
0.05520733818411827,
-0.32386186718940735
],
[
3.0186057090759277,
-1.2075998783111572,
2.9547083377838135
],
[
3.2352981567382812,
-1.4066497087478638,
1.5375277996063232
],
[
2.6498777866363525,
1.7495434284210205,
-3.119222640991211
],
[
6.400216579437256,
2.838869571685791,
-7.0316386222839355
],
[
-1.051125168800354,
-0.305609792470932,
0.5343336462974548
],
[
-0.7510190606117249,
0.7049664258956909,
-1.158567190170288
],
[
1.6309932470321655,
-0.09170124679803848,
-0.6785732507705688
],
[
3.4692680835723877,
0.6362781524658203,
-10.09439468383789
],
[
-2.433696985244751,
-1.0311846733093262,
2.6831610202789307
],
[
3.518977642059326,
-1.2388408184051514,
-2.631815195083618
],
[
-1.0107917785644531,
4.881772518157959,
-7.538657188415527
],
[
3.8517444133758545,
7.374185085296631,
12.508981704711914
],
[
-1.969685435295105,
3.294492721557617,
-2.110386848449707
],
[
-2.839447259902954,
-2.010735511779785,
-2.775371789932251
],
[
2.175905466079712,
6.995380401611328,
-3.039669990539551
],
[
-0.4246165156364441,
0.046732161194086075,
0.13520540297031403
],
[
-9.6777925491333,
-3.6698403358459473,
-16.055559158325195
],
[
1.2431353330612183,
-1.7875235080718994,
5.562899112701416
],
[
-8.320429801940918,
-1.418269157409668,
-0.25295618176460266
],
[
1.1754984855651855,
1.8876885175704956,
-5.03525972366333
],
[
-2.4465906620025635,
-1.3447504043579102,
11.023883819580078
],
[
-1.5054233074188232,
-0.09478955715894699,
-0.11633860319852829
],
[
5.702436923980713,
-2.6769328117370605,
6.822208881378174
],
[
1.0657230615615845,
-0.552565336227417,
0.6148900389671326
],
[
-2.3961293697357178,
0.7524159550666809,
6.711426734924316
],
[
-0.8714012503623962,
-4.815106391906738,
7.808433532714844
],
[
-2.983901023864746,
-0.12122776359319687,
-1.7092632055282593
],
[
-2.4423463344573975,
1.2980209589004517,
-2.8925745487213135
],
[
-1.440647006034851,
-5.200917720794678,
5.512208938598633
],
[
-1.5469480752944946,
-3.279339075088501,
2.215067148208618
]
]
| null | [
[
192.00942993164062,
7.8439178466796875,
-4.855580806732178
],
[
7.8439178466796875,
193.17787170410156,
-18.314062118530273
],
[
-4.855580806732178,
-18.314062118530273,
209.29112243652344
]
]
| true | null | null | -51.98061 | null | 5.96229 | 19.102575 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:51:00 | 168340061596451003878491679212331765370698296936148188019202689927246312534430754076501557733917631193704730565747446772913435711728836411002523995668926 | PO_1683400615964510038784916 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T240_1_mp-1183144_elastic_14"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 1298665148119966750546397542804765047463584412069956631576849250111972733746960485475522605194055019840140332956855874180349827561042413866063562333097275 | CO_1298665148119966750546397 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al7 | Al | A | [
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 7 | [
[
3.9423561096191406,
0,
0
],
[
0,
3.9423561096191406,
0
],
[
0,
0,
12.379396438598633
]
]
| [
[
0.9145789742469788,
2.5342020988464355,
2.7721428871154785
],
[
3.1244590282440186,
0.5120530128479004,
1.3644449710845947
],
[
2.780432939529419,
0.6643499732017517,
3.9670019149780273
],
[
3.407118082046509,
2.77999210357666,
10.566890716552734
],
[
1.3878790140151978,
0.5514730215072632,
8.753755569458008
],
[
3.309670925140381,
2.4447689056396484,
7.776240825653076
],
[
1.3079869747161865,
0.7270370125770569,
11.493143081665039
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 968248200563708531872984020812353805235550771720317711575980654419908336042584792259814409148219330930538279263980995651946633653203594948137251891950629 | 1 | VASP | DFT-PBE | null | [
[
0.010402330197393894,
0.05275576934218407,
-0.07723089307546616
],
[
0.04796738177537918,
-0.006615739781409502,
-0.6886640787124634
],
[
0.005074969958513975,
-0.02601606957614422,
0.13527536392211914
],
[
-0.14342300593852997,
-0.07028421014547348,
-0.014148830436170101
],
[
-0.02168283984065056,
-0.12695161998271942,
0.08148898184299469
],
[
-0.00865929014980793,
0.08475442975759506,
0.09302844107151031
],
[
0.11031416803598404,
0.09236837923526764,
0.4702499806880951
]
]
| null | [
[
-9.674038887023926,
0.05315899848937988,
0.010466000065207481
],
[
0.05315899848937988,
-9.355806350708008,
-0.05835200101137161
],
[
0.010466000065207481,
-0.05835200101137161,
-5.659460067749023
]
]
| true | null | null | -22.103132 | null | 0.264712 | 0.690364 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:39:34 | 8439761484131049890353398367461397958405945061536955111573432797530807329796727327314880591152098171132168804818863058172748937062478338582315299502222718 | PO_8439761484131049890353398 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter1_8_mp-1239196_vacancies_Vac_0_1"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 543689048438062929685350699912269190952800613297871018852721710491551582811452324761145300996801216059314558227115750158215456699278701975214759934620226 | CO_5436890484380629296853506 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al16 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 16 | [
[
5.861310005187988,
1.7583930492401123,
0
],
[
0,
5.861310005187988,
0
],
[
0,
0,
5.861310005187988
]
]
| [
[
0.2375819981098175,
0.14043299853801727,
0.19143399596214294
],
[
0.15975600481033325,
5.905930995941162,
3.283519983291626
],
[
0.3068549931049347,
3.287976026535034,
0.21215100586414337
],
[
0.1551620066165924,
3.283118963241577,
3.2510879039764404
],
[
3.26472806930542,
5.916015148162842,
0.07537700235843658
],
[
3.322688102722168,
5.950140953063965,
3.242825984954834
],
[
3.3278989791870117,
3.238517999649048,
0.03227199986577034
],
[
3.250938892364502,
3.2554750442504883,
3.247066020965576
],
[
1.6320849657058716,
1.6750160455703735,
1.6665019989013672
],
[
1.685534954071045,
1.6621249914169312,
4.862593173980713
],
[
1.6563119888305664,
4.8774847984313965,
1.6240400075912476
],
[
1.6205710172653198,
4.888681888580322,
4.7969207763671875
],
[
4.733623027801514,
1.687641978263855,
1.6975510120391846
],
[
4.573955059051514,
1.591271996498108,
4.775698184967041
],
[
4.737178802490234,
4.855896949768066,
1.6492819786071777
],
[
4.672551155090332,
4.811732769012451,
4.748260021209717
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7176152829695340149952008851738089643434877951087851875154355071371071853090466650697255526060843931390374680115857733303050738006819913498963058753125176 | 1 | VASP | DFT-PBE | null | [
[
4.814801216125488,
4.207264423370361,
0.9479849338531494
],
[
5.976093292236328,
3.0224366188049316,
0.5281649827957153
],
[
8.160627365112305,
1.1154130697250366,
0.4820273816585541
],
[
8.448872566223145,
0.7814827561378479,
-0.41110605001449585
],
[
-1.5691860914230347,
2.98136568069458,
3.7995545864105225
],
[
-1.9102970361709595,
1.8366053104400635,
-1.1574110984802246
],
[
-1.5100045204162598,
0.12099912762641907,
2.578782796859741
],
[
-0.6486204862594604,
-0.42857038974761963,
-0.8586448431015015
],
[
0.8709413409233093,
0.5080405473709106,
1.1279164552688599
],
[
0.45537033677101135,
0.6207380294799805,
-2.3113508224487305
],
[
1.4538638591766357,
-2.1547112464904785,
1.6294358968734741
],
[
1.603198528289795,
-3.676325559616089,
-2.9430718421936035
],
[
-8.147470474243164,
-0.7370560169219971,
-0.2995555102825165
],
[
-6.56657075881958,
-0.9969380497932434,
-1.786824107170105
],
[
-6.718385219573975,
-3.0427677631378174,
-0.10036341100931168
],
[
-4.713210582733154,
-4.157987117767334,
-1.2255865335464478
]
]
| null | [
[
96.02140808105469,
5.591893196105957,
-1.7179679870605469
],
[
5.591893196105957,
45.68121337890625,
1.4606250524520874
],
[
-1.7179679870605469,
1.4606250524520874,
97.72441101074219
]
]
| true | null | null | -36.592453 | null | 5.180084 | 8.494891 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:08:40 | 5214412290519607086745430102790562488628063085382020635768318643275732836288301002444962736174530922711333084814729022563654216568711536128134544925681504 | PO_5214412290519607086745430 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T960_2_mp-998860_elastic_9"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 12420963587496431099262725473902709031712212092225604387722341385891762606010720783062670489591160982114314977171748776367247234979016771328852553828031354 | CO_1242096358749643109926272 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al16 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 16 | [
[
5.861310005187988,
0,
0
],
[
0,
5.861310005187988,
0
],
[
0,
0,
5.861310005187988
]
]
| [
[
0.30490198731422424,
0.28313499689102173,
0.2816289961338043
],
[
0.3046579957008362,
0.2634490132331848,
3.203932046890259
],
[
0.28895801305770874,
3.1762421131134033,
0.29008200764656067
],
[
0.2778269946575165,
3.1934139728546143,
3.1981630325317383
],
[
3.2001430988311768,
0.2912740111351013,
0.2913399934768677
],
[
3.191796064376831,
0.26148200035095215,
3.197218894958496
],
[
3.210448980331421,
3.1677660942077637,
0.2883070111274719
],
[
3.2030060291290283,
3.1823248863220215,
3.187084913253784
],
[
1.7549489736557007,
1.7388670444488525,
1.7629810571670532
],
[
1.742393970489502,
1.7361069917678833,
4.632818222045898
],
[
1.7491110563278198,
4.624050140380859,
1.7349200248718262
],
[
1.7376079559326172,
4.611256122589111,
4.661139965057373
],
[
4.656362056732178,
1.7124799489974976,
1.7561049461364746
],
[
4.653724193572998,
1.7103580236434937,
4.636599063873291
],
[
4.650177001953125,
4.639204978942871,
1.7211920022964478
],
[
4.655056953430176,
4.645234107971191,
4.670574188232422
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10743409274129915401199213377436482771182627778273466241888583735270890055903089890856435456799483672292945317346456145331766260833730886577680897693593316 | 1 | VASP | DFT-PBE | null | [
[
-0.1808459758758545,
-0.19894437491893768,
-0.13248182833194733
],
[
-0.2955482006072998,
-0.37823009490966797,
-0.06913013011217117
],
[
-0.3283125162124634,
-0.1354180872440338,
-0.22623008489608765
],
[
-0.3355439007282257,
0.060435280203819275,
-0.01993509940803051
],
[
-0.1536477953195572,
-0.3167940676212311,
-0.3291856050491333
],
[
0.0302373506128788,
-0.3986932039260864,
0.08519495278596878
],
[
0.0364663302898407,
-0.03310554847121239,
-0.3104371130466461
],
[
0.2385302037000656,
0.21516919136047363,
0.20244160294532776
],
[
-0.22026483714580536,
-0.11676598340272903,
-0.16306060552597046
],
[
0.012181660160422325,
-0.0167838204652071,
0.3591303527355194
],
[
-0.06386744230985641,
0.3357080817222595,
-0.100987508893013
],
[
0.13635483384132385,
0.39569589495658875,
0.27373218536376953
],
[
0.354413241147995,
-0.024423059076070786,
-0.06460583955049515
],
[
0.2794860303401947,
0.0637497529387474,
0.2847123146057129
],
[
0.31889018416404724,
0.348134309053421,
0.06668148934841156
],
[
0.1715417057275772,
0.20024970173835754,
0.14421190321445465
]
]
| null | [
[
47.96547317504883,
0.09019000083208084,
0.07583799958229065
],
[
0.09019000083208084,
48.003143310546875,
0.06725899875164032
],
[
0.07583799958229065,
0.06725899875164032,
47.98430252075195
]
]
| true | null | null | -51.803963 | null | 0.38679 | 0.500097 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:37:54 | 12007728443238152006849228058495174364133663718552774732509966554991676242032785366882889933129645522067644018375600508900359361984598506955577750814078654 | PO_1200772844323815200684922 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T240_2_mp-998860_elastic_17"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 3862423640721980015031255234329095461834722673708234262462012880450049476101271968411504695339546002308301446462696643038826836576723222317553449403456538 | CO_3862423640721980015031255 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
3.714289903640747,
-4.948721885681152,
0
],
[
3.714289903640747,
4.948721885681152,
0
],
[
0,
0,
18.593969345092773
]
]
| [
[
3.7668800354003906,
-4.865255832672119,
4.698309898376465
],
[
3.754549026489258,
-4.873562812805176,
14.060752868652344
],
[
5.202566146850586,
-2.4065101146698,
4.6514787673950195
],
[
5.197253227233887,
-2.4401490688323975,
14.011650085449219
],
[
5.2030720710754395,
2.5419139862060547,
4.729907989501953
],
[
5.171795845031738,
2.5353660583496094,
14.03005599975586
],
[
2.9567489624023438,
0.019564000889658928,
4.7369160652160645
],
[
2.8972458839416504,
0.09375700354576111,
13.984674453735352
],
[
1.4952189922332764,
-0.7305690050125122,
6.940515041351318
],
[
1.4839860200881958,
-0.7591620087623596,
16.29376792907715
],
[
2.9496960639953613,
1.7085130214691162,
7.0080060958862305
],
[
2.856178045272827,
1.7046600580215454,
16.27691078186035
],
[
2.9513609409332275,
-3.3349521160125732,
6.983799934387207
],
[
2.939663887023926,
-3.246613025665283,
16.319313049316406
],
[
4.356371879577637,
-0.7602580189704895,
7.069001197814941
],
[
4.348793983459473,
-0.8313760161399841,
16.36893653869629
],
[
0.07336899638175964,
-0.015275999903678894,
0.09523800015449524
],
[
0.025947000831365585,
0.03173699975013733,
9.379438400268555
],
[
5.222222805023193,
-2.394105911254883,
18.593782424926758
],
[
5.173821926116943,
-2.4282310009002686,
9.325092315673828
],
[
5.17050313949585,
2.5097498893737793,
0.15119899809360504
],
[
5.249650955200195,
2.516166925430298,
9.311718940734863
],
[
2.8951539993286133,
0.08139599859714508,
0.009482000023126602
],
[
2.9211840629577637,
0.04943300038576126,
9.305298805236816
],
[
1.4560049772262573,
0.8982030153274536,
2.4019949436187744
],
[
1.4386789798736572,
0.8329790234565735,
11.693574905395508
],
[
2.861098051071167,
3.3984580039978027,
2.3743669986724854
],
[
2.859743118286133,
3.308237075805664,
11.66069507598877
],
[
2.9507250785827637,
-1.5365949869155884,
2.3952560424804688
],
[
2.944272994995117,
-1.6162229776382446,
11.700732231140137
],
[
4.302753925323486,
0.9323639869689941,
2.4246909618377686
],
[
4.389711856842041,
0.8743789792060852,
11.656254768371582
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9036149986611780379683892616435836514091894305582760863617175511283297713292416054430783080895490835965740442104896775167911314329615778427788944784669272 | 1 | VASP | DFT-PBE | null | [
[
-0.5075851082801819,
-0.06981413066387177,
-0.09732569754123688
],
[
-0.5854426026344299,
-0.08235661685466766,
-0.1266777664422989
],
[
-0.1556786447763443,
0.44862207770347595,
0.35299354791641235
],
[
-0.25113144516944885,
0.5983527302742004,
0.027082839980721474
],
[
-0.21268810331821442,
-0.49434196949005127,
-0.27757465839385986
],
[
-0.19583512842655182,
-0.44688671827316284,
-0.240150585770607
],
[
0.47927817702293396,
0.1080404594540596,
-0.16616618633270264
],
[
0.6179014444351196,
-0.1396992951631546,
0.006912610027939081
],
[
-0.5260978937149048,
-0.4037923514842987,
0.4266798496246338
],
[
-0.4344518482685089,
-0.43074843287467957,
0.24337513744831085
],
[
0.27508407831192017,
0.5656406879425049,
-0.014109649695456028
],
[
0.42695704102516174,
0.4304642677307129,
0.08665990084409714
],
[
0.026324890553951263,
-0.234974205493927,
0.08662588894367218
],
[
-0.023159990087151527,
-0.45066404342651367,
0.16909249126911163
],
[
0.5337130427360535,
-0.261734277009964,
-0.11068025976419449
],
[
0.4160538613796234,
0.053789179772138596,
-0.1781245470046997
],
[
-0.5471634864807129,
0.20722609758377075,
-0.12043444812297821
],
[
-0.4123065769672394,
-0.0684114471077919,
-0.08568078279495239
],
[
-0.21488836407661438,
0.29414236545562744,
0.017764989286661148
],
[
-0.16530343890190125,
0.3505665361881256,
-0.10527101904153824
],
[
-0.044195741415023804,
-0.4315386712551117,
-0.050179608166217804
],
[
-0.1684546172618866,
-0.3957950174808502,
0.1266327053308487
],
[
0.5000923871994019,
-0.010157969780266285,
0.1926015168428421
],
[
0.35581669211387634,
0.038519978523254395,
0.23912450671195984
],
[
-0.3889768123626709,
0.27784913778305054,
-0.1692027747631073
],
[
-0.3663664162158966,
0.2834862470626831,
-0.10599969327449799
],
[
0.07930266857147217,
0.3972315490245819,
-0.02731643058359623
],
[
0.10025002062320709,
0.48281919956207275,
0.05180935934185982
],
[
0.29550230503082275,
-0.49362713098526,
-0.03417462110519409
],
[
0.28331106901168823,
-0.40910080075263977,
-0.07434690743684769
],
[
0.46108120679855347,
0.15547731518745422,
-0.03914070874452591
],
[
0.34909725189208984,
0.13141387701034546,
-0.004829839803278446
]
]
| null | [
[
-26.211923599243164,
0.37780100107192993,
0.1222200021147728
],
[
0.37780100107192993,
-29.51215934753418,
0.24295400083065033
],
[
0.1222200021147728,
0.24295400083065033,
-24.12055206298828
]
]
| true | null | null | -111.031776 | null | 0.51932 | 0.788596 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:20:03 | 8832949006365271637917888899192519436620301919135456789927329914970398159875190730723036957474430491843782096216772746848277640838632150391095132522953967 | PO_8832949006365271637917888 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T240_1_mp-1183144_elastic_6"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 5809212949974229768648097749081125062846748041423956373747369611165106248060480395999131445581489754851825676824521651056407006969571454434852823767147508 | CO_5809212949974229768648097 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
3.714289903640747,
-4.948721885681152,
0
],
[
3.714289903640747,
4.948721885681152,
0
],
[
0,
0,
18.593969345092773
]
]
| [
[
3.6379969120025635,
4.81123685836792,
4.706161022186279
],
[
3.71091890335083,
-4.72951602935791,
13.813628196716309
],
[
5.194613933563232,
-2.502121925354004,
4.697980880737305
],
[
5.1555609703063965,
-2.391937017440796,
14.02008056640625
],
[
5.086918830871582,
2.542484998703003,
4.642636775970459
],
[
5.308908939361572,
2.757122039794922,
13.962541580200195
],
[
2.7443480491638184,
-0.04904799908399582,
4.593541145324707
],
[
3.0075089931488037,
-0.03218799829483032,
14.001477241516113
],
[
1.2608280181884766,
-0.9926210045814514,
7.116878032684326
],
[
1.4779800176620483,
-0.8136339783668518,
16.37502670288086
],
[
2.9655659198760986,
1.8942489624023438,
7.004222869873047
],
[
2.8533499240875244,
1.6168689727783203,
16.215234756469727
],
[
2.979918956756592,
-3.3718268871307373,
7.007990837097168
],
[
2.924494981765747,
-3.2834279537200928,
16.516834259033203
],
[
4.356688022613525,
-0.9547809958457947,
6.857604026794434
],
[
4.593441009521484,
-0.7974629998207092,
16.33147430419922
],
[
7.341279983520508,
0.07909200340509415,
0.03744500130414963
],
[
0.07470700144767761,
-0.05859699845314026,
9.494017601013184
],
[
5.200253963470459,
-2.373945951461792,
0.003008000086992979
],
[
5.090198040008545,
-2.336884021759033,
9.399336814880371
],
[
5.196803092956543,
2.5213370323181152,
0.20525799691677094
],
[
5.082208156585693,
2.450205087661743,
9.337044715881348
],
[
2.9467320442199707,
0.025217000395059586,
0.16954299807548523
],
[
2.9202170372009277,
-0.012965000234544277,
9.346245765686035
],
[
1.4502129554748535,
0.8526740074157715,
2.361314058303833
],
[
1.4743160009384155,
0.9443060159683228,
11.557385444641113
],
[
3.1092779636383057,
3.4789040088653564,
2.266252040863037
],
[
2.774261951446533,
3.5030179023742676,
11.70223617553711
],
[
2.993263006210327,
-1.690356969833374,
2.4009690284729004
],
[
3.046778917312622,
-1.471371054649353,
11.73962688446045
],
[
4.387287139892578,
0.8531510233879089,
2.3254458904266357
],
[
4.394753932952881,
0.9901859760284424,
11.674535751342773
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1716771341282953645328742618738285855950021768624893368264806171723679669656353412005789894621793638430373212583404533295459537248700018357308911034483421 | 1 | VASP | DFT-PBE | null | [
[
-0.5654995441436768,
0.4446614980697632,
0.14915229380130768
],
[
-0.3982996940612793,
-0.09997109323740005,
0.2829345166683197
],
[
-0.19513000547885895,
0.2936740517616272,
-0.20673401653766632
],
[
-0.08696562051773071,
0.33889955282211304,
-0.05440476909279823
],
[
-0.028001880273222923,
-0.8968068361282349,
-0.04774396866559982
],
[
-0.5749949216842651,
-1.143549919128418,
-0.040245141834020615
],
[
0.6842260956764221,
0.17629724740982056,
0.5559921860694885
],
[
0.5671863555908203,
0.7882201671600342,
0.16313649713993073
],
[
0.05432755872607231,
0.1932717263698578,
-0.34056341648101807
],
[
-0.2975194752216339,
-0.24325193464756012,
0.06017107889056206
],
[
0.1822660267353058,
-0.15569013357162476,
0.15516875684261322
],
[
0.341026246547699,
0.36563631892204285,
0.3449283540248871
],
[
-0.08390557765960693,
-0.4161396622657776,
0.05792997032403946
],
[
0.007018640171736479,
-0.14274650812149048,
-0.45656198263168335
],
[
0.03386424854397774,
0.29741230607032776,
0.2247655838727951
],
[
0.08315873146057129,
0.07879249006509781,
0.06261742860078812
],
[
-0.1484823226928711,
-0.0644722729921341,
0.03168432042002678
],
[
-0.5903602838516235,
0.3104498088359833,
-0.39753416180610657
],
[
-0.06351874023675919,
0.1752021312713623,
0.03145845979452133
],
[
-0.1988762468099594,
0.2616511881351471,
-0.4011693298816681
],
[
-0.25011005997657776,
-0.20336313545703888,
-0.13398632407188416
],
[
0.0991307869553566,
-0.6059808135032654,
0.3264535069465637
],
[
0.2870256006717682,
0.03598367050290108,
-0.6240110397338867
],
[
0.41542354226112366,
0.06204662099480629,
-0.39382871985435486
],
[
-0.47852590680122375,
0.45082423090934753,
-0.1122799664735794
],
[
-0.031028399243950844,
0.32292440533638,
0.49411332607269287
],
[
-0.21259759366512299,
-0.065665602684021,
0.14497074484825134
],
[
0.002938780002295971,
0.13174091279506683,
0.06433607637882233
],
[
0.42794477939605713,
-0.4164806604385376,
0.019366800785064697
],
[
0.32267120480537415,
-0.6071208715438843,
-0.453006386756897
],
[
0.3740026652812958,
0.1107526570558548,
0.3541775345802307
],
[
0.32159462571144104,
0.22278687357902527,
0.13875652849674225
]
]
| null | [
[
-27.58755111694336,
2.0755770206451416,
0.20745499432086945
],
[
2.0755770206451416,
-28.603548049926758,
-0.04837099835276604
],
[
0.20745499432086945,
-0.04837099835276604,
-24.727895736694336
]
]
| true | null | null | -111.01548 | null | 0.535572 | 1.280603 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:10:16 | 11636965267643904021705702225979470687312609914860128398498144452938755917830186299699639565918374705027431257902895669567534994006164881166532285664179217 | PO_1163696526764390402170570 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T960_1_mp-1183144_elastic_16"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 13078163033205355623587122592357856671269083410761204757477558641346923700185241777006726550474676366039440020231982541107260337337765621651634478461088470 | CO_1307816303320535562358712 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
2.6000030040740967,
-6.4333391189575195,
0
],
[
2.6000030040740967,
6.4333391189575195,
0
],
[
0,
0,
18.593969345092773
]
]
| [
[
0.26388001441955566,
0.14781899750232697,
4.7231879234313965
],
[
0.2327899932861328,
0.004428999964147806,
13.963794708251953
],
[
1.498391032218933,
2.6391348838806152,
4.6863298416137695
],
[
1.531059980392456,
2.609489917755127,
13.987031936645508
],
[
1.5114649534225464,
-2.4739370346069336,
4.714901924133301
],
[
1.5361440181732178,
-2.4420530796051025,
13.989781379699707
],
[
2.7744009494781494,
0.06730899959802628,
4.695521831512451
],
[
2.738379955291748,
0.023253999650478363,
14.015687942504883
],
[
1.5991090536117554,
-0.824176013469696,
6.996796131134033
],
[
1.6025359630584717,
-0.9288259744644165,
16.31096076965332
],
[
2.8967010974884033,
1.738644003868103,
7.04690408706665
],
[
2.9882290363311768,
1.8233239650726318,
16.305707931518555
],
[
2.8923110961914062,
-3.285191059112549,
6.990754127502441
],
[
2.8970980644226074,
-3.3092880249023438,
16.3134708404541
],
[
4.175193786621094,
-0.8130369782447815,
7.037740230560303
],
[
4.095043182373047,
-0.7169830203056335,
16.335126876831055
],
[
0.23108799755573273,
0.07811799645423889,
18.549293518066406
],
[
0.20164799690246582,
-0.04890400171279907,
9.440285682678223
],
[
1.3967729806900024,
2.556567907333374,
0.1077210009098053
],
[
1.5117340087890625,
2.493446111679077,
9.380513191223145
],
[
1.3894519805908203,
-2.488308906555176,
0.043421000242233276
],
[
1.482403039932251,
-2.4622790813446045,
9.305399894714355
],
[
2.748008966445923,
-0.03967000171542168,
0.04138600081205368
],
[
2.7232799530029297,
0.0664609968662262,
9.31662654876709
],
[
1.5565509796142578,
0.928587019443512,
2.3248579502105713
],
[
1.6786119937896729,
0.9686260223388672,
11.639668464660645
],
[
2.8759989738464355,
3.3409900665283203,
2.401937961578369
],
[
2.86017107963562,
3.4277400970458984,
11.659758567810059
],
[
2.9194319248199463,
-1.7010940313339233,
2.4135749340057373
],
[
2.944014072418213,
-1.6344389915466309,
11.70821475982666
],
[
4.1165289878845215,
0.8684489727020264,
2.4004108905792236
],
[
4.1539740562438965,
0.9931650161743164,
11.688447952270508
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6872837592228758033419769828985702859920917101462384333749289921443937597319843711814393811611771656850283154782581966858409009500594231211139931426676851 | 1 | VASP | DFT-PBE | null | [
[
-0.8371599912643433,
-0.04612354934215546,
0.05576746165752411
],
[
-0.8432807326316833,
0.12794463336467743,
-0.033988069742918015
],
[
0.20743726193904877,
0.23386290669441223,
-0.1748366802930832
],
[
0.07442217320203781,
0.13966019451618195,
-0.15246525406837463
],
[
-0.00989122036844492,
-0.2161622792482376,
0.1130770668387413
],
[
0.03758440911769867,
-0.6132968068122864,
0.05211390182375908
],
[
0.8769022822380066,
-0.009913000278174877,
-0.019261229783296585
],
[
1.0245444774627686,
0.2819174826145172,
-0.0795002281665802
],
[
-0.5479037761688232,
-0.13670997321605682,
0.04424025118350983
],
[
-1.1124355792999268,
0.08050402998924255,
0.007864139974117279
],
[
0.17709796130657196,
0.4837329089641571,
-0.1074380874633789
],
[
-0.14786672592163086,
0.39119234681129456,
0.11022395640611649
],
[
-0.2935146689414978,
-0.30945974588394165,
0.28573155403137207
],
[
-0.1246955469250679,
-0.28437724709510803,
0.07663021981716156
],
[
0.3434165120124817,
-0.022322969511151314,
-0.030712520703673363
],
[
0.9364028573036194,
-0.2064535915851593,
-0.20368286967277527
],
[
-0.8051453828811646,
0.0582645907998085,
0.15920725464820862
],
[
-0.766100287437439,
0.010773439891636372,
0.033746231347322464
],
[
0.24798071384429932,
0.4204541742801666,
-0.004233560059219599
],
[
-0.1750885546207428,
0.598324716091156,
-0.1390930563211441
],
[
0.15491452813148499,
-0.3929618000984192,
-0.11661369353532791
],
[
0.24733376502990723,
-0.48483434319496155,
-0.05722305178642273
],
[
0.8476547002792358,
0.1266501545906067,
0.17643575370311737
],
[
1.0527886152267456,
-0.17240406572818756,
0.03791290894150734
],
[
-0.5670390129089355,
-0.03267502039670944,
0.18913821876049042
],
[
-1.3359497785568237,
-0.05525078997015953,
0.3083142638206482
],
[
-0.22169959545135498,
0.34762558341026306,
-0.07131773233413696
],
[
-0.16901017725467682,
0.46986672282218933,
-0.0010449100518599153
],
[
0.049055859446525574,
-0.39515548944473267,
-0.11014583706855774
],
[
0.08891473710536957,
-0.35121387243270874,
-0.18647584319114685
],
[
0.5304298996925354,
-0.020959889516234398,
-0.19511820375919342
],
[
1.0599161386489868,
-0.02054261974990368,
0.032759759575128555
]
]
| null | [
[
7.008741855621338,
-0.07574699819087982,
-0.4167659878730774
],
[
-0.07574699819087982,
-10.886191368103027,
-0.2273149937391281
],
[
-0.4167659878730774,
-0.2273149937391281,
-2.21095609664917
]
]
| true | null | null | -112.463081 | null | 0.651716 | 1.372178 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:29:08 | 691434092859207429535520522029810958539524619693754546290278759874225964549834672967869291016787757530008886375642318427596348167442655493627199246137290 | PO_6914340928592074295355205 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T240_1_mp-1183144_elastic_16"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 6839820535560926186131299400785068302171308939866820580799063588967794077362116836892091637598786121534282185159194227919158594956224701409471127564841846 | CO_6839820535560926186131299 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
2.6000030040740967,
-3.7233359813690186,
0
],
[
2.6000030040740967,
5.2833380699157715,
0
],
[
0,
0,
16.920513153076172
]
]
| [
[
0.16456100344657898,
-0.010885000228881836,
4.677372932434082
],
[
0.10699299722909927,
-0.09539300203323364,
13.980083465576172
],
[
1.5892659425735474,
2.4033188819885254,
4.700717926025391
],
[
1.5375690460205078,
2.449518918991089,
13.93341064453125
],
[
3.967895030975342,
2.969465970993042,
4.686692237854004
],
[
3.974208116531372,
2.9543070793151855,
13.974695205688477
],
[
2.833937883377075,
0.1147100031375885,
4.691404819488525
],
[
2.765052080154419,
0.1479099988937378,
13.969417572021484
],
[
1.5691640377044678,
-0.8645989894866943,
7.06127405166626
],
[
1.5049389600753784,
-0.8078579902648926,
16.153676986694336
],
[
2.959902048110962,
1.6244299411773682,
7.059628009796143
],
[
2.9669880867004395,
1.6587460041046143,
16.12554359436035
],
[
2.799726963043213,
-3.1309080123901367,
6.994919776916504
],
[
0.47645100951194763,
0.8203399777412415,
15.90687084197998
],
[
1.6331000328063965,
3.06854510307312,
7.03271484375
],
[
1.8509349822998047,
3.2367899417877197,
15.927916526794434
],
[
5.060970783233643,
1.325685977935791,
0.3973029851913452
],
[
0.09730300307273865,
-0.1018500030040741,
9.315414428710938
],
[
1.3925390243530273,
2.2691829204559326,
0.5307080149650574
],
[
1.5605900287628174,
2.469912052154541,
9.41291332244873
],
[
4.006270885467529,
2.950650930404663,
0.2069530040025711
],
[
3.9940900802612305,
2.9684290885925293,
9.377106666564941
],
[
2.854104995727539,
0.13266700506210327,
0.1707179993391037
],
[
2.787677049636841,
0.18737700581550598,
9.29792308807373
],
[
1.559008002281189,
0.7578420042991638,
2.368662118911743
],
[
1.6183149814605713,
0.806725025177002,
11.614139556884766
],
[
3.026078939437866,
3.266716957092285,
2.425678014755249
],
[
2.967302083969116,
3.23779296875,
11.686375617980957
],
[
2.771692991256714,
-1.5474820137023926,
2.3915510177612305
],
[
2.838027000427246,
-1.525333046913147,
11.715107917785645
],
[
4.2549967765808105,
0.9661129713058472,
2.40120792388916
],
[
4.280942916870117,
1.0208070278167725,
11.629170417785645
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10976786320544811812479546761747683320390800776938154333606764862717843853596737369804255487308640003670617968819345609611199541807460141756172823305073451 | 1 | VASP | DFT-PBE | null | [
[
5.420073986053467,
-6.093678951263428,
-1.0233564376831055
],
[
4.258745193481445,
-7.08831787109375,
-3.553176164627075
],
[
4.528104782104492,
-6.477893829345703,
-1.098238468170166
],
[
4.35391902923584,
-7.315984725952148,
-3.7892684936523438
],
[
-3.6548166275024414,
5.044225692749023,
1.0660940408706665
],
[
-3.5773472785949707,
5.032195568084717,
0.10161338001489639
],
[
-5.2937116622924805,
5.909199237823486,
0.07535108178853989
],
[
-5.243628025054932,
5.5973052978515625,
-0.3518126308917999
],
[
4.514444828033447,
-5.117033958435059,
0.04011102020740509
],
[
1.7685441970825195,
-1.9110690355300903,
-14.346189498901367
],
[
4.672764301300049,
-5.9911322593688965,
-0.09901776164770126
],
[
3.1721441745758057,
-2.003923177719116,
-13.922201156616211
],
[
-4.08229923248291,
6.496293067932129,
-0.029275670647621155
],
[
1.67100989818573,
12.741175651550293,
-9.728342056274414
],
[
-5.553983211517334,
7.356701374053955,
-0.005771410185843706
],
[
1.3085312843322754,
11.263861656188965,
-10.811237335205078
],
[
0.3004471957683563,
-10.097190856933594,
9.96599006652832
],
[
5.1075615882873535,
-6.047428607940674,
0.42094752192497253
],
[
1.0272831916809082,
-8.308171272277832,
10.79038143157959
],
[
4.307555675506592,
-5.927737236022949,
1.171304702758789
],
[
-2.657467842102051,
2.109569549560547,
12.89242172241211
],
[
-3.3682305812835693,
5.262855052947998,
-0.2905290722846985
],
[
-2.063072681427002,
0.6539145708084106,
14.351018905639648
],
[
-4.952947616577148,
5.092930316925049,
-0.22241546213626862
],
[
5.331648826599121,
-6.164181232452393,
1.5120025873184204
],
[
5.583731174468994,
-6.1744232177734375,
-0.29116061329841614
],
[
3.307605504989624,
-5.377383708953857,
0.7551541924476624
],
[
3.874372720718384,
-5.473455905914307,
0.1698610931634903
],
[
-5.504984378814697,
5.613122940063477,
2.8935253620147705
],
[
-5.734090805053711,
6.170978546142578,
0.1810307502746582
],
[
-7.24265193939209,
5.230769157409668,
3.2756290435791016
],
[
-5.579257965087891,
5.993916034698486,
-0.10049533098936081
]
]
| null | [
[
211.37112426757812,
-117.93791961669922,
-9.925209999084473
],
[
-117.93791961669922,
260.45635986328125,
-21.900541305541992
],
[
-9.925209999084473,
-21.900541305541992,
150.70535278320312
]
]
| true | null | null | -50.047161 | null | 9.478674 | 16.117397 | {"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 | 2024-08-16T14:33:29 | 12428481358416078975145471125068211800938253631757130831449344474824586135239596674303441774600169110394422029577184034029052887877082493528670085676931738 | PO_1242848135841607897514547 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T240_1_mp-1183144_elastic_18"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 1993725151416463423630271847537149357033946996884564237797213854004786320939192109399426409837695851182808425184394124641475622815187988813153626829110358 | CO_1993725151416463423630271 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
7.350852966308594,
0,
0
],
[
0,
7.350852966308594,
0
],
[
0,
0,
10.50121784210205
]
]
| [
[
0.23977600038051605,
0.2273380011320114,
10.463519096374512
],
[
0.2525140047073364,
0.2520819902420044,
4.114102840423584
],
[
0.1347379982471466,
4.058596134185791,
10.476785659790039
],
[
0.19059200584888458,
4.074972152709961,
4.078322887420654
],
[
4.0524067878723145,
0.16478000581264496,
10.463014602661133
],
[
4.055501937866211,
0.23911699652671814,
4.11096715927124
],
[
4.104740142822266,
4.070589065551758,
0.050530001521110535
],
[
4.0472798347473145,
4.045517921447754,
4.082251071929932
],
[
0.1920900046825409,
2.0864028930664062,
2.0297489166259766
],
[
0.14786499738693237,
2.0821480751037598,
6.1922101974487305
],
[
0.2836819887161255,
5.866079807281494,
2.0479960441589355
],
[
0.2778390049934387,
5.874744892120361,
6.172614097595215
],
[
4.047946929931641,
2.0805060863494873,
2.0372180938720703
],
[
4.074925899505615,
2.044724941253662,
6.152865886688232
],
[
4.054818153381348,
5.952678203582764,
2.084012985229492
],
[
4.071528911590576,
5.999585151672363,
6.200965881347656
],
[
2.1029629707336426,
0.2137340009212494,
2.0326199531555176
],
[
2.08148193359375,
0.1734970062971115,
6.15532112121582
],
[
2.052227020263672,
4.037898063659668,
2.0879180431365967
],
[
2.129486083984375,
4.0225629806518555,
6.165006160736084
],
[
5.901655197143555,
0.25159698724746704,
2.04531192779541
],
[
5.908287048339844,
0.23654000461101532,
6.180610179901123
],
[
5.92900276184082,
4.0675249099731445,
2.0811140537261963
],
[
5.971908092498779,
4.089098930358887,
6.149127006530762
],
[
2.0723979473114014,
2.106210947036743,
0.021710999310016632
],
[
2.0538320541381836,
2.1113369464874268,
4.100158214569092
],
[
2.100322961807251,
5.954959869384766,
10.468003273010254
],
[
2.0998520851135254,
5.937768936157227,
4.10295295715332
],
[
5.966538906097412,
2.0757570266723633,
10.475552558898926
],
[
5.944096088409424,
2.1177709102630615,
4.077834129333496
],
[
5.866833209991455,
5.873939037322998,
0.02333099953830242
],
[
5.858804225921631,
5.8879618644714355,
4.067808151245117
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7181654752752442806362177529726137285037709331482411549545334104701600989269701412697530389056453731271404224059022741456342769849812318768847364993845484 | 1 | VASP | DFT-PBE | null | [
[
0.8715526461601257,
0.713632345199585,
-0.7823368906974792
],
[
0.7305188179016113,
0.7425743937492371,
0.09666208922863007
],
[
1.6125376224517822,
-0.43153873085975647,
-0.7400559782981873
],
[
1.6022355556488037,
-0.5965966582298279,
0.45316919684410095
],
[
-0.4020581543445587,
1.518402338027954,
-0.6865056157112122
],
[
-0.6223739981651306,
1.3496352434158325,
0.12264265865087509
],
[
-0.8577488660812378,
-0.6953883171081543,
-0.4451200067996979
],
[
-0.5806865692138672,
-0.5234832167625427,
0.408928245306015
],
[
1.4746102094650269,
0.5787516236305237,
-0.09479652345180511
],
[
1.4646943807601929,
0.5948053598403931,
0.6785582304000854
],
[
0.6372898817062378,
-0.4362337589263916,
-0.23619559407234192
],
[
0.7683590650558472,
-0.7595428228378296,
0.6891533732414246
],
[
-0.4573417007923126,
0.5409462451934814,
-0.19879916310310364
],
[
-0.4508642852306366,
0.671930730342865,
0.3815036118030548
],
[
-0.7576941847801208,
-1.4212102890014648,
-0.29849910736083984
],
[
-0.5900378823280334,
-1.565059781074524,
0.6382284760475159
],
[
0.3777294456958771,
1.3709825277328491,
-0.061761390417814255
],
[
0.38192451000213623,
1.5578495264053345,
0.7849430441856384
],
[
0.8397285342216492,
-0.4869674742221832,
-0.4732491075992584
],
[
0.3514341711997986,
-0.35435155034065247,
0.2999328076839447
],
[
-0.8154367208480835,
0.7586487531661987,
-0.19054672122001648
],
[
-0.5699450373649597,
0.6466962099075317,
0.6809996366500854
],
[
-1.3874895572662354,
-0.7302641272544861,
-0.3326129615306854
],
[
-1.5879528522491455,
-0.5827417373657227,
0.7489855885505676
],
[
0.4683118760585785,
0.4354712665081024,
-0.4538494050502777
],
[
0.5941581130027771,
0.35819917917251587,
0.25561144948005676
],
[
0.29950517416000366,
-1.5108835697174072,
-0.6537496447563171
],
[
0.6257809996604919,
-1.3689848184585571,
0.1542152464389801
],
[
-1.474996566772461,
0.310608834028244,
-0.7805323600769043
],
[
-1.3913943767547607,
0.343815416097641,
0.310822993516922
],
[
-0.5528318881988525,
-0.419404000043869,
-0.7828275561332703
],
[
-0.6015938520431519,
-0.6102392077445984,
0.5070209503173828
]
]
| null | [
[
67.75160217285156,
0.7253159880638123,
-0.22418899834156036
],
[
0.7253159880638123,
67.90682983398438,
0.1910800039768219
],
[
-0.22418899834156036,
0.1910800039768219,
24.906936645507812
]
]
| true | null | null | -106.570076 | null | 1.319185 | 1.849909 | {"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 | 2024-08-16T14:12:14 | 4182847477620564713728431594434426928362153560239374725392946701996346979646842610587133603756685047921133846976946096970126820575312062744272507477153269 | PO_4182847477620564713728431 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T240_0_mp-134_elastic_5"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 13188800485204136866359589660801945911217235818267710950696910176898241161294437235155572565907466905557583602293969055573838718313830554115839813230955728 | CO_1318880048520413686635958 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
7.0392560958862305,
0,
0
],
[
2.3193600177764893,
5.222423076629639,
0
],
[
0,
0,
18.593969345092773
]
]
| [
[
8.849274635314941,
4.0759711265563965,
4.292939186096191
],
[
1.267529010772705,
0.8856340050697327,
14.266222953796387
],
[
4.283573150634766,
2.82499098777771,
4.777256011962891
],
[
4.527029991149902,
2.3015060424804688,
14.039878845214844
],
[
3.458332061767578,
0.10437600314617157,
4.8821821212768555
],
[
6.032233238220215,
4.79368782043457,
13.989358901977539
],
[
0.8250589966773987,
1.3079979419708252,
4.552399158477783
],
[
1.7072210311889648,
3.6902010440826416,
13.69587230682373
],
[
2.2289180755615234,
1.3919689655303955,
7.626000881195068
],
[
2.877640962600708,
2.413757085800171,
16.346460342407227
],
[
6.973077774047852,
3.4317219257354736,
6.540670871734619
],
[
6.9600629806518555,
3.086127996444702,
15.994588851928711
],
[
5.7968878746032715,
0.8863130211830139,
6.518246173858643
],
[
5.8951520919799805,
0.4700019955635071,
15.79479694366455
],
[
3.0655579566955566,
4.060841083526611,
7.364551067352295
],
[
4.014490127563477,
5.042175769805908,
16.71153450012207
],
[
6.810147762298584,
0.23128099739551544,
0.15292899310588837
],
[
0.17307299375534058,
0.3566359877586365,
9.764808654785156
],
[
5.097879886627197,
2.902559995651245,
18.428279876708984
],
[
4.5422821044921875,
1.5948599576950073,
9.23229694366455
],
[
4.071778774261475,
0.40255600214004517,
18.12188720703125
],
[
5.514522075653076,
4.277414798736572,
9.213312149047852
],
[
8.080403327941895,
2.997843027114868,
0.03627299889922142
],
[
8.026619911193848,
3.1201839447021484,
9.326642036437988
],
[
5.050479888916016,
1.162672996520996,
2.626713991165161
],
[
6.526774883270264,
2.158297061920166,
12.16250228881836
],
[
3.161447048187256,
3.493330955505371,
1.8649189472198486
],
[
3.8487839698791504,
3.9873828887939453,
11.80538558959961
],
[
1.9409170150756836,
0.9126549959182739,
1.704609990119934
],
[
2.425036907196045,
1.3080389499664307,
11.66304874420166
],
[
6.016554832458496,
3.675985097885132,
2.4368510246276855
],
[
7.369737148284912,
4.987367153167725,
11.570135116577148
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2347006108349435036105198499966275309231358477629800387031853995773234527321993752441009612195937299083437712793436332562191039414711082562413893885259322 | 1 | VASP | DFT-PBE | null | [
[
-0.3726847767829895,
0.025721069425344467,
0.17348264157772064
],
[
-0.266225665807724,
0.1644025593996048,
-0.2847563922405243
],
[
0.11431246250867844,
0.17420293390750885,
0.17172105610370636
],
[
-0.16948355734348297,
0.12465023994445801,
0.18065650761127472
],
[
-0.11250533163547516,
0.0952732264995575,
-0.06488256901502609
],
[
-0.1332826018333435,
-0.036055948585271835,
-0.01144436001777649
],
[
0.16463622450828552,
0.2525748908519745,
0.054411210119724274
],
[
0.2130783647298813,
-0.11903996765613556,
0.12882448732852936
],
[
-0.05178942158818245,
-0.47813668847084045,
-0.33352935314178467
],
[
-0.06221203878521919,
0.06969969719648361,
0.02174491062760353
],
[
0.1415119767189026,
-0.08099696040153503,
0.03374611958861351
],
[
0.010160299949347973,
-0.04462191089987755,
0.062140729278326035
],
[
-0.08552087843418121,
-0.20802277326583862,
0.06080086901783943
],
[
0.01954917050898075,
-0.06232742965221405,
0.14746242761611938
],
[
0.051982998847961426,
0.0627402812242508,
-0.13873687386512756
],
[
0.0594785213470459,
-0.16935017704963684,
0.18124547600746155
],
[
-0.0851840227842331,
0.5636223554611206,
-0.10991037636995316
],
[
0.09158595651388168,
0.12208110094070435,
-0.06875821948051453
],
[
0.30698806047439575,
0.24546124041080475,
-0.12659217417240143
],
[
0.053421199321746826,
0.12834769487380981,
0.10032878816127777
],
[
-0.09098262339830399,
-0.3673063814640045,
0.13972623646259308
],
[
-0.2776312828063965,
0.06528106331825256,
0.018473610281944275
],
[
-0.4563422203063965,
-0.34487447142601013,
-0.06999099254608154
],
[
0.014241109602153301,
0.10294905304908752,
0.2647704482078552
],
[
-0.09258069843053818,
-0.5827414989471436,
-0.1545044183731079
],
[
0.33736956119537354,
0.16525234282016754,
-0.323277086019516
],
[
0.044952549040317535,
-0.07884587347507477,
0.20887114107608795
],
[
-0.06844312697649002,
-0.4408334791660309,
-0.08281922340393066
],
[
0.322349488735199,
-0.116261787712574,
0.32248619198799133
],
[
0.2281060516834259,
0.37020447850227356,
-0.19060303270816803
],
[
0.26406562328338623,
0.45156973600387573,
0.08989333361387253
],
[
-0.11293870955705643,
-0.05463410168886185,
-0.4009449779987335
]
]
| null | [
[
-33.31078338623047,
0.12085799872875214,
-0.3336760103702545
],
[
0.12085799872875214,
-28.565567016601562,
-1.254012942314148
],
[
-0.3336760103702545,
-1.254012942314148,
-32.544742584228516
]
]
| true | null | null | -111.950874 | null | 0.33015 | 0.609943 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:05:49 | 10011120721535204353023056429041740022813078320106520466136714002387431904460311915430494706200704442096140429210719683396090611273529207935647939807167660 | PO_1001112072153520435302305 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter1_1_mp-1183144_elastic_B222_dist03_2_8"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 4386344113185456362193264650850206306120125943868127200150267249090323140165026974299718990682968486528744540844182272946808810574212195872192933009973115 | CO_4386344113185456362193264 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
3.714289903640747,
-4.948721885681152,
0
],
[
3.714289903640747,
4.948721885681152,
0
],
[
0,
0,
18.593969345092773
]
]
| [
[
0.08244899660348892,
0.08350200206041336,
4.7015910148620605
],
[
0.0919789969921112,
0.061684999614953995,
14.040454864501953
],
[
5.150998115539551,
-2.3980040550231934,
4.677458763122559
],
[
5.209897041320801,
-2.4142799377441406,
14.005454063415527
],
[
5.205635070800781,
2.5335440635681152,
4.72559118270874
],
[
5.224009990692139,
2.543531894683838,
14.020886421203613
],
[
2.9303019046783447,
0.04190700128674507,
4.704792022705078
],
[
2.8512299060821533,
0.07239300012588501,
13.978943824768066
],
[
1.4918030500411987,
-0.7429800033569336,
6.984546184539795
],
[
1.4783060550689697,
-0.8210060000419617,
16.314451217651367
],
[
2.940006971359253,
1.6566410064697266,
7.048824787139893
],
[
2.9043829441070557,
1.7343289852142334,
16.294198989868164
],
[
2.9734649658203125,
-3.31459903717041,
6.983475208282471
],
[
2.9357399940490723,
-3.2505810260772705,
16.310550689697266
],
[
4.3857622146606445,
-0.8039849996566772,
7.049631118774414
],
[
4.343263149261475,
-0.7739549875259399,
16.39177894592285
],
[
0.08276200294494629,
-0.00027799999224953353,
0.040008001029491425
],
[
3.725153923034668,
4.923806190490723,
9.399275779724121
],
[
5.202079772949219,
-2.436439037322998,
0.02196200005710125
],
[
5.203172206878662,
-2.441171884536743,
9.342157363891602
],
[
5.1309309005737305,
2.4766159057617188,
0.10220400243997574
],
[
5.220921993255615,
2.5753989219665527,
9.317876815795898
],
[
2.9136130809783936,
0.06645800173282623,
0.04975900053977966
],
[
2.8788700103759766,
0.08733700215816498,
9.286073684692383
],
[
1.4159510135650635,
0.9509159922599792,
2.392000913619995
],
[
1.4512310028076172,
0.8728539943695068,
11.65182113647461
],
[
2.881972074508667,
3.4067509174346924,
2.3947200775146484
],
[
2.869154930114746,
3.336452007293701,
11.658254623413086
],
[
2.943263053894043,
-1.5969929695129395,
2.3960769176483154
],
[
2.9222030639648438,
-1.585752010345459,
11.698624610900879
],
[
4.334949016571045,
0.9048900008201599,
2.413094997406006
],
[
4.37647819519043,
0.8952170014381409,
11.652302742004395
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12097553251277368783053117127327206511225720619365528089054885285487186386097470206050857763339878958459944080207091647569025102959181026373454752137701502 | 1 | VASP | DFT-PBE | null | [
[
-0.5682539939880371,
-0.1272328794002533,
-0.05293139070272446
],
[
-0.708695650100708,
-0.014379000291228294,
-0.09678006172180176
],
[
-0.08498162776231766,
0.45982930064201355,
0.33056074380874634
],
[
-0.2294664978981018,
0.5315214395523071,
0.0963902473449707
],
[
-0.2281261831521988,
-0.44740545749664307,
-0.20537446439266205
],
[
-0.23590880632400513,
-0.5503852367401123,
-0.27127769589424133
],
[
0.5083549618721008,
0.0925816223025322,
-0.0357731394469738
],
[
0.7637597322463989,
0.001476599951274693,
0.06867731362581253
],
[
-0.4897393584251404,
-0.4238246977329254,
0.1340138018131256
],
[
-0.36624017357826233,
-0.24866631627082825,
0.1835281103849411
],
[
0.3164394497871399,
0.6426125168800354,
-0.22969277203083038
],
[
0.3396071493625641,
0.34711751341819763,
0.03918581083416939
],
[
-0.008093650452792645,
-0.29006412625312805,
0.15073053538799286
],
[
0.06228984147310257,
-0.44966354966163635,
0.14373242855072021
],
[
0.42589104175567627,
-0.15589424967765808,
-0.040631070733070374
],
[
0.4250350594520569,
-0.08769269287586212,
-0.190714493393898
],
[
-0.556248128414154,
0.10458730161190033,
-0.007030690088868141
],
[
-0.5114019513130188,
0.1762506067752838,
-0.15442031621932983
],
[
-0.19212357699871063,
0.4335758090019226,
-0.08473317325115204
],
[
-0.28046104311943054,
0.43341097235679626,
-0.19421729445457458
],
[
-0.056639350950717926,
-0.3745708167552948,
0.05112798884510994
],
[
-0.08159206062555313,
-0.6177668571472168,
0.14242734014987946
],
[
0.43731269240379333,
-0.05340325087308884,
0.12286858260631561
],
[
0.5486854314804077,
-0.11793079972267151,
0.3259492516517639
],
[
-0.2789994180202484,
0.14541885256767273,
-0.1306159645318985
],
[
-0.3920576572418213,
0.2864959239959717,
0.05279615893959999
],
[
0.08316610753536224,
0.37894272804260254,
-0.04034819081425667
],
[
0.09263923019170761,
0.4627862572669983,
0.11833260208368301
],
[
0.23931826651096344,
-0.3819904923439026,
-0.07566001266241074
],
[
0.3152487576007843,
-0.42189016938209534,
-0.14371182024478912
],
[
0.36384156346321106,
0.14417217671871185,
-0.012951009906828403
],
[
0.3474572002887726,
0.12197975814342499,
0.006567240227013826
]
]
| null | [
[
-25.915494918823242,
-0.08089800179004669,
-0.12335299700498581
],
[
-0.08089800179004669,
-29.013952255249023,
-0.08049599826335907
],
[
-0.12335299700498581,
-0.08049599826335907,
-24.606277465820312
]
]
| true | null | null | -111.041435 | null | 0.52548 | 0.766843 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:18:07 | 3542458977656692284386141674936888454494642395616121945217656327545578522532380170964216380924797842548697466329091385195616210194083422684403306437535511 | PO_3542458977656692284386141 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T240_1_mp-1183144_elastic_0"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 28053354574558528583972201825786547026776243085126954301748404307037092725495174005831390051893050123922562962566005459897177149201778183656525158435557 | CO_2805335457455852858397220 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al33 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 33 | [
[
8.077859878540039,
0,
0
],
[
0,
8.077859878540039,
0
],
[
0,
0,
8.077859878540039
]
]
| [
[
2.2523200511932373,
2.407104969024658,
8.03648853302002
],
[
8.035449981689453,
2.209697961807251,
2.3132479190826416
],
[
2.223184108734131,
8.014350891113281,
2.4480440616607666
],
[
4.195491790771484,
0.011301999911665916,
0.005665000062435865
],
[
6.131137847900391,
2.105654001235962,
0.012914000079035759
],
[
3.966438055038452,
2.0974199771881104,
2.065376043319702
],
[
6.195381164550781,
0.05009999871253967,
2.130031108856201
],
[
0.008313000202178955,
4.177879810333252,
0.03776799887418747
],
[
2.056529998779297,
6.04864501953125,
0.10730399936437607
],
[
8.033358573913574,
6.093151092529297,
2.0862739086151123
],
[
2.0107510089874268,
4.0341081619262695,
2.0971689224243164
],
[
4.1324381828308105,
3.942152976989746,
0.07996000349521637
],
[
5.894086837768555,
5.8803911209106445,
0.08527500182390213
],
[
4.21119499206543,
6.089707851409912,
2.0599300861358643
],
[
6.058714866638184,
4.1085968017578125,
2.048537015914917
],
[
0.06572400033473969,
0.1219170019030571,
4.1549248695373535
],
[
1.992210030555725,
1.9353580474853516,
4.084622859954834
],
[
0.06399299949407578,
2.055217981338501,
6.011392116546631
],
[
2.127017021179199,
0.11087200045585632,
6.072144985198975
],
[
4.090123176574707,
0.14863699674606323,
4.116270065307617
],
[
6.175149917602539,
2.1199419498443604,
4.092800140380859
],
[
4.041009902954102,
2.083854913711548,
5.972968101501465
],
[
5.837181091308594,
0.25502899289131165,
5.8154778480529785
],
[
0.08727499842643738,
4.093499183654785,
4.177944183349609
],
[
2.055445909500122,
6.02756404876709,
4.025472164154053
],
[
0.19414399564266205,
5.96970796585083,
5.878979206085205
],
[
2.022423028945923,
4.095931053161621,
6.18954610824585
],
[
4.031983852386475,
4.117743015289307,
4.144339084625244
],
[
6.078832149505615,
6.0835747718811035,
4.004298210144043
],
[
4.066421031951904,
6.060434818267822,
6.07326078414917
],
[
6.072977066040039,
4.133506774902344,
6.022133827209473
],
[
0.7064210176467896,
0.644985020160675,
0.5083060264587402
],
[
7.5189361572265625,
7.584352970123291,
7.651145935058594
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6138692030317894502282816377804471530600617177211128085694128490845581715176572240115574424173288496211577496954277717497221903200253034082608792783937498 | 1 | VASP | DFT-PBE | null | [
[
-0.29242199659347534,
-0.8072077631950378,
0.02371634915471077
],
[
0.1127992793917656,
0.3071804642677307,
-0.4884277284145355
],
[
-0.23865623772144318,
-0.1163548082113266,
-1.348754644393921
],
[
-0.3229542672634125,
0.2054564207792282,
0.24234429001808167
],
[
0.25297918915748596,
-0.36339855194091797,
0.008569990284740925
],
[
0.5971896052360535,
-0.2913344204425812,
0.24137119948863983
],
[
-0.23563343286514282,
0.3012036085128784,
-0.37086790800094604
],
[
-0.08057279139757156,
-0.31843021512031555,
0.020022159442305565
],
[
0.12129177898168564,
0.49210864305496216,
0.02611728012561798
],
[
0.4362131655216217,
0.17132100462913513,
-0.16809411346912384
],
[
0.09820850938558578,
0.39814746379852295,
0.2026991844177246
],
[
0.3906504511833191,
0.9868788719177246,
-0.2441127747297287
],
[
-0.2592182755470276,
-0.2987011969089508,
-0.3419177830219269
],
[
-0.8914377689361572,
0.1358771026134491,
0.20663988590240479
],
[
0.10088854283094406,
-0.5315839648246765,
0.41417399048805237
],
[
-0.3501483201980591,
-0.8073020577430725,
-0.08284076303243637
],
[
0.4670422673225403,
1.2020524740219116,
0.22264376282691956
],
[
-0.16179630160331726,
0.08719494938850403,
0.9474706053733826
],
[
-0.2551121115684509,
-0.5065721869468689,
0.6066331267356873
],
[
-0.001638020039536059,
-0.569148600101471,
-0.6801140904426575
],
[
-0.747465968132019,
0.4908786416053772,
-0.3769146203994751
],
[
-0.1294403076171875,
0.6656083464622498,
0.45517587661743164
],
[
1.1356946229934692,
-0.9661219716072083,
1.0471245050430298
],
[
-0.14240401983261108,
-0.19631119072437286,
-0.5900111794471741
],
[
0.3569130301475525,
-0.15182824432849884,
0.26337191462516785
],
[
-0.48329392075538635,
0.4454413950443268,
0.3227389454841614
],
[
0.412139356136322,
0.1893993765115738,
-0.7510266304016113
],
[
-0.03542511165142059,
-0.2691720426082611,
-0.4273311197757721
],
[
0.10836102813482285,
0.1893336921930313,
0.4903080463409424
],
[
-0.18025247752666473,
0.26509374380111694,
0.10785608738660812
],
[
0.13199946284294128,
-0.21195577085018158,
0.2723861038684845
],
[
5.186136722564697,
4.029531955718994,
3.7691805362701416
],
[
-5.100634574890137,
-4.157283782958984,
-4.020164489746094
]
]
| null | [
[
25.973825454711914,
11.044133186340332,
6.804937839508057
],
[
11.044133186340332,
25.9964542388916,
5.316421985626221
],
[
6.804937839508057,
5.316421985626221,
21.934947967529297
]
]
| true | null | null | -117.486679 | null | 1.157631 | 7.711109 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:17:08 | 3386830070997191385072544532058026543066303992455342744007891602810714476846329476316751838094791041248160671306206860901664598888883169862789568422027654 | PO_3386830070997191385072544 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T960_0_mp-134_interstitials_FCC2_db111_14"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 5137961727476084740377571779544779094418911330105823179621307133216769046363233962698778210867384129834571407758889113512218348446130980911576018779303065 | CO_5137961727476084740377571 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al64 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 64 | [
[
7.175087928771973,
0,
0
],
[
0,
7.175087928771973,
0
],
[
0,
0,
22.530500411987305
]
]
| [
[
0.23379099369049072,
1.9877090454101562,
3.3089849948883057
],
[
0.07851800322532654,
1.9788399934768677,
15.514954566955566
],
[
0.24684399366378784,
5.803401947021484,
3.256804943084717
],
[
0.1457509994506836,
5.768773078918457,
15.465184211730957
],
[
3.897313117980957,
1.978734016418457,
3.1907169818878174
],
[
3.938049077987671,
1.9783459901809692,
15.46379566192627
],
[
3.912255048751831,
5.862730026245117,
3.1350910663604736
],
[
3.9354050159454346,
5.834843158721924,
15.41243839263916
],
[
1.9875439405441284,
0.23269499838352203,
3.3087899684906006
],
[
1.9782819747924805,
0.07767300307750702,
15.514867782592773
],
[
1.9785749912261963,
3.8993079662323,
3.190368890762329
],
[
1.9779510498046875,
3.9376659393310547,
15.463574409484863
],
[
5.802827835083008,
0.24410900473594666,
3.2557570934295654
],
[
5.768792152404785,
0.14625799655914307,
15.464917182922363
],
[
5.862547874450684,
3.912147045135498,
3.1361660957336426
],
[
5.835011959075928,
3.9359569549560547,
15.412760734558105
],
[
2.0200650691986084,
2.0207040309906006,
2.4281649589538574
],
[
1.9703660011291504,
1.9703279733657837,
13.639399528503418
],
[
2.024825096130371,
5.6847429275512695,
2.2901179790496826
],
[
1.973615050315857,
5.882418155670166,
13.596631050109863
],
[
5.683860778808594,
2.0245649814605713,
2.29736590385437
],
[
5.882731914520264,
1.9729260206222534,
13.59640884399414
],
[
5.7073588371276855,
5.70454216003418,
2.1525959968566895
],
[
5.884890079498291,
5.886186122894287,
13.56989574432373
],
[
0.024971000850200653,
0.02590399980545044,
5.020856857299805
],
[
0.027444999665021896,
0.02759999968111515,
17.363582611083984
],
[
0.029102999716997147,
3.947190999984741,
4.979743957519531
],
[
0.03007500059902668,
3.940969944000244,
17.33962631225586
],
[
3.947110891342163,
0.02927600033581257,
4.979503154754639
],
[
3.9408509731292725,
0.030132999643683434,
17.33965301513672
],
[
3.9481799602508545,
3.9478940963745117,
4.926999092102051
],
[
3.9429380893707275,
3.942884922027588,
17.299259185791016
],
[
1.9774069786071777,
0.07546299695968628,
9.23672866821289
],
[
1.9883990287780762,
0.2307939976453781,
21.449275970458984
],
[
1.976196050643921,
3.9387478828430176,
9.289342880249023
],
[
1.9800219535827637,
3.9016408920288086,
21.57262420654297
],
[
5.768593788146973,
0.1446560025215149,
9.287879943847656
],
[
5.802739143371582,
0.2445870041847229,
21.505868911743164
],
[
5.837824821472168,
3.9362640380859375,
9.339459419250488
],
[
5.860995769500732,
3.910892963409424,
21.627300262451172
],
[
0.07477100193500519,
1.9776020050048828,
9.236474990844727
],
[
0.23291200399398804,
1.9881540536880493,
21.45045280456543
],
[
0.1440339982509613,
5.768558025360107,
9.287814140319824
],
[
0.24792400002479553,
5.802353858947754,
21.504718780517578
],
[
3.9388010501861572,
1.9764000177383423,
9.288741111755371
],
[
3.8987069129943848,
1.979915976524353,
21.572797775268555
],
[
3.9364230632781982,
5.837803840637207,
9.339726448059082
],
[
3.910511016845703,
5.861474990844727,
21.627952575683594
],
[
0.02721099928021431,
0.02774300053715706,
7.395832061767578
],
[
0.026108000427484512,
0.02586900070309639,
19.736339569091797
],
[
0.029280999675393105,
3.941200017929077,
7.418212890625
],
[
0.02908499911427498,
3.946605920791626,
19.777660369873047
],
[
3.941235065460205,
0.02898300066590309,
7.418042182922363
],
[
3.945827007293701,
0.02927199937403202,
19.778282165527344
],
[
3.943617105484009,
3.944098949432373,
7.456923007965088
],
[
3.94759202003479,
3.947551965713501,
19.83039665222168
],
[
1.9706569910049438,
1.971411943435669,
11.123072624206543
],
[
2.019200086593628,
2.0195000171661377,
22.336074829101562
],
[
1.9723050594329834,
5.883674144744873,
11.162145614624023
],
[
2.0229549407958984,
5.687847137451172,
22.485538482666016
],
[
5.8839640617370605,
1.9711329936981201,
11.162495613098145
],
[
5.686068058013916,
2.0231120586395264,
22.473125457763672
],
[
5.8864898681640625,
5.887616157531738,
11.18517017364502
],
[
5.707389831542969,
5.704708099365234,
0.07899600267410278
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8448133575603253448116706718166774916026220641985008380428260461849909935395528827022260198450388905336117271637414674214908605438427698346398784885149667 | 1 | VASP | DFT-PBE | null | [
[
0.40670067071914673,
0.5988178253173828,
6.8037109375
],
[
2.5507514476776123,
0.4381626546382904,
1.5081692934036255
],
[
0.6806260347366333,
-2.363776683807373,
4.325692653656006
],
[
2.709620952606201,
-2.741370916366577,
-0.06105849891901016
],
[
-0.6670228242874146,
0.2712910771369934,
5.602300643920898
],
[
-0.3782363831996918,
0.38626375794410706,
-0.013664820231497288
],
[
-0.6324501037597656,
-1.7045176029205322,
3.1083903312683105
],
[
-0.4023241102695465,
-2.543605089187622,
-1.5550589561462402
],
[
0.6149749159812927,
0.40653330087661743,
6.784775733947754
],
[
0.44186311960220337,
2.5595343112945557,
1.5114796161651611
],
[
0.27887850999832153,
-0.6424365639686584,
5.593485355377197
],
[
0.38797932863235474,
-0.3744737207889557,
-0.011910010129213333
],
[
-2.347076654434204,
0.6719062328338623,
4.3253889083862305
],
[
-2.7421445846557617,
2.7100443840026855,
-0.053097181022167206
],
[
-1.6951462030410767,
-0.6180742979049683,
3.1374897956848145
],
[
-2.547931671142578,
-0.4102937579154968,
-1.56084144115448
],
[
0.8374550938606262,
0.8328750729560852,
-12.16470718383789
],
[
-0.049254849553108215,
-0.05110260844230652,
-0.02184833027422428
],
[
1.0631777048110962,
-0.37726303935050964,
-11.300287246704102
],
[
0.05684779956936836,
-0.8306013345718384,
-0.7482028007507324
],
[
-0.3821604549884796,
1.0668002367019653,
-11.504560470581055
],
[
-0.8285164833068848,
0.06029047816991806,
-0.7385964393615723
],
[
-0.5774828195571899,
-0.5643650889396667,
-7.3138298988342285
],
[
-0.7360244989395142,
-0.7404647469520569,
-0.9710959792137146
],
[
0.9497645497322083,
0.9540485143661499,
3.9322221279144287
],
[
0.752755343914032,
0.7532632946968079,
0.8439712524414062
],
[
0.9929366111755371,
0.20691463351249695,
2.7675602436065674
],
[
0.8169000744819641,
-0.08704321086406708,
0.7115083932876587
],
[
0.2065010815858841,
0.9881324768066406,
2.762507438659668
],
[
-0.08657695353031158,
0.8143091201782227,
0.7122308015823364
],
[
0.28666555881500244,
0.2894671559333801,
1.1709078550338745
],
[
0.03681232035160065,
0.03817339986562729,
0.06361470371484756
],
[
0.4380228817462921,
2.5629329681396484,
-1.4538791179656982
],
[
0.6209335327148438,
0.3854699432849884,
-6.764266014099121
],
[
0.4019193649291992,
-0.3841051459312439,
0.04254775866866112
],
[
0.29709315299987793,
-0.5728161334991455,
-5.532238006591797
],
[
-2.759338140487671,
2.738969326019287,
0.10468564927577972
],
[
-2.335608959197998,
0.693300724029541,
-4.364364147186279
],
[
-2.6074962615966797,
-0.42223867774009705,
1.628547191619873
],
[
-1.6787796020507812,
-0.6563503742218018,
-3.17716908454895
],
[
2.57014799118042,
0.4406791031360626,
-1.4535243511199951
],
[
0.3968929052352905,
0.6092090606689453,
-6.801037788391113
],
[
2.7463181018829346,
-2.754173755645752,
0.1079191192984581
],
[
0.7249382138252258,
-2.3571572303771973,
-4.346141815185547
],
[
-0.3859633207321167,
0.40233880281448364,
0.045449018478393555
],
[
-0.6255093216896057,
0.28473711013793945,
-5.568775177001953
],
[
-0.4248789846897125,
-2.6029717922210693,
1.6242848634719849
],
[
-0.6959186792373657,
-1.7011380195617676,
-3.128073215484619
],
[
0.7706772685050964,
0.7677080035209656,
-0.9480379819869995
],
[
0.927836537361145,
0.9351627826690674,
-3.8218297958374023
],
[
0.8411635756492615,
-0.08965343236923218,
-0.7864035964012146
],
[
0.9668431878089905,
0.20903104543685913,
-2.683469295501709
],
[
-0.09041640907526016,
0.8391631841659546,
-0.7846007943153381
],
[
0.21601636707782745,
0.9669768810272217,
-2.692399501800537
],
[
0.035326458513736725,
0.03590022027492523,
-0.07135053724050522
],
[
0.285816490650177,
0.28619492053985596,
-1.143109679222107
],
[
-0.05582934990525246,
-0.05736105889081955,
-0.0421753004193306
],
[
0.814293622970581,
0.8106334209442139,
12.071346282958984
],
[
0.05561339110136032,
-0.8142458200454712,
0.698976457118988
],
[
1.032131314277649,
-0.36303475499153137,
11.216902732849121
],
[
-0.8149887919425964,
0.059088461101055145,
0.6935302019119263
],
[
-0.3657407760620117,
1.0374901294708252,
11.451789855957031
],
[
-0.7356103658676147,
-0.739250659942627,
0.9702602028846741
],
[
-0.5646929740905762,
-0.5478525161743164,
7.259945392608643
]
]
| null | [
[
282.27630615234375,
-1.8497600555419922,
-0.020719999447464943
],
[
-1.8497600555419922,
282.07403564453125,
-0.008303999900817871
],
[
-0.020719999447464943,
-0.008303999900817871,
242.06919860839844
]
]
| true | null | null | -149.417679 | null | 3.87354 | 12.221911 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:17:35 | 2753469873899464412283027631550692048554846229849237651986968565577304398033396541593978687211217582812551482350598308005263648207745524351765932785200279 | PO_2753469873899464412283027 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter0_T240_8_mp-1239196_elastic_5"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 12660804844489301332861742844870486938904910052682363549796642581635075053274989705004374047092359350065457329635577755280640937148419790192069458490277788 | CO_1266080484448930133286174 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al64 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 64 | [
[
7.175087928771973,
0,
0
],
[
0,
7.884712219238281,
0
],
[
0,
0,
24.758792877197266
]
]
| [
[
0.3401379883289337,
2.0066170692443848,
3.1989219188690186
],
[
0.39570900797843933,
1.971817970275879,
15.651514053344727
],
[
0.2129729986190796,
5.986412048339844,
3.391860008239746
],
[
0.28427600860595703,
5.936956882476807,
15.680013656616211
],
[
3.9227449893951416,
1.9049160480499268,
3.062592029571533
],
[
4.00065803527832,
2.0568699836730957,
15.4358491897583
],
[
3.9368441104888916,
5.944754123687744,
3.100245952606201
],
[
3.8158950805664062,
5.879793167114258,
15.542876243591309
],
[
1.9200700521469116,
7.868752956390381,
3.0684049129486084
],
[
1.9743080139160156,
7.647524833679199,
15.47840690612793
],
[
2.0068390369415283,
3.8938839435577393,
3.133882999420166
],
[
2.103055953979492,
3.964340925216675,
15.470897674560547
],
[
5.62704610824585,
7.871640205383301,
2.7565689086914062
],
[
5.620285987854004,
7.881862163543701,
15.230896949768066
],
[
5.690371990203857,
3.912482976913452,
2.87534499168396
],
[
5.568946838378906,
4.103301048278809,
15.356668472290039
],
[
1.9968459606170654,
1.8935259580612183,
1.1158870458602905
],
[
1.9873579740524292,
1.7829780578613281,
13.729645729064941
],
[
1.8070019483566284,
5.820148944854736,
1.3198230266571045
],
[
2.1052680015563965,
5.736364841461182,
13.680407524108887
],
[
5.638682842254639,
1.9132109880447388,
1.174873948097229
],
[
5.735630035400391,
2.0952610969543457,
13.58447265625
],
[
5.797499179840088,
5.778407096862793,
1.166648030281067
],
[
5.704100131988525,
6.037458896636963,
13.503497123718262
],
[
7.08673620223999,
0.16996799409389496,
5.029105186462402
],
[
0.19336900115013123,
0.10102500021457672,
17.315351486206055
],
[
0.18481099605560303,
3.9917259216308594,
5.025029182434082
],
[
0.194023996591568,
3.9762649536132812,
17.357913970947266
],
[
3.979140043258667,
0.025374000892043114,
4.8965911865234375
],
[
3.8950400352478027,
0.048882998526096344,
17.2939453125
],
[
3.9718570709228516,
3.9110429286956787,
4.94215202331543
],
[
3.9881949424743652,
3.9850308895111084,
17.297304153442383
],
[
2.0429770946502686,
0.18851900100708008,
9.317322731018066
],
[
1.9324779510498047,
0.015990000218153,
21.57826042175293
],
[
1.9675699472427368,
4.089755058288574,
9.421797752380371
],
[
2.0438458919525146,
3.81364107131958,
21.71062660217285
],
[
5.6265082359313965,
7.874627113342285,
9.575435638427734
],
[
5.661908149719238,
0.029012000188231468,
21.923505783081055
],
[
5.7301459312438965,
3.911051034927368,
9.506156921386719
],
[
5.569532871246338,
3.8397209644317627,
21.796022415161133
],
[
0.29939699172973633,
2.0059919357299805,
9.018172264099121
],
[
0.3291980028152466,
1.907547950744629,
21.349918365478516
],
[
0.22840000689029694,
5.922757148742676,
9.161641120910645
],
[
0.3190470039844513,
5.85586404800415,
21.448009490966797
],
[
4.090330123901367,
1.9955940246582031,
9.282050132751465
],
[
3.887082099914551,
1.9916269779205322,
21.838743209838867
],
[
3.9440340995788574,
5.949551105499268,
9.348183631896973
],
[
3.8207480907440186,
6.103216171264648,
21.679588317871094
],
[
0.09109099954366684,
0.055670998990535736,
7.403947830200195
],
[
0.0404679998755455,
7.702845096588135,
19.627660751342773
],
[
0.1423950046300888,
3.867543935775757,
7.333362102508545
],
[
0.13738800585269928,
4.076052188873291,
19.692249298095703
],
[
3.9398019313812256,
7.807025909423828,
7.410542964935303
],
[
3.8550660610198975,
0.06341999769210815,
19.849212646484375
],
[
3.8868589401245117,
4.019895076751709,
7.5314130783081055
],
[
3.9614450931549072,
3.88270902633667,
19.82772445678711
],
[
2.1143739223480225,
2.152924060821533,
11.101447105407715
],
[
1.950410008430481,
1.857875943183899,
23.42109489440918
],
[
2.012392997741699,
5.968667984008789,
11.078482627868652
],
[
1.9827430248260498,
5.8958940505981445,
23.520536422729492
],
[
5.906341075897217,
1.848633050918579,
11.262354850769043
],
[
5.690956115722656,
1.99070405960083,
23.60309410095215
],
[
5.679876804351807,
5.855337142944336,
11.204970359802246
],
[
5.837644100189209,
5.7878098487854,
23.589826583862305
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4840789004103454495695435299174365053783808166708904780892135289056584261135127725572163317462066639856544771743862138415347932547055409066998760933522949 | 1 | VASP | DFT-PBE | null | [
[
-0.6696368455886841,
-0.22699092328548431,
-0.008220789954066277
],
[
-0.8280633091926575,
0.3551047444343567,
0.015546989627182484
],
[
-0.14629477262496948,
-0.3803909122943878,
0.0029592099599540234
],
[
-0.8572604656219482,
-0.7966693639755249,
-0.40218856930732727
],
[
-0.8862751126289368,
0.4305637776851654,
0.3792969286441803
],
[
-0.8135819435119629,
-0.5604532957077026,
0.6455419063568115
],
[
-0.6944704055786133,
-0.5016767978668213,
0.03469352051615715
],
[
0.6233897805213928,
0.8313664793968201,
0.20589536428451538
],
[
0.7390212416648865,
0.05115306004881859,
0.02002548985183239
],
[
0.9103673696517944,
1.6097880601882935,
-0.32768088579177856
],
[
0.6857185959815979,
0.4658178687095642,
-0.4287427067756653
],
[
-0.37619978189468384,
-0.757373034954071,
0.053769830614328384
],
[
0.3755449950695038,
-0.22299383580684662,
0.4126144051551819
],
[
0.17794924974441528,
0.3247082829475403,
0.37897855043411255
],
[
-0.12428893893957138,
-0.15452562272548676,
0.43353936076164246
],
[
1.2775107622146606,
-0.4615253508090973,
-0.6098784804344177
],
[
0.09736687690019608,
0.11138571798801422,
1.2675517797470093
],
[
0.2958618104457855,
0.209830641746521,
-0.9428985714912415
],
[
0.22143207490444183,
0.09761592745780945,
-0.002236549975350499
],
[
-0.46375665068626404,
0.31973758339881897,
-0.9283228516578674
],
[
0.35048362612724304,
0.4168868362903595,
1.1499592065811157
],
[
0.3485935926437378,
0.23318833112716675,
1.4889432191848755
],
[
0.09364067018032074,
0.270207941532135,
1.5487442016601562
],
[
0.07040403038263321,
-0.2253449559211731,
2.309180974960327
],
[
-0.04176592081785202,
0.040731269866228104,
-1.4464211463928223
],
[
-0.22734737396240234,
-0.07324793189764023,
-1.1553797721862793
],
[
-0.16484026610851288,
-0.17725354433059692,
-1.9410250186920166
],
[
-0.042053770273923874,
-0.25308653712272644,
-1.6092664003372192
],
[
-0.02420186996459961,
-0.053775008767843246,
-0.40875712037086487
],
[
0.14821502566337585,
0.09338050335645676,
-0.2028399258852005
],
[
0.08196599036455154,
0.012439089827239513,
-0.1320679783821106
],
[
-0.1971181184053421,
-0.2701653838157654,
0.5150588750839233
],
[
0.44481420516967773,
-0.8626521825790405,
0.015208509750664234
],
[
0.32250475883483887,
-0.34431031346321106,
0.2799466550350189
],
[
0.5390745401382446,
-0.8030424118041992,
-0.7399601340293884
],
[
0.09824743121862411,
1.0026026964187622,
-0.09621863812208176
],
[
0.4864116609096527,
-0.19893158972263336,
-0.476186066865921
],
[
0.3691836893558502,
-0.2662070691585541,
-0.3273260295391083
],
[
-0.01899860054254532,
0.19118596613407135,
-0.018757669255137444
],
[
0.8401692509651184,
1.002273678779602,
0.06081216037273407
],
[
-0.10388700664043427,
0.045525338500738144,
0.7714874744415283
],
[
-1.0497289896011353,
0.456282377243042,
-0.16676092147827148
],
[
-0.04876561835408211,
0.5547071099281311,
-0.4659964144229889
],
[
-0.345377117395401,
0.03273817151784897,
0.5692628622055054
],
[
-1.0670868158340454,
0.028029359877109528,
-0.29026156663894653
],
[
-0.3597409725189209,
-0.7790449857711792,
-1.1511355638504028
],
[
-0.6126152276992798,
-0.16562464833259583,
-0.6732991337776184
],
[
0.23382948338985443,
-1.2759443521499634,
-0.10325971245765686
],
[
0.11422230303287506,
-0.4601810574531555,
1.1640465259552002
],
[
-0.30753737688064575,
0.005244100000709295,
2.068927049636841
],
[
0.016813799738883972,
0.456876665353775,
2.051563262939453
],
[
-0.11376161128282547,
-0.5146995186805725,
1.6981722116470337
],
[
0.05628819018602371,
0.1409139484167099,
0.6934762001037598
],
[
0.46551164984703064,
0.28092846274375916,
0.0042009600438177586
],
[
0.04969197139143944,
-0.05243128910660744,
-0.12345495074987411
],
[
-0.27178314328193665,
0.1427324265241623,
0.23296579718589783
],
[
-0.15762245655059814,
-0.271984726190567,
0.5166760683059692
],
[
-0.5358930826187134,
-0.0237299595028162,
0.0498909093439579
],
[
-0.10724741965532303,
0.5773129463195801,
0.8458545804023743
],
[
-0.12826180458068848,
0.006810119841247797,
-0.12851722538471222
],
[
0.24992381036281586,
0.2885957360267639,
-1.589119791984558
],
[
0.7469332218170166,
0.09870986640453339,
-1.4682573080062866
],
[
0.28239163756370544,
-0.1807439923286438,
-1.45964777469635
],
[
-0.028063520789146423,
0.12948745489120483,
-2.060572862625122
]
]
| null | [
[
44.68867111206055,
0.7986249923706055,
-3.3298261165618896
],
[
0.7986249923706055,
51.287906646728516,
-2.66813588142395
],
[
-3.3298261165618896,
-2.66813588142395,
29.05051040649414
]
]
| true | null | null | -214.196167 | null | 1.026993 | 2.321218 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:29:42 | 6177354265988614349526463455229257890940544280721513092604819006256759728692760915288683094803884726398492121377380920212519514279438777316094956441256395 | PO_6177354265988614349526463 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter0_T960_8_mp-1239196_elastic_6"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 6416924121127473627931770203393798182284164599971327240702684341623758462513021238300256826324856804797550211029771110456619122691801195102352936338604979 | CO_6416924121127473627931770 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al33 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 33 | [
[
8.077859878540039,
0,
0
],
[
0,
8.077859878540039,
0
],
[
0,
0,
8.077859878540039
]
]
| [
[
2.4078269004821777,
2.336658000946045,
8.008496284484863
],
[
8.010055541992188,
2.363621950149536,
2.474245071411133
],
[
2.343010902404785,
8.068103790283203,
2.387916088104248
],
[
4.1414618492126465,
0.08725500106811523,
0.008437000215053558
],
[
6.033462047576904,
2.147955894470215,
0.04409100115299225
],
[
4.075581073760986,
2.0958850383758545,
2.070859909057617
],
[
6.019553184509277,
0.05415000021457672,
2.121864080429077
],
[
0.03085399977862835,
4.056857109069824,
0.04656499996781349
],
[
2.1435201168060303,
5.975182056427002,
0.04301600158214569
],
[
0.005903000012040138,
6.025461196899414,
2.184627056121826
],
[
2.054102897644043,
4.077628135681152,
2.0890049934387207
],
[
4.057009220123291,
4.124155044555664,
8.041090965270996
],
[
5.845046043395996,
5.801638126373291,
0.09420900046825409
],
[
4.065460205078125,
6.128725051879883,
2.0040929317474365
],
[
6.1289849281311035,
4.067078113555908,
2.0526371002197266
],
[
0.031168000772595406,
0.06089299917221069,
4.1890411376953125
],
[
2.0287699699401855,
2.0967929363250732,
4.0338897705078125
],
[
8.057320594787598,
2.1594951152801514,
5.984373092651367
],
[
2.2209460735321045,
0.08239500224590302,
6.002091884613037
],
[
4.066227912902832,
0.03529300168156624,
4.0577569007873535
],
[
6.109302997589111,
2.0805768966674805,
4.141615867614746
],
[
4.09834623336792,
2.068222999572754,
6.104537010192871
],
[
5.7757039070129395,
0.22563500702381134,
5.7755842208862305
],
[
0.04269399866461754,
4.125256061553955,
4.108293056488037
],
[
2.1227729320526123,
6.143514156341553,
4.081336975097656
],
[
0.1890060007572174,
5.741418838500977,
5.788951873779297
],
[
2.0272951126098633,
4.00416898727417,
6.161479949951172
],
[
4.111344814300537,
4.077144145965576,
4.104189872741699
],
[
6.185214996337891,
6.114416122436523,
4.177472114562988
],
[
4.1525068283081055,
6.101293087005615,
6.061709880828857
],
[
6.12787389755249,
4.153407096862793,
6.1415557861328125
],
[
0.5923089981079102,
0.7378550171852112,
0.7706459760665894
],
[
7.508419990539551,
7.539793968200684,
7.304129123687744
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10845920701820330854507596050397387156011898218465508640840366958209741973862123984199282759472988087022420508362220967817094547574734922944259802622940144 | 1 | VASP | DFT-PBE | null | [
[
-1.156662940979004,
-1.3070132732391357,
0.7315090894699097
],
[
0.12491708993911743,
-0.8770930767059326,
-1.1154553890228271
],
[
-1.0392162799835205,
0.12107843160629272,
-1.3263750076293945
],
[
-0.14672918617725372,
-0.28399181365966797,
0.1457369327545166
],
[
0.4705510139465332,
-0.4560486376285553,
0.025380030274391174
],
[
0.25261467695236206,
0.12244947254657745,
0.10598967224359512
],
[
0.5987424850463867,
-0.01976636052131653,
-0.3455613851547241
],
[
0.139351949095726,
-0.06471870094537735,
0.18841396272182465
],
[
-0.6604321599006653,
0.8852516412734985,
-0.10866177827119827
],
[
0.20041154325008392,
0.6842840313911438,
-0.7083940505981445
],
[
0.15591828525066376,
0.23510578274726868,
-0.00830512959510088
],
[
0.27852800488471985,
-0.07307765632867813,
0.2707260549068451
],
[
0.9784638285636902,
1.1219030618667603,
0.23227247595787048
],
[
0.22048279643058777,
-0.4348692297935486,
0.4524548649787903
],
[
-0.6764931678771973,
0.241218701004982,
0.3782842755317688
],
[
0.131522536277771,
-0.17513343691825867,
-0.17982272803783417
],
[
0.4635840952396393,
0.10711105167865753,
0.5848760604858398
],
[
0.2712181508541107,
-0.5496769547462463,
0.8501342535018921
],
[
-0.7587513327598572,
-0.11755172908306122,
0.710719883441925
],
[
0.4174242615699768,
0.055162061005830765,
-0.025381149724125862
],
[
-0.6929290890693665,
0.6701732873916626,
-0.47300979495048523
],
[
-0.11548183113336563,
0.7269318103790283,
-0.5435009002685547
],
[
0.6385494470596313,
-0.6081167459487915,
0.9459807276725769
],
[
0.04624997824430466,
-0.3622639775276184,
-0.47300660610198975
],
[
0.1905936896800995,
-0.662876546382904,
0.08223074674606323
],
[
0.20765288174152374,
1.3965445756912231,
1.5354660749435425
],
[
0.5149149894714355,
0.27940672636032104,
-0.8693434000015259
],
[
-0.0701165571808815,
0.1102520227432251,
-0.0825282409787178
],
[
-0.5786314606666565,
0.002182360040023923,
-0.6076209545135498
],
[
-0.4824611246585846,
-0.006550639867782593,
-0.04092014953494072
],
[
-0.2530326545238495,
-0.5872361660003662,
-0.34675708413124084
],
[
0.2096068263053894,
0.09598343819379807,
0.06958535313606262
],
[
0.11966393142938614,
-0.2690389156341553,
-0.05510973930358887
]
]
| null | [
[
24.755599975585938,
1.412781000137329,
4.563212871551514
],
[
1.412781000137329,
25.295717239379883,
4.5573410987854
],
[
4.563211917877197,
4.5573410987854,
26.683637619018555
]
]
| true | null | null | -118.003181 | null | 0.819138 | 2.085932 | {"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 | 2024-08-16T14:52:08 | 10414011944122818178202771965720168629053819798635119528582301293324185667479787462295880292371574655428877719941706447653328959970028166738284196099090246 | PO_1041401194412281817820277 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T240_0_mp-134_interstitials_FCC2_1"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 5465660656918066014686669290108465981543545226059913095758029078933150180066573595251627093803789379867648601222617914031835680532893399429782707414053170 | CO_5465660656918066014686669 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al64 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 64 | [
[
7.175087928771973,
0,
0
],
[
0,
10.250125885009766,
0
],
[
0,
0,
24.758792877197266
]
]
| [
[
0.044103000313043594,
1.9844390153884888,
3.1122539043426514
],
[
0.06429799646139145,
1.959017038345337,
15.50339412689209
],
[
0.006901999935507774,
5.962378025054932,
3.1379458904266357
],
[
0.026576999574899673,
5.9504218101501465,
15.512496948242188
],
[
3.9498229026794434,
1.9582109451293945,
3.088296890258789
],
[
3.960599899291992,
1.98893404006958,
15.464116096496582
],
[
3.9515581130981445,
5.92720890045166,
3.097196102142334
],
[
3.918973922729492,
5.903351783752441,
15.484583854675293
],
[
1.9529850482940674,
10.240818977355957,
3.0891671180725098
],
[
1.9569929838180542,
10.198017120361328,
15.474489212036133
],
[
1.9686349630355835,
3.933732032775879,
3.103656053543091
],
[
1.9940669536590576,
3.9562690258026123,
15.470344543457031
],
[
5.897019863128662,
10.213202476501465,
3.048180103302002
],
[
5.897532939910889,
10.221749305725098,
15.44068717956543
],
[
5.890626907348633,
3.9327340126037598,
3.058367967605591
],
[
5.8576741218566895,
3.977202892303467,
15.463517189025879
],
[
1.9740029573440552,
1.9558730125427246,
1.2302850484848022
],
[
1.96971595287323,
1.9379849433898926,
13.67375373840332
],
[
1.9421910047531128,
5.898324012756348,
1.2818490266799927
],
[
1.9943710565567017,
5.883078098297119,
13.674365043640137
],
[
5.869794845581055,
1.9570180177688599,
1.2510390281677246
],
[
5.882902145385742,
1.9840890169143677,
13.625795364379883
],
[
5.897801876068115,
5.893528938293457,
1.246103048324585
],
[
5.882233142852783,
5.9346418380737305,
13.611513137817383
],
[
7.156085968017578,
0.02340099960565567,
4.927909851074219
],
[
0.026294000446796417,
0.014964000321924686,
17.294700622558594
],
[
0.029201999306678772,
3.9539260864257812,
4.949581146240234
],
[
0.02676299959421158,
3.953908920288086,
17.317703247070312
],
[
3.950342893600464,
0.004358999896794558,
4.919673919677734
],
[
3.936110019683838,
0.007422999944537878,
17.298503875732422
],
[
3.9466190338134766,
3.940256118774414,
4.923567771911621
],
[
3.952749013900757,
3.9542829990386963,
17.289833068847656
],
[
1.9752780199050903,
0.030914999544620514,
9.292168617248535
],
[
1.9593009948730469,
10.248997688293457,
21.649614334106445
],
[
1.9633049964904785,
3.972520112991333,
9.315497398376465
],
[
1.9794600009918213,
3.916801929473877,
21.672990798950195
],
[
5.8897318840026855,
10.223258972167969,
9.329496383666992
],
[
5.894636154174805,
10.240737915039062,
21.705726623535156
],
[
5.904181003570557,
3.938616991043091,
9.315576553344727
],
[
5.860276222229004,
3.9186019897460938,
21.683887481689453
],
[
0.03607099875807762,
1.9842679500579834,
9.237713813781738
],
[
0.04848400130867958,
1.953341007232666,
21.61183738708496
],
[
0.0007019999902695417,
5.928651809692383,
9.280029296875
],
[
0.035711999982595444,
5.928244113922119,
21.626314163208008
],
[
3.9753589630126953,
1.9724220037460327,
9.28592586517334
],
[
3.9398839473724365,
1.979086995124817,
21.698673248291016
],
[
3.9520490169525146,
5.923594951629639,
9.30001163482666
],
[
3.924293041229248,
5.956594944000244,
21.66508674621582
],
[
0.008826999925076962,
0.010910999961197376,
7.457050800323486
],
[
0.007135999854654074,
10.221623420715332,
19.798818588256836
],
[
0.019294999539852142,
3.931739091873169,
7.429429054260254
],
[
0.021309999749064445,
3.969568967819214,
19.804250717163086
],
[
3.9436120986938477,
10.238436698913574,
7.445720195770264
],
[
3.927237033843994,
0.006972999777644873,
19.844018936157227
],
[
3.934382915496826,
3.956897020339966,
7.471272945404053
],
[
3.9482240676879883,
3.9344499111175537,
19.837642669677734
],
[
1.9938069581985474,
1.9981880187988281,
11.098669052124023
],
[
1.9708729982376099,
1.951719045639038,
23.483489990234375
],
[
1.9764779806137085,
5.915074825286865,
11.08616828918457
],
[
1.9722440242767334,
5.91014289855957,
23.490585327148438
],
[
5.909869194030762,
1.9468209743499756,
11.145209312438965
],
[
5.8714470863342285,
1.969236969947815,
23.518211364746094
],
[
5.885097980499268,
5.906610012054443,
11.115630149841309
],
[
5.9040608406066895,
5.894421100616455,
23.519359588623047
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7925546882530959889330827780351472033534391617922603060062690320241788305204539947393694342120855097169693099927142879572319579271215829173616576772327197 | 1 | VASP | DFT-PBE | null | [
[
2.805290460586548,
-0.4231519103050232,
1.9480358362197876
],
[
2.418534755706787,
0.3080448806285858,
1.8323882818222046
],
[
1.864213466644287,
1.4190034866333008,
2.0379364490509033
],
[
1.8614821434020996,
1.5466943979263306,
1.732622504234314
],
[
-0.21226866543293,
-0.12218306958675385,
0.08714792132377625
],
[
-0.19475750625133514,
-0.3090716004371643,
0.1263638287782669
],
[
-0.04598524048924446,
0.3042412996292114,
0.0885009616613388
],
[
0.14205904304981232,
0.5623872876167297,
0.0774393379688263
],
[
0.05040733888745308,
-0.35336270928382874,
-0.0775771513581276
],
[
0.16378192603588104,
-0.28570356965065,
-0.16290216147899628
],
[
0.15550029277801514,
0.19030916690826416,
-0.1250406801700592
],
[
-0.07558377832174301,
-0.07865135371685028,
0.006978809833526611
],
[
-1.9685426950454712,
-1.426475167274475,
-2.197620391845703
],
[
-2.136108636856079,
-1.4588829278945923,
-2.199934482574463
],
[
-2.8404006958007812,
0.371311753988266,
-1.9131337404251099
],
[
-2.518031120300293,
-0.2925344705581665,
-2.1601221561431885
],
[
0.007862159982323647,
-0.19431741535663605,
0.40911707282066345
],
[
0.03669511899352074,
-0.2148853838443756,
-0.2931888699531555
],
[
-0.0771884098649025,
-0.0429474413394928,
0.226799875497818
],
[
-0.20367184281349182,
0.09049787372350693,
-0.17644134163856506
],
[
-1.1513948440551758,
-0.389175683259964,
-1.4475767612457275
],
[
-1.0597316026687622,
-0.32646217942237854,
-1.1399242877960205
],
[
-1.0336277484893799,
0.02845855988562107,
-1.297895908355713
],
[
-0.9465703964233398,
0.012776399962604046,
-0.9937942624092102
],
[
1.187258005142212,
-0.02988870069384575,
1.8035662174224854
],
[
1.1424400806427002,
-0.09670493751764297,
1.7387291193008423
],
[
1.1329582929611206,
0.3987491726875305,
1.2478605508804321
],
[
1.2777011394500732,
0.3042456805706024,
1.4041969776153564
],
[
0.10750489681959152,
0.04716629907488823,
-0.43362465500831604
],
[
0.13481880724430084,
0.07607164978981018,
-0.306659996509552
],
[
0.02236150950193405,
0.22954946756362915,
-0.024322910234332085
],
[
-0.05054911971092224,
0.1656261831521988,
0.23179413378238678
],
[
0.042387258261442184,
-0.44064319133758545,
0.028022000566124916
],
[
0.02586439996957779,
-0.43226879835128784,
0.10232614725828171
],
[
0.14698688685894012,
-0.0015145400539040565,
-0.1698114573955536
],
[
0.05321748927235603,
0.31803855299949646,
-0.007666760124266148
],
[
-1.9507739543914795,
-1.491274118423462,
2.0745232105255127
],
[
-1.9813191890716553,
-1.6643126010894775,
1.842084288597107
],
[
-3.120818853378296,
0.10877551883459091,
2.1018741130828857
],
[
-2.5867135524749756,
0.37896594405174255,
1.9594502449035645
],
[
2.7733912467956543,
-0.38554874062538147,
-1.8336784839630127
],
[
2.6232998371124268,
0.13377726078033447,
-1.7457566261291504
],
[
2.30660080909729,
1.7227425575256348,
-2.483799934387207
],
[
1.7737557888031006,
1.3688480854034424,
-1.846295952796936
],
[
-0.17553995549678802,
-0.11328557133674622,
-0.10357431322336197
],
[
-0.12071820348501205,
-0.2681768834590912,
-0.23842984437942505
],
[
0.005397779867053032,
0.349656879901886,
-0.23871754109859467
],
[
0.08124545961618423,
0.20064468681812286,
-0.13594688475131989
],
[
1.1376804113388062,
-0.07806745916604996,
-1.705800175666809
],
[
0.9524917602539062,
-0.07573655247688293,
-1.2236099243164062
],
[
1.2599540948867798,
0.4407558739185333,
-1.379435420036316
],
[
1.1762466430664062,
0.35876989364624023,
-1.2053757905960083
],
[
0.1252952665090561,
0.10399045050144196,
0.4763043522834778
],
[
0.18214158713817596,
0.0742218866944313,
0.2979333698749542
],
[
0.009316599927842617,
0.21842145919799805,
-0.0031071000266820192
],
[
-0.05067570134997368,
0.2807419002056122,
0.02336362935602665
],
[
-0.044625941663980484,
-0.25658828020095825,
0.26194295287132263
],
[
-0.07122457027435303,
-0.24655286967754364,
-0.12162672728300095
],
[
-0.13279838860034943,
0.06720452755689621,
0.18814781308174133
],
[
-0.1516980230808258,
-0.06471160054206848,
-0.22890706360340118
],
[
-1.0879120826721191,
-0.3595779836177826,
1.2085353136062622
],
[
-0.9005597233772278,
-0.3403925895690918,
1.136742353439331
],
[
-1.2935811281204224,
0.07745031267404556,
1.8425207138061523
],
[
-1.002713918685913,
0.004902179818600416,
1.077995777130127
]
]
| null | [
[
12.268446922302246,
7.033201217651367,
-0.4101719856262207
],
[
7.033201217651367,
36.03813552856445,
-0.4460670053958893
],
[
-0.4101719856262207,
-0.4460670053958893,
60.29582977294922
]
]
| true | null | null | -196.918549 | null | 1.434084 | 3.802303 | {"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 | 2024-08-16T14:53:45 | 5372578463927697277369557808953160573990586933433917107869964889359719095695327550038288644474886466875484674530525332618692260710495860600954416127433492 | PO_5372578463927697277369557 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter0_T240_8_mp-1239196_elastic_4"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 2435386793718875252675832315372039871522612150290431373820467349717918202218928557035255819841297069397484887473941688847074682804794922612366491832032812 | CO_2435386793718875252675832 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al16 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 16 | [
[
5.861310005187988,
0,
0
],
[
0,
5.861310005187988,
0
],
[
0,
0,
6.440999984741211
]
]
| [
[
0.17394399642944336,
0.07799600064754486,
0.034136999398469925
],
[
0.18299099802970886,
0.13957400619983673,
3.247462034225464
],
[
0.1134990006685257,
3.223468065261841,
0.057989999651908875
],
[
0.0737989991903305,
3.2316770553588867,
3.2245259284973145
],
[
3.2196578979492188,
0.13672100007534027,
0.08729299902915955
],
[
3.239814043045044,
0.09399200230836868,
3.2534000873565674
],
[
3.28873610496521,
3.280972957611084,
0.09201200306415558
],
[
3.2609360218048096,
3.2090389728546143,
3.2677700519561768
],
[
1.7065470218658447,
1.7195219993591309,
1.678462028503418
],
[
1.6745150089263916,
1.69364595413208,
4.904812812805176
],
[
1.7052030563354492,
4.857746124267578,
1.6911189556121826
],
[
1.6606279611587524,
4.808319091796875,
4.8477349281311035
],
[
4.826757907867432,
1.6631220579147339,
1.6369349956512451
],
[
4.822719097137451,
1.6599719524383545,
4.86237907409668
],
[
4.805517196655273,
4.82432222366333,
1.6596839427947998
],
[
4.757621765136719,
4.889350891113281,
4.853243827819824
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4561292326286554606617012860272649824690994935711851569574202560180803451952453207102900595862968664571480907878558457897968647760606067310808073041287113 | 1 | VASP | DFT-PBE | null | [
[
1.8082129955291748,
2.242238759994507,
0.18590021133422852
],
[
1.560359001159668,
2.0589072704315186,
0.13849104940891266
],
[
1.3857065439224243,
0.10183931142091751,
-0.260396271944046
],
[
1.595603108406067,
-0.0852162092924118,
0.4570549726486206
],
[
-0.25725236535072327,
1.3959386348724365,
-0.3765667676925659
],
[
-0.30969852209091187,
1.9149024486541748,
0.0810655876994133
],
[
-0.701554536819458,
-0.5854331254959106,
-0.30033940076828003
],
[
-0.5037603378295898,
-0.2784537672996521,
0.0778394490480423
],
[
0.3592860698699951,
0.4363200068473816,
-0.16894708573818207
],
[
0.6222935914993286,
0.6149130463600159,
-0.08519460260868073
],
[
0.14154477417469025,
-2.117997169494629,
-0.24043172597885132
],
[
0.7119591236114502,
-1.7553856372833252,
0.14335672557353973
],
[
-1.4761701822280884,
0.1261744648218155,
-0.05016528069972992
],
[
-1.471885323524475,
0.47798585891723633,
0.24416767060756683
],
[
-1.8580302000045776,
-1.9215445518493652,
0.003950349986553192
],
[
-1.6065653562545776,
-2.6251564025878906,
0.1502702534198761
]
]
| null | [
[
35.01403045654297,
1.8287190198898315,
0.2140990048646927
],
[
1.8287190198898315,
34.010074615478516,
0.0069599999114871025
],
[
0.2140990048646927,
0.0069599999114871025,
39.95295715332031
]
]
| true | null | null | -53.452496 | null | 1.738137 | 3.081409 | {"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 | 2024-08-16T15:32:31 | 1385067588540215259994050167816465019968866739268794934775916927689618106857220229346827853049264526539767382601440880406422446705742488171010316261906468 | PO_1385067588540215259994050 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T240_2_mp-998860_elastic_13"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 2036538086482838767316205775307324977760987092528594608088739493973836079087505987612127977370016852257330758303184953460577311426899832282914562153673601 | CO_2036538086482838767316205 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
7.0392560958862305,
0,
0
],
[
2.3193600177764893,
5.222423076629639,
0
],
[
0,
0,
18.593969345092773
]
]
| [
[
1.7060539722442627,
3.0776989459991455,
5.386301040649414
],
[
2.088243007659912,
0.8135650157928467,
11.100358009338379
],
[
3.5488600730895996,
0.8105040192604065,
5.6306071281433105
],
[
2.7373909950256348,
0.5165690183639526,
14.925992965698242
],
[
4.738484859466553,
3.6150870323181152,
2.445664882659912
],
[
4.171502113342285,
1.9307509660720825,
13.339481353759766
],
[
7.2605719566345215,
2.1033051013946533,
1.282392978668213
],
[
7.958581924438477,
3.2771379947662354,
10.817655563354492
],
[
6.810771942138672,
2.7387070655822754,
3.940453052520752
],
[
4.156353950500488,
5.101665019989014,
0.2748909890651703
],
[
5.3924880027771,
1.6673680543899536,
7.9081268310546875
],
[
6.053661823272705,
4.5412468910217285,
12.279196739196777
],
[
9.17029094696045,
5.1533098220825195,
9.258700370788574
],
[
8.689349174499512,
4.645904064178467,
17.826614379882812
],
[
0.48440301418304443,
0.36722999811172485,
6.770547866821289
],
[
2.8031671047210693,
3.4406371116638184,
15.2294282913208
],
[
3.973778009414673,
0.517911970615387,
17.138471603393555
],
[
2.3574259281158447,
2.2665889263153076,
7.979193210601807
],
[
6.552742004394531,
3.5198140144348145,
14.683062553405762
],
[
4.105407238006592,
3.2144219875335693,
10.206564903259277
],
[
2.584038019180298,
1.2473130226135254,
3.2201409339904785
],
[
6.039527893066406,
1.492840051651001,
11.127134323120117
],
[
1.5139739513397217,
1.9034110307693481,
16.863819122314453
],
[
2.725739002227783,
4.549373149871826,
12.657231330871582
],
[
4.464831829071045,
3.4869489669799805,
5.747172832489014
],
[
6.359392166137695,
0.8399119973182678,
15.056224822998047
],
[
5.051631927490234,
0.41998299956321716,
1.7021980285644531
],
[
1.3963390588760376,
2.0893609523773193,
13.22062873840332
],
[
2.9729421138763428,
2.510387897491455,
0.6991649866104126
],
[
6.8389811515808105,
4.0987091064453125,
7.694371223449707
],
[
2.292829990386963,
4.911386013031006,
3.419152021408081
],
[
5.698852062225342,
2.6897308826446533,
17.672527313232422
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1721186017253703723522003349616207821957199623421180202297361970155824935586013494329464139856556751724556874856152214461123498188620706708042862528994471 | 1 | VASP | DFT-PBE | null | [
[
0.7599821090698242,
0.15996922552585602,
1.0344634056091309
],
[
-0.18671956658363342,
0.19953234493732452,
-1.4207417964935303
],
[
0.057522691786289215,
-0.16711504757404327,
0.650246262550354
],
[
-0.7257333993911743,
-0.7437836527824402,
-0.2579445242881775
],
[
0.08254259824752808,
-0.051290880888700485,
0.40145599842071533
],
[
0.9756857752799988,
0.6455683708190918,
-0.7775594592094421
],
[
0.28442975878715515,
0.058412179350852966,
-0.07497470825910568
],
[
0.4811723828315735,
0.37365826964378357,
-0.6012313365936279
],
[
-0.8949760794639587,
-0.3184531033039093,
-0.47870901226997375
],
[
0.16703182458877563,
-0.0232846699655056,
0.013134060427546501
],
[
-0.7715895771980286,
0.5144380331039429,
-0.10884770005941391
],
[
0.29343992471694946,
-0.5274403691291809,
0.14912305772304535
],
[
0.5778545141220093,
-0.815220832824707,
0.15781563520431519
],
[
0.07391916960477829,
-0.10922040790319443,
-0.1145382896065712
],
[
0.4531744718551636,
-0.06908241659402847,
-0.8835155367851257
],
[
0.33157145977020264,
0.7649845480918884,
-0.0229523703455925
],
[
0.3567202091217041,
-0.15541517734527588,
0.7571396827697754
],
[
0.0748530700802803,
0.2081763595342636,
0.31445255875587463
],
[
0.10617084056138992,
-0.1544245034456253,
0.6327787637710571
],
[
-0.3264753818511963,
0.07320298254489899,
-0.04217712953686714
],
[
-0.2919193208217621,
0.06465669721364975,
-0.6111109852790833
],
[
-0.5666583776473999,
0.00039159000152722,
0.6280224919319153
],
[
-0.884718120098114,
-0.12119773775339127,
0.6443376541137695
],
[
-0.08084928244352341,
-0.06853645294904709,
0.1614948958158493
],
[
0.2791128158569336,
0.0818309411406517,
-0.08084899187088013
],
[
-0.04491741955280304,
-0.21037264168262482,
0.1743631213903427
],
[
-0.5928970575332642,
-0.053969040513038635,
-0.19661583006381989
],
[
-0.6990979313850403,
0.2747787833213806,
0.4214768409729004
],
[
0.08676671236753464,
-0.09394019097089767,
-0.19941669702529907
],
[
0.24064718186855316,
-0.11231888830661774,
-0.18894660472869873
],
[
0.3696753978729248,
0.11518754810094833,
0.08114126324653625
],
[
0.014255460351705551,
0.2603001296520233,
-0.16140004992485046
]
]
| null | [
[
-22.6560115814209,
-1.9694759845733643,
2.150913953781128
],
[
-1.9694759845733643,
-23.34861183166504,
-3.065840005874634
],
[
2.150913953781128,
-3.065840005874634,
-14.763507843017578
]
]
| true | null | null | -109.881393 | null | 0.676507 | 1.446784 | {"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 | 2024-08-16T14:13:09 | 5896897028569099512843783606990603893155233741430636507015852331707768340499755078747709527300451205415197330688252198628796635172260119567971714620759167 | PO_5896897028569099512843783 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter1_1_mp-1183144_elastic_B222_dist03_2_4"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 10485223493506769412844876783213699880742345144201596066201322602382198339399620032957580744058558146881857953913953913894781781084042980322122987779907649 | CO_1048522349350676941284487 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
7.350852966308594,
0,
0
],
[
0,
7.350852966308594,
0
],
[
0,
0,
7.350852966308594
]
]
| [
[
0.23027299344539642,
0.2557530105113983,
0.25990501046180725
],
[
0.20199799537658691,
0.19501300156116486,
4.045347213745117
],
[
0.17999599874019623,
4.078567028045654,
0.2517249882221222
],
[
0.13707000017166138,
4.109817981719971,
4.112020969390869
],
[
4.055918216705322,
0.21994000673294067,
0.21736900508403778
],
[
4.076247215270996,
0.16435199975967407,
4.058760166168213
],
[
4.042430877685547,
4.058129787445068,
0.14027799665927887
],
[
4.077081203460693,
4.052378177642822,
4.12395715713501
],
[
0.11856599897146225,
2.0876429080963135,
2.1119298934936523
],
[
0.1765729933977127,
2.0913000106811523,
5.932493209838867
],
[
0.17409400641918182,
5.952535152435303,
2.110323905944824
],
[
0.21591900289058685,
5.9395527839660645,
5.946976184844971
],
[
4.054144859313965,
2.0779600143432617,
2.119565010070801
],
[
4.114595890045166,
2.08003306388855,
6.029867172241211
],
[
4.069908142089844,
5.972984790802002,
2.0724129676818848
],
[
4.035399913787842,
5.949649810791016,
5.96845817565918
],
[
2.0672719478607178,
0.17670099437236786,
2.0358569622039795
],
[
2.114680051803589,
0.22744999825954437,
5.937696933746338
],
[
2.0321290493011475,
4.041818141937256,
2.112060070037842
],
[
2.0609960556030273,
4.064892768859863,
6.04374885559082
],
[
5.927015781402588,
0.23175400495529175,
2.080862045288086
],
[
5.920877933502197,
0.24359199404716492,
5.943302154541016
],
[
6.000335216522217,
4.043223857879639,
2.0906898975372314
],
[
5.952442169189453,
4.060279846191406,
5.9706878662109375
],
[
2.068084955215454,
2.1082630157470703,
0.15844200551509857
],
[
2.058645009994507,
2.102607011795044,
4.0356597900390625
],
[
2.0538220405578613,
5.961262226104736,
0.19658499956130981
],
[
2.0768420696258545,
6.04443883895874,
4.0689568519592285
],
[
5.9637298583984375,
2.08439302444458,
0.2442370057106018
],
[
5.982144832611084,
2.0772109031677246,
4.0575971603393555
],
[
5.896789073944092,
5.925277233123779,
0.25788500905036926
],
[
5.923898220062256,
5.967173099517822,
4.06006383895874
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7454338361209658459943712528106851146794411090105352087100831813101511133177200029998692519055070564785297559658895436679078967751662185064247802696802023 | 1 | VASP | DFT-PBE | null | [
[
1.8822284936904907,
1.64789879322052,
1.5205377340316772
],
[
2.1654741764068604,
2.6057779788970947,
-0.447383314371109
],
[
2.576178550720215,
-0.8396979570388794,
1.8965424299240112
],
[
2.567605972290039,
-0.8913992643356323,
-0.9318154454231262
],
[
-0.8506287336349487,
2.170872211456299,
2.4183666706085205
],
[
-0.8425858020782471,
2.4708211421966553,
-0.532339870929718
],
[
-0.47222375869750977,
-0.5809083580970764,
2.876166820526123
],
[
-0.7895156741142273,
-0.47134891152381897,
-0.8354378342628479
],
[
3.071674346923828,
0.6280055642127991,
0.6581741571426392
],
[
2.6222457885742188,
0.8315027356147766,
-2.117920160293579
],
[
2.496382713317871,
-2.275526762008667,
0.6487312316894531
],
[
1.9191210269927979,
-1.8627190589904785,
-2.066711902618408
],
[
-0.6606756448745728,
0.7998253107070923,
0.38470935821533203
],
[
-1.0962928533554077,
0.6950492858886719,
-2.7786808013916016
],
[
-0.9627488255500793,
-2.3960204124450684,
0.875635027885437
],
[
-0.49961286783218384,
-2.178884267807007,
-2.5134592056274414
],
[
0.8395375609397888,
2.274399995803833,
1.1467615365982056
],
[
0.3707484304904938,
2.4665868282318115,
-2.1127092838287354
],
[
0.8884907960891724,
-0.26596057415008545,
0.5610349178314209
],
[
0.5154867768287659,
-0.5259571671485901,
-3.015930652618408
],
[
-2.4102365970611572,
1.9546984434127808,
0.9448069334030151
],
[
-2.01642107963562,
1.6387660503387451,
-2.0690722465515137
],
[
-2.898526906967163,
-0.3610466420650482,
0.9972566366195679
],
[
-2.4785871505737305,
-0.6152212619781494,
-2.2243967056274414
],
[
0.6728278994560242,
0.4193727672100067,
2.442755699157715
],
[
0.6904898881912231,
0.5224008560180664,
-0.24554000794887543
],
[
1.0037282705307007,
-2.410170316696167,
2.523068904876709
],
[
0.8149199485778809,
-2.9158878326416016,
-0.7827893495559692
],
[
-2.5405712127685547,
0.9842356443405151,
2.0596394538879395
],
[
-2.465376377105713,
0.7861868739128113,
-0.39948296546936035
],
[
-1.7543761730194092,
-1.8250856399536133,
1.6267063617706299
],
[
-2.358794927597046,
-2.4805238246917725,
-0.5073456168174744
]
]
| null | [
[
119.49382781982422,
-1.330957055091858,
0.4766710102558136
],
[
-1.330957055091858,
119.56893920898438,
0.6134660243988037
],
[
0.4766710102558136,
0.6134660243988037,
119.55706787109375
]
]
| true | null | null | -99.079727 | null | 2.888418 | 3.630739 | {"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 | 2024-08-16T14:18:12 | 6355941697815881566183622533821156092244033706247867455506922862809859218197229051769244919360386269265997067591352473985398848869471341699479460488239459 | PO_6355941697815881566183622 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T240_0_mp-134_elastic_18"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 571564674437869293553204089420712810538654675486230975380871555586404811848827570467138380748694470736258192019951606889140661476526505016804186478787558 | CO_5715646744378692935532040 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al31 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 31 | [
[
8.077859878540039,
0,
0
],
[
0,
8.077859878540039,
0
],
[
0,
0,
8.077859878540039
]
]
| [
[
0.33973801136016846,
0.14120200276374817,
4.510912895202637
],
[
0.04566099867224693,
4.550642013549805,
0.2135159969329834
],
[
8.00174331665039,
3.7618730068206787,
4.291553020477295
],
[
4.0876078605651855,
0.4961029887199402,
8.034010887145996
],
[
4.249382972717285,
7.686525821685791,
3.8284881114959717
],
[
4.056299209594727,
3.892378091812134,
7.852538108825684
],
[
3.6470930576324463,
3.864419937133789,
3.980876922607422
],
[
0.30209699273109436,
2.5454630851745605,
2.0909841060638428
],
[
0.13808399438858032,
2.0647270679473877,
6.187448024749756
],
[
0.4647899866104126,
6.4675397872924805,
2.036571979522705
],
[
0.14700500667095184,
6.2484869956970215,
6.417316913604736
],
[
4.2924089431762695,
2.186534881591797,
2.118206024169922
],
[
4.028024196624756,
1.6033459901809692,
5.649174213409424
],
[
4.286027908325195,
5.982447147369385,
1.77913498878479
],
[
3.9856159687042236,
6.427955150604248,
6.036045074462891
],
[
1.901162028312683,
0.4566490054130554,
1.623918056488037
],
[
2.162513017654419,
8.024934768676758,
6.198094844818115
],
[
2.0464930534362793,
4.409392833709717,
2.0431690216064453
],
[
1.853806972503662,
4.150708198547363,
6.05070686340332
],
[
6.448408126831055,
0.1428540050983429,
2.2658960819244385
],
[
6.447452068328857,
0.11738400161266327,
6.968576908111572
],
[
6.147815227508545,
4.239448070526123,
2.485352039337158
],
[
5.730006217956543,
3.63490891456604,
6.043291091918945
],
[
1.8131740093231201,
2.4786670207977295,
8.035133361816406
],
[
2.169574022293091,
1.5935349464416504,
3.9538838863372803
],
[
2.2032039165496826,
6.380610942840576,
0.07064200192689896
],
[
2.1339409351348877,
6.157314777374268,
3.986042022705078
],
[
6.407604217529297,
2.295902967453003,
0.5496339797973633
],
[
6.10056209564209,
1.9832379817962646,
4.1261820793151855
],
[
6.047892093658447,
5.912693977355957,
8.025602340698242
],
[
6.485869884490967,
6.037312984466553,
4.367458820343018
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7762790309003766732158541443233664952894066105721508286642022279254124561173471735338656873360761778465022973764752282377318794819823406152890793645541065 | 1 | VASP | DFT-PBE | null | [
[
-2.3626434803009033,
-1.2461111545562744,
-1.0449187755584717
],
[
0.27370932698249817,
-1.116856336593628,
0.22232289612293243
],
[
0.5058528780937195,
1.1344008445739746,
0.15004843473434448
],
[
-0.07423380762338638,
-0.2063455432653427,
0.7041149139404297
],
[
0.4422051012516022,
0.7197919487953186,
-0.50876384973526
],
[
-0.5287202596664429,
0.23989109694957733,
0.7456236481666565
],
[
0.8034323453903198,
0.5469156503677368,
0.7827416658401489
],
[
-0.26680314540863037,
-0.9838681221008301,
0.4177233874797821
],
[
-0.6885470747947693,
-0.10993847250938416,
0.5236769914627075
],
[
-1.5669126510620117,
0.11883112788200378,
0.3231845796108246
],
[
-0.08138605207204819,
0.16749225556850433,
-0.7669928073883057
],
[
-0.7083302736282349,
-0.37692394852638245,
-0.37406203150749207
],
[
0.6392576098442078,
0.5705267190933228,
0.7679060101509094
],
[
-0.4813942313194275,
0.2997989058494568,
0.5442964434623718
],
[
1.5493543148040771,
-1.68719482421875,
0.4237476587295532
],
[
0.4837043583393097,
-0.03793609142303467,
0.07959338277578354
],
[
-0.971297025680542,
1.114457368850708,
0.3490956127643585
],
[
0.5714448690414429,
-0.4269975423812866,
-0.48064348101615906
],
[
0.6436700820922852,
0.4824783504009247,
-0.07643748819828033
],
[
0.13981026411056519,
-0.4778358042240143,
-0.5045048594474792
],
[
0.1566893309354782,
0.6532222032546997,
-0.6965214610099792
],
[
-0.0453411303460598,
-0.038862571120262146,
-0.5921875238418579
],
[
0.8533807396888733,
0.9020867943763733,
-0.10048513114452362
],
[
0.8105857968330383,
-0.4729243218898773,
0.2360476851463318
],
[
0.5207328796386719,
1.2932991981506348,
-0.43780717253685
],
[
0.44815561175346375,
-0.5983211994171143,
0.08272337168455124
],
[
-0.1310858130455017,
-0.13202856481075287,
0.6583850979804993
],
[
-0.357883483171463,
-0.053429070860147476,
-1.1932969093322754
],
[
0.3088730573654175,
-0.7621299028396606,
-0.2682061791419983
],
[
-0.44985300302505493,
-0.02847518026828766,
-0.1291240006685257
],
[
-0.4364355504512787,
0.5130020380020142,
0.16268718242645264
]
]
| null | [
[
21.261552810668945,
0.13409799337387085,
1.6048500537872314
],
[
0.13409799337387085,
16.618244171142578,
0.44802001118659973
],
[
1.6048500537872314,
0.44802001118659973,
20.980365753173828
]
]
| true | null | null | -109.723343 | null | 1.06649 | 2.868228 | {"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 | 2024-08-16T14:54:40 | 12945545433044024601956894255360187713440672080619545560018008637729031999399971273514420584161340474702767945222782612461867960000774688083458122666895530 | PO_1294554543304402460195689 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T960_0_mp-134_vacancies_Vac_0_2"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 10281093353903587369068199519987064772824349451654544499042508743339468962717924149544253500912568875240582059775429183277718095568348601114911251237291247 | CO_1028109335390358736906819 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al64 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 64 | [
[
7.175087928771973,
0,
0
],
[
0,
7.175087928771973,
0
],
[
0,
0,
22.530500411987305
]
]
| [
[
0.25105398893356323,
1.9827840328216553,
3.231390953063965
],
[
0.09774799644947052,
1.9811149835586548,
15.5385103225708
],
[
0.24168099462985992,
5.810685157775879,
3.2255349159240723
],
[
0.1690399944782257,
5.74478816986084,
15.47506332397461
],
[
3.869152069091797,
1.967123031616211,
3.166018009185791
],
[
3.9350719451904297,
1.9797110557556152,
15.474357604980469
],
[
3.9048149585723877,
5.8784990310668945,
3.1341440677642822
],
[
3.9327430725097656,
5.816026210784912,
15.411211967468262
],
[
1.9820760488510132,
0.25774601101875305,
3.215559959411621
],
[
1.9812899827957153,
0.09740599989891052,
15.538491249084473
],
[
1.9671670198440552,
3.862643003463745,
3.1574769020080566
],
[
1.979910969734192,
3.934959888458252,
15.474119186401367
],
[
5.807971954345703,
0.24716900289058685,
3.233243942260742
],
[
5.744692802429199,
0.16903099417686462,
15.475208282470703
],
[
5.876952171325684,
3.8998680114746094,
3.140122890472412
],
[
5.816053867340088,
3.933042049407959,
15.411096572875977
],
[
2.070250988006592,
2.0712010860443115,
2.9238829612731934
],
[
1.969864010810852,
1.969918966293335,
13.652278900146484
],
[
2.0782039165496826,
5.6327080726623535,
2.71476411819458
],
[
1.9724459648132324,
5.875644207000732,
13.604936599731445
],
[
5.634932041168213,
2.075545072555542,
2.642482042312622
],
[
5.876313209533691,
1.9728269577026367,
13.60483169555664
],
[
5.653409004211426,
5.653286933898926,
2.3151960372924805
],
[
5.879726886749268,
5.879693031311035,
13.575578689575195
],
[
0.03499000146985054,
0.03458800166845322,
5.031591892242432
],
[
0.03403099998831749,
0.03419400006532669,
17.374828338623047
],
[
0.04228299856185913,
3.9454400539398193,
4.986991882324219
],
[
0.037227001041173935,
3.940932035446167,
17.34716796875
],
[
3.9444360733032227,
0.04151400178670883,
4.986544132232666
],
[
3.9407970905303955,
0.03704199939966202,
17.34720230102539
],
[
3.9464120864868164,
3.947190999984741,
4.921985149383545
],
[
3.9441170692443848,
3.943943977355957,
17.299819946289062
],
[
1.981632947921753,
0.09585600346326828,
9.220158576965332
],
[
1.981753945350647,
0.2576879858970642,
21.542829513549805
],
[
1.9804190397262573,
3.935070037841797,
9.282599449157715
],
[
1.967434048652649,
3.862420082092285,
21.60088348388672
],
[
5.744052886962891,
0.1679690033197403,
9.283018112182617
],
[
5.809444904327393,
0.2466910034418106,
21.525636672973633
],
[
5.816020965576172,
3.932884931564331,
9.345601081848145
],
[
5.8765082359313965,
3.9006481170654297,
21.618961334228516
],
[
0.09571599960327148,
1.9812060594558716,
9.22050952911377
],
[
0.2516089975833893,
1.9821170568466187,
21.528364181518555
],
[
0.1682409942150116,
5.744171142578125,
9.283181190490723
],
[
0.24150100350379944,
5.809737205505371,
21.53296661376953
],
[
3.9347400665283203,
1.979902982711792,
9.281821250915527
],
[
3.869080066680908,
1.9682250022888184,
21.593360900878906
],
[
3.9326400756835938,
5.815746784210205,
9.345337867736816
],
[
3.9055368900299072,
5.878558158874512,
21.62473487854004
],
[
0.03371100127696991,
0.03338000178337097,
7.384798049926758
],
[
0.035280998796224594,
0.03329399973154068,
19.724559783935547
],
[
0.036442000418901443,
3.941270112991333,
7.411600112915039
],
[
0.04155400022864342,
3.945902109146118,
19.768980026245117
],
[
3.94000506401062,
0.03659699857234955,
7.411728858947754
],
[
3.944053888320923,
0.041039999574422836,
19.76963996887207
],
[
3.943711996078491,
3.944211959838867,
7.459391117095947
],
[
3.946453094482422,
3.9467320442199707,
19.833572387695312
],
[
1.9702279567718506,
1.9706840515136719,
11.11051082611084
],
[
2.0704519748687744,
2.0709478855133057,
21.83830451965332
],
[
1.972646951675415,
5.876930236816406,
11.157326698303223
],
[
2.0784780979156494,
5.6327009201049805,
22.044206619262695
],
[
5.877565860748291,
1.9725229740142822,
11.157947540283203
],
[
5.635157108306885,
2.0756020545959473,
22.114416122436523
],
[
5.880410194396973,
5.8802571296691895,
11.185294151306152
],
[
5.653745174407959,
5.653860092163086,
22.447067260742188
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10416475085257763037755223666794139119290790056654685169824252120977701748808988349850615988655098886840486644967682544062013665880319737855473861893701636 | 1 | VASP | DFT-PBE | null | [
[
-1.2642033100128174,
-0.18185247480869293,
4.934624671936035
],
[
2.287214994430542,
0.4581802189350128,
1.3008719682693481
],
[
-1.4582041501998901,
-1.5758146047592163,
3.9758944511413574
],
[
1.9494364261627197,
-1.9824416637420654,
-0.05144380033016205
],
[
1.3912744522094727,
-0.8775161504745483,
4.788868427276611
],
[
-0.44378501176834106,
0.47086602449417114,
-0.02185416966676712
],
[
2.004020929336548,
-0.22787247598171234,
3.9522793292999268
],
[
-0.4210771322250366,
-2.3090550899505615,
-1.3849377632141113
],
[
-0.24882781505584717,
-0.9368404746055603,
4.557706832885742
],
[
0.45538076758384705,
2.297360897064209,
1.2967281341552734
],
[
-0.9760040640830994,
0.9829397797584534,
4.41306734085083
],
[
0.46896475553512573,
-0.44651418924331665,
-0.02316959947347641
],
[
-1.6784915924072266,
-1.1227468252182007,
4.142673492431641
],
[
-1.9815963506698608,
1.9507114887237549,
-0.04685404151678085
],
[
-0.38494858145713806,
1.5884193181991577,
4.1819987297058105
],
[
-2.306325912475586,
-0.4297845661640167,
-1.380447506904602
],
[
0.04750331863760948,
-0.029480470344424248,
-7.8056416511535645
],
[
-0.03588892146945,
-0.03540718927979469,
-0.08225850760936737
],
[
0.42950934171676636,
-0.18967346847057343,
-11.952107429504395
],
[
0.07298921793699265,
-0.7328133583068848,
-0.5999919772148132
],
[
-0.10267593711614609,
0.37031883001327515,
-13.400192260742188
],
[
-0.7350956201553345,
0.07145039737224579,
-0.6012487411499023
],
[
0.04057702049612999,
-0.010730530135333538,
-13.979825973510742
],
[
-0.665504515171051,
-0.6599417924880981,
-0.7507984042167664
],
[
0.9450650811195374,
0.8768684267997742,
3.1734962463378906
],
[
0.6501627564430237,
0.6528577208518982,
0.435077965259552
],
[
1.1044052839279175,
0.13983063399791718,
2.445587396621704
],
[
0.715573787689209,
-0.09157267957925797,
0.42629197239875793
],
[
0.06730218231678009,
1.0573081970214844,
2.425215482711792
],
[
-0.08957894891500473,
0.7135341167449951,
0.4363911747932434
],
[
0.140334814786911,
0.1844191998243332,
0.973106324672699
],
[
0.022499049082398415,
0.02511236071586609,
0.019001739099621773
],
[
0.4415092468261719,
2.3049075603485107,
-1.2770746946334839
],
[
-0.24668557941913605,
-0.9272744059562683,
-4.589483737945557
],
[
0.459898442029953,
-0.44664478302001953,
0.04368004947900772
],
[
-0.9739648699760437,
0.9720758199691772,
-4.449037075042725
],
[
-1.9829318523406982,
1.961503028869629,
0.06896062940359116
],
[
-1.682923674583435,
-1.141969084739685,
-4.1562299728393555
],
[
-2.321077585220337,
-0.4293880760669708,
1.4091523885726929
],
[
-0.3824024498462677,
1.6145118474960327,
-4.193883419036865
],
[
2.2981605529785156,
0.44844916462898254,
-1.2854655981063843
],
[
-1.242594838142395,
-0.17072169482707977,
-4.950985908508301
],
[
1.9607038497924805,
-1.9813365936279297,
0.07667680829763412
],
[
-1.4666239023208618,
-1.5788815021514893,
-3.988426923751831
],
[
-0.43937912583351135,
0.46567288041114807,
0.0447181798517704
],
[
1.3683092594146729,
-0.8738613724708557,
-4.80989408493042
],
[
-0.41962867975234985,
-2.32096004486084,
1.4133646488189697
],
[
2.0222506523132324,
-0.2257506400346756,
-3.972522258758545
],
[
0.6537253856658936,
0.6563671827316284,
-0.48139888048171997
],
[
0.9363925457000732,
0.8676087260246277,
-3.1073505878448486
],
[
0.7226881980895996,
-0.09338066726922989,
-0.46571558713912964
],
[
1.0889297723770142,
0.1367395669221878,
-2.3909945487976074
],
[
-0.08926084637641907,
0.7194434404373169,
-0.4770878553390503
],
[
0.07263828814029694,
1.0495648384094238,
-2.3706467151641846
],
[
0.024344610050320625,
0.0248459093272686,
-0.05742128938436508
],
[
0.14384469389915466,
0.1881735771894455,
-0.9388441443443298
],
[
-0.03736776113510132,
-0.03774150088429451,
0.05110399052500725
],
[
0.04309497028589249,
-0.033357489854097366,
7.898641109466553
],
[
0.07040434330701828,
-0.7306150197982788,
0.5709444880485535
],
[
0.43117260932922363,
-0.19077026844024658,
11.951704025268555
],
[
-0.7346333265304565,
0.06901396811008453,
0.5701341032981873
],
[
-0.10243325680494308,
0.3679954409599304,
13.356924057006836
],
[
-0.6625872850418091,
-0.6571150422096252,
0.7286362051963806
],
[
0.04658098891377449,
-0.007082290016114712,
13.979619979858398
]
]
| null | [
[
404.15289306640625,
0.12639500200748444,
-0.009415999986231327
],
[
0.12639500200748444,
406.77880859375,
-0.0032059999648481607
],
[
-0.009415999986231327,
-0.0032059999648481607,
163.86720275878906
]
]
| true | null | null | -111.21843 | null | 3.68886 | 13.979889 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:30:10 | 978742214488771874138369669010717146021589078486123295586687884532261583715843321793755279169442253324034361606071825777375457701405871975906806963346838 | PO_9787422144887718741383696 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter0_T240_8_mp-1239196_elastic_6"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 694855059655633253625218935715282747523030978828235314818765756213683365987906039567156185971986754529376487155313392988001118686523458824509923506616833 | CO_6948550596556332536252189 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
7.350852966308594,
0,
0
],
[
0,
7.350852966308594,
0
],
[
0,
0,
10.50121784210205
]
]
| [
[
0.23064300417900085,
0.2197899967432022,
10.468911170959473
],
[
0.2442229986190796,
0.2433139979839325,
4.113907814025879
],
[
0.1233220025897026,
4.061430931091309,
10.481793403625488
],
[
0.17780600488185883,
4.078506946563721,
4.075454235076904
],
[
4.054296970367432,
0.15420399606227875,
10.467594146728516
],
[
4.059223175048828,
0.22856199741363525,
4.110448837280273
],
[
4.109336853027344,
4.074286937713623,
0.05265900120139122
],
[
4.050433158874512,
4.048216819763184,
4.0799970626831055
],
[
0.1806900054216385,
2.082850933074951,
2.0299201011657715
],
[
0.13783599436283112,
2.0784459114074707,
6.187664031982422
],
[
0.2748219966888428,
5.872038841247559,
2.049062967300415
],
[
0.2695559859275818,
5.882526874542236,
6.168127059936523
],
[
4.050181865692139,
2.077655076980591,
2.0382580757141113
],
[
4.077168941497803,
2.041187047958374,
6.151041030883789
],
[
4.059319019317627,
5.963478088378906,
2.085592031478882
],
[
4.075345039367676,
6.010573863983154,
6.196538925170898
],
[
2.101201057434082,
0.20347799360752106,
2.032582998275757
],
[
2.0791289806365967,
0.16257800161838531,
6.1499152183532715
],
[
2.0477280616760254,
4.040328025817871,
2.090559959411621
],
[
2.127784013748169,
4.0242180824279785,
6.163638114929199
],
[
5.910539150238037,
0.24281300604343414,
2.046057939529419
],
[
5.915019989013672,
0.22909200191497803,
6.176074981689453
],
[
5.940381050109863,
4.072403907775879,
2.0833780765533447
],
[
5.983063220977783,
4.093130111694336,
6.1440300941467285
],
[
2.0701539516448975,
2.1039910316467285,
0.0239499993622303
],
[
2.050827980041504,
2.1096549034118652,
4.098827838897705
],
[
2.0990641117095947,
5.9654998779296875,
10.47242259979248
],
[
2.096050977706909,
5.94847297668457,
4.10276985168457
],
[
5.97720193862915,
2.074012041091919,
10.480969429016113
],
[
5.954739093780518,
2.1162219047546387,
4.076117992401123
],
[
5.874217987060547,
5.879772186279297,
0.028449999168515205
],
[
5.866625785827637,
5.8952860832214355,
4.064789772033691
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1806746252042258790988503030464284193977970382666048800599026042088450137346875383209054960684154303637780146905333560358981480735288036805589400702246296 | 1 | VASP | DFT-PBE | null | [
[
1.0276374816894531,
0.8378371596336365,
-0.822062611579895
],
[
0.886193037033081,
0.9160597324371338,
0.0827370211482048
],
[
1.7404288053512573,
-0.451467901468277,
-0.7802566289901733
],
[
1.7944384813308716,
-0.6130070686340332,
0.46904653310775757
],
[
-0.3882001042366028,
1.6301854848861694,
-0.7199828028678894
],
[
-0.6409677267074585,
1.505937099456787,
0.11477772146463394
],
[
-0.8585215210914612,
-0.6950883269309998,
-0.4244927167892456
],
[
-0.5848388671875,
-0.5187016725540161,
0.40742212533950806
],
[
1.6393091678619385,
0.5994096994400024,
-0.08014511317014694
],
[
1.5647258758544922,
0.6152172088623047,
0.7136823534965515
],
[
0.8327697515487671,
-0.5563765168190002,
-0.23090781271457672
],
[
0.91840660572052,
-0.8917930126190186,
0.7149038314819336
],
[
-0.44824787974357605,
0.5389030575752258,
-0.1946115344762802
],
[
-0.44152992963790894,
0.6672335863113403,
0.3629226088523865
],
[
-0.7816219329833984,
-1.5686653852462769,
-0.29469722509384155
],
[
-0.614491879940033,
-1.6850894689559937,
0.6761268377304077
],
[
0.36854860186576843,
1.5090441703796387,
-0.04395046830177307
],
[
0.3937673568725586,
1.674214482307434,
0.829767644405365
],
[
0.8421732187271118,
-0.4814785122871399,
-0.4743981659412384
],
[
0.33981963992118835,
-0.33907848596572876,
0.2794523239135742
],
[
-0.9754337668418884,
0.9251418709754944,
-0.182037815451622
],
[
-0.6965487003326416,
0.7878820300102234,
0.7100815773010254
],
[
-1.5670164823532104,
-0.7721269726753235,
-0.3486887216567993
],
[
-1.70795738697052,
-0.6183000802993774,
0.7907341122627258
],
[
0.4532098174095154,
0.4276201128959656,
-0.43500658869743347
],
[
0.5847810506820679,
0.3474308252334595,
0.24926185607910156
],
[
0.28345590829849243,
-1.6217819452285767,
-0.6878353357315063
],
[
0.6469787955284119,
-1.5263755321502686,
0.12605543434619904
],
[
-1.6007503271102905,
0.31054234504699707,
-0.827153205871582
],
[
-1.541849970817566,
0.33343881368637085,
0.31057578325271606
],
[
-0.7036667466163635,
-0.5348363518714905,
-0.8119978308677673
],
[
-0.7650281190872192,
-0.7519282698631287,
0.5206276178359985
]
]
| null | [
[
69.0545654296875,
0.8150690197944641,
-0.21347500383853912
],
[
0.8150690197944641,
69.29851531982422,
0.21326899528503418
],
[
-0.21347500383853912,
0.21326899528503418,
25.89609718322754
]
]
| true | null | null | -106.096474 | null | 1.434224 | 1.981079 | {"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 | 2024-08-16T14:12:37 | 7750144855631789537716903295788713495938191819994108750347807746370005775898289728068692528468971427942362871453469848611633918803874711240718805310601276 | PO_7750144855631789537716903 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T240_0_mp-134_elastic_7"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 10083927772389041271196810457526596726768369660764540564410131619381248521136235596483778093248948687664888802621171827402144692155363038035429752225141048 | CO_1008392777238904127119681 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al64 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 64 | [
[
7.175087928771973,
2.1525259017944336,
0
],
[
0,
7.175087928771973,
0
],
[
0,
0,
22.530500411987305
]
]
| [
[
0.2791939973831177,
1.9961869716644287,
3.1742360591888428
],
[
0.3957369923591614,
2.02695894241333,
15.477746963500977
],
[
0.28582000732421875,
5.917229175567627,
3.151124954223633
],
[
0.2197760045528412,
6.003645896911621,
15.403087615966797
],
[
3.927138090133667,
1.9719699621200562,
3.160633087158203
],
[
3.938425064086914,
1.965878963470459,
15.477924346923828
],
[
3.937448024749756,
5.854849815368652,
3.0990519523620605
],
[
3.9095890522003174,
5.817458152770996,
15.41167163848877
],
[
1.974073052406311,
7.419886112213135,
3.318753957748413
],
[
2.0117900371551514,
7.262810230255127,
15.53011703491211
],
[
1.9659650325775146,
3.8951680660247803,
3.182842969894409
],
[
1.985806941986084,
3.946523904800415,
15.477506637573242
],
[
5.604610919952393,
7.325812816619873,
3.3169050216674805
],
[
5.682284832000732,
7.079259872436523,
15.525447845458984
],
[
5.4402241706848145,
3.8940351009368896,
3.17103910446167
],
[
5.5057878494262695,
3.8827109336853027,
15.464509963989258
],
[
2.0494139194488525,
2.0152089595794678,
2.2602291107177734
],
[
1.9847240447998047,
1.9705489873886108,
13.61622428894043
],
[
2.0258400440216064,
5.687828063964844,
2.2043869495391846
],
[
1.9773930311203003,
5.884807109832764,
13.585042953491211
],
[
5.916587829589844,
2.063077926635742,
2.373953104019165
],
[
5.903763771057129,
1.9802839756011963,
13.61582088470459
],
[
6.052435874938965,
5.677802085876465,
2.2413480281829834
],
[
5.919067859649658,
5.875584125518799,
13.581937789916992
],
[
7.161387920379639,
2.185534954071045,
5.092923164367676
],
[
7.153048992156982,
2.2027370929718018,
17.27294921875
],
[
0.0035290000960230827,
3.937217950820923,
5.065686225891113
],
[
0.003639000002294779,
3.935774087905884,
17.225875854492188
],
[
3.9410910606384277,
7.202448844909668,
5.117806911468506
],
[
3.9421908855438232,
7.215117931365967,
17.26716423034668
],
[
3.9353859424591064,
3.943152904510498,
5.07938289642334
],
[
3.92940092086792,
3.939091920852661,
17.231216430664062
],
[
2.008802890777588,
7.275241851806641,
9.213526725769043
],
[
1.9867019653320312,
7.421444892883301,
21.4800968170166
],
[
1.9815160036087036,
3.939919948577881,
9.2739839553833
],
[
1.9816590547561646,
3.888577938079834,
21.607929229736328
],
[
5.683279991149902,
7.0840067863464355,
9.216235160827637
],
[
5.59396505355835,
7.336396217346191,
21.485246658325195
],
[
5.516053199768066,
3.877068042755127,
9.275894165039062
],
[
5.440317153930664,
3.892353057861328,
21.618249893188477
],
[
0.40363699197769165,
2.0257210731506348,
9.265666961669922
],
[
0.2705039978027344,
1.9966319799423218,
21.621795654296875
],
[
0.2272080034017563,
6.004845142364502,
9.341771125793457
],
[
0.27568700909614563,
5.909299850463867,
21.66387367248535
],
[
3.9345688819885254,
1.972594976425171,
9.27193832397461
],
[
3.923321008682251,
1.97952401638031,
21.620779037475586
],
[
3.902815103530884,
5.811008930206299,
9.339917182922363
],
[
3.9405269622802734,
5.851020812988281,
21.6868953704834
],
[
7.150733947753906,
2.218748092651367,
7.484111785888672
],
[
7.172165870666504,
2.1871049404144287,
19.70589256286621
],
[
0.008353999815881252,
3.922189950942993,
7.52915096282959
],
[
0.008953999727964401,
3.9344239234924316,
19.733129501342773
],
[
3.9334468841552734,
7.218551158905029,
7.484770774841309
],
[
3.9326419830322266,
7.207332134246826,
19.692520141601562
],
[
3.934922933578491,
3.937769889831543,
7.536992073059082
],
[
3.9308080673217773,
3.932094097137451,
19.73163414001465
],
[
1.982367992401123,
1.9720020294189453,
11.090290069580078
],
[
2.054845094680786,
2.0215930938720703,
22.44175910949707
],
[
1.9774140119552612,
5.8852620124816895,
11.130803108215332
],
[
2.0390939712524414,
5.675364017486572,
22.494022369384766
],
[
5.905362129211426,
1.990563988685608,
11.09758472442627
],
[
5.90189790725708,
2.066890001296997,
22.357561111450195
],
[
5.9275431632995605,
5.860501766204834,
11.137149810791016
],
[
6.039752960205078,
5.6715989112854,
22.47522735595703
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5645445178376321244451384908149914556983715647870692362021085946391185747122809060341754959415342041164698815431623234235235857600122372770762734475467647 | 1 | VASP | DFT-PBE | null | [
[
0.5753143429756165,
-0.7156996130943298,
4.524973392486572
],
[
3.7174220085144043,
0.7075823545455933,
0.22389917075634003
],
[
2.686404228210449,
-2.530661106109619,
3.2804148197174072
],
[
2.987349271774292,
-0.3290577828884125,
-2.415839195251465
],
[
-0.10294508188962936,
-0.21491451561450958,
4.038521766662598
],
[
-0.5482224225997925,
-0.2456265091896057,
-0.25893840193748474
],
[
0.006423010025173426,
-1.9953315258026123,
1.5754503011703491
],
[
-2.214491844177246,
-3.460326671600342,
-2.0951080322265625
],
[
1.489034652709961,
1.1779733896255493,
6.549098014831543
],
[
1.9463356733322144,
3.161329746246338,
1.3239537477493286
],
[
0.1804886907339096,
-0.7765999436378479,
5.5849609375
],
[
0.4362480342388153,
0.20962297916412354,
-0.34674352407455444
],
[
-5.521339416503906,
1.6200661659240723,
5.898856163024902
],
[
-2.6968393325805664,
0.216523215174675,
1.3047727346420288
],
[
-7.502788066864014,
0.5435221791267395,
4.032831192016602
],
[
-3.1513328552246094,
-0.7165483832359314,
-0.965347170829773
],
[
2.0821070671081543,
0.5191659927368164,
-9.905566215515137
],
[
0.730293869972229,
0.054852571338415146,
-0.45737946033477783
],
[
2.454493284225464,
-0.3788090646266937,
-9.3839750289917
],
[
0.2799037992954254,
-0.7420640587806702,
-0.8497125506401062
],
[
1.945966362953186,
1.0324888229370117,
-7.652093410491943
],
[
-0.3458247780799866,
0.10628186166286469,
-0.008854599669575691
],
[
3.6205430030822754,
0.0675002932548523,
-5.693714618682861
],
[
0.4365788400173187,
-1.347867727279663,
-0.8412887454032898
],
[
-0.5360682010650635,
0.9961720705032349,
0.3780028522014618
],
[
-0.7098183631896973,
1.5919911861419678,
1.3676555156707764
],
[
-0.016093770042061806,
0.026520149782299995,
-0.27161842584609985
],
[
0.34108537435531616,
-0.13987764716148376,
0.40096205472946167
],
[
-0.48030567169189453,
0.44375401735305786,
0.8093264698982239
],
[
-0.388720840215683,
0.9641135334968567,
1.549558401107788
],
[
-0.7488628625869751,
0.20930571854114532,
0.7224964499473572
],
[
-0.9617030024528503,
-0.051710568368434906,
1.1669973134994507
],
[
2.0497846603393555,
3.121253728866577,
-1.44491708278656
],
[
1.1106013059616089,
0.9864383339881897,
-6.998493671417236
],
[
0.47354042530059814,
0.292948842048645,
0.2994500696659088
],
[
-0.01395384967327118,
-0.9107276797294617,
-6.126097202301025
],
[
-2.8242690563201904,
0.270575612783432,
-1.3983585834503174
],
[
-5.8613128662109375,
1.820521354675293,
-6.257130146026611
],
[
-3.138563871383667,
-0.6506689786911011,
0.9810599088668823
],
[
-7.923658847808838,
0.4787435531616211,
-4.286723613739014
],
[
3.5258946418762207,
0.7310048937797546,
-0.3314622938632965
],
[
0.3009789288043976,
-1.0534552335739136,
-4.557241439819336
],
[
2.8938286304473877,
-0.5231443047523499,
2.279930830001831
],
[
2.4290285110473633,
-2.4789464473724365,
-3.2049834728240967
],
[
-0.5152559280395508,
-0.2923629581928253,
0.20332829654216766
],
[
0.27474159002304077,
-0.26894834637641907,
-4.258710861206055
],
[
-2.0292556285858154,
-3.2935965061187744,
2.020659923553467
],
[
0.4426673352718353,
-1.930395483970642,
-1.7872593402862549
],
[
-0.7244872450828552,
1.5869711637496948,
-1.0591108798980713
],
[
-0.5143760442733765,
0.9172154068946838,
-0.6815734505653381
],
[
0.31673210859298706,
-0.10383260995149612,
-0.16135257482528687
],
[
-0.04972153156995773,
0.06298883259296417,
-0.013846729882061481
],
[
-0.3779590427875519,
0.9470444917678833,
-1.0146234035491943
],
[
-0.4856750965118408,
0.48963093757629395,
-1.5684094429016113
],
[
-1.0679640769958496,
-0.04495089873671532,
-1.0784766674041748
],
[
-0.7730369567871094,
0.2490556240081787,
-1.2601600885391235
],
[
0.8364091515541077,
0.057704899460077286,
0.8124417066574097
],
[
2.097555637359619,
0.555135190486908,
10.717212677001953
],
[
0.3077159821987152,
-0.8110573887825012,
1.113749623298645
],
[
2.662259817123413,
-0.39922651648521423,
10.143385887145996
],
[
-0.3404732346534729,
0.09431368857622147,
0.1725323349237442
],
[
2.291219711303711,
1.2483925819396973,
7.977262496948242
],
[
0.4756322205066681,
-1.3974270820617676,
0.9446761012077332
],
[
4.160738945007324,
0.24504515528678894,
6.236649990081787
]
]
| null | [
[
336.8138427734375,
29.234350204467773,
0.8075379729270935
],
[
29.234350204467773,
263.9070739746094,
0.12368600070476532
],
[
0.8075379729270935,
0.12368600070476532,
184.39505004882812
]
]
| true | null | null | -147.453156 | null | 3.756764 | 10.93465 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:15:53 | 8762809748826779327810610396226011661634773168720014426991355190599017052198633721472271046609080467674922587029419929822150995259651175569624563337370813 | PO_8762809748826779327810610 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter0_T240_8_mp-1239196_elastic_6"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 1369753095865777879094286188356081983648969366393729483444293049319891414743698306023190078607767580548299984513368234185967183534996516342626174638761226 | CO_1369753095865777879094286 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
5.714292049407959,
0,
0
],
[
-2.8571460247039795,
4.948721885681152,
0
],
[
0,
0,
24.172161102294922
]
]
| [
[
4.315079212188721,
1.4687210321426392,
0.13689599931240082
],
[
0.9104300141334534,
2.2654459476470947,
14.37153434753418
],
[
-2.105681896209717,
4.680551052093506,
5.419979095458984
],
[
-0.06338000297546387,
4.2844109535217285,
16.03090476989746
],
[
2.97617506980896,
0.7365180253982544,
7.346088886260986
],
[
-0.8159180283546448,
3.5476551055908203,
18.481430053710938
],
[
2.4972639083862305,
0.2946789860725403,
3.130342960357666
],
[
-2.304094076156616,
4.927749156951904,
10.861953735351562
],
[
0.8056150078773499,
2.528515100479126,
3.0279979705810547
],
[
4.260281085968018,
0.34940600395202637,
21.415084838867188
],
[
-1.27811598777771,
3.4616899490356445,
8.521533012390137
],
[
5.370006084442139,
0.4971979856491089,
16.118553161621094
],
[
-1.028249979019165,
1.8881399631500244,
12.060505867004395
],
[
1.9245309829711914,
2.609792947769165,
20.260669708251953
],
[
-0.6053659915924072,
2.218432903289795,
5.594985008239746
],
[
3.202014923095703,
2.401031017303467,
15.68519401550293
],
[
-0.2951430082321167,
2.94108510017395,
21.41218376159668
],
[
-0.19280000030994415,
0.9599930047988892,
7.949594974517822
],
[
3.502877950668335,
2.983396053314209,
2.357184886932373
],
[
0.4853549897670746,
4.324707984924316,
10.419240951538086
],
[
1.3595099449157715,
0.674015998840332,
21.968772888183594
],
[
1.4009079933166504,
3.210874080657959,
7.987401008605957
],
[
3.000114917755127,
3.6153628826141357,
23.441701889038086
],
[
5.002213954925537,
0.11669600009918213,
3.21547794342041
],
[
4.029685974121094,
0.37155699729919434,
18.50799560546875
],
[
2.3975110054016113,
2.372248888015747,
10.324728012084961
],
[
1.9213639497756958,
2.585345983505249,
5.417778968811035
],
[
3.0800349712371826,
4.093420028686523,
13.24564266204834
],
[
-0.42631998658180237,
4.200218200683594,
0.13391999900341034
],
[
1.2228269577026367,
1.1964869499206543,
18.137218475341797
],
[
1.1786129474639893,
1.7531050443649292,
0.5126169919967651
],
[
2.8441460132598877,
0.6723780035972595,
13.509096145629883
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8568394530220524226321166368673387206601886871316138149789171438155485973533141166184919580643763775734522249525320657110134830331963506172229595588233886 | 1 | VASP | DFT-PBE | null | [
[
-0.3522745370864868,
-0.620555579662323,
-0.08961217105388641
],
[
-0.833943784236908,
0.28486016392707825,
-0.3452388644218445
],
[
0.6003941893577576,
0.13440236449241638,
0.5128076672554016
],
[
-0.11693412810564041,
0.11415193229913712,
-0.21008388698101044
],
[
-0.6159375309944153,
0.1866229921579361,
-0.09920963644981384
],
[
-0.4583289325237274,
-0.9627438187599182,
0.5237125158309937
],
[
-1.0437828302383423,
-0.06199587136507034,
-0.20123639702796936
],
[
0.40256595611572266,
0.35863006114959717,
-0.9154254794120789
],
[
-0.5786786675453186,
0.35908204317092896,
-0.04134542867541313
],
[
-0.16341747343540192,
-0.12221875786781311,
0.06911741197109222
],
[
-0.7353889346122742,
0.14374661445617676,
-0.22056783735752106
],
[
0.026394879445433617,
-0.3078822195529938,
-0.5171980857849121
],
[
0.34767842292785645,
0.26530614495277405,
-0.22646036744117737
],
[
1.2072980403900146,
0.5486776828765869,
-0.5299569964408875
],
[
-1.0826791524887085,
0.14738422632217407,
-0.24985334277153015
],
[
0.4981829524040222,
0.2818460762500763,
0.5834249258041382
],
[
-1.1151518821716309,
0.22765293717384338,
0.5462730526924133
],
[
0.6345110535621643,
-0.6904371380805969,
0.45431265234947205
],
[
0.48481285572052,
-0.33235493302345276,
-0.08964163064956665
],
[
0.0028674600180238485,
0.5406996011734009,
0.44924473762512207
],
[
0.12697044014930725,
-0.30130529403686523,
0.2815357446670532
],
[
0.2644031047821045,
0.28541895747184753,
-0.2554875910282135
],
[
-1.3976795673370361,
0.13014043867588043,
-0.5546750426292419
],
[
0.4682827591896057,
0.45888733863830566,
-0.1054069995880127
],
[
0.3039257824420929,
0.47840800881385803,
0.1832384169101715
],
[
0.21948890388011932,
-0.6868742108345032,
0.2973209321498871
],
[
1.0875786542892456,
-0.30891942977905273,
-0.0019804900512099266
],
[
-0.16335153579711914,
-0.0969109907746315,
0.9366436004638672
],
[
1.1878165006637573,
0.12133253365755081,
0.38300856947898865
],
[
0.04527990147471428,
0.18085886538028717,
-0.10246594250202179
],
[
0.6935776472091675,
-0.04437723010778427,
-0.27383702993392944
],
[
0.0555463507771492,
-0.711503267288208,
-0.19099195301532745
]
]
| null | [
[
-13.519750595092773,
1.5228439569473267,
0.33538898825645447
],
[
1.5228439569473267,
-24.772418975830078,
0.6315379738807678
],
[
0.33538898825645447,
0.6315379738807678,
-20.352615356445312
]
]
| true | null | null | -109.298363 | null | 0.810185 | 1.509341 | {"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 | 2024-08-16T14:13:22 | 3174324338383649321211434796292306801556639782467621310275662363832039619628326129270965192822327428371781856203019926677939899222644519318797064659675588 | PO_3174324338383649321211434 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter1_1_mp-1183144_elastic_B222_dist03_4_7"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 2772330084288908283910915162476837884929882520763337902886030944146663117264170534448025620966009848925734446720467072109671590167998883648347098913077087 | CO_2772330084288908283910915 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al16 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 16 | [
[
5.861310005187988,
1.7583930492401123,
0
],
[
0,
5.861310005187988,
0
],
[
0,
0,
5.861310005187988
]
]
| [
[
0.07453799992799759,
0.10172200202941895,
0.12090200185775757
],
[
0.028251999989151955,
0.07761500030755997,
3.3046998977661133
],
[
0.12673400342464447,
3.2720210552215576,
0.03547399863600731
],
[
0.03504699841141701,
3.3198580741882324,
3.24760103225708
],
[
3.3173460960388184,
5.938619136810303,
0.06454800069332123
],
[
3.2860610485076904,
5.910037040710449,
3.2773189544677734
],
[
3.321319103240967,
3.2638111114501953,
0.013282000087201595
],
[
3.3029799461364746,
3.2742860317230225,
3.2566471099853516
],
[
1.7107269763946533,
1.671205997467041,
1.6557769775390625
],
[
1.6274720430374146,
1.636497974395752,
4.833529949188232
],
[
1.617231011390686,
4.876028060913086,
1.656622052192688
],
[
1.6215159893035889,
4.843289852142334,
4.861339092254639
],
[
4.856147766113281,
1.6123050451278687,
1.6527010202407837
],
[
4.858541965484619,
1.6570889949798584,
4.865944862365723
],
[
4.87478494644165,
4.890253067016602,
1.657122015953064
],
[
4.803724765777588,
4.928075790405273,
4.845509052276611
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10514988411423064689800543133052077045111944830327438193221492898024300499457058905313602736356209242019413169746011717856817431203582788611444461792796468 | 1 | VASP | DFT-PBE | null | [
[
22.12959861755371,
7.272945880889893,
12.394719123840332
],
[
9.943278312683105,
3.721452474594116,
-2.394719123840332
],
[
23.17949867248535,
1.9229859113693237,
11.677573204040527
],
[
11.2754545211792,
1.0658259391784668,
1.2760776281356812
],
[
-2.4927597045898438,
3.487785816192627,
3.7865793704986572
],
[
-0.7775623798370361,
1.9970494508743286,
-0.8239436745643616
],
[
-0.7071149349212646,
-0.41511988639831543,
2.1501872539520264
],
[
-0.12450815737247467,
-0.6908441185951233,
-0.7728644609451294
],
[
-0.030966799706220627,
0.6653206944465637,
0.6993529796600342
],
[
0.6754232048988342,
0.5467431545257568,
-1.844225287437439
],
[
0.6729183197021484,
-1.8021191358566284,
0.6676656603813171
],
[
1.0936402082443237,
-2.5022120475769043,
-2.9976603984832764
],
[
-11.140058517456055,
-1.6597787141799927,
1.691164493560791
],
[
-24.398162841796875,
-4.514822006225586,
-11.408747673034668
],
[
-9.353596687316895,
-3.5261926651000977,
-2.0462028980255127
],
[
-19.945087432861328,
-5.569027423858643,
-12.054964065551758
]
]
| null | [
[
117.44137573242188,
9.038761138916016,
18.69007110595703
],
[
9.038761138916016,
36.31707000732422,
5.439751148223877
],
[
18.69007110595703,
5.439751148223877,
149.86422729492188
]
]
| true | null | null | -18.144323 | null | 10.500868 | 27.309586 | {"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 | 2024-08-16T14:50:10 | 998068090701626939674049090497793873987217245102405159601283423702496649582464659609326994442437006968615119572938272146643276587726792764270506496464348 | PO_9980680907016269396740490 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T240_2_mp-998860_elastic_19"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 4049062947055388339534392835909915660945423486792514286906688455250053929176113574933000337728732481166063700478658949515717433146674003746075135745049152 | CO_4049062947055388339534392 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
7.350852966308594,
0,
0
],
[
0,
7.350852966308594,
0
],
[
0,
0,
7.350852966308594
]
]
| [
[
0.3013109862804413,
0.3301050066947937,
0.3232550024986267
],
[
0.34207698702812195,
0.2949509918689728,
4.063881874084473
],
[
0.2546750009059906,
4.055095195770264,
0.3144949972629547
],
[
0.2053609937429428,
4.083022117614746,
4.054069995880127
],
[
4.051044940948486,
0.31488698720932007,
0.32930201292037964
],
[
4.04402494430542,
0.25470098853111267,
4.053800106048584
],
[
4.071606159210205,
4.0727739334106445,
0.22721099853515625
],
[
4.015286922454834,
4.0661211013793945,
4.055484771728516
],
[
0.20850299298763275,
2.067234992980957,
2.0919981002807617
],
[
0.30403900146484375,
2.115457057952881,
5.845870018005371
],
[
0.3100549876689911,
5.885301113128662,
2.128596067428589
],
[
0.323727011680603,
5.827342987060547,
5.865246772766113
],
[
4.0854268074035645,
2.115478992462158,
2.117422103881836
],
[
4.031767845153809,
2.082921028137207,
5.910704135894775
],
[
4.048867225646973,
5.898922920227051,
2.1311628818511963
],
[
4.01306676864624,
5.893549919128418,
5.859912872314453
],
[
2.1341679096221924,
0.2505840063095093,
2.0631489753723145
],
[
2.105570077896118,
0.2877260148525238,
5.884871959686279
],
[
2.054044008255005,
4.051752090454102,
2.088263988494873
],
[
2.0997509956359863,
4.032264232635498,
5.975618839263916
],
[
5.83465576171875,
0.28723201155662537,
2.1322879791259766
],
[
5.840688228607178,
0.30984899401664734,
5.831242084503174
],
[
5.920389175415039,
4.040572166442871,
2.1190879344940186
],
[
5.842353820800781,
4.069961071014404,
5.843245983123779
],
[
2.073657989501953,
2.1149768829345703,
0.2488050013780594
],
[
2.1262989044189453,
2.134845018386841,
4.021452903747559
],
[
2.131800889968872,
5.828420162200928,
0.33664101362228394
],
[
2.1292049884796143,
5.914135932922363,
4.0374298095703125
],
[
5.837474822998047,
2.1267220973968506,
0.2768160104751587
],
[
5.924539089202881,
2.106076955795288,
4.064317226409912
],
[
5.8311448097229,
5.858694076538086,
0.32506799697875977
],
[
5.855515003204346,
5.889877796173096,
4.032801151275635
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1137489645623620754411379315444162807387848555905819181998943014406645687441784542668217117600075723961186999415445431199913502990277451134171408955933725 | 1 | VASP | DFT-PBE | null | [
[
-0.20955194532871246,
-0.5069986581802368,
-0.3696519732475281
],
[
-0.05853217840194702,
0.2862643897533417,
-0.9381173849105835
],
[
0.29520323872566223,
-0.8585251569747925,
0.026737259700894356
],
[
1.670529842376709,
-0.9598889946937561,
-0.6818992495536804
],
[
-0.8400982618331909,
0.04381055012345314,
-0.08889880031347275
],
[
-0.8047458529472351,
1.2604718208312988,
-0.7886866927146912
],
[
-0.8657746911048889,
-0.9772898554801941,
1.4015631675720215
],
[
-0.5317606329917908,
-0.8695902228355408,
-0.7025201320648193
],
[
1.3660328388214111,
1.0359972715377808,
0.9986735582351685
],
[
0.13048206269741058,
0.8674126267433167,
-0.11702384054660797
],
[
-0.049390170723199844,
-0.22331950068473816,
0.6439918875694275
],
[
-0.15613679587841034,
0.3814362585544586,
0.04876707121729851
],
[
-1.1128053665161133,
0.9956011772155762,
0.727988064289093
],
[
-0.7092061638832092,
0.971693217754364,
-1.1252975463867188
],
[
-0.7295497059822083,
-1.223046898841858,
0.5383287072181702
],
[
-0.5079826712608337,
-0.416824072599411,
-0.11191032081842422
],
[
0.5385427474975586,
1.2790817022323608,
1.1956175565719604
],
[
0.7968263626098633,
0.28882142901420593,
-0.2681162357330322
],
[
1.1036901473999023,
-1.062411904335022,
1.0605300664901733
],
[
0.6652695536613464,
-0.5236061811447144,
-1.7747026681900024
],
[
0.0651477575302124,
0.2927910089492798,
0.6791869401931763
],
[
0.27020251750946045,
-0.1386599987745285,
0.3607155382633209
],
[
-1.3112772703170776,
-0.49802467226982117,
0.7247614860534668
],
[
-0.2578202486038208,
-0.8523457050323486,
-0.1571584939956665
],
[
1.0307338237762451,
0.6657162308692932,
1.294689416885376
],
[
0.5009625554084778,
0.6184542775154114,
-0.5888437032699585
],
[
0.5204792618751526,
0.20851629972457886,
-0.1748289316892624
],
[
0.4282590448856354,
-1.2377893924713135,
-0.5002685189247131
],
[
-0.003546939929947257,
0.6591689586639404,
0.18748828768730164
],
[
-1.249096155166626,
0.7108567357063293,
-0.7678455710411072
],
[
0.2362787425518036,
0.15672354400157928,
-0.1956605762243271
],
[
-0.22132344543933868,
-0.37451091408729553,
-0.5376066565513611
]
]
| null | [
[
106.68024444580078,
-0.02363700047135353,
0.2106190025806427
],
[
-0.02363700047135353,
107.07952117919922,
0.297122985124588
],
[
0.2106190025806427,
0.297122985124588,
106.7464599609375
]
]
| true | null | null | -105.165833 | null | 1.191016 | 2.043782 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:34:17 | 6646954864191364318650314400008509781531005275767624260485940588778448645819191631060394279272205731752477008714388853519908410072751441986880124845518723 | PO_6646954864191364318650314 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T960_0_mp-134_elastic_4",
"Al_iter_all_Al_iter0_T960_0_mp-134_elastic_13"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 13191904219835201811755600565660989656547997351695311662952252075045551462602556721629811277347133482721348901168208697177588214346871004502546475654595195 | CO_1319190421983520181175560 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al64 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 64 | [
[
10.250125885009766,
0,
0
],
[
0,
7.884712219238281,
0
],
[
0,
0,
24.758792877197266
]
]
| [
[
0.8371379971504211,
7.870944976806641,
0.3767150044441223
],
[
7.563793182373047,
1.8600189685821533,
18.655006408691406
],
[
2.342850923538208,
0.1561020016670227,
5.164237976074219
],
[
10.066115379333496,
5.419871807098389,
16.985570907592773
],
[
5.197940826416016,
3.593559980392456,
23.79574966430664
],
[
5.777031898498535,
2.408644914627075,
16.574277877807617
],
[
3.302180051803589,
4.491558074951172,
3.82184100151062
],
[
4.229170799255371,
7.868721961975098,
15.78543758392334
],
[
2.705704927444458,
1.794505000114441,
2.6157419681549072
],
[
1.9103360176086426,
6.88438606262207,
14.288200378417969
],
[
1.120144009590149,
4.499340057373047,
2.056670904159546
],
[
10.039382934570312,
3.050493001937866,
18.661121368408203
],
[
3.6698520183563232,
0.616864025592804,
0.37232500314712524
],
[
5.726704120635986,
6.532381057739258,
18.692689895629883
],
[
7.783545970916748,
1.1134320497512817,
23.491735458374023
],
[
4.061079025268555,
5.081459999084473,
16.027233123779297
],
[
2.5440499782562256,
3.110116958618164,
0.23420800268650055
],
[
1.9975550174713135,
1.5855129957199097,
15.603386878967285
],
[
3.0165610313415527,
5.92587423324585,
0.20791000127792358
],
[
1.7042059898376465,
4.350547790527344,
14.604246139526367
],
[
4.994178771972656,
2.4840939044952393,
21.00075340270996
],
[
8.675890922546387,
2.6787989139556885,
16.1141357421875
],
[
7.531721115112305,
5.934089183807373,
22.947216033935547
],
[
7.202086925506592,
0.10948199778795242,
16.229833602905273
],
[
1.3095660209655762,
2.745771884918213,
4.70979118347168
],
[
8.62155532836914,
6.333796977996826,
19.19566535949707
],
[
9.939537048339844,
2.765531063079834,
23.882429122924805
],
[
7.331955909729004,
4.615686893463135,
17.606199264526367
],
[
2.520577907562256,
6.988922119140625,
2.6637980937957764
],
[
2.0984160900115967,
7.1162919998168945,
17.229990005493164
],
[
1.1035079956054688,
5.7259650230407715,
4.8442559242248535
],
[
2.042285919189453,
3.972080945968628,
17.504961013793945
],
[
1.829954981803894,
1.8342759609222412,
7.501987934112549
],
[
2.876041889190674,
5.702972888946533,
19.74216651916504
],
[
3.9774179458618164,
3.1409459114074707,
8.5613431930542
],
[
0.29771000146865845,
5.511390209197998,
23.451948165893555
],
[
3.8793859481811523,
0.14241600036621094,
12.691975593566895
],
[
6.929996967315674,
0.022404000163078308,
20.85789680480957
],
[
4.250830173492432,
2.7437379360198975,
11.47877025604248
],
[
7.343077182769775,
4.088507175445557,
20.74400520324707
],
[
2.0175530910491943,
4.206313133239746,
10.326471328735352
],
[
2.137202024459839,
2.914228916168213,
20.167224884033203
],
[
1.6356019973754883,
6.501031875610352,
8.499272346496582
],
[
9.724427223205566,
7.618359088897705,
21.82145881652832
],
[
1.866055965423584,
2.3373050689697266,
12.872739791870117
],
[
5.0788350105285645,
0.37599799036979675,
22.757539749145508
],
[
4.010750770568848,
5.891622066497803,
9.864225387573242
],
[
4.560946941375732,
3.9281790256500244,
18.523958206176758
],
[
3.9243528842926025,
0.15428000688552856,
7.355936050415039
],
[
1.3547799587249756,
0.31009501218795776,
19.512205123901367
],
[
2.785933017730713,
4.632655143737793,
6.680070877075195
],
[
0.28913798928260803,
5.024083137512207,
20.635536193847656
],
[
2.962009906768799,
0.5507810115814209,
9.92708683013916
],
[
3.924424886703491,
1.1095449924468994,
18.378747940063477
],
[
4.101311206817627,
2.4488730430603027,
5.485360145568848
],
[
2.0418050289154053,
1.600059986114502,
22.809879302978516
],
[
9.717436790466309,
0.36004701256752014,
17.57094383239746
],
[
2.560338020324707,
6.886168003082275,
22.3901424407959
],
[
1.5431560277938843,
6.769537925720215,
11.399813652038574
],
[
2.8367528915405273,
4.259163856506348,
22.458477020263672
],
[
4.141326904296875,
2.827505111694336,
14.225808143615723
],
[
9.303115844726562,
2.2520079612731934,
21.204790115356445
],
[
3.3424630165100098,
5.030423164367676,
12.673951148986816
],
[
5.02331018447876,
5.681604862213135,
21.559856414794922
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7640538905399687954291916814328453465218806275806613661689426783536196510007939249715252607795946146056985356317640404781072968221006057054180868397932470 | 1 | VASP | DFT-PBE | null | [
[
0.09063997864723206,
0.10911989957094193,
-0.4660191833972931
],
[
-0.3644942045211792,
-0.19612082839012146,
0.706559419631958
],
[
-0.006120369769632816,
0.5536484718322754,
0.07675880193710327
],
[
-0.20195014774799347,
-0.11918243020772934,
-0.31634587049484253
],
[
0.11925113946199417,
-0.03686936944723129,
-0.26737141609191895
],
[
-0.2327556312084198,
0.23385266959667206,
-0.43139252066612244
],
[
0.5231157541275024,
-0.3549380600452423,
0.1738615334033966
],
[
0.820605993270874,
0.04584183916449547,
-0.3433187007904053
],
[
-0.08851499110460281,
0.31773629784584045,
0.4628473222255707
],
[
0.026191629469394684,
0.6938748955726624,
-0.07356563955545425
],
[
0.0933104082942009,
0.01784338988363743,
0.06657955795526505
],
[
-0.1353655457496643,
-0.09529022872447968,
-0.1148909479379654
],
[
0.14087337255477905,
0.11115484684705734,
-0.2792590856552124
],
[
-0.32256463170051575,
0.30223944783210754,
0.042167339473962784
],
[
-0.1903678923845291,
-0.09870926290750504,
-0.34768229722976685
],
[
0.17053082585334778,
0.1568719744682312,
-0.22742149233818054
],
[
0.0360090397298336,
0.26798588037490845,
-0.09994453191757202
],
[
-0.4025726914405823,
0.22523044049739838,
0.12709464132785797
],
[
-0.1874660849571228,
-0.7038975358009338,
-0.23944145441055298
],
[
-0.6350741982460022,
-0.6675044298171997,
0.9065631031990051
],
[
0.03653344139456749,
0.13702726364135742,
-0.09291289746761322
],
[
0.1346150040626526,
-0.07050187885761261,
0.2105727344751358
],
[
0.10013248026371002,
0.068666011095047,
-0.10664869844913483
],
[
-0.02131940983235836,
-0.13612495362758636,
0.42999374866485596
],
[
-0.16538740694522858,
0.13221803307533264,
0.5879297852516174
],
[
-0.13813039660453796,
0.2885015308856964,
0.4884888827800751
],
[
0.29092592000961304,
0.04394378140568733,
0.05842263996601105
],
[
-0.13990731537342072,
-0.2786532938480377,
-0.0008826699922792614
],
[
-0.11748106777667999,
-0.23629719018936157,
-0.1720864325761795
],
[
-0.1971530318260193,
-0.5108239054679871,
-0.20101989805698395
],
[
-0.17276296019554138,
-0.3687651753425598,
-0.14655138552188873
],
[
0.042836520820856094,
-0.1181463971734047,
-0.35997599363327026
],
[
-0.41696083545684814,
0.29143384099006653,
-0.36832526326179504
],
[
-0.08500558882951736,
0.38850951194763184,
0.02197699062526226
],
[
0.051998529583215714,
-0.14402666687965393,
0.36419999599456787
],
[
-0.07038451731204987,
-0.10951002687215805,
0.3015776574611664
],
[
-0.10653959959745407,
0.21310625970363617,
-0.08360116183757782
],
[
0.2244924157857895,
0.1903536319732666,
-0.36302611231803894
],
[
-0.06767456978559494,
-0.28094181418418884,
-0.3701270818710327
],
[
-0.16921445727348328,
0.15360510349273682,
-0.3755558729171753
],
[
-0.4494834542274475,
-0.34575068950653076,
0.1331358253955841
],
[
0.2689303159713745,
-0.2633967101573944,
-0.07478588074445724
],
[
-0.07293351739645004,
-0.07905741035938263,
-0.12385836988687515
],
[
0.21153037250041962,
-0.5648871660232544,
-0.05059678107500076
],
[
-0.3155321478843689,
-0.19068309664726257,
-0.4179302752017975
],
[
-0.11174093186855316,
0.10245625674724579,
0.48659664392471313
],
[
0.6354271173477173,
-0.00220105005428195,
0.055305249989032745
],
[
0.4957078695297241,
-0.18721169233322144,
0.3217518627643585
],
[
0.23888175189495087,
-0.1760282814502716,
0.06404287368059158
],
[
-0.14101290702819824,
0.1187654510140419,
0.8853664994239807
],
[
-0.21095490455627441,
0.028609439730644226,
-0.14722345769405365
],
[
0.02216912992298603,
0.11819404363632202,
0.42464199662208557
],
[
0.33270567655563354,
0.8775203824043274,
0.013990109786391258
],
[
0.1111583411693573,
-0.005094899795949459,
0.15634121000766754
],
[
-0.08227016776800156,
-0.11601763963699341,
0.20688730478286743
],
[
-0.11062835901975632,
-0.0926993265748024,
-0.29149970412254333
],
[
0.15072259306907654,
0.04332292079925537,
-0.5441072583198547
],
[
-0.13066701591014862,
0.5166010856628418,
-0.21260224282741547
],
[
-0.17856772243976593,
-0.253222793340683,
0.06900002062320709
],
[
-0.2714317739009857,
-0.2630585730075836,
-0.022551920264959335
],
[
0.5390371084213257,
-0.15249532461166382,
0.4051218628883362
],
[
0.05308879166841507,
0.2025318741798401,
-0.1297290176153183
],
[
0.43957987427711487,
0.2792583703994751,
-0.31873250007629395
],
[
0.3094465732574463,
-0.01183061022311449,
-0.06661620736122131
]
]
| null | [
[
-27.70054054260254,
-1.1637510061264038,
-2.511220932006836
],
[
-1.1637510061264038,
-47.15319061279297,
3.940013885498047
],
[
-2.511220932006836,
3.940013885498047,
-48.665828704833984
]
]
| true | null | null | -211.042755 | null | 0.467082 | 1.29257 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:44:03 | 6701537712148030058027347354170528051773872973414894729078767545751083748003253081792677941571855668360863603467096794818921493856055368114718817370738837 | PO_6701537712148030058027347 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter1_8_mp-1239196_elastic_B222_dist03_0_7"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 10412421039864598307949264722216846968408844502107458390596407806927545532158379493995130087755099139761002617059910713949910088559360448636548077022367465 | CO_1041242103986459830794926 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al15 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 15 | [
[
6.440999984741211,
0,
0
],
[
0,
6.440999984741211,
0
],
[
0,
0,
6.440999984741211
]
]
| [
[
0.2566260099411011,
0.33670198917388916,
3.175462007522583
],
[
6.420337200164795,
2.973076105117798,
0.35727399587631226
],
[
6.407748222351074,
3.317979097366333,
3.3635571002960205
],
[
3.3105039596557617,
0.1283860057592392,
6.158131122589111
],
[
3.103126049041748,
6.362277984619141,
3.601332902908325
],
[
3.511962890625,
3.3667619228363037,
0.009182999841868877
],
[
3.5433189868927,
3.5425798892974854,
3.4073429107666016
],
[
1.989948034286499,
1.8399089574813843,
1.7458410263061523
],
[
1.5882519483566284,
1.7225079536437988,
5.086544036865234
],
[
1.6346909999847412,
5.107946872711182,
1.3558319807052612
],
[
1.150467038154602,
4.84033203125,
5.205245018005371
],
[
4.608644008636475,
1.3969910144805908,
1.7249350547790527
],
[
5.2934489250183105,
1.5462009906768799,
4.860505104064941
],
[
5.304265022277832,
5.014235019683838,
1.4278680086135864
],
[
5.079131126403809,
5.18330192565918,
5.070123195648193
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8659934867307820523556112481614499335946602779444613798502898499309024822473352617313559168452777048578104784829857169361396628504840448416168491413520366 | 1 | VASP | DFT-PBE | null | [
[
0.3266792893409729,
-0.8807286024093628,
-0.6719163656234741
],
[
0.007667109835892916,
-0.25158265233039856,
0.2397467941045761
],
[
0.27476727962493896,
0.21596786379814148,
-0.9433245658874512
],
[
-0.4136437177658081,
0.03229615092277527,
1.2948540449142456
],
[
-0.23595350980758667,
-0.17837224900722504,
-0.888905942440033
],
[
-0.05402563139796257,
-0.003829879919067025,
-0.2179059535264969
],
[
-0.26364001631736755,
0.04101264104247093,
0.029078340157866478
],
[
-0.0739263966679573,
-0.06023285165429115,
0.015180880203843117
],
[
0.07987216860055923,
0.6292902827262878,
-0.19392640888690948
],
[
0.2557271122932434,
-0.13957567512989044,
0.783781886100769
],
[
1.2305508852005005,
0.23285925388336182,
-0.35680651664733887
],
[
0.4603840410709381,
-0.026596160605549812,
0.29374173283576965
],
[
-1.1828068494796753,
-0.04833757132291794,
0.6841241717338562
],
[
-0.6732128262519836,
0.8823907375335693,
0.45503970980644226
],
[
0.26157718896865845,
-0.4444960951805115,
-0.522816002368927
]
]
| null | [
[
3.8479480743408203,
-1.2440240383148193,
-0.7313699722290039
],
[
-1.2440240383148193,
-0.0477290004491806,
1.7454719543457031
],
[
-0.7313699722290039,
1.7454719543457031,
1.9349700212478638
]
]
| true | null | null | -53.432598 | null | 0.802947 | 1.367258 | {"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 | 2024-08-16T14:52:12 | 4422940879105707920498604027300545587906233759453626773980917280266121770677249519467121889598399612847155214126868674376559308634255980285828927757795029 | PO_4422940879105707920498604 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T960_2_mp-998860_vacancies_1"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 10077602221926626922552663852129165190046637209229515224960791933779385712264052448036916872370118082926786581207373286432012901981907992544341738289404485 | CO_1007760222192662692255266 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al64 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 64 | [
[
8.231881141662598,
0,
0
],
[
-2.265655040740967,
7.552184104919434,
0
],
[
0,
0,
24.758792877197266
]
]
| [
[
3.3094050884246826,
6.846220970153809,
2.9951210021972656
],
[
3.973421096801758,
4.08922815322876,
22.14839744567871
],
[
5.003400802612305,
0.24527199566364288,
24.61147689819336
],
[
5.785414218902588,
7.275653839111328,
12.941791534423828
],
[
-0.9376749992370605,
3.599311113357544,
5.076047897338867
],
[
7.1305670738220215,
0.8193140029907227,
10.2744779586792
],
[
8.097437858581543,
0.34838300943374634,
0.8865180015563965
],
[
4.12577486038208,
2.8164210319519043,
10.478266716003418
],
[
3.291511058807373,
2.521756887435913,
24.701030731201172
],
[
0.04882900044322014,
4.862398147583008,
7.2698750495910645
],
[
1.7081079483032227,
2.2011749744415283,
3.4282259941101074
],
[
3.7183899879455566,
4.9620490074157715,
16.90760612487793
],
[
6.198793888092041,
5.161269187927246,
2.22025990486145
],
[
4.02023983001709,
2.44313907623291,
15.705268859863281
],
[
6.014444828033447,
5.952805042266846,
15.960705757141113
],
[
5.873676776885986,
5.067885875701904,
18.735794067382812
],
[
7.48567008972168,
2.4024250507354736,
2.580609083175659
],
[
0.459757000207901,
7.47213077545166,
17.834575653076172
],
[
3.0221691131591797,
5.740543842315674,
19.982845306396484
],
[
0.6330080032348633,
5.07246208190918,
16.797428131103516
],
[
5.486250877380371,
2.94417405128479,
20.293272018432617
],
[
-0.04193999990820885,
6.065528869628906,
13.326024055480957
],
[
7.519314765930176,
0.6155819892883301,
20.0203800201416
],
[
5.965522766113281,
5.480075836181641,
10.322633743286133
],
[
7.038509845733643,
1.9764970541000366,
7.294261932373047
],
[
6.524908065795898,
3.3718769550323486,
16.057016372680664
],
[
1.9267950057983398,
2.9780681133270264,
8.02806282043457
],
[
3.100019931793213,
5.193719863891602,
24.63536834716797
],
[
5.740983009338379,
7.068111896514893,
7.154275894165039
],
[
5.493691921234131,
1.9888379573822021,
13.07024097442627
],
[
4.80206298828125,
5.276333808898926,
4.884117126464844
],
[
-0.07617100328207016,
3.2849740982055664,
18.80006980895996
],
[
1.0690670013427734,
3.1292479038238525,
14.31590461730957
],
[
5.166398048400879,
6.922461032867432,
23.172199249267578
],
[
-0.400287002325058,
6.2409138679504395,
4.2992401123046875
],
[
5.383306980133057,
0.9174169898033142,
22.058029174804688
],
[
1.7262330055236816,
7.5302910804748535,
10.825929641723633
],
[
2.6745450496673584,
2.7748990058898926,
18.729259490966797
],
[
1.56741201877594,
4.283894062042236,
10.45670223236084
],
[
6.7336931228637695,
0.5593730211257935,
15.29100513458252
],
[
7.762903213500977,
0.14809800684452057,
4.613032817840576
],
[
3.4044458866119385,
3.820030927658081,
2.209981918334961
],
[
-0.6280360221862793,
3.36482310295105,
12.156813621520996
],
[
1.944254994392395,
1.237908959388733,
22.002197265625
],
[
0.780879020690918,
7.46449613571167,
6.795348167419434
],
[
-0.6559889912605286,
2.541023015975952,
22.341442108154297
],
[
0.9412149786949158,
4.535623073577881,
2.215106964111328
],
[
6.042872905731201,
0.37344399094581604,
17.78154182434082
],
[
2.575869083404541,
1.1297839879989624,
13.020920753479004
],
[
1.1598559617996216,
3.960585117340088,
20.908008575439453
],
[
5.254965782165527,
3.9932780265808105,
7.734324932098389
],
[
-1.1589230298995972,
5.806715965270996,
21.33296775817871
],
[
4.452262878417969,
1.706341028213501,
3.9138200283050537
],
[
1.5268529653549194,
6.360086917877197,
22.17486572265625
],
[
2.7527968883514404,
0.10287400335073471,
1.6325700283050537
],
[
0.21401000022888184,
5.196915149688721,
23.96492576599121
],
[
1.0397779941558838,
1.7089459896087646,
16.562814712524414
],
[
6.049702167510986,
4.165581226348877,
24.36606788635254
],
[
-0.6726580262184143,
3.3255739212036133,
9.442978858947754
],
[
1.4508030414581299,
1.5552059412002563,
10.712708473205566
],
[
1.8019249439239502,
7.120645046234131,
15.31620979309082
],
[
3.900212049484253,
5.0603790283203125,
12.087936401367188
],
[
3.7799971103668213,
5.682505130767822,
8.916507720947266
],
[
1.907170057296753,
4.317357063293457,
5.025143146514893
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10458844086925969106560356271447690235389225249550992649797389493131530495294479719895413511155472784664855236986009306879719216866342714952880942762042835 | 1 | VASP | DFT-PBE | null | [
[
-0.134417325258255,
-0.2140580117702484,
-0.40020784735679626
],
[
-0.23069211840629578,
-0.022799640893936157,
0.43827202916145325
],
[
0.017389990389347076,
0.3107087314128876,
0.3723469376564026
],
[
-0.2846047282218933,
0.04015877842903137,
-0.1758342683315277
],
[
-0.3850000202655792,
-0.3161405622959137,
-0.36206233501434326
],
[
-0.5011672377586365,
-0.6877885460853577,
0.055683981627225876
],
[
0.025703009217977524,
-0.2772388458251953,
0.1948627531528473
],
[
0.041142430156469345,
-0.008306309580802917,
-0.1814902424812317
],
[
0.1802183985710144,
-0.694709062576294,
-0.832206130027771
],
[
-0.12353332340717316,
0.21338509023189545,
-0.004177969880402088
],
[
0.07356522977352142,
-0.9987421035766602,
0.2085523158311844
],
[
-0.5548103451728821,
-0.06435470283031464,
0.21085421741008759
],
[
-0.08902811259031296,
0.029672330245375633,
0.13566264510154724
],
[
-0.46854889392852783,
-0.4551897346973419,
-0.13013538718223572
],
[
0.5518947839736938,
0.6559298634529114,
-0.09152164310216904
],
[
0.15006813406944275,
0.4947338402271271,
-0.0750645324587822
],
[
-0.9077741503715515,
-0.24628481268882751,
-0.10845687240362167
],
[
0.10534326732158661,
0.5390622019767761,
0.18949313461780548
],
[
0.5390301942825317,
0.3072456419467926,
-0.5447572469711304
],
[
-0.04260212928056717,
-0.5832452178001404,
-0.4473738670349121
],
[
0.13390477001667023,
-0.2837226390838623,
-0.3472672998905182
],
[
0.2927224338054657,
-0.7480836510658264,
0.1475852131843567
],
[
0.11889190226793289,
-0.16327324509620667,
0.4308994710445404
],
[
0.5886500477790833,
-0.03227211907505989,
0.31893470883369446
],
[
0.02352745085954666,
-0.09269440174102783,
-0.44980764389038086
],
[
0.5721724033355713,
-0.39208826422691345,
0.16312673687934875
],
[
0.3028908669948578,
-0.2856549918651581,
-0.14325106143951416
],
[
-0.0349017009139061,
0.03329034894704819,
-0.11145143210887909
],
[
0.35179170966148376,
-0.7983027100563049,
0.5660020709037781
],
[
-0.3293236494064331,
-0.30953505635261536,
0.09290508180856705
],
[
-0.27688899636268616,
-1.0724658966064453,
0.15255780518054962
],
[
-0.8091803193092346,
-0.46064937114715576,
-0.6599633693695068
],
[
-0.06281977146863937,
0.35561245679855347,
-0.02040104940533638
],
[
0.07507505267858505,
-0.07457326352596283,
-0.14188867807388306
],
[
0.37388530373573303,
0.12007643282413483,
-0.004282679874449968
],
[
-0.113735131919384,
0.14358459413051605,
-0.38530483841896057
],
[
0.3005999028682709,
-0.15477073192596436,
0.01333193015307188
],
[
0.31831517815589905,
0.059626150876283646,
-0.018717799335718155
],
[
0.62736976146698,
0.8989327549934387,
0.3848341405391693
],
[
0.07626587897539139,
0.24054142832756042,
-0.6364034414291382
],
[
0.21004320681095123,
1.3919563293457031,
-0.6960042715072632
],
[
1.3126028776168823,
0.5508508086204529,
0.6209793090820312
],
[
0.09452223032712936,
0.3838389813899994,
-0.015898320823907852
],
[
0.0291457399725914,
0.07471542805433273,
0.05589335039258003
],
[
-0.2934112846851349,
0.29670289158821106,
-0.18237556517124176
],
[
0.03616372123360634,
0.04961296170949936,
0.26277482509613037
],
[
-0.7285906076431274,
0.9294084906578064,
-0.23425698280334473
],
[
-0.43051108717918396,
-0.11429136246442795,
0.3842070698738098
],
[
0.5635268092155457,
0.34353482723236084,
0.7309247851371765
],
[
0.4703345000743866,
-0.09184067696332932,
0.6744895577430725
],
[
0.4253375232219696,
-0.30586111545562744,
-0.5066131949424744
],
[
-0.24660474061965942,
0.020481020212173462,
-0.06282336264848709
],
[
0.03217881917953491,
0.01921509951353073,
-0.025969769805669785
],
[
0.18553711473941803,
0.48558488488197327,
-0.33897146582603455
],
[
-0.03214937075972557,
-0.16110259294509888,
0.15224024653434753
],
[
-0.06559856235980988,
-0.28232812881469727,
0.8357106447219849
],
[
-0.2897280156612396,
-0.050563711673021317,
0.30116164684295654
],
[
-0.506218671798706,
-0.2121582180261612,
-0.14183467626571655
],
[
-0.22269518673419952,
0.3670954406261444,
0.21506811678409576
],
[
-0.004434669855982065,
-0.12245748937129974,
-0.4621486961841583
],
[
0.005984569899737835,
0.10088880360126495,
-0.13642282783985138
],
[
-0.1800348162651062,
0.17625738680362701,
-0.010859849862754345
],
[
-1.1460105180740356,
0.6550784111022949,
0.4172802269458771
],
[
0.2891938090324402,
0.48979634046554565,
0.35960283875465393
]
]
| null | [
[
-60.00701141357422,
2.679687023162842,
0.4416449964046478
],
[
2.679687023162842,
-54.531986236572266,
-1.0681730508804321
],
[
0.4416449964046478,
-1.0681730508804321,
-54.906097412109375
]
]
| true | null | null | -210.891663 | null | 0.609073 | 1.570377 | {"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 | 2024-08-16T15:01:00 | 3414829848947127497070771905015266334994376000167203667705283206496165084891650650486802759514667768313358004619951992148554453524965403841896718159964095 | PO_3414829848947127497070771 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter1_8_mp-1239196_elastic_B222_dist03_7_5"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 9138468604375857546299740784307192196898831406631940582314588757109200024745760980609684799923411808918366349198752088643956112031435341219909457357993182 | CO_9138468604375857546299740 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
7.350852966308594,
0,
0
],
[
0,
7.350852966308594,
0
],
[
0,
0,
7.350852966308594
]
]
| [
[
0.23883500695228577,
0.27397000789642334,
0.23884299397468567
],
[
0.1860550045967102,
0.19744600355625153,
4.024991989135742
],
[
0.1797640025615692,
4.101387023925781,
0.21267299354076385
],
[
0.15219999849796295,
4.1073760986328125,
4.062317848205566
],
[
4.07797908782959,
0.19810600578784943,
0.18562999367713928
],
[
4.057977199554443,
0.1906840056180954,
4.084075927734375
],
[
4.105669021606445,
4.088888168334961,
0.10328499972820282
],
[
4.039780139923096,
4.084865093231201,
4.104455947875977
],
[
0.09739299863576889,
2.0844080448150635,
2.044842004776001
],
[
0.24124599993228912,
2.0716490745544434,
5.9570112228393555
],
[
0.1924619972705841,
5.964416980743408,
2.0931360721588135
],
[
0.2723360061645508,
5.946496963500977,
5.923363208770752
],
[
4.041308879852295,
2.11879301071167,
2.061124086380005
],
[
4.046834945678711,
2.1074929237365723,
5.9980549812316895
],
[
4.046177864074707,
6.027356147766113,
2.085120916366577
],
[
4.097929954528809,
5.961765766143799,
5.918053150177002
],
[
2.0561490058898926,
0.17040599882602692,
2.0758590698242188
],
[
2.0843238830566406,
0.20379500091075897,
5.940362930297852
],
[
2.097445011138916,
4.112985134124756,
2.0639278888702393
],
[
2.0812129974365234,
4.067073822021484,
5.9766459465026855
],
[
5.9220170974731445,
0.2035059928894043,
2.095452070236206
],
[
5.949411869049072,
0.23760199546813965,
5.884121894836426
],
[
6.025102138519287,
4.088758945465088,
2.1133289337158203
],
[
5.971342086791992,
4.050710201263428,
5.917727947235107
],
[
2.1030540466308594,
2.119204044342041,
0.12452899664640427
],
[
2.035382032394409,
2.0660600662231445,
4.060089111328125
],
[
2.1173949241638184,
5.9483561515808105,
0.20847399532794952
],
[
2.1149001121520996,
6.048572063446045,
4.049037933349609
],
[
5.928366184234619,
2.0913538932800293,
0.16309499740600586
],
[
6.002216815948486,
2.118807077407837,
4.053977012634277
],
[
5.946205139160156,
5.94997501373291,
0.2272689938545227
],
[
5.918498992919922,
5.942928791046143,
4.089844226837158
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8434368330362762229624059648547871530847371566237698874557156774551892473701471431935870894997605439090190889035117626556282849900249458771505379538770185 | 1 | VASP | DFT-PBE | null | [
[
1.8892470598220825,
1.4178982973098755,
1.9051929712295532
],
[
2.3378098011016846,
2.4223263263702393,
-0.5808558464050293
],
[
2.6851773262023926,
-1.146338701248169,
2.1734890937805176
],
[
2.9936697483062744,
-0.7860461473464966,
-0.6587487459182739
],
[
-0.8591799139976501,
2.5972976684570312,
2.3122355937957764
],
[
-0.420919269323349,
2.7213075160980225,
-0.9196649789810181
],
[
-0.8205697536468506,
-0.519402265548706,
2.921741008758545
],
[
-0.5675272941589355,
-0.7622172236442566,
-0.9728386998176575
],
[
2.9509105682373047,
0.8097847104072571,
0.8116511702537537
],
[
1.895801305770874,
1.1693964004516602,
-2.631866931915283
],
[
2.4830594062805176,
-2.315095901489258,
0.670346200466156
],
[
1.5282782316207886,
-2.107081174850464,
-1.9693701267242432
],
[
-0.4633883833885193,
0.5327292084693909,
0.6698306798934937
],
[
-0.46176329255104065,
0.33981049060821533,
-2.8339457511901855
],
[
-0.4942583739757538,
-2.6990878582000732,
0.6861985921859741
],
[
-1.057037353515625,
-2.3372304439544678,
-2.066324472427368
],
[
0.8406895399093628,
2.74722957611084,
0.45771488547325134
],
[
1.0232526063919067,
2.4860830307006836,
-2.089148759841919
],
[
0.49591898918151855,
-0.8958957195281982,
0.7223657965660095
],
[
0.5244374871253967,
-0.35914742946624756,
-2.3796427249908447
],
[
-2.409149169921875,
2.4469854831695557,
0.6852564811706543
],
[
-2.071669101715088,
2.101715087890625,
-1.518373727798462
],
[
-3.120548725128174,
-0.6369684934616089,
0.35612183809280396
],
[
-2.222529172897339,
-0.5258245468139648,
-2.159369468688965
],
[
0.5443649888038635,
0.4591609835624695,
3.0168380737304688
],
[
0.7990697026252747,
0.8373569250106812,
-0.7846437096595764
],
[
0.6244973540306091,
-2.230832576751709,
2.15605092048645
],
[
0.38292285799980164,
-2.877516984939575,
-0.5787858963012695
],
[
-2.2989070415496826,
0.8671042919158936,
2.4379312992095947
],
[
-2.432586193084717,
0.5029078125953674,
-0.4192015528678894
],
[
-2.1402809619903564,
-2.0348033905029297,
1.6879675388336182
],
[
-2.1588094234466553,
-2.2256853580474854,
-1.1081163883209229
]
]
| null | [
[
119.86279296875,
0.743893027305603,
0.14300000667572021
],
[
0.743893027305603,
120.00163269042969,
-0.10535000264644623
],
[
0.14300000667572021,
-0.10535000264644623,
120.27078247070312
]
]
| true | null | null | -98.833107 | null | 2.937509 | 3.639825 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:39:35 | 8049771033830171358683588144118409843387441735865761225127837624590672732007340447465407115237756016423761644893864865842771197591391312050339248309110963 | PO_8049771033830171358683588 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T240_0_mp-134_elastic_7"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 7727640682721622588505052416949898678771573961341309617837577265965766111563787518502804182722996268312463395841630912764322198633565204337210350003033922 | CO_7727640682721622588505052 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
7.350852966308594,
0,
0
],
[
0,
7.350852966308594,
0
],
[
0,
0,
10.50121784210205
]
]
| [
[
0.24838599562644958,
0.23444299399852753,
10.458051681518555
],
[
0.2602429986000061,
0.2602129876613617,
4.114398002624512
],
[
0.146247997879982,
4.05569314956665,
10.471691131591797
],
[
0.20319299399852753,
4.071268081665039,
4.081284999847412
],
[
4.050309181213379,
0.175477996468544,
10.458340644836426
],
[
4.051610946655273,
0.2495580017566681,
4.111559867858887
],
[
4.099806785583496,
4.06661319732666,
0.04817799851298332
],
[
4.04390811920166,
4.042593955993652,
4.084653854370117
],
[
0.2033900022506714,
2.0900940895080566,
2.029474973678589
],
[
0.1580449938774109,
2.085984945297241,
6.196846961975098
],
[
0.29173699021339417,
5.860652923583984,
2.04679799079895
],
[
0.285616010427475,
5.86738395690918,
6.17721700668335
],
[
4.04548978805542,
2.0835790634155273,
2.036094903945923
],
[
4.072472095489502,
2.0485379695892334,
6.154882907867432
],
[
4.050104141235352,
5.94193696975708,
2.082313060760498
],
[
4.067607879638672,
5.988484859466553,
6.205447196960449
],
[
2.104923963546753,
0.22396400570869446,
2.032560110092163
],
[
2.0839250087738037,
0.18452900648117065,
6.160802841186523
],
[
2.057055950164795,
4.035243034362793,
2.0851099491119385
],
[
2.131361961364746,
4.020721912384033,
6.166537761688232
],
[
5.8933258056640625,
0.2597630023956299,
2.0444390773773193
],
[
5.902041912078857,
0.2434689998626709,
6.185239791870117
],
[
5.917846202850342,
4.062547206878662,
2.0788118839263916
],
[
5.9606428146362305,
4.085015773773193,
6.154306888580322
],
[
2.074876070022583,
2.10862398147583,
0.019255999475717545
],
[
2.057102918624878,
2.113205909729004,
4.101594924926758
],
[
2.101767063140869,
5.944301128387451,
10.463502883911133
],
[
2.103811025619507,
5.927180767059326,
4.1033220291137695
],
[
5.9558329582214355,
2.077608108520508,
10.47006893157959
],
[
5.933525085449219,
2.1195108890533447,
4.079660892486572
],
[
5.86008882522583,
5.8686370849609375,
0.018084000796079636
],
[
5.85163688659668,
5.881184101104736,
4.070967197418213
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12606155291771075387496335849556143927933536535384913060322533881676299719719183339407656980927910087271870229778950509425642560599828543652351501331714767 | 1 | VASP | DFT-PBE | null | [
[
0.7351581454277039,
0.6059564352035522,
-0.7441807389259338
],
[
0.5934962034225464,
0.5902294516563416,
0.10860311985015869
],
[
1.4848090410232544,
-0.4135628938674927,
-0.7013985514640808
],
[
1.4158211946487427,
-0.5780943632125854,
0.4373292326927185
],
[
-0.4142431914806366,
1.4056755304336548,
-0.6543948650360107
],
[
-0.6014314293861389,
1.195623755455017,
0.13014225661754608
],
[
-0.8508718609809875,
-0.6905626654624939,
-0.46460118889808655
],
[
-0.5715053677558899,
-0.5239045023918152,
0.40925198793411255
],
[
1.3125581741333008,
0.5568941235542297,
-0.10767938196659088
],
[
1.3634525537490845,
0.5749326348304749,
0.6446130871772766
],
[
0.4678940176963806,
-0.3335384428501129,
-0.2386372834444046
],
[
0.6363613605499268,
-0.6426845788955688,
0.663598895072937
],
[
-0.4619534909725189,
0.5388253927230835,
-0.20226876437664032
],
[
-0.4569604694843292,
0.6724008321762085,
0.39913004636764526
],
[
-0.7296761274337769,
-1.276132345199585,
-0.30160143971443176
],
[
-0.5672733783721924,
-1.4446125030517578,
0.6022551655769348
],
[
0.38288506865501404,
1.2333118915557861,
-0.07829839736223221
],
[
0.3704017102718353,
1.4416252374649048,
0.7428238391876221
],
[
0.8303553462028503,
-0.48698386549949646,
-0.4704967737197876
],
[
0.360817551612854,
-0.367401659488678,
0.32003429532051086
],
[
-0.6742932200431824,
0.6124132871627808,
-0.19638298451900482
],
[
-0.46107324957847595,
0.5240063071250916,
0.6525492668151855
],
[
-1.214547038078308,
-0.6881170868873596,
-0.31830325722694397
],
[
-1.4678345918655396,
-0.5499680042266846,
0.7091637253761292
],
[
0.4803984761238098,
0.44054093956947327,
-0.4719514548778534
],
[
0.5989806652069092,
0.36520856618881226,
0.26153507828712463
],
[
0.31331560015678406,
-1.3993970155715942,
-0.6215616464614868
],
[
0.6023522019386292,
-1.2146128416061401,
0.17913465201854706
],
[
-1.3501652479171753,
0.31157365441322327,
-0.7365158200263977
],
[
-1.2423347234725952,
0.3503777086734772,
0.31054750084877014
],
[
-0.42506134510040283,
-0.32277053594589233,
-0.7540736198425293
],
[
-0.4599123001098633,
-0.4871726334095001,
0.4915671646595001
]
]
| null | [
[
66.52490997314453,
0.6417040228843689,
-0.23393499851226807
],
[
0.6417040228843689,
66.62726593017578,
0.17094099521636963
],
[
-0.23393499851226807,
0.17094099521636963,
23.953054428100586
]
]
| true | null | null | -106.998604 | null | 1.211268 | 1.720441 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:15:32 | 4629084299019945572111317363167369559877216339762512987331191270480824694021667578077036559297621966934320272878008459749699420430170600059471174149327751 | PO_4629084299019945572111317 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T240_0_mp-134_elastic_3"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 10548744627888097427569410958028319684882149158357914077594154093348845605569161269713272892107991236669244514756264245658081007125132475732957851004720455 | CO_1054874462788809742756941 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
2.6000030040740967,
-4.5033369064331055,
0
],
[
2.6000030040740967,
4.5033369064331055,
0
],
[
0,
0,
16.920513153076172
]
]
| [
[
2.619920015335083,
-4.467062950134277,
4.657419204711914
],
[
0.029110999777913094,
0.026468999683856964,
14.039390563964844
],
[
1.4840329885482788,
2.476828098297119,
4.699228763580322
],
[
1.4539910554885864,
2.4746789932250977,
13.95727825164795
],
[
1.4438730478286743,
-2.4430859088897705,
4.668772220611572
],
[
1.4498419761657715,
-2.411669969558716,
14.041755676269531
],
[
2.884042978286743,
0.09731899946928024,
4.741787910461426
],
[
2.8831920623779297,
0.024720000103116035,
14.02871036529541
],
[
1.493003010749817,
-0.7958530187606812,
7.0038228034973145
],
[
1.525622010231018,
-0.7260940074920654,
16.296573638916016
],
[
2.885852098464966,
1.6551690101623535,
7.038966178894043
],
[
2.9519050121307373,
1.6990829706192017,
16.286130905151367
],
[
2.858577013015747,
-3.1991989612579346,
7.026978015899658
],
[
2.955018997192383,
-3.2871899604797363,
16.334884643554688
],
[
4.345791816711426,
-0.8003399968147278,
7.030051231384277
],
[
4.334001064300537,
-0.7897390127182007,
16.2763729095459
],
[
0.012663000263273716,
0.0027119999285787344,
0.07307399809360504
],
[
0.09065300226211548,
0.033296000212430954,
9.378280639648438
],
[
1.5110549926757812,
2.482672929763794,
0.02229500003159046
],
[
4.031061172485352,
-1.997331976890564,
9.329818725585938
],
[
1.5000109672546387,
-2.380513906478882,
0.002032000105828047
],
[
1.4831360578536987,
-2.462256908416748,
9.351070404052734
],
[
2.929788112640381,
0.08098900318145752,
0.08072499930858612
],
[
2.9471869468688965,
0.025710999965667725,
9.381147384643555
],
[
1.4527020454406738,
0.9170839786529541,
2.3607089519500732
],
[
1.5117939710617065,
0.8253719806671143,
11.656455039978027
],
[
2.9327030181884766,
3.3307700157165527,
2.4022669792175293
],
[
2.954893112182617,
3.3041179180145264,
11.690685272216797
],
[
2.882405996322632,
-1.5580869913101196,
2.3525400161743164
],
[
2.9005630016326904,
-1.5858529806137085,
11.670782089233398
],
[
4.347743034362793,
0.8681240081787109,
2.33542799949646
],
[
4.363307952880859,
0.9218490123748779,
11.666625022888184
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5209981239911923445794971757362434198546390948621329399984740439721868526985299557692463376946685558478458301056623781789191927248400543284426777559336744 | 1 | VASP | DFT-PBE | null | [
[
4.054733753204346,
-0.023249169811606407,
0.3106514513492584
],
[
3.841498851776123,
0.17980803549289703,
-0.6283361911773682
],
[
-0.48558783531188965,
-2.773663282394409,
0.028611039742827415
],
[
0.246330127120018,
-3.279881238937378,
0.15589654445648193
],
[
0.6452296376228333,
4.179438591003418,
-0.004216980189085007
],
[
0.36246952414512634,
3.1676392555236816,
-0.28830862045288086
],
[
-3.880248546600342,
-1.2752772569656372,
-0.04188159108161926
],
[
-3.6333818435668945,
0.1559363752603531,
-0.2340402752161026
],
[
3.2568447589874268,
0.438503235578537,
0.059204671531915665
],
[
0.9572306871414185,
1.2391250133514404,
-18.213930130004883
],
[
-0.43735918402671814,
-3.075896978378296,
0.03319463133811951
],
[
-22.507715225219727,
-6.974776268005371,
-33.18377685546875
],
[
0.5386209487915039,
2.698209047317505,
-0.07938648760318756
],
[
11.637213706970215,
18.69025993347168,
-28.00655746459961
],
[
-3.7268006801605225,
0.37877359986305237,
-0.08081012964248657
],
[
-11.559514999389648,
2.9999136924743652,
-47.59454345703125
],
[
8.83883285522461,
-3.1954166889190674,
45.9586296081543
],
[
3.9259278774261475,
-0.3822794258594513,
-0.1971789449453354
],
[
-10.76301383972168,
-18.902971267700195,
30.130516052246094
],
[
0.8341973423957825,
-3.7435214519500732,
0.027338700369000435
],
[
24.254905700683594,
6.608540058135986,
30.95690155029297
],
[
-0.102220818400383,
3.9778380393981934,
-0.10397586971521378
],
[
-1.0720006227493286,
-0.49786141514778137,
19.43345832824707
],
[
-4.2347917556762695,
0.20478227734565735,
-0.0658654198050499
],
[
4.058499336242676,
-0.25621116161346436,
0.2784617841243744
],
[
3.5329644680023193,
0.6205623149871826,
0.017341379076242447
],
[
-0.0011112999636679888,
-3.5285415649414062,
0.19996203482151031
],
[
-0.6073912382125854,
-3.207825183868408,
-0.011858009733259678
],
[
-0.26940399408340454,
3.2960622310638428,
0.4877820909023285
],
[
0.3504980206489563,
3.3209316730499268,
-0.05080486088991165
],
[
-4.232137680053711,
0.09782449156045914,
0.3396078646183014
],
[
-3.823371171951294,
-1.1368553638458252,
0.3676944673061371
]
]
| null | [
[
257.1372375488281,
40.66389846801758,
12.686629295349121
],
[
40.66389846801758,
306.3179016113281,
-9.457756996154785
],
[
12.686629295349121,
-9.457756996154785,
125.42210388183594
]
]
| true | null | null | -9.848459 | null | 11.706943 | 49.069975 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:31:00 | 2102831685131457355267061655842507616095254842614900759715006373683771350768740421925080351029295557089951647022183544817370433459322936168519814249960647 | PO_2102831685131457355267061 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T960_1_mp-1183144_elastic_2",
"Al_iter_all_Al_iter0_T960_1_mp-1183144_elastic_9"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 86803242028961333555047890670342329946170586071083626268075393527729072137264146400951475973130683175880260768749207717508884013040443561313994454191201 | CO_8680324202896133355504789 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
7.350852966308594,
0,
0
],
[
0,
7.350852966308594,
2.2052559852600098
],
[
0,
0,
7.350852966308594
]
]
| [
[
0.2684510052204132,
0.5030059814453125,
0.485725998878479
],
[
0.3203060030937195,
0.5018969774246216,
4.179012775421143
],
[
0.3365519940853119,
3.962486982345581,
7.655577182769775
],
[
0.33537501096725464,
3.908823013305664,
4.007843971252441
],
[
4.05014181137085,
0.47882500290870667,
0.4198629856109619
],
[
4.063630104064941,
0.5950559973716736,
4.16290283203125
],
[
4.028120994567871,
3.950392007827759,
7.615016937255859
],
[
4.051232814788818,
3.987874984741211,
4.031508922576904
],
[
0.33514198660850525,
2.2413980960845947,
2.146193027496338
],
[
0.3458060026168823,
2.1964669227600098,
5.851931095123291
],
[
0.3209660053253174,
5.640880107879639,
1.969797968864441
],
[
0.35015198588371277,
5.642645835876465,
5.659102916717529
],
[
4.031801223754883,
2.1885530948638916,
2.1282730102539062
],
[
4.01619291305542,
2.1999919414520264,
5.874560832977295
],
[
4.098213195800781,
5.545291900634766,
1.9838229417800903
],
[
4.055237770080566,
5.684569835662842,
5.734521865844727
],
[
2.1005959510803223,
0.5820069909095764,
2.148972988128662
],
[
2.089495897293091,
0.3720580041408539,
6.229666233062744
],
[
2.132996082305908,
3.9924681186676025,
2.085444927215576
],
[
2.129901885986328,
3.9193379878997803,
5.843727111816406
],
[
5.860874176025391,
0.5498440265655518,
2.26755690574646
],
[
5.831263065338135,
0.4880090057849884,
6.036899089813232
],
[
5.858248233795166,
3.923043966293335,
2.0935819149017334
],
[
5.827448844909668,
3.931452989578247,
5.794948101043701
],
[
2.1291799545288086,
2.2531769275665283,
7.671480178833008
],
[
2.141474962234497,
2.1562910079956055,
4.08591890335083
],
[
2.1456809043884277,
5.775959014892578,
7.340907096862793
],
[
2.1459920406341553,
5.5695648193359375,
3.971982002258301
],
[
5.815976142883301,
2.2486391067504883,
7.695150852203369
],
[
5.8670477867126465,
2.2197370529174805,
4.06540584564209
],
[
5.883027076721191,
5.711010932922363,
7.428657054901123
],
[
5.898159980773926,
5.647843837738037,
3.889401912689209
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11348742124528369317582949639923101381777777751439929077362897838766235956169489906580134549968720463681546486054427992098877498307015300812382042394555277 | 1 | VASP | DFT-PBE | null | [
[
-0.5473613739013672,
-0.5021823048591614,
0.36165255308151245
],
[
0.15610559284687042,
-0.9523448944091797,
-0.08824604749679565
],
[
-0.2444639354944229,
-0.10109309107065201,
-0.9467505216598511
],
[
-0.05325089022517204,
-0.10568538308143616,
-1.006996750831604
],
[
-0.31280913949012756,
-0.8896777629852295,
0.8256651163101196
],
[
-0.8680084943771362,
-1.6596237421035767,
-0.33197563886642456
],
[
-0.6272216439247131,
0.058984920382499695,
-0.37607795000076294
],
[
-0.6538580656051636,
-1.0082175731658936,
-1.1500005722045898
],
[
-0.18657642602920532,
0.19739843904972076,
0.960250735282898
],
[
-0.3702114224433899,
0.06796260178089142,
0.8935748934745789
],
[
0.19749465584754944,
1.0557531118392944,
0.2206183224916458
],
[
-0.6125839948654175,
0.6766830086708069,
-0.252001017332077
],
[
-0.7714821100234985,
0.8218522071838379,
1.122383713722229
],
[
-0.7135411500930786,
0.17921844124794006,
0.441383421421051
],
[
-0.9044509530067444,
1.947932243347168,
0.3158530592918396
],
[
-0.25722864270210266,
0.7640343904495239,
-0.8262971639633179
],
[
0.8563661575317383,
-1.4578590393066406,
1.3506869077682495
],
[
0.5622680187225342,
0.3581923842430115,
-0.504351019859314
],
[
0.8495872020721436,
-0.2601676285266876,
0.31970131397247314
],
[
0.7922374606132507,
-0.14717502892017365,
-0.4952842891216278
],
[
-0.15733705461025238,
-0.7431492209434509,
0.8712635636329651
],
[
0.267350435256958,
-0.17366929352283478,
0.05915999040007591
],
[
0.20992033183574677,
0.10971297323703766,
0.5214821696281433
],
[
0.5346763730049133,
0.036577511578798294,
0.15355688333511353
],
[
0.6432576775550842,
0.054138120263814926,
0.39670008420944214
],
[
0.6755055785179138,
0.2601797580718994,
-0.4834150969982147
],
[
0.4493614733219147,
-0.4482201933860779,
0.25908929109573364
],
[
0.6648990511894226,
1.4617445468902588,
-1.2334747314453125
],
[
0.5411717295646667,
-0.19241903722286224,
-0.13227221369743347
],
[
-0.026763949543237686,
0.061559610068798065,
-0.44890427589416504
],
[
0.08012060075998306,
-0.029131989926099777,
0.07514277845621109
],
[
-0.17315468192100525,
0.5585893392562866,
-0.8720805048942566
]
]
| null | [
[
114.62993621826172,
-2.8857688903808594,
-0.0024170000106096268
],
[
-2.8857688903808594,
153.32054138183594,
33.12761306762695
],
[
-0.0024170000106096268,
33.12761306762695,
123.05729675292969
]
]
| true | null | null | -96.477249 | null | 1.036737 | 2.170768 | {"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 | 2024-08-16T15:14:15 | 1787102765044985667010416686690029076150219821705358223689745658929750226874168440050656619572643983890888637487259960189074084798722482602496741456547441 | PO_1787102765044985667010416 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T960_0_mp-134_elastic_8"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 4922911479219220754744152188164148975500004508098235035871206452659848058097295181444219468133697795386508667325676006975467958138585049319823563038396045 | CO_4922911479219220754744152 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
5.654501914978027,
0,
0
],
[
0,
8.077859878540039,
0
],
[
0,
0,
8.077859878540039
]
]
| [
[
0.8395919799804688,
8.038237571716309,
0.40471601486206055
],
[
0.947055995464325,
0.05646999925374985,
4.46435022354126
],
[
0.9615139961242676,
4.045270919799805,
7.69883918762207
],
[
0.8607620000839233,
3.9825220108032227,
3.5651071071624756
],
[
3.795042037963867,
8.065597534179688,
0.45135799050331116
],
[
3.751755952835083,
7.9814910888671875,
4.323521137237549
],
[
3.5987679958343506,
4.030577182769775,
7.638780117034912
],
[
3.8539791107177734,
4.049674034118652,
3.718214988708496
],
[
0.8290349841117859,
2.100275993347168,
1.9635820388793945
],
[
1.0473829507827759,
1.8811320066452026,
6.103323936462402
],
[
0.8718730211257935,
6.035107135772705,
1.9772180318832397
],
[
0.9329820275306702,
6.113026142120361,
6.05098819732666
],
[
3.737093925476074,
2.0502169132232666,
2.0217111110687256
],
[
3.6613240242004395,
2.081486940383911,
6.067523002624512
],
[
3.7700259685516357,
6.100602149963379,
2.16926908493042
],
[
3.690037965774536,
5.925724029541016,
5.892597198486328
],
[
2.2249159812927246,
0.1315550059080124,
2.3806419372558594
],
[
2.4851880073547363,
8.008722305297852,
6.541062831878662
],
[
2.3578200340270996,
4.1075921058654785,
1.6626169681549072
],
[
2.177604913711548,
3.9945340156555176,
5.5663161277771
],
[
5.208768844604492,
8.068004608154297,
2.489078998565674
],
[
5.093772888183594,
8.053085327148438,
6.389441967010498
],
[
5.043652057647705,
4.11771297454834,
1.5189039707183838
],
[
5.294388771057129,
3.994065999984741,
5.726370811462402
],
[
2.3067541122436523,
1.9769190549850464,
0.07621899992227554
],
[
2.3592000007629395,
2.028059959411621,
4.016109943389893
],
[
2.37909197807312,
6.125755786895752,
0.03464300185441971
],
[
2.2123520374298096,
6.051278114318848,
3.970881938934326
],
[
5.101050853729248,
2.113079071044922,
8.031453132629395
],
[
5.151195049285889,
2.0131969451904297,
4.174605846405029
],
[
5.125064849853516,
6.046794891357422,
8.049352645874023
],
[
5.265285968780518,
6.033717155456543,
4.106962203979492
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9394175156414902233988411315250020940857579714256798135589118344748393733996260431415689779204829256901261722736028987693401989793573139868654140313504110 | 1 | VASP | DFT-PBE | null | [
[
-0.15827347338199615,
0.7392158508300781,
-1.011154055595398
],
[
0.5300262570381165,
-0.5790502429008484,
0.417677640914917
],
[
0.3939824402332306,
0.266292542219162,
0.5549827218055725
],
[
-0.3187140226364136,
0.14700986444950104,
-0.3319854140281677
],
[
0.5161076188087463,
0.5791938304901123,
0.661381185054779
],
[
-0.9619176983833313,
0.5894816517829895,
0.8771906495094299
],
[
0.31810125708580017,
0.4315471053123474,
-0.7143474817276001
],
[
-0.7553248405456543,
0.09294889867305756,
-0.12609261274337769
],
[
-0.423034131526947,
0.06265273690223694,
0.6924737691879272
],
[
-0.8283821940422058,
0.3509812653064728,
0.4066905677318573
],
[
0.05112138018012047,
0.23646269738674164,
-0.20214338600635529
],
[
0.545096218585968,
-0.06444579362869263,
1.2860702276229858
],
[
0.9252831935882568,
-0.12480630725622177,
0.48202216625213623
],
[
0.2290976494550705,
-0.5300410389900208,
-0.062474850565195084
],
[
-0.19544807076454163,
0.7313655614852905,
-1.0044466257095337
],
[
0.10553645342588425,
0.018120059743523598,
1.227273941040039
],
[
0.5007907152175903,
-1.1959532499313354,
-0.13274149596691132
],
[
-0.5552501082420349,
0.2789381444454193,
-1.0376056432724
],
[
0.27178746461868286,
-0.377196341753006,
0.21097707748413086
],
[
0.6553763151168823,
0.4739207923412323,
0.2661251425743103
],
[
0.1639154851436615,
0.7227284908294678,
-0.7190289497375488
],
[
-0.2964414954185486,
0.2776186466217041,
0.44324439764022827
],
[
0.22864024341106415,
-0.563195526599884,
0.5998567938804626
],
[
-0.8459701538085938,
-0.10805591940879822,
0.17471231520175934
],
[
0.22170327603816986,
-0.2640104591846466,
-0.05010027065873146
],
[
-0.17358218133449554,
0.15568485856056213,
-0.36585795879364014
],
[
0.09950333833694458,
-0.600110650062561,
0.03459002077579498
],
[
0.11256816238164902,
-0.3418949842453003,
0.2035541534423828
],
[
0.27676790952682495,
-0.7954208254814148,
-0.3860414922237396
],
[
0.05121513083577156,
-0.6631603240966797,
-0.9388115406036377
],
[
-0.7055508494377136,
-0.2998272776603699,
-0.6939750909805298
],
[
0.021279489621520042,
0.35289284586906433,
-0.762006938457489
]
]
| null | [
[
128.34237670898438,
0.35690298676490784,
0.6808289885520935
],
[
0.35690298676490784,
142.76913452148438,
0.9245700240135193
],
[
0.6808289885520935,
0.9245700240135193,
162.1453857421875
]
]
| true | null | null | -93.366455 | null | 0.878249 | 1.429069 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:42:19 | 4947351936372368331222219405057451278966177356322487263454993517779922623970752943492047721532992835403940011009040538301533288146200703792862982112644858 | PO_4947351936372368331222219 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter1_0_mp-134_elastic_B222_dist03_1_1"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 12717033548941294551471892148306426645112242546745140387853140811093550679831059794944674023397102480406272858242432469118716727449616377306055249192347262 | CO_1271703354894129455147189 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al16 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 16 | [
[
5.861310005187988,
0,
0
],
[
0,
5.861310005187988,
1.7583930492401123
],
[
0,
0,
5.861310005187988
]
]
| [
[
0.29404500126838684,
0.3194909989833832,
0.5684390068054199
],
[
0.3034200072288513,
0.43682199716567993,
3.331634998321533
],
[
0.37076398730278015,
3.0040299892425537,
6.127893924713135
],
[
0.42400500178337097,
3.05330491065979,
3.064241886138916
],
[
3.1463029384613037,
0.34293800592422485,
0.539143979549408
],
[
3.1516549587249756,
0.4576449990272522,
3.3267149925231934
],
[
3.149075984954834,
3.1110680103302,
6.107625961303711
],
[
3.1503829956054688,
3.132889986038208,
3.199191093444824
],
[
1.858523964881897,
1.7763910293579102,
1.7635149955749512
],
[
1.7787829637527466,
1.8168540000915527,
4.658945083618164
],
[
1.8218319416046143,
4.451587200164795,
1.6717699766159058
],
[
1.7846200466156006,
4.615446090698242,
4.362771034240723
],
[
4.543883800506592,
1.8822100162506104,
1.845270037651062
],
[
4.6187849044799805,
1.9905120134353638,
4.693767070770264
],
[
4.618917942047119,
4.484464168548584,
1.596917986869812
],
[
4.649211883544922,
4.624899864196777,
4.340353012084961
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7148322182237057368938678381789420475544857569376489107067209802231606076373990138081689451346718001922532663621763429704811518045828301882162260240531849 | 1 | VASP | DFT-PBE | null | [
[
-0.6548823714256287,
0.6566874980926514,
-0.08957190811634064
],
[
-0.847512423992157,
0.19667614996433258,
1.1996151208877563
],
[
-0.7439435720443726,
2.0597341060638428,
0.024226989597082138
],
[
-1.7977808713912964,
1.2468093633651733,
0.8522154688835144
],
[
1.5159058570861816,
0.4482511281967163,
-0.6190429925918579
],
[
1.3921139240264893,
-0.4851791262626648,
1.7516286373138428
],
[
0.21192596852779388,
1.6930407285690308,
-1.0578315258026123
],
[
0.3979009687900543,
0.840030312538147,
0.030198700726032257
],
[
-1.0349266529083252,
-0.7046513557434082,
0.09747058153152466
],
[
-0.5231963396072388,
-1.4660383462905884,
1.2653716802597046
],
[
-1.1052086353302002,
0.5522899031639099,
-1.8546937704086304
],
[
-1.0966498851776123,
-0.5247932076454163,
0.3774787485599518
],
[
1.5184179544448853,
-1.46639084815979,
-0.8732936382293701
],
[
1.1035677194595337,
-2.4954850673675537,
-0.04868077114224434
],
[
0.850477397441864,
0.07167478650808334,
-1.0915502309799194
],
[
0.8137537240982056,
-0.6226715445518494,
0.036480389535427094
]
]
| null | [
[
66.57295227050781,
-1.2793669700622559,
-0.7414829730987549
],
[
-1.2793669700622559,
70.99360656738281,
23.88606834411621
],
[
-0.7414829730987549,
23.88606834411621,
56.14892578125
]
]
| true | null | null | -45.841633 | null | 1.754009 | 2.729043 | {"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 | 2024-08-16T15:01:37 | 3012058761725579335745128184665610572915612668047451176988034293784217770440762179163637785206916279387866687543551941948945073621355948427007811864956255 | PO_3012058761725579335745128 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T960_2_mp-998860_elastic_0"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 1652604730299704408290706285280632086060851665628935555226357060667171147815866482151528619696426993325751731656114603369552185718844849945308484218471087 | CO_1652604730299704408290706 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al16 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 16 | [
[
5.861310005187988,
0,
0
],
[
0,
5.861310005187988,
0
],
[
0,
0,
8.373299598693848
]
]
| [
[
0.3555789887905121,
0.26366499066352844,
7.858861923217773
],
[
0.2936899960041046,
0.3583950102329254,
3.3414180278778076
],
[
0.2888369858264923,
3.0172119140625,
7.925197124481201
],
[
0.2019069939851761,
3.2723090648651123,
3.4341681003570557
],
[
3.103001117706299,
0.27518999576568604,
8.088276863098145
],
[
3.309951066970825,
0.27011799812316895,
3.34550404548645
],
[
3.1389970779418945,
3.184828996658325,
8.072742462158203
],
[
3.246598958969116,
3.2542309761047363,
3.437187910079956
],
[
1.7721669673919678,
1.7759360074996948,
1.6773780584335327
],
[
1.8068499565124512,
1.851248025894165,
5.068123817443848
],
[
1.635072946548462,
4.492020130157471,
1.5501470565795898
],
[
1.7150299549102783,
4.743134021759033,
5.242978096008301
],
[
4.532236099243164,
1.7378220558166504,
1.5150400400161743
],
[
4.684829235076904,
1.771936058998108,
5.387196063995361
],
[
4.5826849937438965,
4.525669097900391,
1.461279034614563
],
[
4.701531887054443,
4.696053981781006,
5.533845901489258
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9698226816950657231576778702004673813040785758707217526764082220544428415293402847465164468229455130753698156380098827090734202601506309897900815992342711 | 1 | VASP | DFT-PBE | null | [
[
-0.3267119228839874,
-0.2892656922340393,
-0.325259804725647
],
[
-0.39855751395225525,
-0.38060614466667175,
0.24298512935638428
],
[
-0.14100883901119232,
0.2484511137008667,
-0.6521602869033813
],
[
-0.30413374304771423,
-0.027116969227790833,
0.23776906728744507
],
[
0.14021587371826172,
-0.20429769158363342,
-0.8160865902900696
],
[
-0.11366177350282669,
-0.45936548709869385,
0.5243603587150574
],
[
-0.07023216784000397,
-0.10537140816450119,
-1.3184562921524048
],
[
0.3300014138221741,
0.40130963921546936,
0.262491375207901
],
[
-0.36444640159606934,
-0.23572148382663727,
-0.5237647891044617
],
[
-0.17876218259334564,
-0.36391735076904297,
1.2703560590744019
],
[
-0.06416498869657516,
0.7589598894119263,
-0.2991415560245514
],
[
0.1652020364999771,
0.15842416882514954,
0.8013573288917542
],
[
0.7826080322265625,
-0.16873325407505035,
-0.31327739357948303
],
[
0.06157524883747101,
-0.0641523003578186,
0.6660350561141968
],
[
0.571243166923523,
0.6213412284851074,
-0.2327977418899536
],
[
-0.08917193859815598,
0.11006414145231247,
0.4755918085575104
]
]
| null | [
[
-2.512053966522217,
0.6393129825592041,
-0.3137890100479126
],
[
0.6393129825592041,
-2.7403979301452637,
-1.16075599193573
],
[
-0.3137890100479126,
-1.16075599193573,
-2.746354103088379
]
]
| true | null | null | -57.714718 | null | 0.767513 | 1.33349 | {"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 | 2024-08-16T14:12:38 | 10533521522382703176304206679217406032210479641478499362151482651406047373840324598878114168006117417475304835344750475860477436592664466530026778955604480 | PO_1053352152238270317630420 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T960_2_mp-998860_elastic_17"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 12342735468588238801318513757204979487627568490615613691793601741595196875862642815911903820876993558799120176864621502839416350957748803076516922033055314 | CO_1234273546858823880131851 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al64 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 64 | [
[
7.175087928771973,
0,
0
],
[
0,
7.175087928771973,
0
],
[
0,
0,
22.530500411987305
]
]
| [
[
0.17088599503040314,
1.9757779836654663,
3.1692399978637695
],
[
0.03890199959278107,
1.9756449460983276,
15.489835739135742
],
[
0.20913100242614746,
5.851985931396484,
3.1532459259033203
],
[
0.07816299796104431,
5.838240146636963,
15.467074394226074
],
[
3.9379279613494873,
1.9707709550857544,
3.1081759929656982
],
[
3.938430070877075,
1.9768049716949463,
15.46615982055664
],
[
3.9335949420928955,
5.895094871520996,
3.094343900680542
],
[
3.935910940170288,
5.8780341148376465,
15.443196296691895
],
[
1.9747920036315918,
0.16886000335216522,
3.1701080799102783
],
[
1.9731500148773193,
0.03290199860930443,
15.489666938781738
],
[
1.9722959995269775,
3.9373369216918945,
3.1094648838043213
],
[
1.9748870134353638,
3.93892502784729,
15.466501235961914
],
[
5.849947929382324,
0.20983199775218964,
3.1516621112823486
],
[
5.840253829956055,
0.0765950009226799,
15.467058181762695
],
[
5.895479202270508,
3.932612895965576,
3.0942189693450928
],
[
5.880807876586914,
3.9396159648895264,
15.443341255187988
],
[
1.9798280000686646,
1.981402039527893,
2.8085620403289795
],
[
1.9728189706802368,
1.972674012184143,
13.6444091796875
],
[
1.9775639772415161,
5.740182876586914,
2.6264259815216064
],
[
1.9736510515213013,
5.896464824676514,
13.621103286743164
],
[
5.74058723449707,
1.9793599843978882,
2.639465093612671
],
[
5.898843765258789,
1.9742510318756104,
13.617788314819336
],
[
5.751404762268066,
5.7514190673828125,
2.602276086807251
],
[
5.900423049926758,
5.901130199432373,
13.599279403686523
],
[
0.005907000042498112,
0.009782000444829464,
4.936538219451904
],
[
0.015091000124812126,
0.01610100083053112,
17.33609962463379
],
[
0.01123099960386753,
3.9440970420837402,
4.926359176635742
],
[
0.017753999680280685,
3.9395930767059326,
17.31818962097168
],
[
3.9447319507598877,
0.011075999587774277,
4.92563009262085
],
[
3.9396159648895264,
0.01632699929177761,
17.32089614868164
],
[
3.9443929195404053,
3.944293975830078,
4.908613204956055
],
[
3.93904709815979,
3.9396960735321045,
17.296035766601562
],
[
1.9737739562988281,
0.028356999158859253,
9.264249801635742
],
[
1.9760290384292603,
0.17152999341487885,
21.593509674072266
],
[
1.972533941268921,
3.9433820247650146,
9.2858247756958
],
[
1.9743449687957764,
3.9345710277557373,
21.655872344970703
],
[
5.842135906219482,
0.06992799788713455,
9.283629417419434
],
[
5.851451873779297,
0.2115969955921173,
21.61546516418457
],
[
5.887495994567871,
3.940696954727173,
9.302891731262207
],
[
5.891688823699951,
3.931067943572998,
21.670827865600586
],
[
0.026182999834418297,
1.9733740091323853,
9.263616561889648
],
[
0.17381000518798828,
1.9744080305099487,
21.593961715698242
],
[
0.06918700039386749,
5.842162132263184,
9.284053802490234
],
[
0.21285399794578552,
5.8489990234375,
21.614105224609375
],
[
3.943237066268921,
1.9723349809646606,
9.284171104431152
],
[
3.934149980545044,
1.9746609926223755,
21.657350540161133
],
[
3.9409899711608887,
5.88666296005249,
9.303296089172363
],
[
3.9295599460601807,
5.895049095153809,
21.671836853027344
],
[
0.010621000081300735,
0.011331000365316868,
7.437108039855957
],
[
0.009863000363111496,
0.007945000194013119,
19.820077896118164
],
[
0.01134399976581335,
3.941960096359253,
7.447419166564941
],
[
0.012381000444293022,
3.9441308975219727,
19.83180809020996
],
[
3.9424500465393066,
0.010506999678909779,
7.448037147521973
],
[
3.940613031387329,
0.011928999796509743,
19.832576751708984
],
[
3.943061113357544,
3.9442288875579834,
7.466732978820801
],
[
3.9430959224700928,
3.942228078842163,
19.850168228149414
],
[
1.9731240272521973,
1.973552942276001,
11.119399070739746
],
[
1.9799799919128418,
1.9818099737167358,
21.944486618041992
],
[
1.972722053527832,
5.9019551277160645,
11.135024070739746
],
[
1.979099988937378,
5.74013090133667,
22.130205154418945
],
[
5.90264892578125,
1.9707039594650269,
11.137545585632324
],
[
5.74142599105835,
1.9811869859695435,
22.122974395751953
],
[
5.902538776397705,
5.903237819671631,
11.145899772644043
],
[
5.751244068145752,
5.750578880310059,
22.155858993530273
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10092286477867096087657631479526874182070286433392758399401565699125406907789309320548577801457938572075918688348981896504272724382362228592439563450833633 | 1 | VASP | DFT-PBE | null | [
[
8.062926292419434,
0.8942714333534241,
8.154891967773438
],
[
3.209242105484009,
0.2505648136138916,
2.0861945152282715
],
[
7.124441623687744,
-2.866257667541504,
6.380831241607666
],
[
5.908447742462158,
-5.983407497406006,
-0.02887229062616825
],
[
-4.08385705947876,
0.36481690406799316,
3.688743829727173
],
[
-0.15328636765480042,
0.16298817098140717,
-0.004264680203050375
],
[
-4.130763053894043,
-1.7205158472061157,
1.6509560346603394
],
[
-0.17790375649929047,
-3.2062125205993652,
-2.1032094955444336
],
[
0.9302490949630737,
8.018136024475098,
8.237699508666992
],
[
0.2875261902809143,
3.293675422668457,
2.1275291442871094
],
[
0.3861222267150879,
-3.8592681884765625,
3.7579689025878906
],
[
0.18196384608745575,
-0.1637512445449829,
-0.004069869872182608
],
[
-2.859945297241211,
6.994823932647705,
6.28928804397583
],
[
-6.011783123016357,
5.942030906677246,
-0.034206878393888474
],
[
-1.700521469116211,
-3.936541795730591,
1.6319698095321655
],
[
-3.251983165740967,
-0.2465476244688034,
-2.129617691040039
],
[
4.766933441162109,
4.579297065734863,
-7.662192344665527
],
[
-0.0664445236325264,
-0.0725506991147995,
-0.01813025027513504
],
[
5.317607402801514,
-8.531115531921387,
-15.225625038146973
],
[
0.018370989710092545,
-1.2571077346801758,
-1.6891158819198608
],
[
-8.577529907226562,
5.349353313446045,
-14.97262954711914
],
[
-1.2343333959579468,
0.016414720565080643,
-1.5819772481918335
],
[
-8.118301391601562,
-8.175618171691895,
-17.577823638916016
],
[
-1.1297311782836914,
-1.131649374961853,
-2.532623291015625
],
[
1.1070932149887085,
1.1196810007095337,
5.393471717834473
],
[
1.1209938526153564,
1.1171621084213257,
2.7471861839294434
],
[
1.3704338073730469,
0.21491201221942902,
3.3801870346069336
],
[
1.220916986465454,
-0.0314999483525753,
1.7938066720962524
],
[
0.220112606883049,
1.377180576324463,
3.399513006210327
],
[
-0.025881579145789146,
1.209161639213562,
1.7374268770217896
],
[
0.21500633656978607,
0.20824676752090454,
0.8453468084335327
],
[
0.07289346307516098,
0.06963902711868286,
0.14115554094314575
],
[
0.23591406643390656,
3.3294641971588135,
-2.1154661178588867
],
[
0.9066609144210815,
7.8318071365356445,
-8.11148738861084
],
[
0.1946314126253128,
-0.18927524983882904,
0.05454200133681297
],
[
0.38092705607414246,
-3.7015161514282227,
-3.6762380599975586
],
[
-6.3319830894470215,
6.301591396331787,
0.16510224342346191
],
[
-2.7714719772338867,
6.901678562164307,
-6.2969560623168945
],
[
-3.450312852859497,
-0.2637319564819336,
2.378962755203247
],
[
-1.6388804912567139,
-3.881047010421753,
-1.7190370559692383
],
[
3.342811346054077,
0.2469492256641388,
-2.1050751209259033
],
[
7.757372856140137,
0.8846953511238098,
-8.093768119812012
],
[
6.3228068351745605,
-6.317824363708496,
0.15553130209445953
],
[
6.83350944519043,
-2.7857515811920166,
-6.35438346862793
],
[
-0.18426513671875,
0.20033426582813263,
0.06287924200296402
],
[
-3.760746955871582,
0.35734111070632935,
-3.6127865314483643
],
[
-0.2670285701751709,
-3.440603733062744,
2.375623941421509
],
[
-3.8401451110839844,
-1.650551438331604,
-1.6831587553024292
],
[
1.247052788734436,
1.239558458328247,
-3.2524917125701904
],
[
1.0474060773849487,
1.0572786331176758,
-5.085079669952393
],
[
1.359358549118042,
-0.0389467291533947,
-2.1049468517303467
],
[
1.318648338317871,
0.22012314200401306,
-3.2158584594726562
],
[
-0.04162172973155975,
1.3591454029083252,
-2.119457960128784
],
[
0.23930948972702026,
1.3358216285705566,
-3.2277815341949463
],
[
0.059921760112047195,
0.057985078543424606,
-0.21992331743240356
],
[
0.21642087399959564,
0.2209760993719101,
-0.8010068535804749
],
[
-0.07280027121305466,
-0.07251202315092087,
-0.07350532710552216
],
[
4.785591125488281,
4.6144890785217285,
7.529185771942139
],
[
0.01435369998216629,
-1.2786903381347656,
1.7017253637313843
],
[
5.346541404724121,
-8.551983833312988,
15.065860748291016
],
[
-1.2746354341506958,
0.01826683059334755,
1.6413482427597046
],
[
-8.621665000915527,
5.314482688903809,
14.85918140411377
],
[
-1.181217074394226,
-1.180773377418518,
2.7189176082611084
],
[
-8.17120361328125,
-8.138797760009766,
17.279821395874023
]
]
| null | [
[
456.8646545410156,
-9.874616622924805,
-0.4724299907684326
],
[
-9.874616622924805,
456.4591979980469,
-0.3605459928512573
],
[
-0.4724299907684326,
-0.3605459928512573,
168.802734375
]
]
| true | null | null | -85.927582 | null | 6.014451 | 21.017313 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:41:55 | 10891565250858032229698455489376068840121446628079441299526604268865535294214486064284735315948617222904555986494533242538834185127088534503012570419675141 | PO_1089156525085803222969845 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter0_T960_8_mp-1239196_elastic_16"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 2187896611369538026444503732797854303592948282973455401320690492182032021389213262104627779483139642207324921981911178391186814747751680208413034093676140 | CO_2187896611369538026444503 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
7.350852966308594,
0,
0
],
[
0,
8.077859878540039,
0
],
[
0,
0,
8.077859878540039
]
]
| [
[
0.10874000191688538,
0.07773599773645401,
0.03365899994969368
],
[
0.17079800367355347,
0.05045599862933159,
4.116405963897705
],
[
0.03925200179219246,
4.193811893463135,
0.09885600209236145
],
[
0.14206400513648987,
4.165637969970703,
4.083446025848389
],
[
4.154653072357178,
0.024550000205636024,
0.04956100136041641
],
[
4.177714824676514,
0.12066300213336945,
4.0204758644104
],
[
4.094940185546875,
4.129878044128418,
0.03188500180840492
],
[
4.0497307777404785,
4.02681303024292,
4.135115146636963
],
[
0.10803300142288208,
2.039872884750366,
2.027211904525757
],
[
0.10005500167608261,
1.9462660551071167,
6.076523780822754
],
[
0.14536899328231812,
6.111715793609619,
2.1206719875335693
],
[
0.17190000414848328,
6.15031623840332,
6.067058086395264
],
[
4.095584869384766,
2.004492998123169,
2.0614631175994873
],
[
4.122984886169434,
2.0809459686279297,
6.0673828125
],
[
4.151022911071777,
6.083765029907227,
2.0809690952301025
],
[
4.050103187561035,
6.239737033843994,
6.195096015930176
],
[
2.098695993423462,
0.033323999494314194,
1.938905954360962
],
[
2.07204008102417,
8.009793281555176,
6.206432819366455
],
[
2.0291669368743896,
4.028199195861816,
2.0390679836273193
],
[
2.1188840866088867,
4.008073806762695,
6.18618106842041
],
[
6.01167106628418,
0.01130599994212389,
2.085232973098755
],
[
5.985592842102051,
0.12234000116586685,
6.140995025634766
],
[
6.048364162445068,
3.9937400817871094,
2.105720043182373
],
[
5.983864784240723,
4.135814189910889,
6.0243659019470215
],
[
1.960724949836731,
2.097043991088867,
0.02732500061392784
],
[
2.126682996749878,
2.100287914276123,
4.0372161865234375
],
[
2.116633892059326,
6.114764213562012,
0.10249599814414978
],
[
2.071747064590454,
6.1066460609436035,
4.050604820251465
],
[
6.093368053436279,
2.1036009788513184,
0.03309300169348717
],
[
6.036108016967773,
2.0702860355377197,
4.116860866546631
],
[
6.025801181793213,
6.121828079223633,
0.09655100107192993
],
[
6.059508800506592,
6.138516902923584,
4.0488362312316895
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5888144176070712635671752753629414496327365614083751863441583821170342715714425153285734094925959178091990938256265347700640368393475462849897042187450051 | 1 | VASP | DFT-PBE | null | [
[
2.391284227371216,
-0.4593711793422699,
0.23857291042804718
],
[
2.287868022918701,
0.20472432672977448,
-0.1763409972190857
],
[
2.9586493968963623,
-0.5663813948631287,
-0.8685857057571411
],
[
2.6787288188934326,
-0.7340372800827026,
0.22485534846782684
],
[
-0.5528311729431152,
0.49037906527519226,
0.1764305830001831
],
[
-0.9365534782409668,
-0.4600558578968048,
0.39791175723075867
],
[
-0.15757307410240173,
-0.2931157648563385,
0.1626567840576172
],
[
-0.19741426408290863,
0.5506999492645264,
-0.32747071981430054
],
[
2.7226037979125977,
-0.3851897716522217,
0.6926392316818237
],
[
3.198765754699707,
1.5743063688278198,
0.01752413995563984
],
[
2.4452743530273438,
-0.23813791573047638,
-0.6129742860794067
],
[
1.7041995525360107,
-0.2801523506641388,
0.5476198792457581
],
[
-0.313608855009079,
0.3832646310329437,
-0.3159988224506378
],
[
-0.5869378447532654,
-0.1479678750038147,
0.401973158121109
],
[
-0.6306119561195374,
-0.16446691751480103,
0.16344091296195984
],
[
0.05755288898944855,
-0.70379239320755,
-0.6558184623718262
],
[
0.25813865661621094,
0.07525788992643356,
0.5961966514587402
],
[
0.40352392196655273,
0.7792030572891235,
-0.47992345690727234
],
[
0.5307856798171997,
0.18608225882053375,
0.03933123126626015
],
[
-0.1679914891719818,
0.38263314962387085,
-0.2982185482978821
],
[
-1.8869158029556274,
0.16415807604789734,
-0.036940451711416245
],
[
-2.531961679458618,
-1.2787469625473022,
-0.42019855976104736
],
[
-2.866079807281494,
0.6397804021835327,
0.2026243954896927
],
[
-1.6825330257415771,
-0.21393422782421112,
0.6744755506515503
],
[
0.7380398511886597,
-0.07944594323635101,
-0.035145800560712814
],
[
-0.10791271179914474,
-0.3555223047733307,
0.21513597667217255
],
[
-0.010677039623260498,
-0.30983665585517883,
-0.04824882000684738
],
[
0.7100734114646912,
0.05776602029800415,
0.14375115931034088
],
[
-3.0123822689056396,
0.23739008605480194,
-0.1992308646440506
],
[
-2.000802993774414,
0.3501172661781311,
-0.6079640984535217
],
[
-2.395188093185425,
0.5492897033691406,
-0.471507728099823
],
[
-3.047513246536255,
0.045107051730155945,
0.6594605445861816
]
]
| null | [
[
46.470375061035156,
-0.16727399826049805,
-0.053463999181985855
],
[
-0.16727399826049805,
38.21501159667969,
0.022231999784708023
],
[
-0.053463999181985855,
0.022231999784708023,
37.44926452636719
]
]
| true | null | null | -113.260834 | null | 1.641505 | 3.565228 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:48:09 | 7815806086942588895054072495484028595272821079926617271129874718528772606065018250641523888932429379630140294132704425208465790324930234570563026363904417 | PO_7815806086942588895054072 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T960_0_mp-134_elastic_0",
"Al_iter_all_Al_iter0_T960_0_mp-134_elastic_9"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 13028166621354086321678218351192174313064890512938759853140454509041811871051615379975863189882104291971773859047071386536601026431285985061992436826612348 | CO_1302816662135408632167821 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
7.350852966308594,
0,
0
],
[
0,
10.50121784210205,
0
],
[
0,
0,
8.077859878540039
]
]
| [
[
0.1094600036740303,
0.08276700228452682,
0.021896999329328537
],
[
0.029569000005722046,
0.05566500127315521,
4.0638861656188965
],
[
0.06654799729585648,
4.138418197631836,
0.07669000327587128
],
[
0.059487998485565186,
4.108389854431152,
4.097753047943115
],
[
4.066183090209961,
0.033980000764131546,
0.016894999891519547
],
[
4.063572883605957,
0.062192000448703766,
4.083343982696533
],
[
4.130758762359619,
4.076817989349365,
0.08874599635601044
],
[
4.098275184631348,
4.056055068969727,
4.122095108032227
],
[
0.05560800060629845,
2.0693769454956055,
2.0586979389190674
],
[
0.05893699824810028,
2.0404698848724365,
6.126823902130127
],
[
0.09616799652576447,
6.1006669998168945,
2.073214054107666
],
[
0.04218899831175804,
6.088541030883789,
6.135244846343994
],
[
4.097530841827393,
2.0210509300231934,
2.057358980178833
],
[
4.07167387008667,
2.0497329235076904,
6.074737071990967
],
[
4.110164165496826,
6.0906572341918945,
2.0764899253845215
],
[
4.0913472175598145,
6.1284918785095215,
6.120523929595947
],
[
2.105807065963745,
0.08666600286960602,
2.0726609230041504
],
[
2.072171926498413,
0.044971998780965805,
6.073935031890869
],
[
2.0400350093841553,
4.084657192230225,
2.0269250869750977
],
[
2.0802910327911377,
4.10260009765625,
6.1028151512146
],
[
6.036826133728027,
0.08575599640607834,
2.0546579360961914
],
[
6.063644886016846,
0.049640998244285583,
6.072272777557373
],
[
6.1322021484375,
4.114095211029053,
2.1088449954986572
],
[
6.119444847106934,
4.076046943664551,
6.072449207305908
],
[
2.0903680324554443,
2.1076719760894775,
0.029360000044107437
],
[
2.0938150882720947,
2.113830089569092,
4.0781779289245605
],
[
2.0379860401153564,
6.138027191162109,
0.056324999779462814
],
[
2.0350399017333984,
6.154941082000732,
4.08352518081665
],
[
6.105213165283203,
2.100114107131958,
0.08130200207233429
],
[
6.101935863494873,
2.0469119548797607,
4.105196952819824
],
[
6.126866817474365,
6.103940010070801,
0.1023700013756752
],
[
6.143702030181885,
6.080338001251221,
4.059158802032471
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5387926471218746641939230959063726371365850977770885823082900606229925719535254624012555518171568191357262439788343844623754467686929694724420394561688589 | 1 | VASP | DFT-PBE | null | [
[
2.051331043243408,
-1.3576140403747559,
0.1617317497730255
],
[
2.7838282585144043,
-1.6924291849136353,
-0.1493770033121109
],
[
3.4404690265655518,
-0.7391433715820312,
-0.4164966940879822
],
[
4.056241989135742,
-0.8259323835372925,
0.009642659686505795
],
[
-0.06494762748479843,
-0.08429250121116638,
-0.03057648055255413
],
[
-0.07487223297357559,
-0.22472058236598969,
-0.020005149766802788
],
[
-0.231878861784935,
0.17486174404621124,
-0.1519840657711029
],
[
-0.17497311532497406,
0.298004150390625,
-0.20323653519153595
],
[
3.642749071121216,
0.07606901973485947,
0.3457913398742676
],
[
3.54348087310791,
0.2444913536310196,
0.0037845999468117952
],
[
2.8296127319335938,
1.6889801025390625,
0.043890949338674545
],
[
2.4369218349456787,
1.6668167114257812,
-0.11894290894269943
],
[
-0.17223334312438965,
0.256204754114151,
0.015863610431551933
],
[
-0.025266259908676147,
0.01700281910598278,
0.21511395275592804
],
[
-0.23061144351959229,
0.1164882704615593,
0.07741014659404755
],
[
-0.04539576172828674,
0.033404938876628876,
0.01644095964729786
],
[
-0.054273221641778946,
-0.18437322974205017,
-0.03373805060982704
],
[
0.03466105833649635,
-0.13046874105930328,
-0.010920270346105099
],
[
0.39800649881362915,
0.11969783157110214,
0.210618257522583
],
[
0.11363319307565689,
0.13035139441490173,
0.05990368127822876
],
[
-2.146970272064209,
-1.5291377305984497,
-0.3694213628768921
],
[
-2.3682339191436768,
-1.4951984882354736,
0.4295617640018463
],
[
-3.81113600730896,
-0.42290639877319336,
-0.24898399412631989
],
[
-3.6656861305236816,
-0.34351012110710144,
0.6176444888114929
],
[
0.08395632356405258,
-0.1736539602279663,
0.026919160038232803
],
[
-0.09812530875205994,
-0.19393083453178406,
-0.008633960038423538
],
[
0.31857410073280334,
0.1140044704079628,
-0.06011708080768585
],
[
0.271422415971756,
0.0033793500624597073,
0.027178099378943443
],
[
-3.5409226417541504,
0.04955092817544937,
-0.38895073533058167
],
[
-3.448002576828003,
0.6455787420272827,
-0.13530412316322327
],
[
-2.964245319366455,
1.8402738571166992,
-0.2930279076099396
],
[
-2.887141466140747,
1.9221653938293457,
0.3782815933227539
]
]
| null | [
[
31.191377639770508,
-1.0741959810256958,
0.13594700396060944
],
[
-1.0741959810256958,
32.231231689453125,
0.007298999931663275
],
[
0.13594700396060944,
0.007298999931663275,
36.64282989501953
]
]
| true | null | null | -105.514442 | null | 1.810825 | 4.139487 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:48:13 | 3913367046669051308915703388320468342505651215522758115655555474727832839382558266635889070776430305098479080642573373487596091488317605419667214666523379 | PO_3913367046669051308915703 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T240_0_mp-134_elastic_15"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 4430197646118572728978261165012631866728899493951150976372221210382118025008964339752607496866596188310328865675983585677400664057151319301215055197801980 | CO_4430197646118572728978261 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al64 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 64 | [
[
7.175087928771973,
0,
0
],
[
0,
7.175087928771973,
0
],
[
0,
0,
22.530500411987305
]
]
| [
[
0.24199199676513672,
1.9842920303344727,
3.3060200214385986
],
[
0.1717119961977005,
1.9934630393981934,
15.589401245117188
],
[
0.24228699505329132,
5.7861480712890625,
3.2416059970855713
],
[
0.25110700726509094,
5.662158012390137,
15.480049133300781
],
[
3.8680529594421387,
1.9323699474334717,
3.2543609142303467
],
[
3.9214890003204346,
1.9953759908676147,
15.47973346710205
],
[
3.8946681022644043,
5.923288822174072,
3.171264886856079
],
[
3.921035051345825,
5.741556167602539,
15.371644973754883
],
[
1.9801050424575806,
0.2544040083885193,
3.271667003631592
],
[
1.993278980255127,
0.17031900584697723,
15.590239524841309
],
[
1.9291729927062988,
3.8494389057159424,
3.2244958877563477
],
[
1.9953919649124146,
3.920773983001709,
15.480413436889648
],
[
5.780206203460693,
0.2569890022277832,
3.262315034866333
],
[
5.662149906158447,
0.25159600377082825,
15.480203628540039
],
[
5.9157280921936035,
3.876929998397827,
3.1956329345703125
],
[
5.741684913635254,
3.921515941619873,
15.3720703125
],
[
2.1014420986175537,
2.0965840816497803,
2.807033061981201
],
[
1.9693950414657593,
1.9677939414978027,
13.66011905670166
],
[
2.1243109703063965,
5.588994979858398,
2.6400020122528076
],
[
1.9756669998168945,
5.847479820251465,
13.588744163513184
],
[
5.591805934906006,
2.1241180896759033,
2.4793779850006104
],
[
5.848071098327637,
1.975512981414795,
13.589020729064941
],
[
5.603753089904785,
5.600572109222412,
2.2510440349578857
],
[
5.855438232421875,
5.856607913970947,
13.551565170288086
],
[
0.05791400000452995,
0.057415999472141266,
5.0921430587768555
],
[
0.05511600151658058,
0.055656999349594116,
17.401092529296875
],
[
0.078404001891613,
3.9524099826812744,
5.033080101013184
],
[
0.06221599876880646,
3.938926935195923,
17.369813919067383
],
[
3.9491500854492188,
0.07590299844741821,
5.031559944152832
],
[
3.9387168884277344,
0.06174800172448158,
17.369911193847656
],
[
3.9497950077056885,
3.9518179893493652,
4.919899940490723
],
[
3.945399045944214,
3.9452860355377197,
17.302400588989258
],
[
1.9923789501190186,
0.17037999629974365,
9.174663543701172
],
[
1.978685975074768,
0.25374099612236023,
21.479013442993164
],
[
1.9936189651489258,
3.9220130443573,
9.282238960266113
],
[
1.9298219680786133,
3.848926067352295,
21.53061294555664
],
[
5.662994861602783,
0.25155600905418396,
9.281855583190918
],
[
5.783539772033691,
0.2581700086593628,
21.492765426635742
],
[
5.745966911315918,
3.9214870929718018,
9.387666702270508
],
[
5.915946006774902,
3.8752169609069824,
21.558263778686523
],
[
0.16904699802398682,
1.9923080205917358,
9.174336433410645
],
[
0.24112999439239502,
1.9832830429077148,
21.443756103515625
],
[
0.25154098868370056,
5.663506984710693,
9.282365798950195
],
[
0.24347299337387085,
5.784095764160156,
21.51416015625
],
[
3.9219748973846436,
1.9938030242919922,
9.281519889831543
],
[
3.867434024810791,
1.9346120357513428,
21.501184463500977
],
[
3.921694040298462,
5.745588779449463,
9.388019561767578
],
[
3.8938100337982178,
5.9274001121521,
21.582897186279297
],
[
0.05180300027132034,
0.052313998341560364,
7.3541951179504395
],
[
0.05683299899101257,
0.05151600018143654,
19.661470413208008
],
[
0.05871099978685379,
3.9396860599517822,
7.382846832275391
],
[
0.07550600171089172,
3.9543700218200684,
19.7189884185791
],
[
3.9400079250335693,
0.05784099921584129,
7.3826518058776855
],
[
3.9489901065826416,
0.07379300147294998,
19.720420837402344
],
[
3.9458019733428955,
3.9467051029205322,
7.4478759765625
],
[
3.950761079788208,
3.951694965362549,
19.829666137695312
],
[
1.9693759679794312,
1.9695279598236084,
11.112354278564453
],
[
2.0998311042785645,
2.095383882522583,
21.962295532226562
],
[
1.9745789766311646,
5.852258205413818,
11.181092262268066
],
[
2.125153064727783,
5.588698863983154,
22.126623153686523
],
[
5.852845191955566,
1.9734679460525513,
11.182051658630371
],
[
5.591728210449219,
2.12369704246521,
22.28656005859375
],
[
5.858019828796387,
5.858191013336182,
11.215385437011719
],
[
5.603426933288574,
5.600406169891357,
22.50322151184082
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12423183688404318656654505709217655361258980142429769692714912534471865974572759045617091134129604949373991148887123574764878755088095922734295685060129001 | 1 | VASP | DFT-PBE | null | [
[
-1.9154683351516724,
-0.442026823759079,
5.001075267791748
],
[
1.1689859628677368,
0.529477059841156,
0.62293541431427
],
[
-1.4259923696517944,
-0.8905197978019714,
3.331174850463867
],
[
0.06084457039833069,
-0.09222134947776794,
-0.10575790703296661
],
[
3.055527687072754,
-1.225140929222107,
6.92378568649292
],
[
-0.7128810286521912,
0.722391664981842,
-0.0276471097022295
],
[
3.057267427444458,
0.3774864673614502,
4.963646411895752
],
[
-0.4990551173686981,
-1.1993969678878784,
-0.7617400884628296
],
[
-0.6125606298446655,
-1.1591289043426514,
4.909029483795166
],
[
0.5332684516906738,
1.1895155906677246,
0.6161052584648132
],
[
-1.6734557151794434,
1.7372634410858154,
6.590891361236572
],
[
0.7221858501434326,
-0.7149244546890259,
-0.040496330708265305
],
[
-1.056524634361267,
-0.6027352213859558,
3.2583303451538086
],
[
-0.0899287685751915,
0.06101157143712044,
-0.09831979125738144
],
[
-0.20883427560329437,
2.0767734050750732,
5.170149803161621
],
[
-1.201122760772705,
-0.5151268243789673,
-0.7624314427375793
],
[
-1.7483272552490234,
-2.028716802597046,
-11.872618675231934
],
[
-0.02910741977393627,
-0.02178438939154148,
-0.14826391637325287
],
[
-1.3873722553253174,
1.1551313400268555,
-13.202841758728027
],
[
0.08846946060657501,
-0.3130786120891571,
0.2707071900367737
],
[
1.1183738708496094,
-1.4802743196487427,
-14.41496753692627
],
[
-0.31357795000076294,
0.09178806841373444,
0.25601187348365784
],
[
0.962672770023346,
0.606509804725647,
-11.016816139221191
],
[
-0.3045732378959656,
-0.29771262407302856,
0.638888955116272
],
[
0.6477831602096558,
0.5370513796806335,
1.1720231771469116
],
[
0.2978051006793976,
0.31233033537864685,
-1.430836796760559
],
[
0.9961134791374207,
0.24862289428710938,
2.0351381301879883
],
[
0.31634610891342163,
-0.12295713275671005,
-0.7559199333190918
],
[
0.10696084052324295,
0.8476715683937073,
1.9854878187179565
],
[
-0.11658509820699692,
0.3109693229198456,
-0.7365686893463135
],
[
0.1663992553949356,
0.3015182912349701,
1.008265495300293
],
[
0.0035272298846393824,
0.012859649956226349,
-0.0034801498986780643
],
[
0.535621702671051,
1.2034560441970825,
-0.6329332590103149
],
[
-0.5901970863342285,
-1.150410771369934,
-4.99503231048584
],
[
0.7395222187042236,
-0.721470832824707,
0.03339840844273567
],
[
-1.6274135112762451,
1.721888780593872,
-6.704676628112793
],
[
-0.09120312333106995,
0.05456303060054779,
0.09486895054578781
],
[
-1.1016547679901123,
-0.5655924081802368,
-3.2519991397857666
],
[
-1.2457600831985474,
-0.5064923763275146,
0.7680773138999939
],
[
-0.240970641374588,
1.9959375858306885,
-5.166460037231445
],
[
1.1997406482696533,
0.5347821116447449,
-0.6337060332298279
],
[
-1.8925132751464844,
-0.3906847834587097,
-5.056951999664307
],
[
0.05505559965968132,
-0.09149105846881866,
0.09271489828824997
],
[
-1.3622305393218994,
-0.9131423234939575,
-3.333171844482422
],
[
-0.7107720375061035,
0.741757869720459,
0.026902010664343834
],
[
3.039827585220337,
-1.1827970743179321,
-6.98459005355835
],
[
-0.5008842349052429,
-1.2413606643676758,
0.7671530842781067
],
[
2.988226890563965,
0.3710537850856781,
-4.987276077270508
],
[
0.29391342401504517,
0.3003474771976471,
1.4524282217025757
],
[
0.6370673775672913,
0.5180486440658569,
-1.151057481765747
],
[
0.31542274355888367,
-0.1153964027762413,
0.8002395629882812
],
[
0.9927317500114441,
0.25892603397369385,
-2.012591600418091
],
[
-0.11552897840738297,
0.3090966045856476,
0.778822660446167
],
[
0.1267632395029068,
0.8607758283615112,
-1.9635326862335205
],
[
0.006301059853285551,
0.014234599657356739,
0.06617268174886703
],
[
0.17224767804145813,
0.3163006901741028,
-0.9741635918617249
],
[
-0.032089099287986755,
-0.024461280554533005,
0.09845305234193802
],
[
-1.7698115110397339,
-2.054598569869995,
12.125530242919922
],
[
0.08997079730033875,
-0.312305212020874,
-0.30939266085624695
],
[
-1.370607614517212,
1.1588306427001953,
13.30625057220459
],
[
-0.3145471215248108,
0.09208925813436508,
-0.30346134305000305
],
[
1.1395037174224854,
-1.4780014753341675,
14.398500442504883
],
[
-0.3030345141887665,
-0.2943784296512604,
-0.6769393086433411
],
[
0.9300934076309204,
0.5779127478599548,
10.953571319580078
]
]
| null | [
[
348.1211242675781,
3.7415459156036377,
-0.14884400367736816
],
[
3.7415459156036377,
354.4837646484375,
-0.20539799332618713
],
[
-0.14884400367736816,
-0.20539799332618713,
185.38638305664062
]
]
| true | null | null | -129.294418 | null | 3.602964 | 14.533866 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:19:00 | 12114518186424747447739206420752560540596426129908322301457700568941209133660997350861479142405639717444371586754404430164768274578918579698977089677871984 | PO_1211451818642474744773920 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter0_T960_8_mp-1239196_elastic_13"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 1030201648282468598202526496012555947437390299276269822300544941620580700331583249633493633087534640083010487861001090745988604045822131567299303363939629 | CO_1030201648282468598202526 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al33 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 33 | [
[
8.077859878540039,
0,
0
],
[
0,
8.077859878540039,
0
],
[
0,
0,
8.077859878540039
]
]
| [
[
7.677135944366455,
0.44529101252555847,
7.6271538734436035
],
[
2.305250883102417,
2.268371105194092,
8.020662307739258
],
[
0.10472399741411209,
2.152164936065674,
2.154607057571411
],
[
2.7433528900146484,
0.34063899517059326,
2.1460649967193604
],
[
4.149882793426514,
0.2132589966058731,
8.070733070373535
],
[
5.856888771057129,
2.309720039367676,
7.793588161468506
],
[
4.37856388092041,
2.024087905883789,
2.045011043548584
],
[
5.968203067779541,
0.06213599815964699,
1.8098989725112915
],
[
0.011475999839603901,
3.9476540088653564,
0.05368399992585182
],
[
2.1596739292144775,
6.074944019317627,
0.052622999995946884
],
[
7.880238056182861,
5.465053081512451,
1.9569610357284546
],
[
2.1967809200286865,
3.7507450580596924,
2.1378490924835205
],
[
4.134020805358887,
4.106810092926025,
0.13198299705982208
],
[
5.97853422164917,
5.829065799713135,
7.6573381423950195
],
[
4.146946907043457,
6.09227991104126,
2.1454250812530518
],
[
6.045726776123047,
3.841862916946411,
2.0613200664520264
],
[
8.06637191772461,
0.18681900203227997,
4.663296222686768
],
[
2.150926113128662,
2.0220720767974854,
4.341102123260498
],
[
8.062576293945312,
2.3600149154663086,
5.982725143432617
],
[
2.153101921081543,
0.13401000201702118,
6.392473220825195
],
[
4.038219928741455,
0.21454599499702454,
4.142836093902588
],
[
6.04810905456543,
2.309267997741699,
4.38970422744751
],
[
4.013319969177246,
1.9829360246658325,
6.050692081451416
],
[
5.838150978088379,
8.054574966430664,
5.9413018226623535
],
[
0.03931700065732002,
4.124445915222168,
3.96390700340271
],
[
2.032275915145874,
5.7994279861450195,
4.259833812713623
],
[
0.03820300102233887,
6.1230549812316895,
6.201016902923584
],
[
1.7641890048980713,
4.259696960449219,
6.1638360023498535
],
[
4.090260982513428,
4.091503143310547,
3.9263219833374023
],
[
5.9872260093688965,
5.9654622077941895,
4.20777702331543
],
[
4.050972938537598,
6.215213775634766,
6.058210849761963
],
[
6.3123979568481445,
4.156898021697998,
5.998859882354736
],
[
0.3968980014324188,
7.847068786621094,
2.0311930179595947
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2836211738932165211127532133990570087463292199109397027117256254775035399286974832172077658841197867517422807669351433894188592615419941461153027523341112 | 1 | VASP | DFT-PBE | null | [
[
1.0128908157348633,
-0.8057587146759033,
0.9650526642799377
],
[
-1.0677813291549683,
-0.4548894166946411,
0.4402403235435486
],
[
-0.3236904740333557,
0.540621280670166,
-0.051434651017189026
],
[
-1.6777156591415405,
-1.01479971408844,
-0.8066644668579102
],
[
0.12724627554416656,
-0.8981790542602539,
-0.220907524228096
],
[
0.9288139939308167,
-0.6467726230621338,
0.6724575757980347
],
[
0.1526016741991043,
1.1573705673217773,
0.1597960740327835
],
[
0.3929762542247772,
-0.6683393716812134,
0.5649462342262268
],
[
0.18268541991710663,
-0.44225844740867615,
-0.36848318576812744
],
[
-0.37161803245544434,
0.32426735758781433,
0.8250148892402649
],
[
0.5845990180969238,
1.6072783470153809,
-0.2954854965209961
],
[
-0.2054082751274109,
0.7932851910591125,
-0.12143723666667938
],
[
-0.8193662762641907,
0.6973941326141357,
-0.29423099756240845
],
[
0.37403571605682373,
1.7979758977890015,
2.495943069458008
],
[
-0.07065296918153763,
-0.0031212600879371166,
-0.3794834017753601
],
[
0.05007559061050415,
0.39522841572761536,
-0.11194045841693878
],
[
0.3866225779056549,
-0.38643473386764526,
-1.1016104221343994
],
[
-0.9180463552474976,
0.46686050295829773,
-0.7323353290557861
],
[
0.9505135416984558,
-0.3462451696395874,
0.4218725264072418
],
[
-0.9088903665542603,
-0.5883414149284363,
-0.41718894243240356
],
[
0.7617682218551636,
-1.0253777503967285,
0.34768110513687134
],
[
-0.08383200317621231,
-1.3258912563323975,
-1.6057528257369995
],
[
0.23160482943058014,
1.2339768409729004,
0.09904924035072327
],
[
0.15675018727779388,
0.20941190421581268,
0.16425630450248718
],
[
0.015874799340963364,
-0.5540197491645813,
0.9393353462219238
],
[
0.14245541393756866,
1.7673766613006592,
-1.313524603843689
],
[
0.059088289737701416,
0.6885923147201538,
-0.008244750089943409
],
[
1.3656094074249268,
-1.1283529996871948,
0.39988335967063904
],
[
-0.0975741297006607,
-0.2966599464416504,
0.9679640531539917
],
[
0.5552770495414734,
0.8278250098228455,
-1.0176204442977905
],
[
-1.0842461585998535,
-0.679834246635437,
-0.21142823994159698
],
[
-0.8799557089805603,
-0.11097027361392975,
-0.3213634788990021
],
[
0.07725253701210022,
-1.13120698928833,
-0.0843261182308197
]
]
| null | [
[
36.40752410888672,
5.2523322105407715,
3.411616086959839
],
[
5.2523322105407715,
37.600929260253906,
0.56877201795578
],
[
3.411616086959839,
0.5687710046768188,
30.125656127929688
]
]
| true | null | null | -115.598747 | null | 1.226935 | 3.098766 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:37:11 | 2374901113186285671450644490168459948640584347284109974948789749766268564907790719275857809213571207004014671675209982392355705834247771941614737153752800 | PO_2374901113186285671450644 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T960_0_mp-134_interstitials_FCC2_interOh_0"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 3474236694188578238938079637769930150164548820466122200946712518127322629060373638450369446763675852012630526660469167212003086689513271690389922752836687 | CO_3474236694188578238938079 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al16 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 16 | [
[
5.861310005187988,
0,
0
],
[
0,
8.373299598693848,
0
],
[
0,
0,
6.440999984741211
]
]
| [
[
0.38847601413726807,
8.255213737487793,
0.07603099942207336
],
[
0.2065410017967224,
0.0071470001712441444,
3.406419038772583
],
[
0.08839300274848938,
3.2722980976104736,
0.012066000141203403
],
[
0.09172599762678146,
3.336880922317505,
3.2690269947052
],
[
3.3044168949127197,
8.124502182006836,
0.16890199482440948
],
[
3.207885980606079,
8.076347351074219,
3.3305399417877197
],
[
2.980623960494995,
3.3899340629577637,
0.051100000739097595
],
[
3.106595993041992,
3.2208480834960938,
3.1562700271606445
],
[
1.5564789772033691,
1.734199047088623,
1.603775978088379
],
[
1.7309329509735107,
1.5233509540557861,
4.830880165100098
],
[
1.769690990447998,
5.063076972961426,
1.7501640319824219
],
[
1.7630070447921753,
4.957883834838867,
4.8247971534729
],
[
4.675990104675293,
1.4899400472640991,
1.6551949977874756
],
[
4.786142826080322,
1.7511420249938965,
4.892335891723633
],
[
4.798841953277588,
5.0799641609191895,
1.6309340000152588
],
[
4.735233783721924,
5.13759708404541,
4.955583095550537
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11861995642294487975774954195014588750194283983747118331108693011283978480155212704847183666987470074362821557742389349677340260465819010966375992354882867 | 1 | VASP | DFT-PBE | null | [
[
-0.21837876737117767,
-0.9630200266838074,
-0.11878986656665802
],
[
0.1410210132598877,
-1.2939316034317017,
-0.3388656973838806
],
[
0.7568439841270447,
0.7887923121452332,
0.3851657211780548
],
[
0.47560909390449524,
0.29325467348098755,
-0.17370902001857758
],
[
-0.20045268535614014,
-0.5075429081916809,
-0.23843927681446075
],
[
-0.0396040603518486,
-0.38024255633354187,
-0.03853895887732506
],
[
0.8206561803817749,
-0.239639550447464,
0.06228543072938919
],
[
0.5355008244514465,
0.2871708869934082,
0.24878492951393127
],
[
0.5822091102600098,
-0.7440818548202515,
0.23495303094387054
],
[
0.6683779358863831,
0.36030396819114685,
0.32682475447654724
],
[
-0.17052870988845825,
0.8527689576148987,
0.038274578750133514
],
[
-0.14914022386074066,
0.8895360827445984,
-0.2626843750476837
],
[
-0.5611163973808289,
0.12981081008911133,
-0.0663411021232605
],
[
-1.6303093433380127,
-1.108978271484375,
0.10512443631887436
],
[
-0.5718589425086975,
0.9017691612243652,
-0.07836315035820007
],
[
-0.43887364864349365,
0.734037458896637,
-0.08569926768541336
]
]
| null | [
[
-1.5109130144119263,
0.4389680027961731,
1.0169110298156738
],
[
0.4389680027961731,
0.0799650028347969,
1.1107189655303955
],
[
1.0169110298156738,
1.1107189655303955,
-5.222251892089844
]
]
| true | null | null | -55.158302 | null | 0.916993 | 1.974536 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:23:51 | 4213893979635435982027446508457169427778900285955145526199035035778258968722008629337758302003477293427518738350437870014650528101133866266781550837570908 | PO_4213893979635435982027446 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T960_2_mp-998860_elastic_18"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 889824053483053579872530767066396067467636313846831532425028067061119034396243573462347569437492394469371068975787250259416250450029755994445368081040738 | CO_8898240534830535798725307 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
7.350852966308594,
0,
0
],
[
0,
10.50121784210205,
0
],
[
0,
0,
8.077859878540039
]
]
| [
[
0.14550000429153442,
0.06994199752807617,
0.017204999923706055
],
[
0.09141500294208527,
0.01944899931550026,
4.061739921569824
],
[
0.11047899723052979,
4.144014835357666,
0.07840999960899353
],
[
0.12575800716876984,
4.10482120513916,
4.104419231414795
],
[
4.07080602645874,
0.025479000061750412,
0.012625999748706818
],
[
4.074656009674072,
0.07077199965715408,
4.076923847198486
],
[
4.132567882537842,
4.086071014404297,
0.08759000152349472
],
[
4.080434799194336,
4.051992893218994,
4.125041961669922
],
[
0.10533100366592407,
2.0677061080932617,
2.06227707862854
],
[
0.10934700071811676,
2.01454496383667,
6.128634929656982
],
[
0.1412999927997589,
6.1227240562438965,
2.0808279514312744
],
[
0.0972760021686554,
6.124855041503906,
6.131879806518555
],
[
4.102723121643066,
2.01568603515625,
2.049072027206421
],
[
4.080138206481934,
2.0457611083984375,
6.077878952026367
],
[
4.118178844451904,
6.085765838623047,
2.0748469829559326
],
[
4.081430912017822,
6.151556015014648,
6.134407043457031
],
[
2.1071150302886963,
0.07575800269842148,
2.0446391105651855
],
[
2.0722649097442627,
0.023948999121785164,
6.08769416809082
],
[
2.0301990509033203,
4.077898979187012,
2.0339341163635254
],
[
2.0981829166412354,
4.086255073547363,
6.11638879776001
],
[
5.985895156860352,
0.05433500185608864,
2.051908016204834
],
[
6.016976833343506,
0.03555300086736679,
6.079068183898926
],
[
6.069766998291016,
4.094625949859619,
2.1035609245300293
],
[
6.049264907836914,
4.08364200592041,
6.07185697555542
],
[
2.069659948348999,
2.1198089122772217,
0.021466000005602837
],
[
2.098172903060913,
2.120573043823242,
4.062036037445068
],
[
2.0502939224243164,
6.144750118255615,
0.06074900180101395
],
[
2.044606924057007,
6.1600470542907715,
4.082065105438232
],
[
6.050603866577148,
2.1032869815826416,
0.08090700209140778
],
[
6.0398969650268555,
2.0619800090789795,
4.108306884765625
],
[
6.080266952514648,
6.13162088394165,
0.10349799692630768
],
[
6.102315902709961,
6.118256092071533,
4.062518119812012
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8210349110652547026423437551162514936426108009652048643536624807846347422616118136576442036240498887001899809289345034490397692172526528393141793469169294 | 1 | VASP | DFT-PBE | null | [
[
1.5383301973342896,
-1.107862114906311,
0.24145962297916412
],
[
1.943179965019226,
-1.0700712203979492,
-0.11927154660224915
],
[
2.575366497039795,
-0.5849943161010742,
-0.44427475333213806
],
[
2.8918445110321045,
-0.5020184516906738,
-0.012518440373241901
],
[
-0.15219487249851227,
-0.10702221840620041,
-0.022482270374894142
],
[
-0.21524971723556519,
-0.2921210527420044,
-0.00839230976998806
],
[
-0.38300684094429016,
0.1294628232717514,
-0.14166894555091858
],
[
-0.22424109280109406,
0.35698848962783813,
-0.22142042219638824
],
[
2.7214348316192627,
-0.09461513161659241,
0.2746308445930481
],
[
2.6488630771636963,
0.532248854637146,
-0.10956407338380814
],
[
2.076665163040161,
1.1826797723770142,
-0.028425520285964012
],
[
1.8177083730697632,
1.1334959268569946,
-0.02952978014945984
],
[
-0.358598917722702,
0.296753466129303,
0.012387329712510109
],
[
-0.21640180051326752,
0.026495229452848434,
0.23135018348693848
],
[
-0.32909107208251953,
0.17681168019771576,
0.10860265791416168
],
[
-0.07878342270851135,
0.053607091307640076,
-0.032527461647987366
],
[
0.0217308197170496,
-0.2066553831100464,
0.019425759091973305
],
[
0.13951070606708527,
-0.1340564638376236,
-0.08570302277803421
],
[
0.5714014172554016,
0.15031524002552032,
0.1592474728822708
],
[
0.12726488709449768,
0.18621666729450226,
0.01830112934112549
],
[
-1.446960210800171,
-1.1591153144836426,
-0.23678380250930786
],
[
-1.8162283897399902,
-1.2676995992660522,
0.20830945670604706
],
[
-2.7855522632598877,
-0.13975319266319275,
-0.02467315085232258
],
[
-2.5377447605133057,
-0.2596100866794586,
0.48422783613204956
],
[
0.3024675250053406,
-0.20481911301612854,
0.07523296773433685
],
[
-0.003361609997227788,
-0.297097772359848,
0.07330732047557831
],
[
0.35138237476348877,
0.14474526047706604,
-0.04496369883418083
],
[
0.33877483010292053,
0.05172533169388771,
0.05923664942383766
],
[
-2.648327350616455,
0.012045210227370262,
-0.3405590355396271
],
[
-2.3830654621124268,
0.2744605541229248,
-0.14081454277038574
],
[
-2.2469701766967773,
1.4122973680496216,
-0.2777213454246521
],
[
-2.240086555480957,
1.307136058807373,
0.3555891811847687
]
]
| null | [
[
29.575302124023438,
-0.8281199932098389,
0.03676199913024902
],
[
-0.8281199932098389,
23.32334327697754,
0.028377000242471695
],
[
0.03676199913024902,
0.028377000242471695,
26.693675994873047
]
]
| true | null | null | -108.122627 | null | 1.404814 | 2.935122 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:57:15 | 11233025579581768328378802532591609100804980168240632972941427036853715612811785686494807494829424865179253712667471016484623418931770085527152516306608787 | PO_1123302557958176832837880 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T240_0_mp-134_elastic_2",
"Al_iter_all_Al_iter0_T240_0_mp-134_elastic_13"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 7953076774150629544412927629873977375231024673886848738801997798730904070464011653801186069024267116159907202858079621525725279877305417745242383736131270 | CO_7953076774150629544412927 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al64 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 64 | [
[
7.884712219238281,
0,
0
],
[
0,
7.884712219238281,
0
],
[
-0.45707398653030396,
0,
24.758792877197266
]
]
| [
[
0.5102019906044006,
0.8529999852180481,
1.3171600103378296
],
[
5.246719837188721,
1.8205410242080688,
15.456369400024414
],
[
0.9317370057106018,
5.7731781005859375,
3.203589916229248
],
[
5.988739013671875,
6.258465766906738,
14.825267791748047
],
[
5.524048805236816,
2.046886920928955,
1.303136944770813
],
[
2.4353079795837402,
4.4406538009643555,
19.54157066345215
],
[
3.7978620529174805,
5.237081050872803,
2.380436897277832
],
[
6.869236946105957,
0.07733800262212753,
16.901639938354492
],
[
2.90264892578125,
7.862279891967773,
2.4965529441833496
],
[
1.1856739521026611,
3.343235969543457,
17.007234573364258
],
[
2.4318249225616455,
2.8567099571228027,
2.5514180660247803
],
[
6.813807010650635,
5.055306911468506,
17.290302276611328
],
[
5.8295369148254395,
7.186677932739258,
1.9368380308151245
],
[
4.021770000457764,
7.5663981437683105,
17.12060546875
],
[
7.604147911071777,
3.484766960144043,
2.3106019496917725
],
[
5.8556342124938965,
2.9959781169891357,
12.747633934020996
],
[
3.9967660903930664,
7.434920787811279,
22.1429500579834
],
[
1.393792986869812,
6.291007041931152,
17.238605499267578
],
[
3.403001070022583,
6.7662811279296875,
0.048631999641656876
],
[
7.295246124267578,
3.8005340099334717,
14.866144180297852
],
[
7.062829971313477,
2.549607992172241,
23.771955490112305
],
[
5.287206172943115,
7.7596049308776855,
12.664543151855469
],
[
0.42378899455070496,
5.451135158538818,
0.23210899531841278
],
[
7.211544990539551,
5.503671169281006,
12.592147827148438
],
[
2.7180569171905518,
7.050352096557617,
5.486400127410889
],
[
6.254973888397217,
2.6055350303649902,
18.230541229248047
],
[
0.7331629991531372,
0.7894250154495239,
4.091414928436279
],
[
2.8796780109405518,
7.200933933258057,
19.75065803527832
],
[
2.946722984313965,
4.341267108917236,
4.826033115386963
],
[
0.7803750038146973,
0.7153329849243164,
18.775211334228516
],
[
3.157949924468994,
1.7007169723510742,
5.063742160797119
],
[
3.9684529304504395,
4.437681198120117,
17.18896484375
],
[
5.347840785980225,
7.805154800415039,
9.481700897216797
],
[
2.7964999675750732,
1.9276779890060425,
21.105087280273438
],
[
3.8566300868988037,
2.5943539142608643,
9.694750785827637
],
[
5.1137800216674805,
4.811858177185059,
24.6319522857666
],
[
2.013875961303711,
7.167707920074463,
10.146746635437012
],
[
-0.36211898922920227,
0.3880249857902527,
21.49392318725586
],
[
4.913332939147949,
3.16526198387146,
6.941573143005371
],
[
6.4148850440979,
5.673500061035156,
22.446815490722656
],
[
0.4458569884300232,
0.8875190019607544,
8.470502853393555
],
[
0.5858410000801086,
3.662700891494751,
21.412145614624023
],
[
1.503456950187683,
4.182619094848633,
10.247664451599121
],
[
1.3050689697265625,
6.3611249923706055,
22.587446212768555
],
[
7.377737998962402,
6.078419208526611,
9.871973991394043
],
[
5.850149154663086,
2.8899989128112793,
20.93113136291504
],
[
3.9127631187438965,
5.1916728019714355,
8.573993682861328
],
[
5.543275833129883,
0.27990901470184326,
19.491384506225586
],
[
1.4952770471572876,
6.104674816131592,
7.797163009643555
],
[
0.07314299792051315,
5.923058986663818,
19.886186599731445
],
[
5.312290191650391,
3.2472240924835205,
3.771754026412964
],
[
3.517535924911499,
4.48574686050415,
22.026634216308594
],
[
3.0654959678649902,
0.8114550113677979,
7.727838039398193
],
[
3.244770050048828,
2.1614599227905273,
18.364809036254883
],
[
2.020622968673706,
3.110290050506592,
7.581315040588379
],
[
5.164650917053223,
5.402644157409668,
19.62896728515625
],
[
7.54695987701416,
0.7680889964103699,
14.183544158935547
],
[
4.309711933135986,
2.0439538955688477,
23.46430206298828
],
[
4.706490993499756,
5.163556098937988,
11.187533378601074
],
[
1.6297450065612793,
1.1933350563049316,
23.606542587280273
],
[
7.480241775512695,
0.7878819704055786,
11.262476921081543
],
[
2.483067035675049,
3.931570053100586,
24.602142333984375
],
[
6.841312885284424,
2.92482590675354,
9.692399024963379
],
[
6.137935161590576,
7.811738967895508,
24.125734329223633
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9388581270860521940470331438566611696588646895845229126291946668616471134095086057668123491941412752272123885135443524344833667538467958209239512599797075 | 1 | VASP | DFT-PBE | null | [
[
-0.12446407973766327,
-0.03057878091931343,
-0.0784979984164238
],
[
-0.20255757868289948,
0.07255227118730545,
0.1655096709728241
],
[
0.31113553047180176,
0.31324875354766846,
-0.10825250297784805
],
[
-0.168339803814888,
0.20641499757766724,
0.732571005821228
],
[
-0.2794850766658783,
-0.18752670288085938,
-0.057344600558280945
],
[
-0.08355659991502762,
0.0719994604587555,
-0.16043299436569214
],
[
0.2588309645652771,
0.04895849898457527,
-0.20449833571910858
],
[
0.005150690209120512,
-0.13195298612117767,
-0.18256206810474396
],
[
0.3092472553253174,
0.14516477286815643,
0.11341985315084457
],
[
-0.24881936609745026,
0.10090272128582001,
0.02352003939449787
],
[
-0.0017966099549084902,
-0.3277604281902313,
-0.20958730578422546
],
[
-0.1609220951795578,
0.393947035074234,
-0.06230391934514046
],
[
0.03260301053524017,
-0.15156029164791107,
0.05354120954871178
],
[
0.10196532309055328,
-0.14599786698818207,
-0.21191413700580597
],
[
0.10218945890665054,
-0.009950210340321064,
-0.16224822402000427
],
[
-0.07283371686935425,
-0.5069605112075806,
-0.3799808621406555
],
[
0.38674813508987427,
-0.10777530074119568,
0.41294124722480774
],
[
0.27593734860420227,
-0.023604020476341248,
0.26324355602264404
],
[
0.052916768938302994,
0.20576128363609314,
-0.17533430457115173
],
[
0.11491963267326355,
-0.28197458386421204,
0.08077777922153473
],
[
0.1441672295331955,
0.39089450240135193,
-0.025044860318303108
],
[
-0.06761804968118668,
0.029905889183282852,
-0.3051767945289612
],
[
0.11268728226423264,
0.11357066035270691,
0.02590125985443592
],
[
0.05615431070327759,
-0.027491720393300056,
-0.3635557293891907
],
[
-0.40142130851745605,
-0.6462209224700928,
-0.21536573767662048
],
[
0.02045075036585331,
-0.03306348994374275,
-0.3308251202106476
],
[
-0.10316070914268494,
-0.16968640685081482,
-0.3133711516857147
],
[
-0.14469298720359802,
-0.05383408069610596,
-0.19892928004264832
],
[
-0.11097127944231033,
0.5035794377326965,
0.5374606847763062
],
[
-0.16824156045913696,
0.5185274481773376,
0.1620718538761139
],
[
0.27419379353523254,
0.21724407374858856,
-0.0039944699965417385
],
[
0.20454643666744232,
0.32561489939689636,
-0.3462395966053009
],
[
-0.5109626650810242,
0.2970779538154602,
0.10782237350940704
],
[
-0.09237579256296158,
-0.11353333294391632,
-0.3306850790977478
],
[
0.3718034029006958,
0.014230799861252308,
0.26541876792907715
],
[
-0.024012140929698944,
-0.10358346253633499,
0.4238537847995758
],
[
0.504065215587616,
0.08919718116521835,
0.5033469796180725
],
[
-0.04028929024934769,
0.40769943594932556,
0.10911113023757935
],
[
-0.14468397200107574,
-0.13785412907600403,
-0.08605261892080307
],
[
0.053689148277044296,
-0.2756863534450531,
-0.5595723390579224
],
[
-0.2496209740638733,
0.003977519925683737,
0.19890451431274414
],
[
-0.0328516885638237,
-0.15753759443759918,
0.4770953357219696
],
[
0.039102550595998764,
0.18542537093162537,
-0.19833408296108246
],
[
0.12828142940998077,
-0.3017602860927582,
0.0040007601492106915
],
[
-0.17932254076004028,
-0.319907009601593,
-0.02238946035504341
],
[
-0.22638745605945587,
-0.18131889402866364,
0.3739389479160309
],
[
0.1399487853050232,
0.30957114696502686,
-0.03012838028371334
],
[
0.011755160056054592,
0.031542349606752396,
0.14558860659599304
],
[
-0.18317240476608276,
-0.21734650433063507,
-0.3907087743282318
],
[
-0.12325900793075562,
0.21123649179935455,
-0.12174440175294876
],
[
-0.28722694516181946,
0.0023034699261188507,
0.3517453074455261
],
[
0.4259506165981293,
0.34178921580314636,
0.3400139808654785
],
[
0.7893111705780029,
-1.0088304281234741,
0.22364340722560883
],
[
0.34835493564605713,
-0.8035787343978882,
-0.016958950087428093
],
[
-0.2808275818824768,
0.9683606624603271,
-0.16000983119010925
],
[
-0.07130210846662521,
-0.187270388007164,
0.11974447965621948
],
[
-0.13456453382968903,
0.13274015486240387,
-0.16670207679271698
],
[
0.036176249384880066,
0.15319685637950897,
-0.2120475172996521
],
[
0.18224741518497467,
0.011377139948308468,
-0.07893621176481247
],
[
-0.16294562816619873,
-0.012343119829893112,
0.07611829042434692
],
[
0.19158558547496796,
-0.15547363460063934,
0.19446271657943726
],
[
-0.40564894676208496,
-0.17617660760879517,
0.22858156263828278
],
[
-0.3128836452960968,
0.2717914581298828,
-0.08596263825893402
],
[
-0.1849362552165985,
-0.1015775129199028,
-0.15856516361236572
]
]
| null | [
[
-47.09894561767578,
0.955951988697052,
1.6565660238265991
],
[
0.955951988697052,
-46.17347717285156,
0.31452199816703796
],
[
1.6565660238265991,
0.31452199816703796,
-45.8629150390625
]
]
| true | null | null | -217.250839 | null | 0.413832 | 1.300295 | {"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 | 2024-08-16T15:25:08 | 5133594175700913258992388846149027415349883432453559098676238889057134796000011240407993402836843089822169145169526236258628739903504310954722349255823627 | PO_5133594175700913258992388 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter1_8_mp-1239196_elastic_B222_dist03_10_0"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 3240165603210288233028493861139004590018916791483925805453441574540759505826043443997986065819211181963620139995190572255124379485386061953466564413265649 | CO_3240165603210288233028493 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al64 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 64 | [
[
7.884712219238281,
0,
0
],
[
0,
7.884712219238281,
0
],
[
0.45707398653030396,
0,
24.758792877197266
]
]
| [
[
6.256927013397217,
4.813002109527588,
6.054440975189209
],
[
3.0430500507354736,
7.506805896759033,
17.846805572509766
],
[
5.4497880935668945,
6.973128795623779,
10.706567764282227
],
[
6.340888977050781,
0.19832900166511536,
20.027732849121094
],
[
5.342957019805908,
7.21694803237915,
4.682283878326416
],
[
7.542446136474609,
3.8160030841827393,
11.429673194885254
],
[
3.7479050159454346,
1.1737500429153442,
2.902250051498413
],
[
6.8238301277160645,
5.581879138946533,
14.118477821350098
],
[
0.36772599816322327,
6.505612850189209,
5.206180095672607
],
[
3.2281839847564697,
4.288629055023193,
10.443506240844727
],
[
5.3853278160095215,
3.7921841144561768,
3.5704898834228516
],
[
2.0213260650634766,
1.9779510498046875,
9.434239387512207
],
[
6.775901794433594,
7.300124168395996,
24.371614456176758
],
[
5.899594783782959,
4.827035903930664,
9.374470710754395
],
[
7.022573947906494,
1.9922699928283691,
5.768426895141602
],
[
7.666466236114502,
0.8326650261878967,
10.707088470458984
],
[
7.287569046020508,
4.530579090118408,
24.346210479736328
],
[
3.42830491065979,
3.8391849994659424,
15.449065208435059
],
[
5.020208835601807,
5.649073123931885,
1.5724159479141235
],
[
3.274869918823242,
2.070305109024048,
19.543724060058594
],
[
3.502739906311035,
2.661004066467285,
5.137795925140381
],
[
5.021899223327637,
1.530295968055725,
9.537111282348633
],
[
5.717115879058838,
5.936889171600342,
22.131710052490234
],
[
5.828361988067627,
3.001331090927124,
13.60218334197998
],
[
2.776211977005005,
3.943553924560547,
1.7163610458374023
],
[
3.4272959232330322,
5.483256816864014,
20.397432327270508
],
[
2.6101419925689697,
6.019157886505127,
8.556218147277832
],
[
6.285830020904541,
3.640001058578491,
20.20111846923828
],
[
7.162905216217041,
7.769239902496338,
7.852993965148926
],
[
1.8441330194473267,
2.661468982696533,
22.77383041381836
],
[
0.377144992351532,
5.366697788238525,
1.4303100109100342
],
[
1.3357770442962646,
3.3130850791931152,
18.006301879882812
],
[
3.005108118057251,
1.959689974784851,
12.005314826965332
],
[
4.402082920074463,
3.7093629837036133,
23.997434616088867
],
[
7.762416839599609,
6.706208229064941,
16.74551010131836
],
[
8.236139297485352,
5.812790870666504,
19.251768112182617
],
[
4.135278224945068,
0.059822000563144684,
7.403275012969971
],
[
2.8242459297180176,
6.33694314956665,
23.089256286621094
],
[
6.870555877685547,
0.14812900125980377,
13.083733558654785
],
[
7.544971942901611,
7.69871187210083,
2.4030959606170654
],
[
0.8352280259132385,
6.2097859382629395,
11.60236644744873
],
[
1.7147669792175293,
6.772833824157715,
14.71140193939209
],
[
3.8767518997192383,
5.043337821960449,
13.090840339660645
],
[
1.762328028678894,
1.5199520587921143,
15.525495529174805
],
[
1.4653209447860718,
1.0086359977722168,
6.724784851074219
],
[
1.4977259635925293,
0.018563000485301018,
20.703277587890625
],
[
7.4937591552734375,
2.724932909011841,
8.192313194274902
],
[
7.186349868774414,
1.3947190046310425,
17.829376220703125
],
[
4.57374906539917,
6.582434177398682,
15.261591911315918
],
[
5.28373908996582,
1.7330989837646484,
0.5311009883880615
],
[
3.141261100769043,
5.755910873413086,
5.5505499839782715
],
[
7.181628227233887,
1.2308349609375,
15.288603782653809
],
[
2.1558279991149902,
6.969210147857666,
3.0583300590515137
],
[
5.605764865875244,
5.9661641120910645,
18.567434310913086
],
[
3.7574551105499268,
3.4380810260772705,
7.832740783691406
],
[
7.997010231018066,
4.536855220794678,
21.907817840576172
],
[
6.658330917358398,
3.753398895263672,
16.652095794677734
],
[
4.9058661460876465,
1.2933290004730225,
16.664003372192383
],
[
0.7678660154342651,
3.478837013244629,
13.837714195251465
],
[
2.4260129928588867,
1.2528330087661743,
0.35475900769233704
],
[
0.8451169729232788,
3.939950942993164,
4.166162014007568
],
[
4.339959144592285,
3.899991035461426,
18.197439193725586
],
[
1.2300679683685303,
4.165414810180664,
6.840310096740723
],
[
4.551568984985352,
0.9785559773445129,
22.312103271484375
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4314174094950044968943335795719495723563933351516321847414336091214954212035939827229983711067383529600583624396187875928440891059720243076373992455552394 | 1 | VASP | DFT-PBE | null | [
[
-0.2197207361459732,
-0.24155771732330322,
0.48246657848358154
],
[
-0.1998560130596161,
-0.20471757650375366,
0.1097472533583641
],
[
-0.11459609121084213,
0.3075866997241974,
0.43771660327911377
],
[
-0.047695841640233994,
0.17684906721115112,
0.5850688815116882
],
[
0.26206761598587036,
0.23301471769809723,
-0.08919405192136765
],
[
-0.20749163627624512,
-0.46746328473091125,
-0.3815716505050659
],
[
0.47456321120262146,
0.35274893045425415,
-0.30763402581214905
],
[
0.2679198086261749,
-0.17918871343135834,
0.1192714124917984
],
[
-0.05192260071635246,
0.5456511378288269,
0.07163053005933762
],
[
0.05799882113933563,
0.1129148080945015,
0.45557209849357605
],
[
0.21186363697052002,
0.001166990026831627,
-0.13690994679927826
],
[
-0.10128215700387955,
-0.20906579494476318,
-0.128042533993721
],
[
-0.03016838990151882,
-0.08175107836723328,
0.2616587281227112
],
[
0.029193740338087082,
-0.6554292440414429,
-0.6862365007400513
],
[
-0.5164095759391785,
-0.042559459805488586,
-1.0402520895004272
],
[
0.30638739466667175,
0.40561938285827637,
-0.6128957271575928
],
[
-1.034251093864441,
-0.5526782870292664,
-0.12664343416690826
],
[
-0.13014374673366547,
-0.41866081953048706,
0.4084678590297699
],
[
0.09236142784357071,
0.11940556019544601,
0.09169229865074158
],
[
-0.1703719198703766,
-0.9349132776260376,
0.7194393873214722
],
[
-0.39487746357917786,
0.07808638364076614,
0.5806757807731628
],
[
0.13838690519332886,
0.32885220646858215,
0.08377604931592941
],
[
-0.471482515335083,
0.11566115915775299,
0.07942706346511841
],
[
-0.30748075246810913,
-0.19210273027420044,
0.052472129464149475
],
[
-0.1145709827542305,
-0.033841680735349655,
0.4291214942932129
],
[
-0.23125343024730682,
0.11541271954774857,
-0.07279728353023529
],
[
-0.21412694454193115,
0.20681430399417877,
-0.3187839984893799
],
[
-0.3861163556575775,
-0.32611024379730225,
-0.45159775018692017
],
[
-0.5648123025894165,
-0.33086222410202026,
0.18855233490467072
],
[
0.4913889765739441,
-0.20763759315013885,
-0.0035505499690771103
],
[
0.5973718762397766,
-0.05391059070825577,
0.6819705367088318
],
[
0.007936700247228146,
0.28865304589271545,
-0.18623408675193787
],
[
0.05965239182114601,
0.1764259934425354,
0.3167295753955841
],
[
-0.039270028471946716,
0.36006295680999756,
-0.4264715313911438
],
[
-0.0782865509390831,
-0.24514204263687134,
-0.17957793176174164
],
[
0.39932191371917725,
-0.333563894033432,
0.29116660356521606
],
[
0.04107663035392761,
0.1774549037218094,
-0.3849656283855438
],
[
0.14558428525924683,
0.01787433959543705,
-0.11765196174383163
],
[
-0.280257910490036,
-0.40121468901634216,
-0.7535136342048645
],
[
-0.7529854774475098,
0.3707469403743744,
0.20930956304073334
],
[
0.18278217315673828,
0.22976505756378174,
0.280476450920105
],
[
0.035235099494457245,
-0.2977367341518402,
-0.42070338129997253
],
[
-0.13216188549995422,
0.07971423864364624,
-0.448579877614975
],
[
1.2652223110198975,
0.22170959413051605,
0.3994159698486328
],
[
0.8290399312973022,
-0.03766639158129692,
-0.12427105754613876
],
[
0.34275496006011963,
0.04654977098107338,
0.029135489836335182
],
[
-0.7221931219100952,
-0.018723420798778534,
1.2601499557495117
],
[
0.9522064328193665,
0.07228302210569382,
1.033461093902588
],
[
-0.0931827500462532,
0.29922449588775635,
0.568507194519043
],
[
0.07624205946922302,
-0.0045106299221515656,
0.2728923261165619
],
[
0.15186361968517303,
-0.09554948657751083,
0.09218119084835052
],
[
-0.5085402131080627,
0.2273794263601303,
-0.2612532079219818
],
[
0.11153128743171692,
-0.5982863903045654,
0.012054010294377804
],
[
0.23663416504859924,
0.8524730801582336,
-0.25780028104782104
],
[
0.5092907547950745,
-0.04871543124318123,
-0.26522210240364075
],
[
0.899325430393219,
0.20017801225185394,
-0.5934292674064636
],
[
-0.044562648981809616,
0.6288273334503174,
-0.3370510935783386
],
[
-1.2878981828689575,
0.2929636240005493,
-0.20226384699344635
],
[
0.4887481927871704,
-0.005901580210775137,
0.3436015248298645
],
[
0.030557889491319656,
0.025316830724477768,
-0.2338000237941742
],
[
0.0011042499681934714,
-0.13401436805725098,
-0.4457477629184723
],
[
-0.5404762029647827,
-0.47403842210769653,
-0.8213551044464111
],
[
0.37239348888397217,
0.30209773778915405,
-0.16547903418540955
],
[
-0.0794995129108429,
-0.14204946160316467,
0.033716220408678055
]
]
| null | [
[
-55.834716796875,
5.189692974090576,
1.2488240003585815
],
[
5.189692974090576,
-54.221031188964844,
-0.4196470081806183
],
[
1.2488240003585815,
-0.4196470081806183,
-53.2983512878418
]
]
| true | null | null | -210.771423 | null | 0.612965 | 1.452547 | {"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 | 2024-08-16T14:14:14 | 12642896757572870402689675617675027491001991044070791416597345480822148880450477691802430674076935962128916350102095581172401218385923352799939162127554588 | PO_1264289675757287040268967 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter1_8_mp-1239196_elastic_B222_dist03_11_5"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 12428402584721754150204116334646917338004541793900540106873122314536584200973305828399866369242656218404441470495139763933742029282559236507394834901627439 | CO_1242840258472175415020411 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
7.350852966308594,
0,
0
],
[
0,
8.077859878540039,
0
],
[
0,
0,
8.077859878540039
]
]
| [
[
0.14247600734233856,
0.06362699717283249,
0.10885900259017944
],
[
0.10654299706220627,
0.01743599958717823,
4.112742900848389
],
[
0.09982100129127502,
4.0868000984191895,
0.0919639989733696
],
[
0.04689199849963188,
4.0912041664123535,
4.066280841827393
],
[
4.141912937164307,
0.03455200046300888,
0.06128299981355667
],
[
4.095840930938721,
0.048177000135183334,
4.064020156860352
],
[
4.056311130523682,
4.067135810852051,
0.041398998349905014
],
[
4.130638122558594,
4.059816837310791,
4.056352138519287
],
[
0.09388499706983566,
2.053818941116333,
2.1048290729522705
],
[
0.04958299919962883,
2.053312063217163,
6.084380149841309
],
[
0.05396899953484535,
6.05380392074585,
2.087928056716919
],
[
0.05889200046658516,
6.1110639572143555,
6.088613033294678
],
[
4.069474220275879,
2.120680093765259,
2.079425096511841
],
[
4.08250093460083,
2.03780198097229,
6.161799907684326
],
[
4.097598075866699,
6.1407928466796875,
2.057760000228882
],
[
4.107466220855713,
6.0969319343566895,
6.083195209503174
],
[
2.063530921936035,
0.024004999548196793,
2.081718921661377
],
[
1.9933069944381714,
0.08516599982976913,
6.081110000610352
],
[
2.0917611122131348,
4.0898637771606445,
2.044013023376465
],
[
2.108464002609253,
4.1127190589904785,
6.065083026885986
],
[
6.09459114074707,
0.027502000331878662,
2.0140531063079834
],
[
6.1171770095825195,
0.0817980021238327,
6.084348201751709
],
[
6.059120178222656,
4.114894866943359,
2.059921979904175
],
[
6.102105140686035,
4.080132961273193,
6.119124889373779
],
[
2.07832407951355,
2.096997022628784,
0.009448000229895115
],
[
2.098170042037964,
2.082174062728882,
4.059469223022461
],
[
2.102526903152466,
6.139957904815674,
0.08752600103616714
],
[
2.0741660594940186,
6.099088191986084,
4.060676097869873
],
[
6.141798973083496,
2.0339410305023193,
0.006269000004976988
],
[
6.058341979980469,
2.028233051300049,
4.129154205322266
],
[
6.100153923034668,
6.131302833557129,
0.017893999814987183
],
[
6.052061080932617,
6.061363220214844,
4.081602096557617
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10096840250844849152838398715857822736553727683781548790078498070595186230392413548538140429489441638878154122568173721075304285386323624283358159875251713 | 1 | VASP | DFT-PBE | null | [
[
3.216179132461548,
-0.36498215794563293,
-0.7562016248703003
],
[
2.8136179447174072,
-0.0933588370680809,
-0.7570764422416687
],
[
3.105381965637207,
0.08433005958795547,
-0.33168670535087585
],
[
3.405618667602539,
-0.48965373635292053,
0.11999622732400894
],
[
-0.45533642172813416,
0.129778653383255,
-0.11426054686307907
],
[
-0.2524770200252533,
-0.0014352600555866957,
0.12586350739002228
],
[
0.09056463092565536,
0.16522744297981262,
-0.044572241604328156
],
[
-0.3619203567504883,
0.08433140069246292,
0.21459758281707764
],
[
2.749763250350952,
0.29738810658454895,
-0.04181310907006264
],
[
4.098654747009277,
0.5747866034507751,
-0.06964942067861557
],
[
3.49029803276062,
0.520732045173645,
-0.17375190556049347
],
[
3.472095012664795,
-0.04868718981742859,
-0.043821051716804504
],
[
0.021967120468616486,
-0.3684159219264984,
-0.20665600895881653
],
[
-0.15454837679862976,
0.05309890955686569,
-0.24661307036876678
],
[
-0.16771681606769562,
-0.16153618693351746,
0.008501829579472542
],
[
-0.303216814994812,
0.13962820172309875,
0.0929093286395073
],
[
0.3155601918697357,
0.20014381408691406,
-0.013631570152938366
],
[
0.6748842597007751,
-0.21336394548416138,
0.11588788777589798
],
[
0.07798013091087341,
0.05180199071764946,
0.1279037892818451
],
[
-0.029636269435286522,
-0.02461577020585537,
0.06352301687002182
],
[
-3.2069356441497803,
0.12574122846126556,
0.8037987351417542
],
[
-3.458909273147583,
-0.5797668099403381,
0.653472900390625
],
[
-3.426082134246826,
-0.7814379930496216,
-0.1736454963684082
],
[
-3.2343034744262695,
0.016307640820741653,
0.2080395519733429
],
[
0.1131003201007843,
-0.14705601334571838,
0.16812224686145782
],
[
0.08407171070575714,
-0.011954350396990776,
0.1463097184896469
],
[
0.08398420363664627,
-0.10517355054616928,
-0.30996090173721313
],
[
0.2358243465423584,
-0.04111317917704582,
0.10277248919010162
],
[
-3.4766876697540283,
0.38135963678359985,
0.6943901181221008
],
[
-3.1638174057006836,
0.09511768817901611,
-0.6274992823600769
],
[
-3.1046881675720215,
-0.10038626939058304,
0.19749636948108673
],
[
-3.2532241344451904,
0.6131369471549988,
0.06727706640958786
]
]
| null | [
[
45.130924224853516,
0.25714001059532166,
-1.7995389699935913
],
[
0.25714001059532166,
43.52656173706055,
0.040856000036001205
],
[
-1.7995389699935913,
0.040856000036001205,
43.7883415222168
]
]
| true | null | null | -111.553558 | null | 1.831297 | 4.139348 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:40:39 | 10388292580466855158562642178328853180595028419175606166143399052336591921616108763995437150548096647090615683264259641178785696136306510007374202526511853 | PO_1038829258046685515856264 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T240_0_mp-134_elastic_1"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 8991967046406425656716915694838869191243355162470166037292860636256920740101961341403441763704836346947184449586223198473785140476388845658314414143149034 | CO_8991967046406425656716915 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
2.6000030040740967,
-4.5033369064331055,
0
],
[
2.6000030040740967,
4.5033369064331055,
0
],
[
0,
0,
16.920513153076172
]
]
| [
[
0.20436100661754608,
0.04926000162959099,
4.692070007324219
],
[
0.23721599578857422,
0.025666000321507454,
13.723401069641113
],
[
1.4630030393600464,
2.3527190685272217,
4.724018096923828
],
[
1.474303960800171,
2.3113350868225098,
13.71548080444336
],
[
1.4739389419555664,
-2.24481201171875,
4.699418067932129
],
[
1.5223699808120728,
-2.261178970336914,
13.81987190246582
],
[
2.731700897216797,
0.06213900074362755,
4.7451910972595215
],
[
2.7282330989837646,
0.045448001474142075,
13.808213233947754
],
[
1.620926022529602,
-0.7907130122184753,
7.00831413269043
],
[
1.5444610118865967,
-0.7818030118942261,
15.68327808380127
],
[
2.872270107269287,
1.4966930150985718,
7.044648170471191
],
[
2.801801919937134,
1.6014139652252197,
15.648758888244629
],
[
2.8842170238494873,
-3.0686800479888916,
7.018167018890381
],
[
2.966027021408081,
-3.091845989227295,
15.631073951721191
],
[
4.181620121002197,
-0.7815399765968323,
7.03059720993042
],
[
4.126519203186035,
-0.7043529748916626,
15.629007339477539
],
[
0.20517399907112122,
-0.04014800116419792,
0.7209630012512207
],
[
0.24053099751472473,
0.012360000051558018,
9.374590873718262
],
[
1.5251070261001587,
2.3575599193573,
0.7216830253601074
],
[
1.4805870056152344,
2.3172569274902344,
9.347647666931152
],
[
1.619143009185791,
-2.2947590351104736,
0.6850780248641968
],
[
1.4939279556274414,
-2.269160032272339,
9.344970703125
],
[
2.849653959274292,
0.09337999671697617,
0.6893939971923828
],
[
2.7792301177978516,
0.028020000085234642,
9.351740837097168
],
[
1.6041380167007446,
0.8875129818916321,
2.5576369762420654
],
[
1.6581000089645386,
0.865481972694397,
11.628449440002441
],
[
2.938585042953491,
3.0982909202575684,
2.6261088848114014
],
[
2.926347017288208,
3.1472249031066895,
11.674078941345215
],
[
2.854433059692383,
-1.3776049613952637,
2.5967628955841064
],
[
2.9088189601898193,
-1.417114019393921,
11.655966758728027
],
[
4.132483959197998,
0.8535249829292297,
2.619878053665161
],
[
4.200204849243164,
0.8677840232849121,
11.66559886932373
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12907469240079373967555879849051454280390632328283734767712390380322045920612293292109878636910554459543450235475479954345777837607133107451829881790244524 | 1 | VASP | DFT-PBE | null | [
[
-0.13564006984233856,
0.10484831780195236,
1.1394059658050537
],
[
-0.3606427013874054,
-0.22613611817359924,
-1.630383014678955
],
[
0.2177972048521042,
-0.3082318902015686,
0.8585516214370728
],
[
0.5551791191101074,
0.21075807511806488,
-1.6677439212799072
],
[
0.20894372463226318,
0.2874734699726105,
1.466553807258606
],
[
0.15262867510318756,
0.09163311868906021,
-2.4914464950561523
],
[
0.48698690533638,
0.004452200140804052,
0.8039230108261108
],
[
0.8936585783958435,
0.08980351686477661,
-2.4394280910491943
],
[
-0.41961780190467834,
0.03262452036142349,
0.20103749632835388
],
[
0.1469152271747589,
0.07177428901195526,
0.9083040356636047
],
[
0.016291620209813118,
-0.08510009199380875,
-0.025543170049786568
],
[
0.4863940179347992,
-0.5585635304450989,
1.1379022598266602
],
[
-0.10219482332468033,
0.2892911434173584,
0.10598882287740707
],
[
-1.0938618183135986,
0.8817964792251587,
1.3688591718673706
],
[
0.01713315024971962,
0.19564874470233917,
0.06478744000196457
],
[
-0.1867474764585495,
0.13765469193458557,
0.7078721523284912
],
[
0.8138771653175354,
0.750583827495575,
-0.7660296559333801
],
[
-0.2516915202140808,
0.1104884222149849,
-0.2278202474117279
],
[
0.3109610378742218,
-0.43692365288734436,
-1.1049970388412476
],
[
0.26079630851745605,
-0.2565869688987732,
-0.09164811670780182
],
[
-0.2991478741168976,
0.7355672717094421,
-0.7591582536697388
],
[
0.13353240489959717,
0.2654756009578705,
-0.05436443164944649
],
[
-0.395425945520401,
-0.28698858618736267,
-1.018721103668213
],
[
0.37074267864227295,
-0.02800893969833851,
-0.15542596578598022
],
[
-0.8939760327339172,
-0.3340715765953064,
2.5078036785125732
],
[
-0.47240617871284485,
-0.08596497774124146,
-0.9837921261787415
],
[
-0.6977158784866333,
-0.1620389074087143,
1.547221064567566
],
[
-0.15721619129180908,
-0.5645485520362854,
-1.2672145366668701
],
[
0.12801510095596313,
-0.24388094246387482,
2.082119941711426
],
[
-0.22338387370109558,
0.18445807695388794,
-1.0925623178482056
],
[
0.5467665791511536,
-0.6152570247650146,
1.894310712814331
],
[
-0.056939441710710526,
-0.2520422041416168,
-1.0184533596038818
]
]
| null | [
[
107.66751098632812,
-0.14424699544906616,
-0.2606259882450104
],
[
-0.14424699544906616,
110.80734252929688,
-0.7242730259895325
],
[
-0.2606259882450104,
-0.7242730259895325,
122.53083038330078
]
]
| true | null | null | -101.757164 | null | 1.207345 | 2.683259 | {"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 | 2024-08-16T14:54:14 | 6594936139580815685351950320890039405028117428539239054933796301661342331206666868692580490584673506692018573897809685229538545530800645967588633014370947 | PO_6594936139580815685351950 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T960_1_mp-1183144_elastic_12"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 11040618341068576501888555663292994654597567203138667617187188096240043469578205774914001323517283743222948809517844912989640726883860158861694322504608689 | CO_1104061834106857650188855 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al16 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 16 | [
[
5.861310005187988,
0,
0
],
[
0,
5.861310005187988,
0
],
[
0,
0,
5.861310005187988
]
]
| [
[
0.23858900368213654,
0.27733099460601807,
0.23253700137138367
],
[
0.2957969903945923,
0.3220289945602417,
3.1107990741729736
],
[
0.33988699316978455,
3.0307939052581787,
0.3317570090293884
],
[
0.40369299054145813,
3.1219120025634766,
3.1098010540008545
],
[
3.1370129585266113,
0.2780570089817047,
0.2875710129737854
],
[
3.1560399532318115,
0.3673909902572632,
3.2153520584106445
],
[
3.1038780212402344,
3.1495490074157715,
0.3934830129146576
],
[
3.141676902770996,
3.230600118637085,
3.1337389945983887
],
[
1.7533890008926392,
1.6468780040740967,
1.7502000331878662
],
[
1.8279889822006226,
1.812134027481079,
4.63226318359375
],
[
1.7798999547958374,
4.678274154663086,
1.7734090089797974
],
[
1.8617899417877197,
4.602971076965332,
4.623345851898193
],
[
4.573523998260498,
1.804893970489502,
1.795253038406372
],
[
4.620326042175293,
1.9503999948501587,
4.621516227722168
],
[
4.64431095123291,
4.586984157562256,
1.8683580160140991
],
[
4.633210182189941,
4.592861175537109,
4.653995990753174
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1082750934746069768357925036086948151527432934586699614165845668117657159662963001654047126346795867577978138627705216466795799182817713342591261533029319 | 1 | VASP | DFT-PBE | null | [
[
-0.3924567997455597,
-0.28974148631095886,
-0.3346838057041168
],
[
-0.8429111242294312,
-0.5203868746757507,
1.6828665733337402
],
[
-0.4417172074317932,
1.6865968704223633,
-0.2630026042461395
],
[
-0.7810854315757751,
0.7352235913276672,
0.6829126477241516
],
[
1.4413526058197021,
-0.28919529914855957,
-0.5985302925109863
],
[
1.178429126739502,
-1.1490471363067627,
0.4871205985546112
],
[
0.7477311491966248,
0.7912777662277222,
-0.6579137444496155
],
[
-0.03373562917113304,
-0.40787220001220703,
0.18634279072284698
],
[
0.001197190023958683,
-0.11754781752824783,
-0.47152483463287354
],
[
-0.843358039855957,
-0.8174164295196533,
0.5143396854400635
],
[
-0.9259862899780273,
0.7832068204879761,
-0.6726646423339844
],
[
-1.5945923328399658,
0.6851703524589539,
0.7321961522102356
],
[
0.8912956118583679,
-0.9536657333374023,
-0.5346155166625977
],
[
0.30110254883766174,
-1.4277862310409546,
0.3471826910972595
],
[
0.6487218141555786,
0.9847372770309448,
-1.3467644453048706
],
[
0.6459494829177856,
0.30651798844337463,
0.24669413268566132
]
]
| null | [
[
51.43833541870117,
-1.2367759943008423,
-1.2538340091705322
],
[
-1.2367759943008423,
51.60641098022461,
-0.9142630100250244
],
[
-1.2538340091705322,
-0.9142630100250244,
51.52033233642578
]
]
| true | null | null | -50.554424 | null | 1.318764 | 1.952778 | {"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 | 2024-08-16T14:18:14 | 3275879881875593352316693435634886782023256933279229382580072054752527018449661842369955974981894697580281031313882852644560676281549309763337616630189831 | PO_3275879881875593352316693 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T240_2_mp-998860_elastic_9"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 3280603152486682528663374530113452317819665152081838130091625853213526624159531174604219258826357155317707058351760825654219646868399043184624722464806211 | CO_3280603152486682528663374 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
7.350852966308594,
0,
0
],
[
0,
7.350852966308594,
0
],
[
0,
0,
7.350852966308594
]
]
| [
[
0.2045390009880066,
0.24017399549484253,
0.1930759996175766
],
[
0.14092600345611572,
0.15367600321769714,
4.0346999168396
],
[
0.1241070032119751,
4.127837181091309,
0.16946600377559662
],
[
0.1087850034236908,
4.115528106689453,
4.072630882263184
],
[
4.091399192810059,
0.15308800339698792,
0.14631399512290955
],
[
4.068009853363037,
0.14857199788093567,
4.085628032684326
],
[
4.109508037567139,
4.097845077514648,
0.06971199810504913
],
[
4.040846824645996,
4.092729091644287,
4.114914894104004
],
[
0.060109999030828476,
2.0767579078674316,
2.0427229404449463
],
[
0.19635500013828278,
2.0428900718688965,
5.999772071838379
],
[
0.15032799541950226,
6.009316921234131,
2.0976359844207764
],
[
0.24073100090026855,
5.9934539794921875,
5.964798927307129
],
[
4.0438032150268555,
2.1132359504699707,
2.0522499084472656
],
[
4.056094169616699,
2.104649066925049,
6.035676002502441
],
[
4.056478977203369,
6.067774772644043,
2.074398994445801
],
[
4.107411861419678,
6.0196309089660645,
5.968411922454834
],
[
2.049077033996582,
0.13375400006771088,
2.0514578819274902
],
[
2.0742290019989014,
0.14149600267410278,
5.98655891418457
],
[
2.092989921569824,
4.119802951812744,
2.048398017883301
],
[
2.0832889080047607,
4.053308010101318,
6.010746002197266
],
[
5.967400074005127,
0.15591399371623993,
2.092336893081665
],
[
5.992343902587891,
0.19923999905586243,
5.9179768562316895
],
[
6.07698392868042,
4.090889930725098,
2.1106131076812744
],
[
6.006539821624756,
4.0622172355651855,
5.954493045806885
],
[
2.0906519889831543,
2.1198201179504395,
0.077845998108387
],
[
2.0331931114196777,
2.051038980484009,
4.060399055480957
],
[
2.1049718856811523,
5.980286121368408,
0.17255899310112
],
[
2.1080479621887207,
6.092132091522217,
4.055484771728516
],
[
5.974122047424316,
2.087496042251587,
0.12707899510860443
],
[
6.026811122894287,
2.1169838905334473,
4.053606986999512
],
[
5.985376834869385,
6.000287055969238,
0.19192899763584137
],
[
5.961513042449951,
5.983366012573242,
4.107129096984863
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12569225648687864266334207490032325202438798324935281595387722700472321542858028358928575002807734117009900436008511743057466045416135577734877824502139503 | 1 | VASP | DFT-PBE | null | [
[
3.3054709434509277,
2.8432486057281494,
3.733471632003784
],
[
3.7677342891693115,
3.9241039752960205,
-0.5932362675666809
],
[
4.226843357086182,
-1.314599633216858,
3.4928245544433594
],
[
3.6391942501068115,
-0.763373076915741,
-0.528264582157135
],
[
-0.8958286046981812,
4.303828239440918,
3.8156347274780273
],
[
-0.3381751477718353,
3.269742965698242,
-0.8229438066482544
],
[
-0.6860364079475403,
-0.39800432324409485,
3.342801332473755
],
[
-0.47820034623146057,
-0.6111326813697815,
-0.892227292060852
],
[
3.4505059719085693,
0.6295811533927917,
0.6783154010772705
],
[
3.2981226444244385,
1.516200065612793,
-4.143994331359863
],
[
3.9410579204559326,
-3.7954652309417725,
0.47626566886901855
],
[
2.8846755027770996,
-3.8804681301116943,
-3.480905771255493
],
[
-0.38697487115859985,
0.4603317379951477,
0.5799585580825806
],
[
-0.3789576292037964,
0.1546991914510727,
-3.266394853591919
],
[
-0.521869957447052,
-3.2293472290039062,
0.7022916078567505
],
[
-1.0012130737304688,
-4.0711283683776855,
-3.727750778198242
],
[
0.7610069513320923,
3.2336997985839844,
0.526931643486023
],
[
1.1823086738586426,
4.204329013824463,
-3.433626651763916
],
[
0.38572725653648376,
-0.8019205927848816,
0.7071220278739929
],
[
0.2502979636192322,
0.0009847000474110246,
-2.876582145690918
],
[
-3.880483627319336,
3.9544243812561035,
0.5916910767555237
],
[
-3.6896562576293945,
3.614201307296753,
-2.9014360904693604
],
[
-3.72699236869812,
-0.502758264541626,
0.27250936627388
],
[
-3.5295708179473877,
-0.5240721702575684,
-3.534450054168701
],
[
0.5226837396621704,
0.15565964579582214,
3.5771312713623047
],
[
0.6621260046958923,
0.7308493852615356,
-0.6317693591117859
],
[
0.6834989190101624,
-3.704991579055786,
3.4925975799560547
],
[
0.3005383610725403,
-3.3795783519744873,
-0.6236201524734497
],
[
-3.7505571842193604,
0.8624222278594971,
3.6691884994506836
],
[
-2.776822805404663,
0.38601210713386536,
-0.23074765503406525
],
[
-3.5817253589630127,
-3.614461660385132,
3.0984339714050293
],
[
-3.6387972831726074,
-3.653111219406128,
-1.0692753791809082
]
]
| null | [
[
131.83285522460938,
0.6223000288009644,
0.29858100414276123
],
[
0.6223000288009644,
131.4774932861328,
-0.11094900220632553
],
[
0.29858100414276123,
-0.11094900220632553,
132.5190887451172
]
]
| true | null | null | -92.632217 | null | 4.187875 | 5.95786 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:23:48 | 5149494348018673207378979697555299927088030108562706919006494568168781269651272100502751649769810378809694846255278907347722905994561304304273010222809010 | PO_5149494348018673207378979 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T240_0_mp-134_elastic_10"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 3814755539081164652931724277225552213055545328470923049717095039275541005033668696065771656528280731209136333756348578080094266751893474510241394889652172 | CO_3814755539081164652931724 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al33 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 33 | [
[
8.077859878540039,
0,
0
],
[
0,
8.077859878540039,
0
],
[
0,
0,
8.077859878540039
]
]
| [
[
2.0508201122283936,
2.0167930126190186,
0.15940499305725098
],
[
0.46205800771713257,
2.0317890644073486,
2.0928189754486084
],
[
2.296103000640869,
0.2339639961719513,
1.8469239473342896
],
[
4.263385772705078,
0.11029399931430817,
0.08174999803304672
],
[
5.675735950469971,
2.5287749767303467,
8.04835033416748
],
[
4.420401096343994,
2.1899731159210205,
2.508009910583496
],
[
6.310680866241455,
0.22888700664043427,
2.021864891052246
],
[
0.199863001704216,
3.8312320709228516,
0.11638700217008591
],
[
2.0775349140167236,
6.385625839233398,
8.020801544189453
],
[
0.5394030213356018,
6.064773082733154,
2.1965720653533936
],
[
2.3846540451049805,
4.184491157531738,
2.2257320880889893
],
[
3.449618101119995,
3.949683904647827,
7.709033966064453
],
[
5.060291767120361,
5.724463939666748,
0.212910994887352
],
[
4.1803507804870605,
6.176212787628174,
2.4069690704345703
],
[
6.298188209533691,
3.9191579818725586,
1.8063989877700806
],
[
0.016096999868750572,
0.1240919977426529,
3.9839980602264404
],
[
2.1889870166778564,
2.199759006500244,
4.202820777893066
],
[
0.3066929876804352,
2.1568028926849365,
5.853975772857666
],
[
2.052561044692993,
0.15546299517154694,
5.88441801071167
],
[
4.317159175872803,
0.07525099813938141,
4.148869037628174
],
[
6.125748157501221,
2.0722920894622803,
4.450560092926025
],
[
3.7917380332946777,
1.8535209894180298,
6.06006383895874
],
[
6.058581829071045,
0.015289000235497952,
6.168291091918945
],
[
0.05894000083208084,
3.9046640396118164,
3.8550539016723633
],
[
2.0597898960113525,
6.4780988693237305,
3.96232008934021
],
[
0.11568500101566315,
6.384881973266602,
5.814083099365234
],
[
1.7849119901657104,
4.346531867980957,
5.879946231842041
],
[
4.052910804748535,
4.043871879577637,
4.584695816040039
],
[
6.316196918487549,
5.846487998962402,
3.959244966506958
],
[
4.110454082489014,
6.231305122375488,
5.965390205383301
],
[
6.543575763702393,
4.109803199768066,
6.315556049346924
],
[
7.800722122192383,
0.8333680033683777,
8.011374473571777
],
[
7.172887802124023,
6.471548080444336,
0.09143500030040741
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9073848112643532616649716836245743438115219512936270819800621138034195721787970959612818333653803893673259652415883806047713150678601797407699193678642347 | 1 | VASP | DFT-PBE | null | [
[
0.6319804787635803,
-0.4110398590564728,
-1.0641069412231445
],
[
-1.0761419534683228,
0.2788741886615753,
0.9057930111885071
],
[
0.24094261229038239,
-0.8804506659507751,
1.2991044521331787
],
[
-0.25097933411598206,
0.42466580867767334,
0.20714540779590607
],
[
-0.4715333878993988,
-1.7448394298553467,
-0.5483373403549194
],
[
-0.7750269770622253,
-0.028867540881037712,
-0.9716448187828064
],
[
-0.21213844418525696,
-0.2811581790447235,
0.23966115713119507
],
[
0.5212458372116089,
0.6201301217079163,
0.018726060166954994
],
[
-0.20302371680736542,
-0.2641758322715759,
-0.20554876327514648
],
[
-1.4490667581558228,
-0.03476772829890251,
-1.149985671043396
],
[
0.13603079319000244,
-0.43655189871788025,
-0.19658705592155457
],
[
0.43630197644233704,
0.5169971585273743,
0.23659047484397888
],
[
-1.4206948280334473,
-1.0303912162780762,
-0.42935237288475037
],
[
-0.1452433168888092,
0.08293280005455017,
0.6421626806259155
],
[
0.31829726696014404,
1.3339167833328247,
2.0124926567077637
],
[
-0.05724988877773285,
0.30875954031944275,
-0.22135089337825775
],
[
-0.08869946748018265,
-0.25726318359375,
-1.7781953811645508
],
[
-0.7463319897651672,
-0.21508565545082092,
0.8072834014892578
],
[
-0.4061182141304016,
-0.7986183166503906,
0.9142374396324158
],
[
-0.27192172408103943,
-0.12348415702581406,
-0.6313603520393372
],
[
0.13787342607975006,
0.3831232786178589,
-0.2319982349872589
],
[
1.6356935501098633,
0.7391316294670105,
1.2024962902069092
],
[
0.2843227684497833,
0.07315804064273834,
-0.15880563855171204
],
[
-0.04358673840761185,
0.5572559237480164,
0.010574599727988243
],
[
1.4410959482192993,
-0.5454668402671814,
1.0691375732421875
],
[
-0.08533947169780731,
-0.5342785716056824,
0.3189742863178253
],
[
-0.3247685730457306,
0.44245293736457825,
-0.12447605282068253
],
[
0.8656805753707886,
0.2761506140232086,
-0.7418208718299866
],
[
-0.3542328476905823,
0.3642393946647644,
0.09947176277637482
],
[
-0.3272131085395813,
-0.009536240249872208,
-0.05332396179437637
],
[
-0.5549919605255127,
1.2223658561706543,
-1.2298859357833862
],
[
0.3599013388156891,
-0.12340503931045532,
-0.3195004165172577
],
[
2.2549493312835693,
0.0951923280954361,
0.07244090735912323
]
]
| null | [
[
35.076446533203125,
5.357758045196533,
3.6920740604400635
],
[
5.357758045196533,
28.512210845947266,
-1.3923239707946777
],
[
3.6920740604400635,
-1.3923239707946777,
34.939632415771484
]
]
| true | null | null | -116.243736 | null | 1.092702 | 2.435318 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:39:21 | 5030212658843672032548340587165922345523278501770499630968059362392395857787026494919780348474428702210363921960539655856343937989190076285787319328873468 | PO_5030212658843672032548340 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T960_0_mp-134_interstitials_FCC2_db110_18"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 9225452769556136943748105638264337291975468417760113545386487162153995152019431273985667473769192242382184054208387638674931952956783032935350792838946669 | CO_9225452769556136943748105 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al64 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 64 | [
[
7.175087928771973,
0,
0
],
[
0,
7.175087928771973,
0
],
[
0,
0,
22.530500411987305
]
]
| [
[
0.2374970018863678,
1.9911390542984009,
3.347990036010742
],
[
0.09305299818515778,
1.9812580347061157,
15.523599624633789
],
[
0.25167199969291687,
5.789920806884766,
3.2820699214935303
],
[
0.16186299920082092,
5.752470016479492,
15.464835166931152
],
[
3.8925390243530273,
1.98027503490448,
3.2218589782714844
],
[
3.9359920024871826,
1.9804439544677734,
15.463725090026855
],
[
3.908176898956299,
5.853156089782715,
3.15236496925354
],
[
3.9331929683685303,
5.820356845855713,
15.403539657592773
],
[
1.9910659790039062,
0.23640500009059906,
3.3477001190185547
],
[
1.9807209968566895,
0.09225700050592422,
15.523533821105957
],
[
1.9801579713821411,
3.8946890830993652,
3.2214760780334473
],
[
1.980059027671814,
3.9356300830841064,
15.463513374328613
],
[
5.789434909820557,
0.24887800216674805,
3.281001091003418
],
[
5.7524847984313965,
0.16237300634384155,
15.464612007141113
],
[
5.853024959564209,
3.9081308841705322,
3.1536009311676025
],
[
5.820501804351807,
3.9336979389190674,
15.403829574584961
],
[
2.025831937789917,
2.0264220237731934,
2.3603410720825195
],
[
1.9700850248336792,
1.9700369834899902,
13.639305114746094
],
[
2.031791925430298,
5.681128025054932,
2.2249701023101807
],
[
1.9739229679107666,
5.877627849578857,
13.592158317565918
],
[
5.680214881896973,
2.031553030014038,
2.2311930656433105
],
[
5.877954959869385,
1.9732530117034912,
13.59199333190918
],
[
5.702714920043945,
5.699988842010498,
2.107227087020874
],
[
5.880648136138916,
5.881918907165527,
13.56397819519043
],
[
0.03034299984574318,
0.031300999224185944,
5.043392181396484
],
[
0.03178500011563301,
0.031943999230861664,
17.36893653869629
],
[
0.034752000123262405,
3.948357105255127,
4.995419979095459
],
[
0.034786999225616455,
3.9404919147491455,
17.343957901000977
],
[
3.9482738971710205,
0.0348999984562397,
4.995151996612549
],
[
3.9403750896453857,
0.0348300002515316,
17.34398651123047
],
[
3.949770927429199,
3.94950008392334,
4.933434009552002
],
[
3.9431490898132324,
3.943103075027466,
17.299623489379883
],
[
1.979822039604187,
0.09005899727344513,
9.228397369384766
],
[
1.9919559955596924,
0.23436099290847778,
21.410436630249023
],
[
1.9783819913864136,
3.936659097671509,
9.289579391479492
],
[
1.9817049503326416,
3.8974709510803223,
21.541837692260742
],
[
5.752167224884033,
0.16095300018787384,
9.288487434387207
],
[
5.789420127868652,
0.24948200583457947,
21.480382919311523
],
[
5.82296895980835,
3.9339370727539062,
9.348786354064941
],
[
5.851573944091797,
3.9066550731658936,
21.609619140625
],
[
0.08940699696540833,
1.980033040046692,
9.228144645690918
],
[
0.2365490049123764,
1.991642951965332,
21.41143226623535
],
[
0.1603730022907257,
5.752161026000977,
9.28843879699707
],
[
0.25301700830459595,
5.788915157318115,
21.479312896728516
],
[
3.936702013015747,
1.9785890579223633,
9.288993835449219
],
[
3.894202947616577,
1.9815319776535034,
21.541828155517578
],
[
3.9340810775756836,
5.822975158691406,
9.349027633666992
],
[
3.906069040298462,
5.851926803588867,
21.61054229736328
],
[
0.03166100010275841,
0.032175999134778976,
7.389859199523926
],
[
0.031348999589681625,
0.03115300089120865,
19.714458465576172
],
[
0.03413800150156021,
3.9407079219818115,
7.4134368896484375
],
[
0.03457700088620186,
3.947783946990967,
19.762475967407227
],
[
3.9407379627227783,
0.03382899984717369,
7.4132771492004395
],
[
3.9470438957214355,
0.0347680002450943,
19.763042449951172
],
[
3.943819999694824,
3.9443039894104004,
7.456512928009033
],
[
3.9491798877716064,
3.9491419792175293,
19.824115753173828
],
[
1.9703400135040283,
1.971086025238037,
11.12280559539795
],
[
2.0248219966888428,
2.0250730514526367,
22.403419494628906
],
[
1.9726059436798096,
5.878982067108154,
11.166332244873047
],
[
2.0297300815582275,
5.684298992156982,
0.019788000732660294
],
[
5.879268169403076,
1.9714540243148804,
11.166650772094727
],
[
5.682505130767822,
2.0299270153045654,
0.008546999655663967
],
[
5.882250785827637,
5.883357048034668,
11.191081047058105
],
[
5.702826023101807,
5.700255870819092,
0.12407799810171127
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3067152465417957810985231712303408940219115408040094994299507244223433222241671540631635226373303973949850589842462693016859805294990689524970069600095693 | 1 | VASP | DFT-PBE | null | [
[
0.22906717658042908,
0.5586932897567749,
5.9326701164245605
],
[
2.3298327922821045,
0.45426055788993835,
1.3534400463104248
],
[
0.6119412183761597,
-2.16387939453125,
3.6199393272399902
],
[
2.1727309226989746,
-2.197894334793091,
-0.060798369348049164
],
[
-0.2598549723625183,
0.31819337606430054,
5.311104774475098
],
[
-0.42116767168045044,
0.4309985339641571,
-0.019998429343104362
],
[
-0.5078933238983154,
-1.7420105934143066,
2.944181442260742
],
[
-0.4236206114292145,
-2.3274500370025635,
-1.4115359783172607
],
[
0.5723075866699219,
0.23747439682483673,
5.915247917175293
],
[
0.4579603672027588,
2.3376293182373047,
1.3557685613632202
],
[
0.32572904229164124,
-0.25370943546295166,
5.297162055969238
],
[
0.4327225089073181,
-0.4173640310764313,
-0.018386829644441605
],
[
-2.1488752365112305,
0.6165364980697632,
3.6244728565216064
],
[
-2.198742628097534,
2.172529935836792,
-0.05335593968629837
],
[
-1.7343239784240723,
-0.4983557164669037,
2.970968008041382
],
[
-2.331247568130493,
-0.43069368600845337,
-1.4164847135543823
],
[
0.2567311227321625,
0.2600271999835968,
-10.9425687789917
],
[
-0.0444362498819828,
-0.04614986106753349,
-0.042818449437618256
],
[
0.5212985873222351,
0.010241369716823101,
-8.389172554016113
],
[
0.0630389079451561,
-0.7300449013710022,
-0.5407869815826416
],
[
0.009659499861299992,
0.5225291848182678,
-8.675910949707031
],
[
-0.7284768223762512,
0.06640195101499557,
-0.5330976247787476
],
[
-0.1626320779323578,
-0.15544408559799194,
-3.578366756439209
],
[
-0.6581263542175293,
-0.6620097756385803,
-0.6581000685691833
],
[
0.9054408073425293,
0.9089894890785217,
3.4174180030822754
],
[
0.6697616577148438,
0.670120120048523,
0.37056323885917664
],
[
0.9442832469940186,
0.18283581733703613,
2.580096960067749
],
[
0.7143881916999817,
-0.0886879712343216,
0.42247870564460754
],
[
0.18268029391765594,
0.9386842846870422,
2.5745842456817627
],
[
-0.08824638277292252,
0.7119766473770142,
0.42376282811164856
],
[
0.27251604199409485,
0.2758428752422333,
1.254224181175232
],
[
0.034150149673223495,
0.03554907068610191,
0.04579173028469086
],
[
0.4555777907371521,
2.3461203575134277,
-1.3057833909988403
],
[
0.5754373669624329,
0.227386936545372,
-5.877131462097168
],
[
0.44596341252326965,
-0.42756959795951843,
0.04619840905070305
],
[
0.3414686620235443,
-0.2128961831331253,
-5.226703643798828
],
[
-2.207296848297119,
2.193021774291992,
0.09606067836284637
],
[
-2.1429758071899414,
0.6298052668571472,
-3.650996446609497
],
[
-2.381758451461792,
-0.44056910276412964,
1.4733643531799316
],
[
-1.721615195274353,
-0.5291439294815063,
-2.996039390563965
],
[
2.3526055812835693,
0.4576426148414612,
-1.3054887056350708
],
[
0.2250644862651825,
0.5666483640670776,
-5.9180498123168945
],
[
2.199636220932007,
-2.2026875019073486,
0.09935203194618225
],
[
0.6407408714294434,
-2.159172534942627,
-3.627004623413086
],
[
-0.4294137954711914,
0.4463040828704834,
0.04895789176225662
],
[
-0.23520149290561676,
0.3292848765850067,
-5.2714433670043945
],
[
-0.44307440519332886,
-2.3779900074005127,
1.4697169065475464
],
[
-0.5586021542549133,
-1.7399479150772095,
-2.9486019611358643
],
[
0.682841420173645,
0.6799971461296082,
-0.4481855630874634
],
[
0.8885473608970642,
0.894234836101532,
-3.332854747772217
],
[
0.7322500944137573,
-0.0912889689207077,
-0.4773534834384918
],
[
0.9237715005874634,
0.18519222736358643,
-2.51072359085083
],
[
-0.0920494869351387,
0.7304342985153198,
-0.4765019714832306
],
[
0.19251179695129395,
0.9214049577713013,
-2.5164542198181152
],
[
0.03276751935482025,
0.03341060131788254,
-0.050960808992385864
],
[
0.2717721164226532,
0.272940456867218,
-1.2251043319702148
],
[
-0.051166631281375885,
-0.052636321634054184,
-0.01804542914032936
],
[
0.24062658846378326,
0.24680471420288086,
10.831963539123535
],
[
0.06197519972920418,
-0.7173284888267517,
0.4986959397792816
],
[
0.49958717823028564,
0.03456160053610802,
8.274372100830078
],
[
-0.7180700302124023,
0.06538371741771698,
0.4940114915370941
],
[
0.03252159059047699,
0.49964866042137146,
8.601275444030762
],
[
-0.6580982208251953,
-0.6614434123039246,
0.6582501530647278
],
[
-0.15476571023464203,
-0.14319874346256256,
3.518461227416992
]
]
| null | [
[
254.2842254638672,
-0.6761410236358643,
-0.01769299991428852
],
[
-0.6761410236358643,
254.13780212402344,
-0.003126000054180622
],
[
-0.01769299991428852,
-0.003126000054180622,
255.0799102783203
]
]
| true | null | null | -157.858002 | null | 3.25143 | 10.948668 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:09:51 | 9311903897928791345345862796445465019276279628533482935496407574184908626852415951639027214807910901029860075744849221450916045693135600777148316866481400 | PO_9311903897928791345345862 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter0_T240_8_mp-1239196_elastic_6"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 8911085584109794027978797233684425460181468725877547526925925925137722064912155687031124810741901558423105682966461361121992122126628263298994948228852427 | CO_8911085584109794027978797 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
2.6000030040740967,
-6.4333391189575195,
0
],
[
2.6000030040740967,
6.4333391189575195,
0
],
[
0,
0,
18.593969345092773
]
]
| [
[
0.09281300008296967,
0.12245199829339981,
4.644126892089844
],
[
0.20581500232219696,
-0.042073000222444534,
13.969108581542969
],
[
1.3683350086212158,
2.616868019104004,
4.764712810516357
],
[
1.4530470371246338,
2.560650110244751,
14.059991836547852
],
[
1.4981939792633057,
-2.442723035812378,
4.647167205810547
],
[
1.5450769662857056,
-2.3635001182556152,
14.004952430725098
],
[
2.871880054473877,
0.06985300034284592,
4.737884998321533
],
[
2.7491540908813477,
-0.0036520001012831926,
14.002389907836914
],
[
1.4840140342712402,
-0.767175018787384,
7.007628917694092
],
[
1.4905610084533691,
-0.9550340175628662,
16.354162216186523
],
[
2.885159969329834,
1.7018320560455322,
7.069790840148926
],
[
2.972872018814087,
1.7871530055999756,
16.325305938720703
],
[
2.9828760623931885,
-3.303596019744873,
6.948163032531738
],
[
2.9490439891815186,
-3.2581028938293457,
16.328216552734375
],
[
4.342198848724365,
-0.8476439714431763,
6.990693092346191
],
[
4.233951091766357,
-0.6596480011940002,
16.365903854370117
],
[
0.087677001953125,
0.04819900169968605,
18.440486907958984
],
[
0.13640299439430237,
-0.09362699836492538,
9.449627876281738
],
[
1.3994560241699219,
2.50014591217041,
0.05862399935722351
],
[
1.6083879470825195,
2.393026113510132,
9.46261978149414
],
[
1.3892459869384766,
-2.4298288822174072,
0.0784820020198822
],
[
1.4634250402450562,
-2.3710289001464844,
9.342273712158203
],
[
2.8360819816589355,
0.018417999148368835,
0.07264000177383423
],
[
2.824892997741699,
0.1259160041809082,
9.306241989135742
],
[
1.3812190294265747,
0.9853879809379578,
2.3197150230407715
],
[
1.5806809663772583,
0.9739649891853333,
11.567440032958984
],
[
2.9476630687713623,
3.3635149002075195,
2.4009339809417725
],
[
2.957465887069702,
3.398508071899414,
11.65147590637207
],
[
2.9253859519958496,
-1.6001299619674683,
2.3829739093780518
],
[
2.8761179447174072,
-1.6278419494628906,
11.7282133102417
],
[
4.2700629234313965,
0.8792880177497864,
2.3892650604248047
],
[
4.297941207885742,
0.9572299718856812,
11.667292594909668
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5233332918759541661404147217705556662108292430913791470955730563157584103242640769955242860361330441361518874954125679302235887033246585299217807788810302 | 1 | VASP | DFT-PBE | null | [
[
1.574276328086853,
-0.16862836480140686,
0.3044562041759491
],
[
-0.5648790597915649,
0.2838408052921295,
-0.11654689908027649
],
[
0.8956076502799988,
-0.08699294924736023,
-1.1975983381271362
],
[
0.37380900979042053,
0.052923280745744705,
-0.6322962045669556
],
[
0.040872108191251755,
-0.014488480053842068,
0.5383095145225525
],
[
-0.08081299811601639,
-1.053906798362732,
0.11851575970649719
],
[
-1.3210828304290771,
0.08619789779186249,
-0.16290831565856934
],
[
0.8187607526779175,
0.5787590742111206,
0.013422209769487381
],
[
1.9536550045013428,
-0.19174246490001678,
-0.053963929414749146
],
[
0.8823148608207703,
0.11778108030557632,
-0.07852921634912491
],
[
0.3333891034126282,
0.5211137533187866,
-0.22370676696300507
],
[
-0.030324239283800125,
0.40682756900787354,
0.06710416823625565
],
[
-0.9045899510383606,
0.18102483451366425,
1.3620654344558716
],
[
-0.43258965015411377,
-0.06316480040550232,
0.2254563868045807
],
[
-2.236088752746582,
-0.2111157327890396,
0.10234470665454865
],
[
-1.5403958559036255,
-0.5543432235717773,
-1.1147133111953735
],
[
1.3927539587020874,
0.5097612142562866,
1.213357925415039
],
[
0.35313305258750916,
0.06605164706707001,
-0.10797913372516632
],
[
0.3165670335292816,
0.3984135389328003,
0.21530194580554962
],
[
-0.5287987589836121,
1.3414604663848877,
-0.829647958278656
],
[
0.2799743413925171,
-0.38741350173950195,
-0.2516014873981476
],
[
0.5770249366760254,
-0.6724558472633362,
-0.3995107412338257
],
[
-0.9776524305343628,
0.06956367939710617,
0.11191640794277191
],
[
0.05462183058261871,
-0.7089866995811462,
-0.07180792093276978
],
[
2.440713882446289,
0.018865590915083885,
0.14855271577835083
],
[
0.6034742593765259,
-0.291200190782547,
0.9803881645202637
],
[
-0.6726451516151428,
-0.062099240720272064,
-0.048433490097522736
],
[
-0.4774256944656372,
0.21575364470481873,
0.37785714864730835
],
[
0.12351930886507034,
-0.41537389159202576,
-0.008690140210092068
],
[
0.3814711570739746,
-0.24789218604564667,
-0.3112791180610657
],
[
-2.609607696533203,
0.17712609469890594,
-0.44330307841300964
],
[
-1.019011378288269,
0.10435143113136292,
0.27343878149986267
]
]
| null | [
[
14.020063400268555,
-0.7856709957122803,
-0.897816002368927
],
[
-0.7856709957122803,
-10.309067726135254,
-0.06794299930334091
],
[
-0.897816002368927,
-0.06794299930334091,
2.4002530574798584
]
]
| true | null | null | -110.878876 | null | 1.128094 | 2.652912 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:38:30 | 6775722326541253473293999542938677418797020502057278495503777377441179148822895170069348504457930523967052314389531617034660838255991671945830665510348436 | PO_6775722326541253473293999 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T960_1_mp-1183144_elastic_10"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 6225774085763361204087765042480505006967539611310945080803747719942983303675835314112538508485601194527676284216642033016694945856627981410096274033281723 | CO_6225774085763361204087765 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al33 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 33 | [
[
8.077859878540039,
0,
0
],
[
0,
8.077859878540039,
0
],
[
0,
0,
8.077859878540039
]
]
| [
[
2.440062999725342,
2.4038519859313965,
8.006816864013672
],
[
7.9922380447387695,
2.4618499279022217,
2.4024460315704346
],
[
2.417968988418579,
7.993105888366699,
2.3923449516296387
],
[
4.096614837646484,
0.03945399820804596,
0.02798599936068058
],
[
6.167457103729248,
2.0262091159820557,
0.05995500087738037
],
[
4.137495994567871,
2.0796051025390625,
2.089751958847046
],
[
6.144796848297119,
0.07994399964809418,
2.0226590633392334
],
[
0.059859998524188995,
4.084174156188965,
0.0689530000090599
],
[
2.0448811054229736,
6.16879415512085,
0.03823599964380264
],
[
0.07816900312900543,
6.153069019317627,
2.0263490676879883
],
[
2.093377113342285,
4.1293511390686035,
2.0794899463653564
],
[
4.09200382232666,
4.108887195587158,
0.04968700185418129
],
[
5.756133079528809,
5.77438497543335,
0.18536999821662903
],
[
4.084808826446533,
6.080210208892822,
2.139317035675049
],
[
6.089043140411377,
4.105281829833984,
2.1265509128570557
],
[
0.051541998982429504,
0.052007000893354416,
4.072619915008545
],
[
2.1108899116516113,
2.093126058578491,
4.118803977966309
],
[
0.030433999374508858,
2.0357089042663574,
6.144118785858154
],
[
2.007699966430664,
0.047171998769044876,
6.159656047821045
],
[
4.081960201263428,
0.06393299996852875,
4.085890769958496
],
[
6.048415184020996,
2.112795114517212,
4.071288108825684
],
[
4.085727214813232,
2.1061840057373047,
6.03203010559082
],
[
5.7332258224487305,
0.21081599593162537,
5.7436628341674805
],
[
0.02094300091266632,
4.117856979370117,
4.078764915466309
],
[
2.1251161098480225,
6.060272216796875,
4.05979585647583
],
[
0.18504300713539124,
5.7500529289245605,
5.762700080871582
],
[
2.1194260120391846,
4.070559978485107,
6.064673900604248
],
[
4.0904011726379395,
4.102906227111816,
4.083303928375244
],
[
6.077291011810303,
6.074379920959473,
4.050614833831787
],
[
4.04600715637207,
6.086205959320068,
6.11378288269043
],
[
6.075003147125244,
4.082283020019531,
6.086223125457764
],
[
0.7541540265083313,
0.8041589856147766,
0.790988028049469
],
[
7.393008232116699,
7.399333953857422,
7.347115993499756
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10770156374294111546292326973285907487725334596420907113123542731567273297271975675876453000126718682741137003401760894264203029365254113188972488705103390 | 1 | VASP | DFT-PBE | null | [
[
-1.076514482498169,
-1.1586040258407593,
0.26780757308006287
],
[
0.4425468146800995,
-1.3253941535949707,
-1.0102500915527344
],
[
-1.1267695426940918,
0.4221988618373871,
-1.1211265325546265
],
[
0.03589627891778946,
0.08647899329662323,
0.060960330069065094
],
[
0.0019410500535741448,
-0.014715270139276981,
-0.08773422241210938
],
[
-0.04273772984743118,
0.07200279086828232,
-0.10830453038215637
],
[
0.15930107235908508,
-0.1783694624900818,
-0.06587999314069748
],
[
0.0033615499269217253,
0.04577605053782463,
-0.13131335377693176
],
[
-0.18942351639270782,
0.009317589923739433,
0.07223772257566452
],
[
-0.11790905147790909,
0.18794740736484528,
-0.13892823457717896
],
[
0.011139780282974243,
-0.045335300266742706,
-0.02898900955915451
],
[
-0.09068389236927032,
-0.17931029200553894,
0.04126168042421341
],
[
1.2732734680175781,
1.2194297313690186,
-0.19579370319843292
],
[
0.16252325475215912,
-0.19915062189102173,
-0.09043650329113007
],
[
-0.3787877857685089,
0.09763409942388535,
-0.047119781374931335
],
[
-0.015528439544141293,
0.029351500794291496,
0.023717939853668213
],
[
-0.2423311173915863,
-0.04278720170259476,
-0.0828886479139328
],
[
0.049997299909591675,
-0.07823821902275085,
0.038803040981292725
],
[
-0.08653698116540909,
0.041928041726350784,
0.00676083005964756
],
[
-0.21128590404987335,
-0.12196864187717438,
-0.15642359852790833
],
[
0.03336305171251297,
0.22018420696258545,
0.0003089499950874597
],
[
-0.09551685303449631,
0.30605095624923706,
0.1042565330862999
],
[
1.4176372289657593,
-0.5423091053962708,
1.314691185951233
],
[
0.11706121265888214,
-0.13880637288093567,
0.022156909108161926
],
[
-0.017447900027036667,
-0.10474947839975357,
0.2567455470561981
],
[
-0.11339972913265228,
1.122940182685852,
1.121370792388916
],
[
0.040028419345617294,
0.06613857299089432,
-0.12241411954164505
],
[
-0.013154320418834686,
-0.062256261706352234,
0.00806535966694355
],
[
0.07989618927240372,
0.27157196402549744,
0.08467713743448257
],
[
0.0008252299739979208,
0.10318771004676819,
-0.15766994655132294
],
[
0.06201079860329628,
-0.1342419683933258,
0.08021681755781174
],
[
-0.8644160032272339,
-0.9179686307907104,
-0.9160242676734924
],
[
0.791575014591217,
0.942038893699646,
0.9572426676750183
]
]
| null | [
[
23.66484832763672,
1.6739280223846436,
2.7801380157470703
],
[
1.6739280223846436,
24.16761016845703,
2.8443660736083984
],
[
2.7801380157470703,
2.8443660736083984,
23.824636459350586
]
]
| true | null | null | -118.463142 | null | 0.55298 | 2.008036 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:36:04 | 10661289714594631920245480817110765007918051190082541587163842617364535469110921879144549496922014348966289509476236605269041611364764921378982078608372081 | PO_1066128971459463192024548 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T240_0_mp-134_interstitials_FCC2_5"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 1059911353495728207531227150984922166243926040098318623577347493720062240764206054847087394989479081012748747049379787534540773702959892210385096251474040 | CO_1059911353495728207531227 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
7.350852966308594,
0,
0
],
[
0,
7.350852966308594,
2.2052559852600098
],
[
0,
0,
7.350852966308594
]
]
| [
[
0.23156000673770905,
0.4825200140476227,
0.4006730020046234
],
[
0.2659260034561157,
0.49172601103782654,
4.167974948883057
],
[
0.2908700108528137,
4.0018839836120605,
7.622500896453857
],
[
0.25783199071884155,
3.97176194190979,
4.038510799407959
],
[
4.06813383102417,
0.4720810055732727,
0.3223020136356354
],
[
4.089110851287842,
0.5870400071144104,
4.1829400062561035
],
[
4.057857036590576,
3.989474058151245,
7.552553176879883
],
[
4.060863018035889,
4.0441131591796875,
4.069314956665039
],
[
0.26580899953842163,
2.182429075241089,
2.112865924835205
],
[
0.2982740104198456,
2.150784969329834,
5.8876118659973145
],
[
0.2570529878139496,
5.643763065338135,
1.9852670431137085
],
[
0.31229400634765625,
5.64739990234375,
5.733609199523926
],
[
4.051982879638672,
2.1462440490722656,
2.0887629985809326
],
[
4.0487961769104,
2.1387360095977783,
5.915584087371826
],
[
4.128022193908691,
5.557109832763672,
1.9825890064239502
],
[
4.067540168762207,
5.689853191375732,
5.829553127288818
],
[
2.0683069229125977,
0.5671280026435852,
2.09802508354187
],
[
2.06830096244812,
0.3414669930934906,
6.250186920166016
],
[
2.1016879081726074,
4.02215576171875,
2.085905075073242
],
[
2.092556953430176,
3.9861159324645996,
5.924214839935303
],
[
5.937240123748779,
0.5302559733390808,
2.213383913040161
],
[
5.870901107788086,
0.44238999485969543,
6.050051212310791
],
[
5.9350690841674805,
3.9683680534362793,
2.0790200233459473
],
[
5.864245891571045,
3.992582082748413,
5.858386039733887
],
[
2.097727060317993,
2.1921091079711914,
7.600329875946045
],
[
2.1238889694213867,
2.1271181106567383,
4.094491004943848
],
[
2.129228115081787,
5.812963008880615,
7.326429843902588
],
[
2.123922109603882,
5.582581996917725,
4.013875961303711
],
[
5.8601250648498535,
2.1986429691314697,
7.641035079956055
],
[
5.943000793457031,
2.177495002746582,
4.085391044616699
],
[
5.923488140106201,
5.761631965637207,
7.4122209548950195
],
[
5.97307014465332,
5.668677806854248,
3.929795980453491
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2521169005606513838779793950384541773938737320772306290765019853364666321518026916954331168928219502208236138264641509074099228228436724588161033394444423 | 1 | VASP | DFT-PBE | null | [
[
0.14274215698242188,
-0.3432435095310211,
1.337708592414856
],
[
1.0433681011199951,
-0.8649552464485168,
0.007016090210527182
],
[
0.5894517302513123,
-0.8578434586524963,
-0.04871448874473572
],
[
1.3989994525909424,
-1.3881556987762451,
-1.1158009767532349
],
[
-0.498860627412796,
-0.8305866122245789,
2.0051212310791016
],
[
-0.8341977000236511,
-1.2274941205978394,
-0.8106556534767151
],
[
-0.8524609804153442,
-0.793373167514801,
0.9878107309341431
],
[
-0.4036930203437805,
-1.6489919424057007,
-1.225453495979309
],
[
1.1681268215179443,
1.3435752391815186,
1.0933589935302734
],
[
0.5322176218032837,
0.9600124955177307,
-0.02280065044760704
],
[
1.171630859375,
0.943813681602478,
-0.024035770446062088
],
[
0.14555080235004425,
0.7946597933769226,
-1.0702884197235107
],
[
-0.699683427810669,
1.2785228490829468,
1.2478930950164795
],
[
-0.9736165404319763,
1.4045233726501465,
-0.4950674772262573
],
[
-0.9694181084632874,
1.1808334589004517,
0.3351334035396576
],
[
-0.38223814964294434,
0.8569809198379517,
-1.9264189004898071
],
[
1.0502251386642456,
-0.9825496673583984,
1.4452054500579834
],
[
0.6672499179840088,
0.24390651285648346,
-0.9098058938980103
],
[
0.9749132394790649,
-0.8207930326461792,
0.05087307095527649
],
[
1.0709648132324219,
-1.614719271659851,
-1.7379014492034912
],
[
-1.4698957204818726,
-0.41945675015449524,
1.2806166410446167
],
[
-0.30129021406173706,
0.31138357520103455,
-0.2559562921524048
],
[
-1.330382227897644,
-0.9210347533226013,
0.5104491114616394
],
[
-0.23422332108020782,
-1.2732654809951782,
-0.9533652067184448
],
[
0.8845117688179016,
1.450229525566101,
1.5358340740203857
],
[
0.6108702421188354,
0.8092271089553833,
-0.2982269823551178
],
[
0.5030097365379333,
-0.4204199016094208,
0.6959457397460938
],
[
0.6936147212982178,
1.0172595977783203,
-1.2091326713562012
],
[
-0.32066434621810913,
0.9849581122398376,
0.771332323551178
],
[
-1.4674854278564453,
0.9896485805511475,
-0.5669202208518982
],
[
-0.46433889865875244,
-0.4875001907348633,
0.40200671553611755
],
[
-1.4450238943099976,
0.32481521368026733,
-1.035786747932434
]
]
| null | [
[
119.6279525756836,
-3.1784329414367676,
-0.2835240066051483
],
[
-3.1784329414367676,
160.82708740234375,
31.987987518310547
],
[
-0.2835240066051483,
31.987987518310547,
124.241943359375
]
]
| true | null | null | -94.32235 | null | 1.614703 | 2.602803 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:45:35 | 1792840766017249887601034270127474977927955525501684061159254932788272383381793603962876095087591613784665934376200639541679270939812091694391023935638145 | PO_1792840766017249887601034 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T960_0_mp-134_elastic_0",
"Al_iter_all_Al_iter0_T960_0_mp-134_elastic_6"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 7582222372236555216125955960038092773360766023551116662502824130669320132976643458480357627316342399527786916837145132404419544766963421077447208310827546 | CO_7582222372236555216125955 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al16 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 16 | [
[
5.861310005187988,
0,
0
],
[
0,
5.861310005187988,
0
],
[
0,
0,
6.440999984741211
]
]
| [
[
0.16243299841880798,
0.06658799946308136,
0.031394001096487045
],
[
0.17145000398159027,
0.12621000409126282,
3.2472589015960693
],
[
0.10699500143527985,
3.2241480350494385,
0.058580998331308365
],
[
0.06574700027704239,
3.232131004333496,
3.2239670753479004
],
[
3.2207651138305664,
0.12889200448989868,
0.088578000664711
],
[
3.2404611110687256,
0.08270599693059921,
3.2517130374908447
],
[
3.2917120456695557,
3.284933090209961,
0.09212999790906906
],
[
3.264091968536377,
3.211066961288452,
3.268070936203003
],
[
1.7041029930114746,
1.7151540517807007,
1.6803189516067505
],
[
1.6722520589828491,
1.6898670196533203,
4.90592622756958
],
[
1.7050180435180664,
4.868603229522705,
1.6906390190124512
],
[
1.656690001487732,
4.818172931671143,
4.846487045288086
],
[
4.8368401527404785,
1.6620609760284424,
1.637030005455017
],
[
4.8297200202941895,
1.6599080562591553,
4.8629469871521
],
[
4.815392971038818,
4.836655139923096,
1.661877989768982
],
[
4.769216060638428,
4.902344226837158,
4.852040767669678
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1755109662911448319705253494187463189928027899424129744210750841112358879016611245288900193412948297844091775279034120795668778439556932337699711943264996 | 1 | VASP | DFT-PBE | null | [
[
2.0119924545288086,
2.4311602115631104,
0.24973013997077942
],
[
1.7800766229629517,
2.3013617992401123,
0.14013680815696716
],
[
1.4415972232818604,
0.12225592881441116,
-0.2667218744754791
],
[
1.6647580862045288,
-0.06994494795799255,
0.4675315320491791
],
[
-0.24119716882705688,
1.459437370300293,
-0.4035258889198303
],
[
-0.292835533618927,
2.0011565685272217,
0.11687541007995605
],
[
-0.730857789516449,
-0.6118201613426208,
-0.29062125086784363
],
[
-0.5483759045600891,
-0.30458852648735046,
0.0784631222486496
],
[
0.3893359899520874,
0.47559329867362976,
-0.16971440613269806
],
[
0.6494385600090027,
0.6423355937004089,
-0.09297838062047958
],
[
0.10491138696670532,
-2.2044296264648438,
-0.25769126415252686
],
[
0.7535847425460815,
-1.8324065208435059,
0.15903210639953613
],
[
-1.5508917570114136,
0.1108781173825264,
-0.05959881842136383
],
[
-1.5288416147232056,
0.48340821266174316,
0.2327350676059723
],
[
-2.0444459915161133,
-2.144834280014038,
-0.05815960094332695
],
[
-1.8582251071929932,
-2.859490394592285,
0.15456350147724152
]
]
| null | [
[
35.77967071533203,
2.2663888931274414,
0.2618739902973175
],
[
2.2663888931274414,
34.660011291503906,
0.03443799912929535
],
[
0.2618739902973175,
0.03443799912929535,
41.10947036743164
]
]
| true | null | null | -53.11375 | null | 1.861686 | 3.413733 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:19:33 | 7456692629908710169535174448872927248626388658706574232299098116220416976087653203025138992032273488171811987175900799225856538406949136947858440820771762 | PO_7456692629908710169535174 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T240_2_mp-998860_elastic_14"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 11328623680794485654489897338540178217419949589753433154978660101241294163579041901818403702233055669288185788793557090512407845187861160997034544283064269 | CO_1132862368079448565448989 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al33 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 33 | [
[
8.077859878540039,
0,
0
],
[
0,
8.077859878540039,
0
],
[
0,
0,
8.077859878540039
]
]
| [
[
0.06628900021314621,
0.1914210021495819,
8.076148986816406
],
[
1.9654150009155273,
2.159956932067871,
7.558097839355469
],
[
7.5785040855407715,
2.0994949340820312,
2.1179680824279785
],
[
2.475739002227783,
7.682624816894531,
2.00435209274292
],
[
4.167328834533691,
7.774274826049805,
7.90897798538208
],
[
5.8517680168151855,
2.0625250339508057,
7.941335201263428
],
[
4.352807998657227,
2.093019962310791,
2.2598800659179688
],
[
6.003841876983643,
0.015444000251591206,
1.8568919897079468
],
[
0.07452400028705597,
4.123438835144043,
0.12190999835729599
],
[
1.8810440301895142,
6.033409118652344,
8.071747779846191
],
[
0.050126999616622925,
6.555916786193848,
2.1568620204925537
],
[
2.140415906906128,
4.455812931060791,
1.9986950159072876
],
[
3.9257659912109375,
4.0252461433410645,
0.037703000009059906
],
[
6.007637977600098,
5.655540943145752,
7.985808849334717
],
[
4.646320819854736,
5.932270050048828,
1.99502694606781
],
[
6.378827095031738,
4.293838024139404,
2.3252410888671875
],
[
8.014202117919922,
0.26263201236724854,
4.165565013885498
],
[
2.077275037765503,
2.0919089317321777,
4.557727813720703
],
[
7.830949783325195,
2.2691829204559326,
6.005456924438477
],
[
2.2454819679260254,
7.867092132568359,
6.041415214538574
],
[
4.268803119659424,
7.8899359703063965,
4.288023948669434
],
[
6.1020002365112305,
2.2289791107177734,
4.287850856781006
],
[
4.140440940856934,
1.8198050260543823,
5.935612201690674
],
[
6.059549808502197,
8.040964126586914,
6.231753826141357
],
[
0.2362540066242218,
3.99782395362854,
3.8823299407958984
],
[
1.903880000114441,
6.240910053253174,
4.248263835906982
],
[
7.9683637619018555,
6.328979015350342,
6.365015983581543
],
[
1.8420219421386719,
4.404200077056885,
6.092866897583008
],
[
4.187720775604248,
4.215141773223877,
4.234722137451172
],
[
6.385354042053223,
6.282896995544434,
4.223629951477051
],
[
4.1886138916015625,
5.932738780975342,
6.112452983856201
],
[
6.006443977355957,
4.070079803466797,
5.957942962646484
],
[
1.900154948234558,
1.9597599506378174,
2.026444911956787
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6924195694173459772934621398288435029185881562853960821527006463416534931938231099834739285254147001974826642502766761294484616866131465966719457122784846 | 1 | VASP | DFT-PBE | null | [
[
0.17750489711761475,
0.5514367818832397,
0.36415597796440125
],
[
0.15774762630462646,
-0.4117644429206848,
-0.2843264937400818
],
[
-0.6795212626457214,
-0.46078693866729736,
-0.716434121131897
],
[
0.6065291166305542,
-0.751156210899353,
0.2543049454689026
],
[
-0.6074060797691345,
0.5893526077270508,
1.111088752746582
],
[
0.3202733099460602,
0.1696227341890335,
0.78741455078125
],
[
0.6124251484870911,
0.26551857590675354,
-0.09783095866441727
],
[
0.051639631390571594,
0.25600582361221313,
0.16348505020141602
],
[
-0.36922958493232727,
-0.5354111194610596,
0.16815951466560364
],
[
0.6408461928367615,
0.8807899951934814,
0.1882777065038681
],
[
0.22745394706726074,
-0.8270167708396912,
-0.3875790536403656
],
[
0.39547479152679443,
0.6537233591079712,
0.7558618783950806
],
[
-0.07797229290008545,
-0.5283600687980652,
-0.11687055975198746
],
[
0.5956535339355469,
0.8528837561607361,
0.448828786611557
],
[
-2.1823067665100098,
0.4865027070045471,
0.7451649904251099
],
[
-0.18716822564601898,
-0.41194695234298706,
-0.5430663824081421
],
[
0.6593281030654907,
0.28723597526550293,
0.03338894993066788
],
[
-0.2728947401046753,
0.06879165768623352,
-0.10067073255777359
],
[
1.275927186012268,
-0.43507084250450134,
1.1832600831985474
],
[
-0.6815657019615173,
1.0433311462402344,
0.931246280670166
],
[
-0.29224881529808044,
0.15048730373382568,
-1.49845290184021
],
[
-0.6745567321777344,
-0.9252335429191589,
-1.4720649719238281
],
[
-0.09218998998403549,
0.6661703586578369,
0.9067028760910034
],
[
0.6732456088066101,
0.44588741660118103,
-0.1623002141714096
],
[
0.5119895339012146,
0.5421209931373596,
0.73386549949646
],
[
0.049309831112623215,
-0.637288510799408,
-1.2772527933120728
],
[
0.5546473264694214,
-0.7791160941123962,
-0.7555050849914551
],
[
0.30268150568008423,
-0.7932695150375366,
-0.3364078998565674
],
[
-1.0404642820358276,
-0.39983516931533813,
-1.291370153427124
],
[
-0.30627012252807617,
-0.7324987053871155,
-0.3267335593700409
],
[
-0.6764190196990967,
0.10556016117334366,
-0.03932160139083862
],
[
0.6915857791900635,
0.42239323258399963,
0.8357831835746765
],
[
-0.36404308676719666,
0.19098873436450958,
-0.20479550957679749
]
]
| null | [
[
31.681055068969727,
-5.751388072967529,
4.29624080657959
],
[
-5.751388072967529,
28.05304718017578,
4.97981595993042
],
[
4.29624080657959,
4.97981595993042,
30.51744842529297
]
]
| true | null | null | -117.153763 | null | 1.038781 | 2.356781 | {"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 | 2024-08-16T14:58:58 | 5090553380347213743827125376764488117103989253978506845697804804996509273780812509750708128307135597555408849465327303545751727638075799152575780785704163 | PO_5090553380347213743827125 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T960_0_mp-134_interstitials_FCC2_crowdion_10"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 10642208894387767016858282331408649435069738171963863455060923093406967444457895242189984659493317465291119549554559198112408493165029893882189082324294543 | CO_1064220889438776701685828 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al64 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 64 | [
[
7.175087928771973,
0,
0
],
[
0,
7.175087928771973,
0
],
[
0,
0,
22.530500411987305
]
]
| [
[
0.26959899067878723,
1.9973200559616089,
3.4078729152679443
],
[
0.12522399425506592,
1.9860169887542725,
15.560905456542969
],
[
0.30409398674964905,
5.780213832855225,
3.3085949420928955
],
[
0.2027139961719513,
5.711185932159424,
15.480827331542969
],
[
3.8578779697418213,
1.9772299528121948,
3.281235933303833
],
[
3.9309051036834717,
1.9858239889144897,
15.481417655944824
],
[
3.83941388130188,
5.861753940582275,
3.190498113632202
],
[
3.9285709857940674,
5.788313865661621,
15.401806831359863
],
[
1.9980570077896118,
0.2616260051727295,
3.412580966949463
],
[
1.9857319593429565,
0.12273799628019333,
15.561643600463867
],
[
1.979362964630127,
3.866323947906494,
3.283574104309082
],
[
1.9859869480133057,
3.930459976196289,
15.481917381286621
],
[
5.780839920043945,
0.2965719997882843,
3.3025810718536377
],
[
5.710934162139893,
0.20275799930095673,
15.480839729309082
],
[
5.864673137664795,
3.8476099967956543,
3.190790891647339
],
[
5.7881999015808105,
3.9302899837493896,
15.40206527709961
],
[
2.0624399185180664,
2.060225009918213,
2.3158841133117676
],
[
1.9705289602279663,
1.969061017036438,
13.657525062561035
],
[
2.0760159492492676,
5.63768196105957,
2.171441078186035
],
[
1.975898027420044,
5.864712238311768,
13.599961280822754
],
[
5.636818885803223,
2.0807690620422363,
2.2073869705200195
],
[
5.865657806396484,
1.975620985031128,
13.60009765625
],
[
5.642279148101807,
5.641984939575195,
2.2100329399108887
],
[
5.869524002075195,
5.871228218078613,
13.567838668823242
],
[
0.03634500131011009,
0.04073899984359741,
5.075769901275635
],
[
0.04238399863243103,
0.042711999267339706,
17.391027450561523
],
[
0.049157001078128815,
3.952738046646118,
5.020464897155762
],
[
0.04630599915981293,
3.9401590824127197,
17.362695693969727
],
[
3.953516960144043,
0.04918599873781204,
5.020439147949219
],
[
3.9392359256744385,
0.04598800092935562,
17.363075256347656
],
[
3.9527699947357178,
3.951914072036743,
4.9384870529174805
],
[
3.9447379112243652,
3.9448320865631104,
17.307905197143555
],
[
1.984745979309082,
0.12388099730014801,
9.204573631286621
],
[
1.9973499774932861,
0.2592650055885315,
21.34372329711914
],
[
1.9839279651641846,
3.9323930740356445,
9.283364295959473
],
[
1.9798099994659424,
3.8695731163024902,
21.475542068481445
],
[
5.712571144104004,
0.20298199355602264,
9.283055305480957
],
[
5.782543182373047,
0.29962798953056335,
21.454742431640625
],
[
5.793760776519775,
3.9293129444122314,
9.360258102416992
],
[
5.864090919494629,
3.8437719345092773,
21.56507682800293
],
[
0.12226500362157822,
1.9849679470062256,
9.20376205444336
],
[
0.2664340138435364,
1.9958610534667969,
21.347124099731445
],
[
0.2025579959154129,
5.712460041046143,
9.28312873840332
],
[
0.307561993598938,
5.779868125915527,
21.451082229614258
],
[
3.9322268962860107,
1.9840819835662842,
9.28239631652832
],
[
3.861030101776123,
1.978579044342041,
21.478744506835938
],
[
3.9293949604034424,
5.793245792388916,
9.360114097595215
],
[
3.8368849754333496,
5.864843845367432,
21.56623077392578
],
[
0.0383789986371994,
0.03962500020861626,
7.365251064300537
],
[
0.03699599951505661,
0.03694099932909012,
19.678604125976562
],
[
0.041985999792814255,
3.9400060176849365,
7.3897809982299805
],
[
0.04741799831390381,
3.953835964202881,
19.732467651367188
],
[
3.940258026123047,
0.04152499884366989,
7.389668941497803
],
[
3.9525110721588135,
0.04795200005173683,
19.73235511779785
],
[
3.9448719024658203,
3.9459900856018066,
7.442392826080322
],
[
3.953097105026245,
3.951996088027954,
19.813283920288086
],
[
1.969264030456543,
1.9695160388946533,
11.113423347473145
],
[
2.061800956726074,
2.0608808994293213,
22.427703857421875
],
[
1.972622036933899,
5.869327068328857,
11.169690132141113
],
[
2.078083038330078,
5.638486862182617,
0.058357998728752136
],
[
5.870179176330566,
1.9714189767837524,
11.170245170593262
],
[
5.637854099273682,
2.08105206489563,
0.024522999301552773
],
[
5.872826099395752,
5.872680187225342,
11.199749946594238
],
[
5.641989231109619,
5.641348838806152,
22.53034782409668
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10926711619861949335049628575157328561525047435003467189517285966754358290901036246798918622501313081512654904522061950198088049797650100170922660883487183 | 1 | VASP | DFT-PBE | null | [
[
-0.5002142190933228,
0.31941765546798706,
4.349610805511475
],
[
1.8516637086868286,
0.4918294847011566,
1.0075161457061768
],
[
-0.2663174569606781,
-1.6930214166641235,
2.6603384017944336
],
[
1.0518507957458496,
-1.0741894245147705,
-0.10557276755571365
],
[
0.9280840158462524,
0.18201172351837158,
5.511149883270264
],
[
-0.556947648525238,
0.5662660598754883,
-0.05215705931186676
],
[
0.41879549622535706,
-1.2711803913116455,
3.8131179809570312
],
[
-0.46510589122772217,
-1.8801742792129517,
-1.1674585342407227
],
[
0.3324839770793915,
-0.4946277439594269,
4.212254047393799
],
[
0.49264276027679443,
1.8744467496871948,
1.006519079208374
],
[
0.2255171835422516,
0.927071213722229,
5.324763298034668
],
[
0.564836859703064,
-0.5537868142127991,
-0.05531229078769684
],
[
-1.6569199562072754,
-0.28819507360458374,
2.777097225189209
],
[
-1.0701048374176025,
1.0581070184707642,
-0.0932399332523346
],
[
-1.1964185237884521,
0.5423126220703125,
3.9599967002868652
],
[
-1.8782167434692383,
-0.4857882559299469,
-1.167589545249939
],
[
-0.976378858089447,
-0.8769135475158691,
-10.539299011230469
],
[
-0.039273541420698166,
-0.03969226032495499,
-0.2224787473678589
],
[
-0.9452812075614929,
0.6858243346214294,
-5.81157112121582
],
[
0.08239305019378662,
-0.5272854566574097,
-0.307428777217865
],
[
0.663865864276886,
-0.9799311757087708,
-7.421316623687744
],
[
-0.5271193981170654,
0.08569494634866714,
-0.30062922835350037
],
[
0.6871156692504883,
0.7104602456092834,
-7.2885942459106445
],
[
-0.48747119307518005,
-0.49123990535736084,
-0.1770392805337906
],
[
0.6968676447868347,
0.7158769965171814,
2.362950325012207
],
[
0.5073171854019165,
0.5065569281578064,
-0.6712785363197327
],
[
0.8987416625022888,
0.30973950028419495,
2.302058458328247
],
[
0.5400378704071045,
-0.11101069301366806,
-0.21704010665416718
],
[
0.3407213091850281,
0.8874016404151917,
2.273961305618286
],
[
-0.10711973905563354,
0.5373588800430298,
-0.22366462647914886
],
[
0.36693671345710754,
0.35254397988319397,
1.3671892881393433
],
[
0.022167889401316643,
0.021647470071911812,
-0.022144200280308723
],
[
0.49296972155570984,
1.8720417022705078,
-1.0327872037887573
],
[
0.33893656730651855,
-0.5086519718170166,
-4.244996547698975
],
[
0.5818855166435242,
-0.5617346167564392,
0.03384089842438698
],
[
0.21503934264183044,
0.9931113123893738,
-5.379900932312012
],
[
-1.0816824436187744,
1.041809320449829,
0.07436758279800415
],
[
-1.6677714586257935,
-0.24670322239398956,
-2.8348188400268555
],
[
-1.9256213903427124,
-0.4678652286529541,
1.1563769578933716
],
[
-1.1733964681625366,
0.4649333953857422,
-4.018646717071533
],
[
1.887680172920227,
0.4964246451854706,
-1.0294348001480103
],
[
-0.5191240310668945,
0.3466392755508423,
-4.387472152709961
],
[
1.0563468933105469,
-1.069594383239746,
0.06980685889720917
],
[
-0.233734592795372,
-1.6901438236236572,
-2.716834545135498
],
[
-0.5594419240951538,
0.5843793153762817,
0.037334561347961426
],
[
1.0058571100234985,
0.16623014211654663,
-5.548407077789307
],
[
-0.4703845679759979,
-1.9163556098937988,
1.1588244438171387
],
[
0.3603598177433014,
-1.2501840591430664,
-3.880223512649536
],
[
0.5032930970191956,
0.4923870861530304,
0.7044663429260254
],
[
0.6757034063339233,
0.6873267889022827,
-2.303395986557007
],
[
0.5354331135749817,
-0.10190826654434204,
0.28570878505706787
],
[
0.8936535120010376,
0.3232073485851288,
-2.260035276412964
],
[
-0.10510911792516708,
0.5325223803520203,
0.2866840362548828
],
[
0.35439199209213257,
0.8905622363090515,
-2.238285779953003
],
[
0.025760479271411896,
0.023852959275245667,
0.11506442725658417
],
[
0.36069029569625854,
0.3573204576969147,
-1.3390685319900513
],
[
-0.03952518105506897,
-0.03794240951538086,
0.19220775365829468
],
[
-1.0158982276916504,
-0.9111539721488953,
10.60008430480957
],
[
0.08779548108577728,
-0.5232922434806824,
0.28073081374168396
],
[
-0.9425628185272217,
0.7048229575157166,
5.878958702087402
],
[
-0.5255961418151855,
0.09039545059204102,
0.27524691820144653
],
[
0.6997762322425842,
-0.9939011931419373,
7.467480659484863
],
[
-0.4853248596191406,
-0.48551997542381287,
0.14479538798332214
],
[
0.6704695820808411,
0.689477264881134,
7.367562294006348
]
]
| null | [
[
240.5897216796875,
0.38293299078941345,
-0.06711199879646301
],
[
0.38293299078941345,
240.5098876953125,
-0.1014690026640892
],
[
-0.06711199879646301,
-0.1014690026640892,
251.91969299316406
]
]
| true | null | null | -163.482315 | null | 2.901953 | 10.687565 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:39:12 | 11416385903407956048062588058735890963449832824916200085737064555302029195898954833579057861363967968621931094234167761111761370485791451807636250085811364 | PO_1141638590340795604806258 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter0_T960_8_mp-1239196_elastic_17"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 3321975556586099283259155289842864297129350692692568347631931974315262226087978547427086250121545292344209089272539199291632538300049024220128179300082783 | CO_3321975556586099283259155 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al64 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 64 | [
[
7.884712219238281,
0,
0
],
[
0,
10.250125885009766,
0
],
[
0,
0,
24.758792877197266
]
]
| [
[
6.323885917663574,
5.444477081298828,
3.2210450172424316
],
[
4.877371788024902,
9.853824615478516,
15.940823554992676
],
[
7.646933078765869,
4.473811149597168,
0.2737849950790405
],
[
7.707100868225098,
0.7962549924850464,
19.156768798828125
],
[
7.791411876678467,
6.00114107131958,
7.791566848754883
],
[
7.499142169952393,
1.149899959564209,
16.17655372619629
],
[
3.2935309410095215,
5.404173851013184,
0.9321339726448059
],
[
4.469062805175781,
8.145662307739258,
9.019726753234863
],
[
1.361374020576477,
5.4869232177734375,
5.6362152099609375
],
[
3.6540908813476562,
3.8556671142578125,
17.75212860107422
],
[
0.6469539999961853,
2.677241086959839,
22.590070724487305
],
[
4.713369846343994,
4.769423961639404,
11.722124099731445
],
[
6.094551086425781,
9.76228141784668,
10.298271179199219
],
[
6.27370023727417,
3.6239519119262695,
16.36380386352539
],
[
3.407259941101074,
3.4936020374298096,
8.872783660888672
],
[
4.408476829528809,
6.368505954742432,
16.894954681396484
],
[
5.103190898895264,
3.7480509281158447,
24.61147689819336
],
[
1.8503049612045288,
5.885191917419434,
16.964996337890625
],
[
5.443511009216309,
4.364574909210205,
22.011110305786133
],
[
7.16027307510376,
6.712889194488525,
15.614107131958008
],
[
4.5025811195373535,
3.6037800312042236,
2.6797430515289307
],
[
5.163681983947754,
7.416642189025879,
13.306811332702637
],
[
1.5623639822006226,
3.920898914337158,
2.7270820140838623
],
[
6.571537017822266,
3.0680270195007324,
8.266812324523926
],
[
4.663011074066162,
4.146564960479736,
6.390986919403076
],
[
7.283991813659668,
5.543615818023682,
13.031566619873047
],
[
7.201927185058594,
3.7816920280456543,
5.466296195983887
],
[
1.44451105594635,
2.8027329444885254,
16.669599533081055
],
[
3.4584240913391113,
5.882587909698486,
4.0890631675720215
],
[
5.284420967102051,
1.7690080404281616,
18.315589904785156
],
[
5.245920181274414,
5.362496852874756,
8.564337730407715
],
[
4.258997917175293,
4.135904788970947,
14.103696823120117
],
[
2.4559218883514404,
3.0500380992889404,
5.702469825744629
],
[
7.662836074829102,
8.19243335723877,
20.66913414001465
],
[
0.509115993976593,
2.9712350368499756,
14.043607711791992
],
[
7.144842147827148,
3.56899094581604,
19.998048782348633
],
[
6.715810775756836,
9.665129661560059,
14.172527313232422
],
[
5.251266002655029,
5.320491790771484,
19.229188919067383
],
[
4.184755802154541,
1.4114420413970947,
7.000078201293945
],
[
3.702471971511841,
2.491067886352539,
22.543474197387695
],
[
0.5815100073814392,
5.2111430168151855,
10.370987892150879
],
[
2.6505091190338135,
4.709564208984375,
22.717355728149414
],
[
3.3262600898742676,
7.463700771331787,
11.367108345031738
],
[
5.156096935272217,
7.048940181732178,
21.682661056518555
],
[
2.8132729530334473,
9.99618911743164,
10.009138107299805
],
[
0.06412400305271149,
8.393899917602539,
17.406347274780273
],
[
7.062747001647949,
2.973602056503296,
11.165372848510742
],
[
5.239107131958008,
8.20139217376709,
18.672016143798828
],
[
1.2297790050506592,
1.9377859830856323,
8.786770820617676
],
[
0.08244600147008896,
5.993227958679199,
18.78481674194336
],
[
1.8991039991378784,
6.60811185836792,
13.732637405395508
],
[
2.126072883605957,
8.816307067871094,
15.53468132019043
],
[
2.6115269660949707,
6.075588226318359,
8.464064598083496
],
[
2.820936918258667,
0.9768409729003906,
14.6798095703125
],
[
1.4387710094451904,
9.52627182006836,
13.082990646362305
],
[
2.216794967651367,
3.182642936706543,
24.68577766418457
],
[
1.783987045288086,
1.7383910417556763,
11.888676643371582
],
[
1.8148399591445923,
0.2916780114173889,
17.73714828491211
],
[
4.474463939666748,
9.80007266998291,
12.317227363586426
],
[
0.15936100482940674,
5.321763038635254,
22.003286361694336
],
[
4.293021202087402,
1.7363100051879883,
10.715877532958984
],
[
2.6950020790100098,
5.4618000984191895,
19.631717681884766
],
[
7.60333776473999,
7.900417804718018,
11.866270065307617
],
[
2.0585250854492188,
2.9967470169067383,
20.44004249572754
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5722208711746694240400798272213648921254419953943529018960252538322461230648820030031769829969136446051367384559204452637284874830755666641620341821249295 | 1 | VASP | DFT-PBE | null | [
[
0.34932613372802734,
-0.365583211183548,
0.17467540502548218
],
[
-0.47781088948249817,
-0.13397562503814697,
0.7820228338241577
],
[
0.4017508625984192,
-0.18087396025657654,
0.03910306096076965
],
[
-0.567956805229187,
-0.00456908019259572,
0.6391065716743469
],
[
-0.161637544631958,
-0.3913363516330719,
0.07734450697898865
],
[
-0.8934544920921326,
-0.7560136914253235,
-0.08445744216442108
],
[
-0.24052134156227112,
0.11273398250341415,
0.1252199113368988
],
[
-0.11654794961214066,
-0.6227312684059143,
-0.40240785479545593
],
[
0.07988707721233368,
0.28082600235939026,
0.04511898010969162
],
[
-0.049238551408052444,
-0.7450980544090271,
-0.4131728410720825
],
[
-0.4103493392467499,
-0.10635481774806976,
0.33809196949005127
],
[
0.23297877609729767,
0.24153433740139008,
-1.2034947872161865
],
[
0.5315861701965332,
0.25007951259613037,
-0.16673970222473145
],
[
-0.05498863011598587,
0.5448979735374451,
-0.193745955824852
],
[
0.021131020039319992,
0.03186754137277603,
0.062253739684820175
],
[
0.3986038863658905,
0.18398861587047577,
-0.7698315382003784
],
[
-0.16201846301555634,
-0.07386519014835358,
0.22900959849357605
],
[
-0.15458044409751892,
-0.02843569964170456,
-0.9290817975997925
],
[
0.17296625673770905,
0.14936238527297974,
-0.42574208974838257
],
[
-0.31760910153388977,
-0.4902806580066681,
-0.3889489471912384
],
[
-0.3895551562309265,
-0.03233695030212402,
-0.01414220966398716
],
[
0.31071558594703674,
-0.5659138560295105,
0.675152063369751
],
[
-0.0005518000107258558,
0.26057490706443787,
0.05580854043364525
],
[
0.10853160172700882,
-0.3915256857872009,
-0.12047906965017319
],
[
0.22446812689304352,
0.21407487988471985,
-0.6246221661567688
],
[
-0.19818994402885437,
-0.7672446966171265,
0.1093907579779625
],
[
0.23348526656627655,
0.1833486109972,
0.09165745973587036
],
[
0.4958009719848633,
0.8304731845855713,
0.005491630174219608
],
[
0.20979619026184082,
-0.47867682576179504,
-0.21537405252456665
],
[
0.15231701731681824,
-0.2066422551870346,
-0.30820220708847046
],
[
0.4208024740219116,
1.1840155124664307,
0.8611539006233215
],
[
-0.15362517535686493,
-0.08288531005382538,
1.238065481185913
],
[
-0.7387617230415344,
-0.3158537745475769,
-0.3452296853065491
],
[
-0.45146143436431885,
-0.03468256816267967,
-0.5631127953529358
],
[
-0.1095561683177948,
0.12218595296144485,
-0.10018167644739151
],
[
0.26026707887649536,
-0.482209175825119,
-0.13626189529895782
],
[
0.5815316438674927,
-0.37626662850379944,
-0.5757317543029785
],
[
0.9380398988723755,
0.30780017375946045,
0.4619772732257843
],
[
-0.018383799120783806,
0.04780026897788048,
0.5602733492851257
],
[
0.17282633483409882,
-1.252478837966919,
0.036597929894924164
],
[
0.11151564866304398,
0.12691639363765717,
-0.04034429043531418
],
[
0.01206084992736578,
2.2459053993225098,
-0.5375310778617859
],
[
-0.6174096465110779,
-0.24666279554367065,
0.04252735152840614
],
[
0.1377832293510437,
-0.2563297152519226,
-0.5727700591087341
],
[
-0.6469889283180237,
-0.24819090962409973,
-0.16050325334072113
],
[
-0.09294316917657852,
0.642632007598877,
0.42288365960121155
],
[
0.01207647006958723,
-0.1072792112827301,
0.11248236149549484
],
[
0.5519114136695862,
0.052770279347896576,
0.07689110189676285
],
[
-0.1634041666984558,
-0.025572799146175385,
0.3015325367450714
],
[
-0.7170820236206055,
-0.01595202088356018,
0.6823015213012695
],
[
0.12788203358650208,
-0.031103510409593582,
0.1675204485654831
],
[
0.1328551173210144,
-0.7075343728065491,
0.6190549731254578
],
[
-0.15225264430046082,
0.13738930225372314,
0.04869779944419861
],
[
0.07689957320690155,
0.7688969969749451,
-0.14629872143268585
],
[
0.15368537604808807,
-0.09163375943899155,
-0.5019825100898743
],
[
-0.11114045977592468,
-0.6675332188606262,
0.9879602789878845
],
[
-0.08234506100416183,
0.009442700073122978,
-0.09584514796733856
],
[
0.932266354560852,
-0.14112251996994019,
-0.6655912399291992
],
[
-0.5621747374534607,
0.2781635522842407,
1.0387511253356934
],
[
-0.0908566489815712,
0.5867581963539124,
-0.3096606433391571
],
[
0.9048216938972473,
1.0001823902130127,
0.20907558500766754
],
[
-0.538820743560791,
0.5216895937919617,
0.6748954653739929
],
[
-0.06334864348173141,
0.31112349033355713,
-0.27017641067504883
],
[
0.05517233908176422,
-0.20254506170749664,
-0.7102648019790649
]
]
| null | [
[
-41.28682327270508,
5.2459869384765625,
-1.3229949474334717
],
[
5.2459869384765625,
-32.55224609375,
0.42145898938179016
],
[
-1.3229949474334717,
0.42145898938179016,
-50.189727783203125
]
]
| true | null | null | -202.703323 | null | 0.711424 | 2.309367 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:33:28 | 5902906196083572094735856738476415062281772908939934130582410037544508073747572695695400153267111908655658542404236803948568524162077246349666743377998544 | PO_5902906196083572094735856 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter1_8_mp-1239196_elastic_B222_dist03_2_6"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 9719530355281140617535838054537027266000282754022164248942069239261830985690855315139386963235167568167986247471732802006680437890950206754246873026782884 | CO_9719530355281140617535838 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al33 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 33 | [
[
8.077859878540039,
0,
0
],
[
0,
8.077859878540039,
0
],
[
0,
0,
8.077859878540039
]
]
| [
[
2.264681100845337,
2.187911033630371,
0.056494999676942825
],
[
8.040281295776367,
2.4642140865325928,
2.419485092163086
],
[
2.3704800605773926,
8.056380271911621,
2.1612401008605957
],
[
4.11800479888916,
0.021511999890208244,
0.13644400238990784
],
[
6.121509075164795,
1.9713319540023804,
0.02014699950814247
],
[
4.142445087432861,
2.0290119647979736,
2.0134119987487793
],
[
6.123374938964844,
0.07183200120925903,
2.101599931716919
],
[
0.12772999703884125,
4.031627178192139,
0.12089700251817703
],
[
1.9581049680709839,
6.2226948738098145,
0.09024400264024734
],
[
0.05532800033688545,
6.216100215911865,
1.9814640283584595
],
[
2.0771501064300537,
4.128839015960693,
1.9985660314559937
],
[
4.177219867706299,
4.172368049621582,
0.06265100091695786
],
[
6.080402851104736,
5.98140811920166,
0.03209099918603897
],
[
4.119173049926758,
6.1385321617126465,
1.957419991493225
],
[
6.174346923828125,
4.163204193115234,
1.988700032234192
],
[
0.023538999259471893,
0.038614001125097275,
4.112524032592773
],
[
1.9743249416351318,
1.9473869800567627,
4.075708866119385
],
[
0.17216399312019348,
2.128251075744629,
6.233133792877197
],
[
2.1327240467071533,
0.12558500468730927,
6.086255073547363
],
[
4.028298854827881,
0.07948099821805954,
3.9820759296417236
],
[
6.065842151641846,
2.017267942428589,
4.167259216308594
],
[
4.037891864776611,
2.092681884765625,
6.235243797302246
],
[
5.481114864349365,
0.15678299963474274,
5.903020858764648
],
[
0.016495000571012497,
4.210897922515869,
4.034262180328369
],
[
1.9792139530181885,
6.174781799316406,
4.0368781089782715
],
[
0.15741600096225739,
5.482536792755127,
6.050696849822998
],
[
2.248138904571533,
3.9198150634765625,
6.237502098083496
],
[
4.071692943572998,
4.093292236328125,
4.063827991485596
],
[
6.177187919616699,
6.210686206817627,
4.1454081535339355
],
[
4.011754989624023,
6.102284908294678,
6.208314895629883
],
[
6.170163154602051,
4.064390182495117,
6.178149223327637
],
[
0.3673059940338135,
0.5636849999427795,
0.830560028553009
],
[
7.6656951904296875,
7.6925368309021,
6.782409191131592
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 336347525487369824148260248618963988500864987191431602826832182875534884259160243079937820649882691874284471472294220437405755005930713422414947003207945 | 1 | VASP | DFT-PBE | null | [
[
-0.24828827381134033,
-0.45099595189094543,
0.7347721457481384
],
[
0.10430601239204407,
-1.347604751586914,
-0.9248185753822327
],
[
-0.7183279395103455,
0.23019057512283325,
-0.23124255239963531
],
[
-0.02945834957063198,
0.0339181087911129,
-0.3987541198730469
],
[
0.2148553729057312,
0.1257447451353073,
0.07754740118980408
],
[
0.18648624420166016,
0.6979290843009949,
0.3865528404712677
],
[
-0.05671653151512146,
-0.022029170766472816,
-0.027521010488271713
],
[
-0.11850780993700027,
-0.2112549990415573,
0.33914825320243835
],
[
0.13335020840168,
-0.05414159968495369,
-0.48016825318336487
],
[
-0.140154168009758,
-0.21664555370807648,
0.31302544474601746
],
[
0.42657262086868286,
0.1592235565185547,
0.4644734263420105
],
[
-0.19615903496742249,
-0.40475016832351685,
0.21223480999469757
],
[
0.3681325316429138,
0.7236583828926086,
-0.14741648733615875
],
[
0.24187177419662476,
-0.5702883005142212,
0.6803058981895447
],
[
-0.695361316204071,
0.08972974866628647,
0.44230636954307556
],
[
0.0213058702647686,
0.2337729036808014,
-0.122453972697258
],
[
0.5147894024848938,
0.7427036762237549,
0.07680860161781311
],
[
-0.3149527609348297,
0.18707072734832764,
-0.3648832440376282
],
[
0.141749769449234,
-0.4194076657295227,
0.21375495195388794
],
[
-0.08798068761825562,
-0.22298142313957214,
-0.13135263323783875
],
[
-0.10037180781364441,
0.6723738312721252,
-0.1335703581571579
],
[
0.14972667396068573,
0.6793500185012817,
-0.5317273736000061
],
[
0.8428598046302795,
-0.6067339181900024,
0.7263906002044678
],
[
0.12237025052309036,
0.05992693081498146,
-0.022747540846467018
],
[
0.4491013288497925,
-0.45766642689704895,
0.29284578561782837
],
[
0.7744596004486084,
0.6811399459838867,
0.41781389713287354
],
[
-0.2755715847015381,
0.8738171458244324,
-0.8270596861839294
],
[
0.0782070979475975,
0.028835490345954895,
0.027907859534025192
],
[
-0.5025817155838013,
-0.39920130372047424,
-0.0774419829249382
],
[
-0.27386629581451416,
-0.3815390169620514,
-0.5144411325454712
],
[
-0.8897740840911865,
-0.6903967261314392,
-0.38948753476142883
],
[
-0.4137866795063019,
-0.08595986664295197,
-0.3736569285392761
],
[
0.2916947901248932,
0.3221983313560486,
0.29281318187713623
]
]
| null | [
[
23.008258819580078,
-0.7827510237693787,
3.320988893508911
],
[
-0.7827510237693787,
23.8621768951416,
3.079833984375
],
[
3.320988893508911,
3.079833984375,
22.60222625732422
]
]
| true | null | null | -118.889793 | null | 0.669944 | 1.637745 | {"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 | 2024-08-16T15:25:31 | 3939454658915524520203742529563715446379930100516014128185438855646549934523071216236020404288441683321893770846536590923371749079455503071276924856391021 | PO_3939454658915524520203742 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T240_0_mp-134_interstitials_FCC2_7"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 263094325682192995837038558170048822813669173472876101977316813911647330678434186354142081245986091599912398234637615062216199516600598997022976961756106 | CO_2630943256821929958370385 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
2.6000030040740967,
-4.5033369064331055,
0
],
[
2.6000030040740967,
4.5033369064331055,
0
],
[
0,
0,
24.172161102294922
]
]
| [
[
0.05275699868798256,
0.05060499906539917,
4.690310001373291
],
[
0.10154599696397781,
0.0744910016655922,
14.008392333984375
],
[
4.032278060913086,
-2.009742021560669,
4.7325568199157715
],
[
1.5199790000915527,
2.50189208984375,
13.957306861877441
],
[
1.442154049873352,
-2.411046028137207,
4.685678005218506
],
[
1.4534130096435547,
-2.3952460289001465,
13.972553253173828
],
[
2.8501739501953125,
0.029061000794172287,
4.720521926879883
],
[
2.863677978515625,
0.06448999792337418,
13.967446327209473
],
[
1.538849949836731,
-0.7795839905738831,
7.011613845825195
],
[
1.490738034248352,
-0.778132975101471,
16.312442779541016
],
[
2.888995885848999,
1.6378639936447144,
7.018133163452148
],
[
2.953399896621704,
1.6520919799804688,
16.370031356811523
],
[
2.9386889934539795,
-3.245063066482544,
7.026089191436768
],
[
2.9611589908599854,
-3.191585063934326,
16.29848861694336
],
[
4.324042797088623,
-0.7745980024337769,
7.04518985748291
],
[
4.246969223022461,
-0.7334910035133362,
16.36488914489746
],
[
0.060506001114845276,
0.03567799925804138,
0.028881000354886055
],
[
0.09070300310850143,
0.004763000179082155,
9.374940872192383
],
[
4.038503170013428,
-1.9941699504852295,
0.034738000482320786
],
[
1.4835970401763916,
2.4880099296569824,
9.353734016418457
],
[
1.4213080406188965,
-2.416485071182251,
0.07264800369739532
],
[
1.437332034111023,
-2.3730509281158447,
9.330058097839355
],
[
2.847860097885132,
0.05774499848484993,
0.007741999812424183
],
[
2.8573501110076904,
0.05353999882936478,
9.312752723693848
],
[
1.5243079662322998,
0.8672289848327637,
2.355156898498535
],
[
1.5581320524215698,
0.8675450086593628,
11.621907234191895
],
[
2.9554309844970703,
3.3183650970458984,
2.4264800548553467
],
[
2.9375460147857666,
3.3073360919952393,
11.65198802947998
],
[
2.938447952270508,
-1.5339319705963135,
2.373729944229126
],
[
2.901416063308716,
-1.5952839851379395,
11.64608383178711
],
[
4.272823810577393,
0.8798670172691345,
2.3468809127807617
],
[
4.285284996032715,
0.8716660141944885,
11.652771949768066
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11329988206518536991273974588587728871235854893342817461868482084377269141193330301059023071768755917177875103718504559856803185366224107212300558143076854 | 1 | VASP | DFT-PBE | null | [
[
3.176562547683716,
-0.06910128146409988,
0.06927207112312317
],
[
2.8306007385253906,
-0.1013181284070015,
-0.04895156994462013
],
[
0.3718811273574829,
-3.108219623565674,
-0.04771154001355171
],
[
-0.2887040972709656,
-2.5757668018341064,
0.18320314586162567
],
[
0.08694784343242645,
3.004025936126709,
0.02417312003672123
],
[
0.5455186367034912,
3.0406174659729004,
0.14346827566623688
],
[
-3.0474932193756104,
0.24426494538784027,
-0.0787457823753357
],
[
-2.648477792739868,
-0.4293960928916931,
0.045305341482162476
],
[
2.6427361965179443,
-0.4883793592453003,
-0.07876043766736984
],
[
2.7891080379486084,
0.10155008733272552,
0.1477215439081192
],
[
0.020437579602003098,
-2.3969674110412598,
-0.062337808310985565
],
[
-0.545550525188446,
-2.315070152282715,
0.42491084337234497
],
[
-0.22976897656917572,
3.3131840229034424,
0.14278218150138855
],
[
-0.2420596182346344,
2.738924741744995,
0.48503974080085754
],
[
-3.04150128364563,
-0.010421180166304111,
0.0002541799913160503
],
[
-2.187286376953125,
-0.28245413303375244,
0.6441594362258911
],
[
3.040656328201294,
0.2394234538078308,
-0.7849078178405762
],
[
2.762267827987671,
0.8859722018241882,
-0.2601126432418823
],
[
0.08548027276992798,
-3.0588202476501465,
-0.5462328791618347
],
[
-0.3306564390659332,
-2.9967145919799805,
-0.13451802730560303
],
[
0.26670506596565247,
3.2405152320861816,
-0.6467227339744568
],
[
0.7642512917518616,
2.271239995956421,
0.030024439096450806
],
[
-3.122870922088623,
-0.20172257721424103,
-0.2986595034599304
],
[
-2.534315586090088,
-0.15832646191120148,
-0.008768640458583832
],
[
2.491260051727295,
0.36384332180023193,
0.09545756131410599
],
[
2.2651467323303223,
-0.03463197126984596,
0.1580313891172409
],
[
-0.26938092708587646,
-2.8691844940185547,
-0.1696789562702179
],
[
-0.1670628935098648,
-2.7466931343078613,
0.2884206771850586
],
[
-0.4337780475616455,
2.1592726707458496,
0.03972373902797699
],
[
-0.14137576520442963,
2.8644964694976807,
0.11866486817598343
],
[
-2.3320043087005615,
-0.1508694589138031,
0.10651721060276031
],
[
-2.5772922039031982,
-0.47328925132751465,
0.019110040739178658
]
]
| null | [
[
87.98927307128906,
0.9928820133209229,
-0.7794150114059448
],
[
0.9928820133209229,
107.72834777832031,
0.2785640060901642
],
[
-0.7794150114059448,
0.2785640060901642,
35.346343994140625
]
]
| true | null | null | -104.404747 | null | 2.793511 | 3.32421 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:39:17 | 3000357117557888081916693179175083295408082247145840347640159146584331338491919699962506675416927327884817724676872006838700632655346010108424549694533929 | PO_3000357117557888081916693 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T240_1_mp-1183144_elastic_1",
"Al_iter_all_Al_iter0_T240_1_mp-1183144_elastic_7"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 690835339548610319366718642525991939276059743934499752612943127963993482798859537907976760861335267474202199272647611022318991156743500664569916737076626 | CO_6908353395486103193667186 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
2.6000030040740967,
-4.5033369064331055,
0
],
[
2.6000030040740967,
4.5033369064331055,
0
],
[
0,
0,
16.920513153076172
]
]
| [
[
0.21185199916362762,
0.03417399898171425,
4.710111141204834
],
[
0.2644979953765869,
0.051316000521183014,
13.747746467590332
],
[
1.5028419494628906,
2.3273370265960693,
4.709348201751709
],
[
1.4873839616775513,
2.335750102996826,
13.739206314086914
],
[
1.5031360387802124,
-2.2616560459136963,
4.732406139373779
],
[
1.5166579484939575,
-2.2204298973083496,
13.815290451049805
],
[
2.748647928237915,
0.04035399854183197,
4.726211071014404
],
[
2.7718300819396973,
0.058437999337911606,
13.81482219696045
],
[
1.6387280225753784,
-0.7778589725494385,
6.9767937660217285
],
[
1.5609099864959717,
-0.7814220190048218,
15.685381889343262
],
[
2.877139091491699,
1.5357129573822021,
7.040715217590332
],
[
2.798635959625244,
1.5772449970245361,
15.662986755371094
],
[
2.9164280891418457,
-3.049370050430298,
6.991477012634277
],
[
2.9289491176605225,
-3.0504350662231445,
15.639989852905273
],
[
4.179984092712402,
-0.7382209897041321,
7.019873142242432
],
[
4.161174774169922,
-0.6989970207214355,
15.645034790039062
],
[
0.23891200125217438,
-0.005377999972552061,
0.7213039994239807
],
[
0.23632100224494934,
0.06360000371932983,
9.32077407836914
],
[
1.5182479619979858,
2.3286330699920654,
0.722815990447998
],
[
1.4785410165786743,
2.3730061054229736,
9.320751190185547
],
[
1.5829299688339233,
-2.2894999980926514,
0.6987529993057251
],
[
1.4830360412597656,
-2.243104934692383,
9.331193923950195
],
[
2.8750081062316895,
0.061514999717473984,
0.7023630142211914
],
[
2.7460761070251465,
0.06390400230884552,
9.324355125427246
],
[
1.635943055152893,
0.8452309966087341,
2.5714221000671387
],
[
1.666700005531311,
0.8741059899330139,
11.659758567810059
],
[
2.8945329189300537,
3.0869879722595215,
2.6316819190979004
],
[
2.9123001098632812,
3.169912099838257,
11.663864135742188
],
[
2.8536128997802734,
-1.421051025390625,
2.60705304145813
],
[
2.897952079772949,
-1.4141709804534912,
11.627532005310059
],
[
4.154059886932373,
0.8537989854812622,
2.64254093170166
],
[
4.2003397941589355,
0.8806650042533875,
11.688397407531738
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4573774574303965548584081818474480671365552151520316690460644314838144419322318083058995919664424470777744724613635473111498587110705653474322675322833719 | 1 | VASP | DFT-PBE | null | [
[
0.025213420391082764,
0.06293520331382751,
1.0056401491165161
],
[
-0.35246774554252625,
-0.17963744699954987,
-1.8509858846664429
],
[
0.04576009139418602,
-0.2309810221195221,
1.0127449035644531
],
[
0.4463205337524414,
0.11854179203510284,
-1.9296822547912598
],
[
0.11361096799373627,
0.36916491389274597,
1.136247992515564
],
[
0.149886816740036,
-0.11329971253871918,
-2.4820868968963623
],
[
0.5427243113517761,
0.0053415000438690186,
0.9677563905715942
],
[
0.7223579287528992,
0.017431719228625298,
-2.4535257816314697
],
[
-0.4899618923664093,
0.10124141722917557,
0.34949612617492676
],
[
0.09155503660440445,
0.3182589113712311,
1.0241502523422241
],
[
0.07979636639356613,
-0.20167483389377594,
-0.07270889729261398
],
[
0.46374693512916565,
-0.36445435881614685,
0.9801193475723267
],
[
-0.2710975110530853,
0.34543830156326294,
0.1864420473575592
],
[
-0.7867878079414368,
0.6689393520355225,
1.2747663259506226
],
[
0.09394942224025726,
0.07432132959365845,
0.0027380199171602726
],
[
-0.26091140508651733,
0.08098846673965454,
0.7807464003562927
],
[
0.5321806073188782,
0.30692464113235474,
-0.5519207119941711
],
[
-0.35327237844467163,
0.011238000355660915,
0.09160088002681732
],
[
0.39007535576820374,
-0.20009006559848785,
-0.9877772927284241
],
[
0.20394335687160492,
-0.3786559998989105,
0.07796537131071091
],
[
-0.19874407351016998,
0.7173582315444946,
-0.6716417670249939
],
[
0.1511024683713913,
0.31070080399513245,
0.04201604053378105
],
[
-0.30845364928245544,
-0.2277771234512329,
-0.9389392733573914
],
[
0.5609250068664551,
0.002729669911786914,
0.029502199962735176
],
[
-1.0326170921325684,
-0.1881086528301239,
2.3578834533691406
],
[
-0.5544086694717407,
0.006409490015357733,
-1.2426122426986694
],
[
-0.23282954096794128,
-0.08071088790893555,
1.5392930507659912
],
[
-0.13167594373226166,
-0.5213040709495544,
-1.2410197257995605
],
[
0.031045250594615936,
-0.08087781816720963,
2.008227586746216
],
[
-0.09949260950088501,
0.23442792892456055,
-0.8485005497932434
],
[
0.45177745819091797,
-0.7221111059188843,
1.6429845094680786
],
[
-0.023248320445418358,
-0.2626878321170807,
-1.2389395236968994
]
]
| null | [
[
106.92265319824219,
-0.14673100411891937,
-0.2504180073738098
],
[
-0.14673100411891937,
110.47661590576172,
0.2296620011329651
],
[
-0.2504180073738098,
0.2296620011329651,
122.462646484375
]
]
| true | null | null | -101.943748 | null | 1.184589 | 2.580949 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:10:33 | 438220652326384954536681019968880078681877584503247121728036606333057073878689199242011502048231199696495087461698128542646644221359815439903973877884374 | PO_4382206523263849545366810 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T960_1_mp-1183144_elastic_18"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 200266666394858264897519466565505787347103465924462699061040066873368236643533798479775208813947969466999968794551651919433084477697067566225311964496195 | CO_2002666663948582648975194 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al64 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 64 | [
[
7.175087928771973,
2.1525259017944336,
0
],
[
0,
7.175087928771973,
0
],
[
0,
0,
22.530500411987305
]
]
| [
[
0.26221001148223877,
2.0007739067077637,
3.125272035598755
],
[
0.3281640112400055,
2.0159099102020264,
15.477349281311035
],
[
0.23382100462913513,
5.93828010559082,
3.1143929958343506
],
[
0.1724569946527481,
5.9983320236206055,
15.432509422302246
],
[
3.929676055908203,
1.9736989736557007,
3.1202878952026367
],
[
3.9432530403137207,
1.9676729440689087,
15.481167793273926
],
[
3.936028003692627,
5.874425888061523,
3.082376003265381
],
[
3.9313619136810303,
5.856935977935791,
15.437314987182617
],
[
1.9595270156860352,
7.391022205352783,
3.2373909950256348
],
[
1.9933940172195435,
7.228517055511475,
15.515049934387207
],
[
1.964074969291687,
3.9122469425201416,
3.124363899230957
],
[
1.9820740222930908,
3.945094108581543,
15.481125831604004
],
[
5.69523286819458,
7.299846172332764,
3.2376389503479004
],
[
5.725930213928223,
7.086625099182129,
15.510501861572266
],
[
5.552505970001221,
3.895440101623535,
3.1234021186828613
],
[
5.567333221435547,
3.8937931060791016,
15.47300910949707
],
[
2.0123889446258545,
2.002146005630493,
2.379462957382202
],
[
1.9781949520111084,
1.9701169729232788,
13.620525360107422
],
[
1.9915109872817993,
5.708215236663818,
2.3353190422058105
],
[
1.9751700162887573,
5.893824100494385,
13.597306251525879
],
[
5.901908874511719,
2.0426011085510254,
2.4638850688934326
],
[
5.907102108001709,
1.9789259433746338,
13.617083549499512
],
[
6.005353927612305,
5.6975250244140625,
2.3329780101776123
],
[
5.914632797241211,
5.890438079833984,
13.595577239990234
],
[
7.166305065155029,
2.175405979156494,
5.087161064147949
],
[
7.160543918609619,
2.1837658882141113,
17.251068115234375
],
[
0.003599999938160181,
3.93715500831604,
5.069062232971191
],
[
0.00009100000170292333,
3.9377899169921875,
17.220003128051758
],
[
3.9436769485473633,
7.19706916809082,
5.110286235809326
],
[
3.945736885070801,
7.202319145202637,
17.244592666625977
],
[
3.940730094909668,
3.941236972808838,
5.075427055358887
],
[
3.9385030269622803,
3.9394779205322266,
17.218841552734375
],
[
1.9886950254440308,
7.240740776062012,
9.230544090270996
],
[
1.9756829738616943,
7.392980098724365,
21.56268310546875
],
[
1.977396011352539,
3.9375810623168945,
9.271092414855957
],
[
1.9808629751205444,
3.910270929336548,
21.668642044067383
],
[
5.7284369468688965,
7.090425968170166,
9.232810974121094
],
[
5.690586090087891,
7.302420139312744,
21.567649841308594
],
[
5.576673984527588,
3.887489080429077,
9.267476081848145
],
[
5.557382106781006,
3.8974459171295166,
21.666839599609375
],
[
0.33890500664711,
2.0145070552825928,
9.267278671264648
],
[
0.2573409974575043,
2.0036919116973877,
21.668701171875
],
[
0.1815039962530136,
6.001943111419678,
9.3141508102417
],
[
0.2236510068178177,
5.9291157722473145,
21.6964111328125
],
[
3.9390180110931396,
1.9750369787216187,
9.269441604614258
],
[
3.9210898876190186,
1.9816019535064697,
21.66202163696289
],
[
3.9225809574127197,
5.848050117492676,
9.31574821472168
],
[
3.935228109359741,
5.870037078857422,
21.704511642456055
],
[
7.1583452224731445,
2.2000019550323486,
7.502595901489258
],
[
0.0016599999507889152,
0.02490900084376335,
19.71497917175293
],
[
0.005032999906688929,
3.923866033554077,
7.532538890838623
],
[
0.009220999665558338,
3.93403697013855,
19.73279571533203
],
[
3.936837911605835,
7.206333160400391,
7.500603199005127
],
[
3.935292959213257,
7.201103210449219,
19.707868576049805
],
[
3.9450390338897705,
3.938086986541748,
7.548271179199219
],
[
3.9363129138946533,
3.9299709796905518,
19.740320205688477
],
[
1.9747109413146973,
1.9715429544448853,
11.082385063171387
],
[
2.017263889312744,
2.006192922592163,
22.320148468017578
],
[
1.9748719930648804,
5.895279884338379,
11.115649223327637
],
[
2.004369020462036,
5.696296215057373,
22.361499786376953
],
[
5.908761978149414,
1.989243984222412,
11.094683647155762
],
[
5.884798049926758,
2.0431408882141113,
22.267963409423828
],
[
5.922725200653076,
5.876129150390625,
11.12214183807373
],
[
5.985579967498779,
5.695621967315674,
22.378774642944336
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2607576807162049598505510115163154610537403017611236532463488995316915741667640515700251096320280533817282574944951121927077700078033030402877446582894303 | 1 | VASP | DFT-PBE | null | [
[
1.8626850843429565,
-0.40125635266304016,
5.0103631019592285
],
[
7.4779052734375,
1.2162989377975464,
-0.0012009500060230494
],
[
5.790816307067871,
-1.9572443962097168,
3.809140205383301
],
[
5.159321308135986,
0.7253543138504028,
-3.056750774383545
],
[
-0.29456135630607605,
-0.15131120383739471,
4.05322790145874
],
[
-0.4643758535385132,
-0.12533070147037506,
-0.33049628138542175
],
[
0.18941356241703033,
-1.8887821435928345,
1.7814981937408447
],
[
-2.155977964401245,
-4.083154201507568,
-2.665313959121704
],
[
1.4636955261230469,
3.1997175216674805,
8.515958786010742
],
[
1.803159236907959,
3.4954400062561035,
1.5521796941757202
],
[
0.21401995420455933,
-1.9921560287475586,
5.915360450744629
],
[
0.3577074408531189,
0.09896346181631088,
-0.35491591691970825
],
[
-9.982874870300293,
2.807330369949341,
8.462347030639648
],
[
-4.767545223236084,
-0.9660979509353638,
1.5443580150604248
],
[
-12.080577850341797,
-0.34016385674476624,
4.980171203613281
],
[
-6.867276668548584,
-1.2105177640914917,
-0.786228597164154
],
[
4.189000129699707,
1.545765995979309,
-12.203530311584473
],
[
0.647671103477478,
0.054633188992738724,
-0.346354216337204
],
[
3.7182953357696533,
-2.351226806640625,
-13.795711517333984
],
[
0.2255580723285675,
-0.9473788142204285,
-1.2548705339431763
],
[
1.3125629425048828,
2.2783188819885254,
-9.149596214294434
],
[
-0.35407161712646484,
0.15472789108753204,
-0.07850030809640884
],
[
4.92540168762207,
-2.438661813735962,
-9.89716911315918
],
[
0.43086084723472595,
-1.5263885259628296,
-1.4203745126724243
],
[
-0.4766680896282196,
0.9877901077270508,
0.5576509833335876
],
[
-0.754461407661438,
1.9828743934631348,
2.3459410667419434
],
[
-0.01956973969936371,
0.016281800344586372,
-0.4063766896724701
],
[
0.37418413162231445,
-0.23328571021556854,
0.5808955430984497
],
[
-0.18798688054084778,
0.5381500720977783,
0.6338867545127869
],
[
-0.36400407552719116,
1.3629885911941528,
2.391180992126465
],
[
-0.46660465002059937,
0.18885326385498047,
0.24958695471286774
],
[
-0.9062759876251221,
-0.04445622116327286,
1.1832735538482666
],
[
1.9921387434005737,
3.5367653369903564,
-1.7528289556503296
],
[
1.0754621028900146,
3.181673049926758,
-8.560748100280762
],
[
0.4005679190158844,
0.18761995434761047,
0.2900939881801605
],
[
0.09096922725439072,
-2.5465407371520996,
-6.060680389404297
],
[
-4.903557777404785,
-0.8661547899246216,
-1.719041109085083
],
[
-10.610373497009277,
3.80469012260437,
-8.791546821594238
],
[
-6.750585556030273,
-1.1379568576812744,
0.7832598686218262
],
[
-12.540122985839844,
-0.8123116493225098,
-5.042810916900635
],
[
7.167997360229492,
1.231743335723877,
-0.1077069565653801
],
[
1.4416344165802002,
-0.6208158135414124,
-4.760293006896973
],
[
4.960535526275635,
0.46147871017456055,
2.873077154159546
],
[
5.875693321228027,
-1.8173575401306152,
-3.3252341747283936
],
[
-0.4381747841835022,
-0.19573283195495605,
0.2543056607246399
],
[
0.2336176335811615,
-0.18780210614204407,
-4.107911586761475
],
[
-1.9440028667449951,
-3.8115170001983643,
2.50038480758667
],
[
0.5637646913528442,
-1.8328611850738525,
-1.8519598245620728
],
[
-0.7646803855895996,
1.9501692056655884,
-1.9758529663085938
],
[
-0.443769246339798,
0.9397737383842468,
-0.9163374900817871
],
[
0.3479982316493988,
-0.18892036378383636,
-0.29149407148361206
],
[
-0.03694780170917511,
0.05684017017483711,
0.06895940750837326
],
[
-0.33976608514785767,
1.2906540632247925,
-1.645598292350769
],
[
-0.18098187446594238,
0.6216806173324585,
-1.49080491065979
],
[
-1.0123199224472046,
-0.039991218596696854,
-1.0585373640060425
],
[
-0.47816547751426697,
0.21662390232086182,
-0.7699933648109436
],
[
0.7607125043869019,
0.05933871865272522,
0.7161192893981934
],
[
4.233089923858643,
1.843199372291565,
12.312614440917969
],
[
0.25363627076148987,
-1.0603915452957153,
1.566954255104065
],
[
3.656250238418579,
-2.398371696472168,
13.802212715148926
],
[
-0.35623589158058167,
0.14734941720962524,
0.2609201967716217
],
[
1.5533497333526611,
2.6170589923858643,
9.022744178771973
],
[
0.4708811938762665,
-1.6050608158111572,
1.5713857412338257
],
[
5.721970081329346,
-3.0209238529205322,
10.386760711669922
]
]
| null | [
[
400.9201965332031,
34.60020065307617,
0.08615700155496597
],
[
34.60020065307617,
329.29931640625,
-0.23854899406433105
],
[
0.08615700155496597,
-0.23854899406433105,
161.59747314453125
]
]
| true | null | null | -124.092285 | null | 5.094444 | 14.480181 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:19:22 | 9434356347313400140036906061452884551054230418448952502956670794199486485625178444798834613814460470698411285706267268174540542306049889222245612298024354 | PO_9434356347313400140036906 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter0_T240_8_mp-1239196_elastic_1"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 6859488427802301491927910328735480093662311483152036177038011751726786781602273143900470392582629261775773671187781497349702491666621799382011053831440571 | CO_6859488427802301491927910 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
5.714292049407959,
0,
0
],
[
-2.8571460247039795,
4.948721885681152,
0
],
[
0,
0,
24.172161102294922
]
]
| [
[
3.1590170860290527,
0.2029390037059784,
4.410332202911377
],
[
2.7909600734710693,
0.11170800030231476,
14.165393829345703
],
[
1.6275960206985474,
2.5259859561920166,
4.6046271324157715
],
[
1.4494099617004395,
2.5093390941619873,
14.291065216064453
],
[
-2.6987569332122803,
4.716182231903076,
4.524618148803711
],
[
-2.6960289478302,
4.92784309387207,
14.340594291687012
],
[
-1.0640610456466675,
2.535572052001953,
4.44920015335083
],
[
-1.3723440170288086,
2.414599895477295,
14.133801460266113
],
[
4.396667957305908,
0.895609974861145,
6.904656887054443
],
[
4.097869873046875,
0.8046079874038696,
16.552419662475586
],
[
3.0439229011535645,
3.3222849369049072,
6.950100898742676
],
[
2.545630931854248,
3.3214240074157715,
16.625225067138672
],
[
1.431522011756897,
0.7726140022277832,
6.844274997711182
],
[
1.2474240064620972,
0.7903900146484375,
16.76595687866211
],
[
0.06708600372076035,
3.400840997695923,
6.9733781814575195
],
[
-0.1813890039920807,
3.3371310234069824,
16.729263305664062
],
[
2.537480115890503,
0.1740410029888153,
23.626571655273438
],
[
0.015573999844491482,
4.898190975189209,
9.496443748474121
],
[
0.9592440128326416,
2.566431999206543,
23.610666275024414
],
[
1.3498070240020752,
2.4491519927978516,
9.316868782043457
],
[
5.334272861480713,
0.2830289900302887,
23.94175148010254
],
[
2.793009042739868,
4.900055885314941,
9.501521110534668
],
[
3.7915899753570557,
2.657696008682251,
23.652000427246094
],
[
4.208587169647217,
2.3996551036834717,
9.247905731201172
],
[
3.327104091644287,
1.4924010038375854,
2.007901906967163
],
[
2.6883740425109863,
1.654129981994629,
11.757725715637207
],
[
1.7156250476837158,
3.942497968673706,
2.1077499389648438
],
[
1.3433040380477905,
4.098343849182129,
11.96480941772461
],
[
0.49236300587654114,
1.4408949613571167,
2.1256558895111084
],
[
-0.04101699963212013,
1.6096409559249878,
11.739958763122559
],
[
-1.0863269567489624,
3.979167938232422,
1.837967038154602
],
[
-1.559175968170166,
4.045139789581299,
11.803797721862793
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9941781660867274696179384614141877036133881781295789977835072893869416696937231439380545368643278043446335779698918070947071679131670384108904494395965777 | 1 | VASP | DFT-PBE | null | [
[
-0.4197518229484558,
-0.475996732711792,
0.14392141997814178
],
[
0.39984840154647827,
-0.4010668992996216,
0.16334876418113708
],
[
-0.06813182681798935,
-0.5146827697753906,
-0.04242898151278496
],
[
-0.2676962912082672,
0.10627730190753937,
-0.13723722100257874
],
[
0.5589637756347656,
0.905242383480072,
-0.24503083527088165
],
[
-0.6749541759490967,
-0.0022855501156300306,
-0.309964656829834
],
[
-0.05004145950078964,
-0.10974858701229095,
-0.1292356550693512
],
[
0.026049580425024033,
0.09746771305799484,
0.18093565106391907
],
[
-0.11423435062170029,
-0.3035551905632019,
-0.025233779102563858
],
[
0.04200936108827591,
0.3467521071434021,
0.026319969445466995
],
[
-0.6296277046203613,
-0.1463518887758255,
0.029237890616059303
],
[
0.5943296551704407,
-0.16775214672088623,
0.18915753066539764
],
[
0.4112392067909241,
0.4470146596431732,
0.29961779713630676
],
[
0.0203427504748106,
0.1585862934589386,
-0.09301766753196716
],
[
0.380080908536911,
-0.11633134633302689,
-0.11486975848674774
],
[
-0.290588915348053,
-0.22086556255817413,
-0.34277069568634033
],
[
-0.15062731504440308,
-0.06436751037836075,
0.06356901675462723
],
[
-0.3169938325881958,
-0.007722919806838036,
-0.22680142521858215
],
[
0.16067920625209808,
0.44798341393470764,
0.3079792857170105
],
[
0.10859514772891998,
-0.12728434801101685,
-0.06627742946147919
],
[
-0.1163913831114769,
-0.42909249663352966,
-0.15847671031951904
],
[
0.13560472428798676,
-0.07212693244218826,
-0.41145649552345276
],
[
0.03001639060676098,
0.21311208605766296,
0.03067936934530735
],
[
0.09450151771306992,
0.1484607458114624,
0.49378976225852966
],
[
-0.13373562693595886,
0.14306947588920593,
-0.1615157574415207
],
[
0.38379576802253723,
-0.07501651346683502,
0.044094499200582504
],
[
0.1159488782286644,
-0.12052877992391586,
-0.08483944833278656
],
[
-0.04014448821544647,
0.11802376061677933,
-0.2024623304605484
],
[
-0.13839957118034363,
0.24912214279174805,
0.20996518433094025
],
[
-0.281011700630188,
0.11664284020662308,
0.17133578658103943
],
[
-0.008084909990429878,
-0.16408635675907135,
0.42365142703056335
],
[
0.23843131959438324,
0.02114509977400303,
-0.025988319888710976
]
]
| null | [
[
-8.61943244934082,
1.0495280027389526,
2.402237892150879
],
[
1.0495280027389526,
-8.343201637268066,
-1.0134730339050293
],
[
2.402237892150879,
-1.0134730339050293,
-7.266992092132568
]
]
| true | null | null | -115.417603 | null | 0.421251 | 1.091762 | {"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 | 2024-08-16T15:41:56 | 12681528155116870139122452799647772811817373548040250193381665873834501511976406985946406463257038298784517621637432133659824012153147568062382567303657023 | PO_1268152815511687013912245 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter1_1_mp-1183144_elastic_B222_dist03_4_1"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 6750566136213121636992460056577384768243893475888940608741638434766761482630974363440665828512985858274436387642611427367483810002257096187840924234754197 | CO_6750566136213121636992460 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
3.714289903640747,
-4.948721885681152,
0
],
[
3.714289903640747,
4.948721885681152,
0
],
[
0,
0,
18.593969345092773
]
]
| [
[
7.1308979988098145,
-0.30778101086616516,
4.794897079467773
],
[
3.5439600944519043,
-4.579626083374023,
13.598799705505371
],
[
5.226088047027588,
-2.5306930541992188,
4.621013164520264
],
[
5.153354167938232,
-2.315016031265259,
14.003594398498535
],
[
4.929092884063721,
2.3688509464263916,
4.554407119750977
],
[
1.6307940483093262,
-2.0645079612731934,
13.90341854095459
],
[
2.657007932662964,
-0.12518300116062164,
4.562301158905029
],
[
3.2674989700317383,
0.0032110000029206276,
14.088972091674805
],
[
0.9968820214271545,
-1.179582953453064,
7.2328572273254395
],
[
1.4780750274658203,
-0.937067985534668,
16.472614288330078
],
[
3.095689058303833,
2.057784080505371,
7.011532783508301
],
[
2.8025169372558594,
1.6219730377197266,
16.19156265258789
],
[
3.0260651111602783,
-3.546600103378296,
6.950078964233398
],
[
2.9188499450683594,
-3.3005530834198,
16.66647720336914
],
[
4.383082866668701,
-1.100721001625061,
6.741237163543701
],
[
4.891886234283447,
-0.7667940258979797,
16.32615852355957
],
[
7.204319953918457,
0.10816200077533722,
0.02567099966108799
],
[
3.6726601123809814,
4.847805976867676,
9.59630298614502
],
[
5.175533771514893,
-2.2236320972442627,
18.535646438598633
],
[
4.978960990905762,
-2.136090040206909,
9.440707206726074
],
[
5.14665412902832,
2.493427038192749,
0.3383849859237671
],
[
4.979435920715332,
2.23157000541687,
9.361478805541992
],
[
3.0349740982055664,
0.0415010005235672,
0.2731409966945648
],
[
2.9733729362487793,
-0.1137399971485138,
9.250171661376953
],
[
1.3905539512634277,
0.8580560088157654,
2.2911009788513184
],
[
1.4607470035552979,
1.0887060165405273,
11.501882553100586
],
[
3.299010992050171,
3.5889899730682373,
2.1497550010681152
],
[
6.329523086547852,
-1.2929420471191406,
11.759637832641602
],
[
3.138061046600342,
-1.8443529605865479,
2.4743618965148926
],
[
3.2380869388580322,
-1.4447799921035767,
11.761680603027344
],
[
4.4542741775512695,
0.8974829912185669,
2.322930097579956
],
[
4.562263011932373,
1.1620689630508423,
11.674168586730957
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 165194193245952833892080888124252994432583883044183862559385994433361036076239903940594343748040613598618335982332473245006036149681204523311646443319099 | 1 | VASP | DFT-PBE | null | [
[
-0.24265548586845398,
0.3143211901187897,
0.006319370120763779
],
[
-0.13461168110370636,
0.2173863649368286,
0.6089409589767456
],
[
-0.07693716138601303,
0.0032483800314366817,
-0.27012622356414795
],
[
-0.1516197770833969,
-0.027406439185142517,
0.03757482022047043
],
[
0.13976727426052094,
-0.3833882212638855,
0.3050896227359772
],
[
-0.4870450794696808,
-0.7263412475585938,
0.0309455506503582
],
[
0.3445545732975006,
0.04132448136806488,
0.541730523109436
],
[
0.25764161348342896,
0.5086445212364197,
-0.026577690616250038
],
[
1.696460247039795,
1.7288818359375,
-0.2913985550403595
],
[
-0.14097343385219574,
0.09758113324642181,
-0.0433650016784668
],
[
-1.3864067792892456,
-1.7538422346115112,
-0.04377362132072449
],
[
0.17741644382476807,
0.17860056459903717,
0.5129515528678894
],
[
-0.21104492247104645,
-0.10310991108417511,
0.22747673094272614
],
[
0.04260031878948212,
0.2158299684524536,
-0.9032608270645142
],
[
-0.12768281996250153,
0.39158737659454346,
0.35059064626693726
],
[
-0.0464104600250721,
0.323352187871933,
-0.06204507127404213
],
[
0.12665021419525146,
-0.11943493783473969,
-0.0027637099847197533
],
[
-0.16676181554794312,
0.3721594214439392,
-0.5648340582847595
],
[
-0.022185949608683586,
-0.23972761631011963,
0.4323383569717407
],
[
-0.05551733821630478,
0.03945200890302658,
-0.5634178519248962
],
[
0.09427224844694138,
0.16255423426628113,
-0.5987064838409424
],
[
0.29151344299316406,
-0.15732243657112122,
-0.25969448685646057
],
[
0.031893808394670486,
-0.12346909940242767,
-0.9180014729499817
],
[
-0.1311873346567154,
0.18916742503643036,
-0.2581058144569397
],
[
-0.3019903898239136,
0.4024229645729065,
0.067134790122509
],
[
0.4095061123371124,
-0.09653692692518234,
0.3326326608657837
],
[
-0.4571824371814728,
-0.3689675033092499,
0.6310771703720093
],
[
-0.03428132086992264,
-0.2125554084777832,
-0.13703447580337524
],
[
0.3465959131717682,
-0.19078876078128815,
-0.05800795182585716
],
[
0.11209645122289658,
-0.13990364968776703,
-0.3926478326320648
],
[
0.17451249063014984,
-0.3429794907569885,
0.6166204214096069
],
[
-0.07096034288406372,
-0.20072901248931885,
0.6922902464866638
]
]
| null | [
[
-28.497034072875977,
3.849463939666748,
0.06297300010919571
],
[
3.849463939666748,
-27.14745330810547,
-0.7812269926071167
],
[
0.06297300010919571,
-0.7812269926071167,
-19.515886306762695
]
]
| true | null | null | -110.362427 | null | 0.635876 | 2.439656 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:17:43 | 10721928386454706642541423323310001548037203533303013640057580818448746730277598276469080025622481808133518419915183001640528563038235624710253311171905860 | PO_1072192838645470664254142 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T960_1_mp-1183144_elastic_0"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 12352892996330898471947548790370906872233703641108763936510250449420023306634718221473715580649970481984114051301328450831186240235889159754732416203271730 | CO_1235289299633089847194754 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
7.350852966308594,
0,
0
],
[
0,
10.50121784210205,
0
],
[
0,
0,
8.077859878540039
]
]
| [
[
0.11941099911928177,
0.06390500068664551,
0.02302500046789646
],
[
0.0014530000044032931,
0.05803000181913376,
4.057823181152344
],
[
0.08353299647569656,
4.118959903717041,
0.07635100185871124
],
[
0.06472499668598175,
4.107900142669678,
4.105412006378174
],
[
4.063891887664795,
0.03520800173282623,
0.02204900048673153
],
[
4.034278869628906,
0.050659000873565674,
4.0765299797058105
],
[
4.1137261390686035,
4.074802875518799,
0.09235899895429611
],
[
4.129543781280518,
4.068626880645752,
4.10585880279541
],
[
0.06730099767446518,
2.0893630981445312,
2.066193103790283
],
[
0.0685420036315918,
2.0650339126586914,
6.113976001739502
],
[
0.10561300069093704,
6.096536159515381,
2.068031072616577
],
[
0.038054998964071274,
6.075326919555664,
6.1288161277771
],
[
4.087775230407715,
2.040415048599243,
2.052190065383911
],
[
4.058383941650391,
2.049091100692749,
6.085559844970703
],
[
4.093256950378418,
6.095186233520508,
2.084425926208496
],
[
4.0822529792785645,
6.107865810394287,
6.115861892700195
],
[
2.1115610599517822,
0.11137200146913528,
2.1088480949401855
],
[
2.063594102859497,
0.06798700243234634,
6.058320045471191
],
[
2.046004056930542,
4.0783610343933105,
2.0262451171875
],
[
2.0611960887908936,
4.131127834320068,
6.077387809753418
],
[
6.065176010131836,
0.09728199988603592,
2.0638160705566406
],
[
6.061611175537109,
0.04681999981403351,
6.071691989898682
],
[
6.137270927429199,
4.12218713760376,
2.1266679763793945
],
[
6.128562927246094,
4.066812992095947,
6.09141206741333
],
[
2.1316630840301514,
2.0998499393463135,
0.030427999794483185
],
[
2.0844080448150635,
2.1046791076660156,
4.088412761688232
],
[
2.0281219482421875,
6.133347034454346,
0.06800000369548798
],
[
2.036694049835205,
6.149416923522949,
4.095755100250244
],
[
6.121819972991943,
2.075788974761963,
0.0571959987282753
],
[
6.079626083374023,
2.050506114959717,
4.085052013397217
],
[
6.1252570152282715,
6.0946879386901855,
0.08914399892091751
],
[
6.138513088226318,
6.066342830657959,
4.061534881591797
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9170056995273105733626758895948969624591653002866536149701313311778479690973422243675820844251597573656360842346306847585306921943382668581653148634435040 | 1 | VASP | DFT-PBE | null | [
[
2.10762095451355,
-1.3511581420898438,
0.10978710651397705
],
[
2.9573047161102295,
-1.7152597904205322,
0.10420940071344376
],
[
3.285468339920044,
-0.6197360754013062,
-0.2166883796453476
],
[
4.00884485244751,
-0.9036024212837219,
0.06801591068506241
],
[
-0.020021380856633186,
-0.11841370910406113,
-0.00410375976935029
],
[
0.059278108179569244,
-0.18652215600013733,
0.0244628693908453
],
[
-0.11279498040676117,
0.2039806842803955,
-0.1756170690059662
],
[
-0.3499881625175476,
0.19579321146011353,
-0.09129077941179276
],
[
3.56752872467041,
0.04110148176550865,
0.13200992345809937
],
[
3.5090231895446777,
-0.13303911685943604,
-0.16642683744430542
],
[
2.739802122116089,
1.7530983686447144,
0.07431518286466599
],
[
2.489187717437744,
1.7880573272705078,
-0.10237597674131393
],
[
-0.03493126109242439,
0.16962262988090515,
0.03807445988059044
],
[
0.05013307183980942,
0.06872805207967758,
0.10300146788358688
],
[
-0.166611447930336,
0.12091833353042603,
0.03363810107111931
],
[
-0.009962400421500206,
0.07075422257184982,
0.04055863991379738
],
[
-0.12701918184757233,
-0.24813127517700195,
-0.16161127388477325
],
[
0.004210140090435743,
-0.20403821766376495,
0.04987962171435356
],
[
0.38919681310653687,
0.14360347390174866,
0.2681838274002075
],
[
0.25151875615119934,
-0.015718970447778702,
0.1658463031053543
],
[
-2.371938943862915,
-1.5162742137908936,
-0.6659141182899475
],
[
-2.2828783988952637,
-1.3231923580169678,
0.5195599794387817
],
[
-3.841287851333618,
-0.4224788546562195,
-0.5327881574630737
],
[
-3.859290838241577,
-0.251848965883255,
0.5048472881317139
],
[
-0.1404498666524887,
-0.16277699172496796,
-0.007994219660758972
],
[
-0.02036432921886444,
-0.05970536172389984,
-0.02424214966595173
],
[
0.3336239159107208,
0.13193634152412415,
-0.10771779716014862
],
[
0.2598506212234497,
0.03898312896490097,
-0.048644889146089554
],
[
-3.5532569885253906,
0.12633034586906433,
-0.10604220628738403
],
[
-3.3834805488586426,
0.6688104271888733,
0.072113998234272
],
[
-2.8756186962127686,
1.6992686986923218,
-0.13403096795082092
],
[
-2.8627116680145264,
2.010863780975342,
0.23698434233665466
]
]
| null | [
[
31.42017936706543,
-1.298848032951355,
0.21068300306797028
],
[
-1.298848032951355,
33.087284088134766,
-0.09913499653339386
],
[
0.21068300306797028,
-0.09913499653339386,
36.77357482910156
]
]
| true | null | null | -105.503304 | null | 1.809583 | 4.109983 | {"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 | 2024-08-16T15:32:56 | 7996486320022649590089036357456923621830973311453045490342748040284211923392880702097323956674581525164050331311508192278153112102575288297760147486560314 | PO_7996486320022649590089036 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T240_0_mp-134_elastic_19"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 6528440916212396873131029058185689846344876395205266326034264418867867839168490674916601681277606640832499657810453060367649221015282502151319152493604873 | CO_6528440916212396873131029 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al16 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 16 | [
[
5.861310005187988,
0,
0
],
[
0,
5.861310005187988,
1.7583930492401123
],
[
0,
0,
5.861310005187988
]
]
| [
[
0.2371010035276413,
0.3449609875679016,
0.16828499734401703
],
[
0.23132899403572083,
0.45634299516677856,
3.2669990062713623
],
[
0.16712699830532074,
3.266597032546997,
6.033695220947266
],
[
0.10425200313329697,
3.2218849658966064,
3.258043050765991
],
[
3.300445079803467,
0.2990500032901764,
5.932892799377441
],
[
3.271928071975708,
0.32318198680877686,
3.2821860313415527
],
[
3.249833106994629,
3.26767897605896,
5.944415092468262
],
[
3.2588419914245605,
3.2383360862731934,
3.2279770374298096
],
[
1.653419017791748,
1.6881539821624756,
1.7094149589538574
],
[
1.6955510377883911,
1.6977540254592896,
4.853537082672119
],
[
1.7116680145263672,
4.633290767669678,
1.6768280267715454
],
[
1.680124044418335,
4.656335830688477,
4.787662982940674
],
[
4.829996109008789,
1.6904939413070679,
1.629183053970337
],
[
4.803011894226074,
1.6613589525222778,
4.807232856750488
],
[
4.732593059539795,
4.478140830993652,
1.681857943534851
],
[
4.7369890213012695,
4.576990127563477,
4.79929780960083
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6937357977061689066711349853068351225682862491893098177376891097290342181087190754364569779127513644568883045634637440623328691567305784846257351539877468 | 1 | VASP | DFT-PBE | null | [
[
0.33454805612564087,
0.6481313705444336,
2.5299363136291504
],
[
0.4691220223903656,
2.256056785583496,
0.4641842842102051
],
[
2.632200002670288,
-1.472532868385315,
1.5888134241104126
],
[
2.257723331451416,
-0.7211385369300842,
-0.045085608959198
],
[
-0.2730600833892822,
2.491044759750366,
2.5968079566955566
],
[
-0.3917405903339386,
4.243470191955566,
0.1547246277332306
],
[
-0.9970561861991882,
-1.5402264595031738,
2.1672463417053223
],
[
-0.9379482865333557,
-0.9185382127761841,
-0.05120702087879181
],
[
1.57381272315979,
0.8498104810714722,
0.03393622115254402
],
[
0.7894975543022156,
1.386750340461731,
-2.0972390174865723
],
[
0.3799646198749542,
-4.464174270629883,
-0.3211434781551361
],
[
-0.1687607765197754,
-2.6834166049957275,
-2.367525100708008
],
[
-2.4153518676757812,
0.683830201625824,
0.7100991010665894
],
[
-2.1200790405273438,
2.097414016723633,
-2.094526767730713
],
[
-0.8578303456306458,
-2.162346601486206,
-0.3677883744239807
],
[
-0.27502498030662537,
-0.6941407322883606,
-2.901216745376587
]
]
| null | [
[
76.67491149902344,
-2.3828439712524414,
-0.5241580009460449
],
[
-2.3828439712524414,
81.58365631103516,
2.439171075820923
],
[
-0.5241580009460449,
2.439171075820923,
51.387847900390625
]
]
| true | null | null | -42.891685 | null | 2.93076 | 4.49181 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:31:17 | 6188835226509437310372742238172532235246649848849795977383252038623648315735827902456123128899935219704714409731668448728871850016472065917143281444178916 | PO_6188835226509437310372742 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T960_2_mp-998860_elastic_1"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 13151523076889146299019152448096755691706812055720549429192995416508779840021433239233443397896277916506163108596966654393883884518288065693262283891081603 | CO_1315152307688914629901915 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
2.6000030040740967,
-3.7233359813690186,
0
],
[
2.6000030040740967,
5.2833380699157715,
0
],
[
0,
0,
16.920513153076172
]
]
| [
[
0.22746999561786652,
-0.09354300051927567,
4.684558868408203
],
[
0.13987399637699127,
-0.14253099262714386,
13.91055965423584
],
[
1.607377052307129,
2.395807981491089,
4.703232765197754
],
[
1.587237000465393,
2.3863959312438965,
13.914435386657715
],
[
3.9688990116119385,
2.988856077194214,
4.748220920562744
],
[
3.9277760982513428,
2.9908928871154785,
14.044224739074707
],
[
2.751041889190674,
0.18577300012111664,
4.6502461433410645
],
[
2.750041961669922,
0.21276600658893585,
13.95787525177002
],
[
1.6072670221328735,
-0.8950629830360413,
7.015589237213135
],
[
1.5141799449920654,
-0.834227979183197,
16.075010299682617
],
[
3.0261240005493164,
1.538648009300232,
7.00482702255249
],
[
2.9838778972625732,
1.5997990369796753,
16.051441192626953
],
[
2.769170045852661,
-3.0955588817596436,
7.056265830993652
],
[
0.45206400752067566,
0.8630160093307495,
15.816865921020508
],
[
1.6211429834365845,
3.1147170066833496,
6.983219146728516
],
[
1.9783469438552856,
3.3789470195770264,
15.85505485534668
],
[
2.4759669303894043,
4.938510894775391,
0.5537340044975281
],
[
0.1640550047159195,
-0.10706300288438797,
9.35222339630127
],
[
1.2835400104522705,
2.156680107116699,
0.5230479836463928
],
[
1.6485099792480469,
2.39957594871521,
9.338997840881348
],
[
3.9911389350891113,
2.9271650314331055,
0.27295398712158203
],
[
3.972165107727051,
3.032947063446045,
9.288825988769531
],
[
2.821044921875,
0.12368600070476532,
0.3000819981098175
],
[
2.7974889278411865,
0.19753800332546234,
9.37255573272705
],
[
1.6367889642715454,
0.715499997138977,
2.410423994064331
],
[
1.5714490413665771,
0.6825360059738159,
11.636898040771484
],
[
3.0105791091918945,
3.180989980697632,
2.418804883956909
],
[
3.025067090988159,
3.1822218894958496,
11.661872863769531
],
[
2.8217620849609375,
-1.4231220483779907,
2.410644054412842
],
[
2.7877349853515625,
-1.4511339664459229,
11.64225959777832
],
[
4.2311601638793945,
1.0617070198059082,
2.471061944961548
],
[
4.149176120758057,
0.9647700190544128,
11.619791984558105
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 13030728180927083726120561425859636506848976995450043144974030922736239442675585427658183502710745289726019569636527072659176554725922376528369789922877881 | 1 | VASP | DFT-PBE | null | [
[
2.7803127765655518,
-3.564222812652588,
-0.45938724279403687
],
[
2.157883644104004,
-4.475238800048828,
-3.8057055473327637
],
[
2.1107611656188965,
-3.927823066711426,
-1.134843111038208
],
[
1.139615535736084,
-4.467686176300049,
-3.405043840408325
],
[
-1.4545711278915405,
2.73170804977417,
0.5979612469673157
],
[
-1.127108097076416,
2.619378089904785,
-0.7057517766952515
],
[
-2.214531660079956,
2.965731620788574,
0.4224030673503876
],
[
-2.497023105621338,
2.4353137016296387,
-0.6290020942687988
],
[
2.8484225273132324,
-2.879443883895874,
-0.10712967067956924
],
[
2.289996862411499,
-0.3857204020023346,
-11.098045349121094
],
[
1.3881416320800781,
-2.885344982147217,
0.0797000378370285
],
[
1.6361441612243652,
-1.08827543258667,
-10.77122974395752
],
[
-2.018010377883911,
4.560462951660156,
-0.31038057804107666
],
[
-0.5229957699775696,
6.901533603668213,
-4.618873119354248
],
[
-2.6360983848571777,
4.247268199920654,
0.41471582651138306
],
[
-1.2732197046279907,
6.147582530975342,
-4.288925647735596
],
[
3.1116740703582764,
-4.291369915008545,
2.9018850326538086
],
[
2.964608669281006,
-3.7562255859375,
1.0423309803009033
],
[
3.3671188354492188,
-5.387022972106934,
3.4423155784606934
],
[
1.817262053489685,
-3.841374158859253,
0.8366006016731262
],
[
-1.4688358306884766,
0.9320281744003296,
10.071133613586426
],
[
-1.1595591306686401,
2.8807926177978516,
-0.48477187752723694
],
[
-1.31093430519104,
1.136616587638855,
10.917624473571777
],
[
-2.8068137168884277,
2.902837038040161,
-0.35664424300193787
],
[
1.7752128839492798,
-3.011317729949951,
1.5555200576782227
],
[
2.166170597076416,
-2.941728115081787,
0.08303516358137131
],
[
0.9802412986755371,
-2.6204097270965576,
1.290740966796875
],
[
1.5774163007736206,
-2.839834690093994,
0.1159520223736763
],
[
-3.780050039291382,
2.8222055435180664,
3.687457323074341
],
[
-2.060725212097168,
3.0767078399658203,
0.011402349919080734
],
[
-4.707033157348633,
2.7527356147766113,
4.684597015380859
],
[
-3.073427200317383,
3.250117778778076,
0.020287470892071724
]
]
| null | [
[
172.55258178710938,
-89.66693878173828,
-5.340969085693359
],
[
-89.66693878173828,
218.46444702148438,
-7.874363899230957
],
[
-5.340969085693359,
-7.874363899230957,
143.67739868164062
]
]
| true | null | null | -69.024895 | null | 5.503326 | 11.338407 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:07:17 | 2802298089685494160830525135518457471884772813548755986822342619874720203409511432509229562142791682425082786318622250366945689898715992846330250195484672 | PO_2802298089685494160830525 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T960_1_mp-1183144_elastic_17"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 7728070023062170686484125443518657296072998449898239385347712062144722252478248094571195920381442442052303534262353367850312040146385446132436343235538356 | CO_7728070023062170686484125 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
3.714289903640747,
-4.948721885681152,
0
],
[
3.714289903640747,
4.948721885681152,
0
],
[
0,
0,
18.593969345092773
]
]
| [
[
0.021578000858426094,
0.025981999933719635,
4.658789157867432
],
[
3.786868095397949,
-4.841133117675781,
13.99697208404541
],
[
5.153746128082275,
-2.4536659717559814,
4.729324817657471
],
[
5.146584987640381,
-2.4134600162506104,
14.02686882019043
],
[
5.195872783660889,
2.57448410987854,
4.701895236968994
],
[
5.222929954528809,
2.5527238845825195,
13.999486923217773
],
[
2.873703956604004,
0.021253999322652817,
4.673069000244141
],
[
2.8839619159698486,
0.02160000056028366,
13.956239700317383
],
[
1.4689300060272217,
-0.824567973613739,
7.000723838806152
],
[
1.4476139545440674,
-0.7499250173568726,
16.312259674072266
],
[
2.8760030269622803,
1.7462559938430786,
7.013138771057129
],
[
2.923551082611084,
1.6508020162582397,
16.26996421813965
],
[
2.9371039867401123,
-3.290757894515991,
7.056274890899658
],
[
2.9295310974121094,
-3.2827839851379395,
16.358896255493164
],
[
4.341493129730225,
-0.8203369975090027,
6.964757919311523
],
[
4.393147945404053,
-0.8077790141105652,
16.33968162536621
],
[
3.709505081176758,
-4.897586822509766,
0.048691000789403915
],
[
0.0981450006365776,
0.0037070000544190407,
9.378483772277832
],
[
5.211201190948486,
-2.464416980743408,
0.053732000291347504
],
[
5.147748947143555,
-2.449871063232422,
9.326069831848145
],
[
5.20935583114624,
2.523350954055786,
0.09196099638938904
],
[
5.166309833526611,
2.5437018871307373,
9.348641395568848
],
[
2.9128780364990234,
0.01526699960231781,
0.02789199911057949
],
[
2.921354055404663,
0.06499999761581421,
9.37349796295166
],
[
1.4426950216293335,
0.8961459994316101,
2.400947093963623
],
[
1.484848976135254,
0.8731520175933838,
11.645713806152344
],
[
2.951625108718872,
3.392508029937744,
2.3688690662384033
],
[
2.884860038757324,
3.406680107116699,
11.666648864746094
],
[
2.9371631145477295,
-1.624919056892395,
2.3511641025543213
],
[
2.945755958557129,
-1.549085021018982,
11.677202224731445
],
[
4.378686904907227,
0.8290460109710693,
2.3693220615386963
],
[
4.308259963989258,
0.8885539770126343,
11.69579792022705
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5529867754300304899453795787489460717265399153348635155101969321743581181748702216992634982390182008428096622092974451179864932095306292105994296842287774 | 1 | VASP | DFT-PBE | null | [
[
-0.5743765830993652,
0.06446730345487595,
0.133945494890213
],
[
-0.6321259140968323,
-0.14019617438316345,
-0.057282838970422745
],
[
-0.15339121222496033,
0.4489808976650238,
-0.009939700365066528
],
[
-0.07636590301990509,
0.4683974087238312,
0.010256200097501278
],
[
-0.1845874786376953,
-0.7080155611038208,
-0.2408476322889328
],
[
-0.24153515696525574,
-0.5322450399398804,
-0.1455247700214386
],
[
0.5888647437095642,
0.15038925409317017,
0.04619600996375084
],
[
0.5986811518669128,
0.12116505950689316,
0.20582571625709534
],
[
-0.41396990418434143,
-0.15950128436088562,
0.12755189836025238
],
[
-0.3817339539527893,
-0.43407589197158813,
0.08282586932182312
],
[
0.35849282145500183,
0.25110676884651184,
0.04244789853692055
],
[
0.3494579792022705,
0.49876976013183594,
0.08934792876243591
],
[
0.02498631924390793,
-0.4381740391254425,
-0.0325920395553112
],
[
-0.012110940180718899,
-0.3129011392593384,
-0.06341928988695145
],
[
0.3626282513141632,
0.018686920404434204,
0.13083793222904205
],
[
0.3366389870643616,
-0.08752518892288208,
-0.04832237958908081
],
[
-0.40051737427711487,
-0.05101798102259636,
0.05006188899278641
],
[
-0.6122050285339355,
0.08756901323795319,
-0.12000817060470581
],
[
-0.11388640850782394,
0.45170897245407104,
-0.17236624658107758
],
[
-0.19734612107276917,
0.48477903008461,
-0.10539089888334274
],
[
-0.2692111134529114,
-0.42916974425315857,
0.050661709159612656
],
[
-0.09987866878509521,
-0.5544348955154419,
0.218017116189003
],
[
0.4280543923377991,
0.09197241812944412,
0.08014938235282898
],
[
0.5765341520309448,
-0.02780541032552719,
-0.29189327359199524
],
[
-0.29916560649871826,
0.2838076949119568,
-0.1835872083902359
],
[
-0.5014299750328064,
0.4471059739589691,
0.1361544281244278
],
[
0.003219709964469075,
0.22198739647865295,
0.024623669683933258
],
[
0.006903320085257292,
0.30510270595550537,
0.052059948444366455
],
[
0.2861354351043701,
-0.4018980860710144,
0.07115107029676437
],
[
0.2889162003993988,
-0.6649340987205505,
-0.08553411066532135
],
[
0.367717444896698,
0.23084205389022827,
0.016157129779458046
],
[
0.5865822434425354,
0.31505513191223145,
-0.01156528014689684
]
]
| null | [
[
-26.04810905456543,
1.218229055404663,
0.08482000231742859
],
[
1.218229055404663,
-29.110532760620117,
0.10946200042963028
],
[
0.08482000231742859,
0.10946200042963028,
-24.835081100463867
]
]
| true | null | null | -111.055115 | null | 0.521504 | 0.770303 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:18:19 | 3807974497885251291406454787502160665554352945189706659573465876137480477572388453877225415891012443083631106903404921446495508017469497895445327699652472 | PO_3807974497885251291406454 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T960_1_mp-1183144_elastic_7"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 8111227535563919257648646575813033355666304831177648635762659213100122315158957451432566490762938190733729339956303568307686328307135941105000297855985568 | CO_8111227535563919257648646 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al64 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 64 | [
[
7.884712219238281,
0,
0
],
[
0,
5.519298076629639,
0
],
[
0,
0,
24.758792877197266
]
]
| [
[
0,
1.9711790084838867,
3.094849109649658
],
[
0,
1.9711790084838867,
15.474245071411133
],
[
0,
0.3942359983921051,
3.094849109649658
],
[
0,
0.3942359983921051,
15.474245071411133
],
[
3.9423561096191406,
1.9711790084838867,
3.094849109649658
],
[
3.9423561096191406,
1.9711790084838867,
15.474245071411133
],
[
3.9423561096191406,
0.3942359983921051,
3.094849109649658
],
[
3.9423561096191406,
0.3942359983921051,
15.474245071411133
],
[
1.9711780548095703,
0,
3.094849109649658
],
[
1.9711780548095703,
0,
15.474245071411133
],
[
1.9711780548095703,
3.9423580169677734,
3.094849109649658
],
[
1.9711780548095703,
3.9423580169677734,
15.474245071411133
],
[
5.913534164428711,
0,
3.094849109649658
],
[
5.913534164428711,
0,
15.474245071411133
],
[
5.913534164428711,
3.9423580169677734,
3.094849109649658
],
[
5.913534164428711,
3.9423580169677734,
15.474245071411133
],
[
1.9711780548095703,
1.9711790084838867,
1.2750530242919922
],
[
1.9711780548095703,
1.9711790084838867,
13.654449462890625
],
[
1.9711780548095703,
0.3942359983921051,
1.2750530242919922
],
[
1.9711780548095703,
0.3942359983921051,
13.654449462890625
],
[
5.913534164428711,
1.9711790084838867,
1.2750530242919922
],
[
5.913534164428711,
1.9711790084838867,
13.654449462890625
],
[
5.913534164428711,
0.3942359983921051,
1.2750530242919922
],
[
5.913534164428711,
0.3942359983921051,
13.654449462890625
],
[
0,
0,
4.9146199226379395
],
[
0,
0,
17.294015884399414
],
[
0,
3.9423580169677734,
4.9146199226379395
],
[
0,
3.9423580169677734,
17.294015884399414
],
[
3.9423561096191406,
0,
4.9146199226379395
],
[
3.9423561096191406,
0,
17.294015884399414
],
[
3.9423561096191406,
3.9423580169677734,
4.9146199226379395
],
[
3.9423561096191406,
3.9423580169677734,
17.294015884399414
],
[
1.9711780548095703,
0,
9.284546852111816
],
[
1.9711780548095703,
0,
21.663942337036133
],
[
1.9711780548095703,
3.9423580169677734,
9.284546852111816
],
[
1.9711780548095703,
3.9423580169677734,
21.663942337036133
],
[
5.913534164428711,
0,
9.284546852111816
],
[
5.913534164428711,
0,
21.663942337036133
],
[
5.913534164428711,
3.9423580169677734,
9.284546852111816
],
[
5.913534164428711,
3.9423580169677734,
21.663942337036133
],
[
0,
1.9711790084838867,
9.284546852111816
],
[
0,
1.9711790084838867,
21.663942337036133
],
[
0,
0.3942359983921051,
9.284546852111816
],
[
0,
0.3942359983921051,
21.663942337036133
],
[
3.9423561096191406,
1.9711790084838867,
9.284546852111816
],
[
3.9423561096191406,
1.9711790084838867,
21.663942337036133
],
[
3.9423561096191406,
0.3942359983921051,
9.284546852111816
],
[
3.9423561096191406,
0.3942359983921051,
21.663942337036133
],
[
0,
0,
7.46475076675415
],
[
0,
0,
19.844146728515625
],
[
0,
3.9423580169677734,
7.46475076675415
],
[
0,
3.9423580169677734,
19.844146728515625
],
[
3.9423561096191406,
0,
7.46475076675415
],
[
3.9423561096191406,
0,
19.844146728515625
],
[
3.9423561096191406,
3.9423580169677734,
7.46475076675415
],
[
3.9423561096191406,
3.9423580169677734,
19.844146728515625
],
[
1.9711780548095703,
1.9711790084838867,
11.104317665100098
],
[
1.9711780548095703,
1.9711790084838867,
23.483713150024414
],
[
1.9711780548095703,
0.3942359983921051,
11.104317665100098
],
[
1.9711780548095703,
0.3942359983921051,
23.483713150024414
],
[
5.913534164428711,
1.9711790084838867,
11.104317665100098
],
[
5.913534164428711,
1.9711790084838867,
23.483713150024414
],
[
5.913534164428711,
0.3942359983921051,
11.104317665100098
],
[
5.913534164428711,
0.3942359983921051,
23.483713150024414
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8548662938265168779004272421604992367065729657634100640002413609183903633025590163260639401356808654868262141247804886273018616620378424960672619355928146 | 1 | VASP | DFT-PBE | null | [
[
5.000000058430487e-8,
27.221914291381836,
0.6715728044509888
],
[
9.99999993922529e-9,
27.221912384033203,
0.6715733408927917
],
[
9.99999993922529e-9,
-23.336536407470703,
-12.208857536315918
],
[
5.000000058430487e-8,
-23.33653450012207,
-12.208855628967285
],
[
-1.999999987845058e-8,
27.221914291381836,
0.6715728044509888
],
[
0,
27.221912384033203,
0.6715733408927917
],
[
-5.000000058430487e-8,
-23.336536407470703,
-12.208857536315918
],
[
-2.999999892949745e-8,
-23.33653450012207,
-12.208855628967285
],
[
9.99999993922529e-9,
23.336877822875977,
12.207928657531738
],
[
9.99999993922529e-9,
23.336877822875977,
12.207929611206055
],
[
2.999999892949745e-8,
-27.22210693359375,
-0.6716534495353699
],
[
9.99999993922529e-9,
-27.222108840942383,
-0.6716530323028564
],
[
0,
23.336877822875977,
12.207928657531738
],
[
-1.999999987845058e-8,
23.336877822875977,
12.207929611206055
],
[
0,
-27.22210693359375,
-0.6716533303260803
],
[
0,
-27.222108840942383,
-0.6716529726982117
],
[
-9.99999993922529e-9,
28.385087966918945,
-0.02837315946817398
],
[
-1.999999987845058e-8,
28.385087966918945,
-0.028373219072818756
],
[
9.99999993922529e-9,
-26.56231117248535,
-11.638030052185059
],
[
-9.99999993922529e-9,
-26.56231117248535,
-11.638030052185059
],
[
-1.999999987845058e-8,
28.385087966918945,
-0.02837310917675495
],
[
-1.999999987845058e-8,
28.385087966918945,
-0.028373150154948235
],
[
0,
-26.56231117248535,
-11.638030052185059
],
[
-1.999999987845058e-8,
-26.56231117248535,
-11.638030052185059
],
[
0,
26.562177658081055,
11.638962745666504
],
[
0,
26.562179565429688,
11.638962745666504
],
[
9.99999993922529e-9,
-28.385229110717773,
0.02845088019967079
],
[
0,
-28.385229110717773,
0.02845033071935177
],
[
9.99999993922529e-9,
26.562177658081055,
11.638962745666504
],
[
0,
26.562179565429688,
11.638962745666504
],
[
0,
-28.385229110717773,
0.02845083922147751
],
[
9.99999993922529e-9,
-28.385229110717773,
0.028450390323996544
],
[
-1.999999987845058e-8,
23.336639404296875,
-12.208853721618652
],
[
1.999999987845058e-8,
23.336639404296875,
-12.208853721618652
],
[
-9.99999993922529e-9,
-27.222070693969727,
0.6715738773345947
],
[
0,
-27.222070693969727,
0.6715738773345947
],
[
-9.99999993922529e-9,
23.336639404296875,
-12.208853721618652
],
[
1.999999987845058e-8,
23.336639404296875,
-12.208854675292969
],
[
-2.999999892949745e-8,
-27.222070693969727,
0.67157381772995
],
[
-1.999999987845058e-8,
-27.222070693969727,
0.6715737581253052
],
[
9.99999993922529e-9,
27.221952438354492,
-0.6716524958610535
],
[
1.999999987845058e-8,
27.221952438354492,
-0.6716528534889221
],
[
2.999999892949745e-8,
-23.336774826049805,
12.207931518554688
],
[
5.99999978589949e-8,
-23.336774826049805,
12.207931518554688
],
[
-3.999999975690116e-8,
27.221952438354492,
-0.6716524958610535
],
[
-2.999999892949745e-8,
27.221952438354492,
-0.6716529130935669
],
[
-2.999999892949745e-8,
-23.336774826049805,
12.207931518554688
],
[
-5.99999978589949e-8,
-23.336774826049805,
12.207931518554688
],
[
9.99999993922529e-9,
26.562414169311523,
-11.638036727905273
],
[
-9.99999993922529e-9,
26.562416076660156,
-11.638036727905273
],
[
9.99999993922529e-9,
-28.3852596282959,
-0.028372079133987427
],
[
0,
-28.3852596282959,
-0.02837187983095646
],
[
3.999999975690116e-8,
26.562414169311523,
-11.638036727905273
],
[
-9.99999993922529e-9,
26.562416076660156,
-11.638036727905273
],
[
-9.99999993922529e-9,
-28.3852596282959,
-0.02837204933166504
],
[
-9.99999993922529e-9,
-28.3852596282959,
-0.028371920809149742
],
[
0,
28.38505744934082,
0.028450829908251762
],
[
-9.99999993922529e-9,
28.38505744934082,
0.028450990095734596
],
[
1.999999987845058e-8,
-26.562074661254883,
11.638955116271973
],
[
-2.999999892949745e-8,
-26.562074661254883,
11.638955116271973
],
[
9.99999993922529e-9,
28.38505744934082,
0.02845079079270363
],
[
-9.99999993922529e-9,
28.38505744934082,
0.02845091000199318
],
[
-9.99999993922529e-9,
-26.562074661254883,
11.638955116271973
],
[
1.999999987845058e-8,
-26.562074661254883,
11.638955116271973
]
]
| null | [
[
214.24826049804688,
0,
0
],
[
0,
1425.51025390625,
-0.000003000000106112566
],
[
0,
-0.000003000000106112566,
365.93994140625
]
]
| true | null | null | 149.449539 | null | 27.738193 | 29.000256 | {"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 | 2024-08-16T14:54:30 | 1034943786961860884058903596476644753368808517918072529141896967115490086448652446527103027327914371007770092651472902780817511417127458442448855502266656 | PO_1034943786961860884058903 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter1_8_mp-1239196_elastic_B222_dist03_3_6"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 6136867103564995379632943438560850439641975165476587798206756361081626847211040483374281380870457552134410566425732558384732784108995284492507565273029428 | CO_6136867103564995379632943 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al33 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 33 | [
[
8.077859878540039,
0,
0
],
[
0,
8.077859878540039,
0
],
[
0,
0,
8.077859878540039
]
]
| [
[
1.8788050413131714,
2.7832369804382324,
7.393487930297852
],
[
8.049904823303223,
2.0063180923461914,
2.0749399662017822
],
[
1.8989330530166626,
7.737919807434082,
2.448307991027832
],
[
4.178618907928467,
8.077428817749023,
8.017602920532227
],
[
5.998263835906982,
2.11735200881958,
0.09684299677610397
],
[
3.860795021057129,
1.6847690343856812,
2.2306599617004395
],
[
5.949934005737305,
7.838472843170166,
2.2001330852508545
],
[
8.02758502960205,
4.319656848907471,
8.020037651062012
],
[
2.146450996398926,
6.084953784942627,
0.012085000053048134
],
[
7.96012020111084,
5.944619178771973,
2.0763680934906006
],
[
1.8427369594573975,
3.8002400398254395,
1.8394659757614136
],
[
4.169586181640625,
3.819679021835327,
0.359934002161026
],
[
5.856630802154541,
5.9058427810668945,
0.11386500298976898
],
[
3.819601058959961,
5.973753929138184,
2.1680350303649902
],
[
6.164741039276123,
4.075100898742676,
2.1394948959350586
],
[
7.983558177947998,
0.13890300691127777,
4.05386209487915
],
[
1.9592180252075195,
1.9039069414138794,
4.113473892211914
],
[
7.875773906707764,
1.8930610418319702,
5.899866104125977
],
[
2.084630012512207,
0.2616809904575348,
6.1288251876831055
],
[
4.063595771789551,
7.990112781524658,
4.108410835266113
],
[
6.041974067687988,
2.0248119831085205,
3.852350950241089
],
[
4.096339225769043,
2.340791940689087,
6.1054229736328125
],
[
5.734686851501465,
0.1819629967212677,
5.915542125701904
],
[
0.14992600679397583,
4.019826889038086,
4.075613021850586
],
[
2.1866440773010254,
6.21488094329834,
4.168278217315674
],
[
0.15819600224494934,
6.106536865234375,
6.001068115234375
],
[
2.4588088989257812,
4.488529205322266,
5.944596767425537
],
[
3.9986588954925537,
3.8889479637145996,
3.9918110370635986
],
[
6.232585906982422,
6.136900901794434,
4.215588092803955
],
[
4.406660079956055,
6.285604000091553,
6.256001949310303
],
[
6.152038097381592,
4.230784893035889,
6.243886947631836
],
[
1.7338240146636963,
0.9190239906311035,
0.49039000272750854
],
[
7.745813846588135,
7.950358867645264,
8.00948429107666
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11940413322674426656841831100323033156186431462121813786104881180584490583912964634998712118269854073077256937740622903922511936766516388057178519089224719 | 1 | VASP | DFT-PBE | null | [
[
-0.22689256072044373,
0.9499878287315369,
-0.47973623871803284
],
[
-0.6525178551673889,
-0.3141934275627136,
-0.3361266255378723
],
[
-0.1867554932832718,
0.6515659093856812,
-0.5651469230651855
],
[
-0.10597358644008636,
0.5323842167854309,
1.0511640310287476
],
[
0.8111821413040161,
-0.7181337475776672,
-0.011646710336208344
],
[
0.14073233306407928,
0.4594830572605133,
-0.9635651111602783
],
[
0.08789391815662384,
0.4488426446914673,
-0.8207443356513977
],
[
-0.08410519361495972,
-0.28254416584968567,
0.24056796729564667
],
[
-0.1979885697364807,
0.25194913148880005,
0.22549715638160706
],
[
0.6630976796150208,
0.4754035174846649,
0.01705612987279892
],
[
0.6457374691963196,
0.4194572865962982,
0.4525756537914276
],
[
-0.8899616599082947,
0.6261959671974182,
-0.0833156630396843
],
[
0.7413046360015869,
0.6185404658317566,
1.2938919067382812
],
[
0.9713805317878723,
-0.4919765591621399,
-0.4516149163246155
],
[
-0.4166949391365051,
-0.20030149817466736,
0.19277295470237732
],
[
-0.06964036822319031,
-0.9968796372413635,
0.071981281042099
],
[
0.1505066454410553,
0.7512481212615967,
-0.026768270879983902
],
[
-0.18883240222930908,
0.8318842053413391,
0.8398463129997253
],
[
-0.014220340177416801,
-0.790195107460022,
-0.25527626276016235
],
[
-0.3380699157714844,
0.20486927032470703,
-0.051964230835437775
],
[
-0.3005884885787964,
0.16358859837055206,
0.5637251138687134
],
[
0.4140707552433014,
-0.6158758997917175,
-0.2010991871356964
],
[
2.1163034439086914,
1.2194314002990723,
0.5901954174041748
],
[
-0.041115909814834595,
0.06959208846092224,
0.2936645448207855
],
[
-0.6335039138793945,
-1.4357256889343262,
1.2933340072631836
],
[
0.0029855000320822,
0.4118996858596802,
0.09297110885381699
],
[
-0.1851946860551834,
0.8555136322975159,
-0.5066435933113098
],
[
0.48560798168182373,
0.5036957859992981,
-0.8311286568641663
],
[
-0.434539258480072,
-0.6719990968704224,
-0.1549447923898697
],
[
-1.823362112045288,
-1.5437246561050415,
-1.1897220611572266
],
[
-0.21149607002735138,
-0.7326567769050598,
-1.069945216178894
],
[
1.1930371522903442,
-1.0176936388015747,
0.9836800694465637
],
[
-1.4223614931106567,
-0.6335783004760742,
-0.20357100665569305
]
]
| null | [
[
23.372312545776367,
2.504688024520874,
-0.7792999744415283
],
[
2.504688024520874,
31.881925582885742,
-11.561690330505371
],
[
-0.7792999744415283,
-11.561690330505371,
33.044593811035156
]
]
| true | null | null | -116.91787 | null | 1.064624 | 2.668927 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:19:33 | 3413920456610158424210877999529333022610208979611606389905478350669844672472698381240663303993003632905289719168673256127124518887989501058725675105078992 | PO_3413920456610158424210877 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T960_0_mp-134_interstitials_FCC2_db111_10"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 6070788655848883677197347143197769196470350797460259154999215458402988374472474302508526083574065245146467124458363729985208657062309208417396053327627539 | CO_6070788655848883677197347 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
2.6000030040740967,
-4.5033369064331055,
0
],
[
2.6000030040740967,
4.5033369064331055,
0
],
[
0,
0,
16.920513153076172
]
]
| [
[
0.21203500032424927,
0.03574699908494949,
4.714056968688965
],
[
0.2555980086326599,
0.055351998656988144,
13.775571823120117
],
[
1.4964699745178223,
2.353656053543091,
4.715527057647705
],
[
1.5067479610443115,
2.3656721115112305,
13.76391315460205
],
[
1.5003780126571655,
-2.2795650959014893,
4.726858139038086
],
[
1.5153510570526123,
-2.2467589378356934,
13.83427906036377
],
[
2.748872995376587,
0.04786499962210655,
4.727835178375244
],
[
2.7616710662841797,
0.07066600024700165,
13.84389591217041
],
[
1.6161730289459229,
-0.782168984413147,
6.9948410987854
],
[
1.5607850551605225,
-0.8085330128669739,
15.687049865722656
],
[
2.871591091156006,
1.5372190475463867,
7.047760963439941
],
[
2.7903261184692383,
1.604112982749939,
15.67554759979248
],
[
2.90665602684021,
-3.066107988357544,
7.004806041717529
],
[
2.9634571075439453,
-3.058682918548584,
15.632282257080078
],
[
4.1783528327941895,
-0.7549930214881897,
7.028776168823242
],
[
4.150485038757324,
-0.6725010275840759,
15.641368865966797
],
[
0.24482299387454987,
-0.016932999715209007,
0.7059839963912964
],
[
0.2217469960451126,
0.036727000027894974,
9.343531608581543
],
[
1.4995490312576294,
2.3650450706481934,
0.7155799865722656
],
[
1.4852969646453857,
2.3606410026550293,
9.33736801147461
],
[
1.6079449653625488,
-2.32346510887146,
0.6845359802246094
],
[
1.5059889554977417,
-2.2600929737091064,
9.334052085876465
],
[
2.8516299724578857,
0.06541299819946289,
0.6932340264320374
],
[
2.763637065887451,
0.05992899835109711,
9.300740242004395
],
[
1.621772050857544,
0.8667960166931152,
2.5348010063171387
],
[
1.6643470525741577,
0.8902720212936401,
11.637127876281738
],
[
2.9020071029663086,
3.121575117111206,
2.5950400829315186
],
[
2.929558038711548,
3.1856589317321777,
11.678983688354492
],
[
2.8459560871124268,
-1.4285119771957397,
2.5884530544281006
],
[
2.8978729248046875,
-1.4262490272521973,
11.645577430725098
],
[
4.158021926879883,
0.8434100151062012,
2.597856044769287
],
[
4.208208084106445,
0.8688939809799194,
11.684720993041992
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6033485324511267430459595684260437804757053053423354822505842532138264836417298817899937434361926345667005653811971824374573677335094016041508017966582115 | 1 | VASP | DFT-PBE | null | [
[
0.09955480694770813,
0.08678848296403885,
0.8211579918861389
],
[
-0.08510927110910416,
-0.21461446583271027,
-2.4032928943634033
],
[
0.1038651391863823,
-0.48277515172958374,
0.7991619110107422
],
[
0.23837721347808838,
-0.13004930317401886,
-2.4198319911956787
],
[
0.06420145183801651,
0.5694763660430908,
0.951903223991394
],
[
0.3223678171634674,
0.09071532636880875,
-2.7687411308288574
],
[
0.35923051834106445,
-0.004181580152362585,
0.7740635275840759
],
[
0.5011774897575378,
-0.00667004007846117,
-2.8964667320251465
],
[
-0.24502089619636536,
0.07474847882986069,
0.19119541347026825
],
[
0.1433645337820053,
0.4979299008846283,
1.0692731142044067
],
[
0.07228615134954453,
-0.3377816677093506,
-0.13416971266269684
],
[
0.5614965558052063,
-0.5725481510162354,
1.092688798904419
],
[
-0.24605582654476166,
0.47427496314048767,
0.15389607846736908
],
[
-0.9774740934371948,
0.7464673519134521,
1.530790090560913
],
[
-0.08451677858829498,
0.1608162820339203,
-0.028787389397621155
],
[
-0.2514250874519348,
0.08582054078578949,
1.1089798212051392
],
[
0.5531843304634094,
0.42170450091362,
-0.9047101140022278
],
[
-0.023761149495840073,
0.0948583334684372,
0.005064080003648996
],
[
0.6894198656082153,
-0.4076823592185974,
-1.1472324132919312
],
[
0.21776346862316132,
-0.4520852863788605,
0.028333690017461777
],
[
-0.5054927468299866,
0.9974505305290222,
-0.786096453666687
],
[
0.013200339861214161,
0.4386356472969055,
0.07912787795066833
],
[
-0.25482600927352905,
-0.18671084940433502,
-1.057276964187622
],
[
0.3065434396266937,
-0.08141110837459564,
0.18054313957691193
],
[
-0.7623505592346191,
-0.18558554351329803,
2.8962414264678955
],
[
-0.3529207706451416,
-0.11887021362781525,
-0.8555939197540283
],
[
-0.18590694665908813,
-0.6203310489654541,
2.063147783279419
],
[
-0.16586442291736603,
-0.7017325162887573,
-1.1679099798202515
],
[
-0.041208550333976746,
0.1610061377286911,
2.374985933303833
],
[
-0.07375828176736832,
0.44479426741600037,
-0.8270326256752014
],
[
0.20247508585453033,
-0.6502827405929565,
2.342871904373169
],
[
-0.19284668564796448,
-0.19218388199806213,
-1.0662720203399658
]
]
| null | [
[
108.5440444946289,
0.31729501485824585,
-0.3849940001964569
],
[
0.31729501485824585,
111.50355529785156,
-0.011183000169694424
],
[
-0.3849940001964569,
-0.011183000169694424,
123.75725555419922
]
]
| true | null | null | -101.325974 | null | 1.317035 | 3.000639 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:39:26 | 13064857990532491948928587445091416746654237509026723004805308964675060456804967166039914654219580703928973893398944103229646234713490741932586018299471871 | PO_1306485799053249194892858 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T960_1_mp-1183144_elastic_5"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 3057737262580942099172980457557488364401168856790294324944689160763300503428875936838798941159879741097012758590364456382276819618240525502799931054930132 | CO_3057737262580942099172980 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al16 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 16 | [
[
8.373299598693848,
0,
0
],
[
0,
6.440999984741211,
0
],
[
0,
0,
6.440999984741211
]
]
| [
[
1.0411280393600464,
6.307548999786377,
0.8216530084609985
],
[
0.0942159965634346,
4.972805976867676,
4.802873134613037
],
[
7.49964714050293,
0.7830320000648499,
5.931324005126953
],
[
6.528083801269531,
4.7562150955200195,
0.19171300530433655
],
[
2.880096912384033,
1.547340989112854,
2.424031972885132
],
[
2.674381971359253,
5.485587120056152,
2.9003050327301025
],
[
5.283234119415283,
0.8982679843902588,
1.2967790365219116
],
[
4.118432998657227,
3.984744071960449,
1.5317729711532593
],
[
1.2133159637451172,
3.4852640628814697,
1.0951370000839233
],
[
0.14606699347496033,
0.8391849994659424,
3.1106810569763184
],
[
0.8585060238838196,
2.5174388885498047,
5.0813889503479
],
[
2.6980109214782715,
0.6918150186538696,
5.461852073669434
],
[
6.71157693862915,
3.4039719104766846,
2.801964044570923
],
[
5.04858922958374,
1.94548499584198,
4.872990131378174
],
[
5.360319137573242,
5.467411041259766,
3.7108209133148193
],
[
3.2369918823242188,
4.44188117980957,
5.4927239418029785
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6986024625571711185326072069178387371433685733050130284630092865148130048068084967913341309350226580284439821828351773721502009978054353904858689102985562 | 1 | VASP | DFT-PBE | null | [
[
0.42925822734832764,
-0.6511946320533752,
0.5090834498405457
],
[
0.1972992867231369,
0.2566448450088501,
-0.7177727222442627
],
[
-1.3833059072494507,
0.460968941450119,
-0.34577956795692444
],
[
-0.40156668424606323,
-0.2583933472633362,
0.3800875246524811
],
[
-0.1491296887397766,
0.84544837474823,
0.07541949301958084
],
[
-0.9621826410293579,
-0.12968237698078156,
0.9801980257034302
],
[
0.21985745429992676,
0.026345010846853256,
-0.009636349976062775
],
[
0.8030635118484497,
-0.9279963374137878,
-0.3460114896297455
],
[
-0.05450865998864174,
0.1590956747531891,
0.5151950120925903
],
[
-0.4231702983379364,
0.11992807686328888,
0.17879368364810944
],
[
0.238714337348938,
0.4521002769470215,
-0.4165365993976593
],
[
0.8303852677345276,
0.05659525841474533,
-0.585198163986206
],
[
0.44422367215156555,
-0.6656509041786194,
-0.22784024477005005
],
[
0.2546862065792084,
0.12292779982089996,
-0.15556512773036957
],
[
0.038576990365982056,
0.44237715005874634,
0.34971654415130615
],
[
-0.08219943195581436,
-0.3094395101070404,
-0.18417860567569733
]
]
| null | [
[
-10.155433654785156,
-2.20066499710083,
-1.730046033859253
],
[
-2.20066499710083,
-7.417244911193848,
0.6462069749832153
],
[
-1.730046033859253,
0.6462069749832153,
-8.76614761352539
]
]
| true | null | null | -54.125275 | null | 0.771804 | 1.49853 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:11:06 | 6045608937812243803506817727348959689431772841379985635185633866475187912030900469642069542271583626197771233320239601154064975990243080408563880010515990 | PO_6045608937812243803506817 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter1_2_mp-998860_elastic_B222_dist03_0_6"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 13155525199460414691433621566799523463167914654727157870451106171791160177204839073054425636462139887453806788565379568663406922846905860100297750863653199 | CO_1315552519946041469143362 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al64 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 64 | [
[
7.175087928771973,
0,
0
],
[
0,
7.884712219238281,
0
],
[
0,
0,
24.758792877197266
]
]
| [
[
0.3679400086402893,
2.002890110015869,
3.2105050086975098
],
[
0.4195460081100464,
1.9796589612960815,
15.667488098144531
],
[
0.2383520007133484,
5.980867862701416,
3.4163150787353516
],
[
0.30587100982666016,
5.928389072418213,
15.692890167236328
],
[
3.91251802444458,
1.9038430452346802,
3.0636000633239746
],
[
3.9959468841552734,
2.055612087249756,
15.439032554626465
],
[
3.92922306060791,
5.941592216491699,
3.1004209518432617
],
[
3.815438985824585,
5.887266159057617,
15.548259735107422
],
[
1.9249449968338013,
7.869668960571289,
3.067362070083618
],
[
1.985630989074707,
7.647892951965332,
15.476844787597656
],
[
2.0157079696655273,
3.8947811126708984,
3.1324100494384766
],
[
2.1059999465942383,
3.956512928009033,
15.472917556762695
],
[
5.598024845123291,
7.876338005065918,
2.730703115463257
],
[
5.58886194229126,
0.0014720000326633453,
15.210770606994629
],
[
5.6635260581970215,
3.9133200645446777,
2.8598039150238037
],
[
5.5501837730407715,
4.105433940887451,
15.336479187011719
],
[
1.9992120265960693,
1.8901129961013794,
1.1240689754486084
],
[
1.9917739629745483,
1.774364948272705,
13.72430419921875
],
[
1.80022394657135,
5.8155198097229,
1.3235900402069092
],
[
2.1081840991973877,
5.729787826538086,
13.669265747070312
],
[
5.622252941131592,
1.9122200012207031,
1.1747130155563354
],
[
5.725193977355957,
2.1043050289154053,
13.592872619628906
],
[
5.787638187408447,
5.772079944610596,
1.1716279983520508
],
[
5.689490795135498,
6.042686939239502,
13.513036727905273
],
[
7.087045192718506,
0.18052299320697784,
5.03509521484375
],
[
0.2072030007839203,
0.10617099702358246,
17.316207885742188
],
[
0.19774100184440613,
3.994112014770508,
5.016221046447754
],
[
0.20993299782276154,
3.9758570194244385,
17.350488662719727
],
[
3.980541944503784,
0.026681000366806984,
4.887794017791748
],
[
3.893312931060791,
0.052361998707056046,
17.28919219970703
],
[
3.974100112915039,
3.9093570709228516,
4.9409990310668945
],
[
3.987945079803467,
3.984600067138672,
17.303571701049805
],
[
2.0514419078826904,
0.1918109953403473,
9.318147659301758
],
[
1.9337849617004395,
0.015003000386059284,
21.57586669921875
],
[
1.973106026649475,
4.090693950653076,
9.420385360717773
],
[
2.0490880012512207,
3.815152883529663,
21.71178436279297
],
[
5.60113000869751,
7.875160217285156,
9.595685005187988
],
[
5.637842178344727,
0.025846000760793686,
21.941789627075195
],
[
5.701878070831299,
3.9100050926208496,
9.52661418914795
],
[
5.547153949737549,
3.843561887741089,
21.81068229675293
],
[
0.3287310004234314,
2.0035400390625,
9.003260612487793
],
[
0.3513979911804199,
1.909906029701233,
21.326900482177734
],
[
0.2596609890460968,
5.929911136627197,
9.138964653015137
],
[
0.34352999925613403,
5.851321220397949,
21.434322357177734
],
[
4.088891983032227,
1.997810959815979,
9.279487609863281
],
[
3.87965989112854,
1.9856359958648682,
21.83869743347168
],
[
3.937674045562744,
5.950564861297607,
9.344880104064941
],
[
3.816112995147705,
6.102728843688965,
21.68017578125
],
[
0.10193800181150436,
0.05502000078558922,
7.400812149047852
],
[
0.043623000383377075,
7.692724227905273,
19.627891540527344
],
[
0.15543299913406372,
3.867180109024048,
7.340073108673096
],
[
0.14821399748325348,
4.0799241065979,
19.69649314880371
],
[
3.9397449493408203,
7.803590774536133,
7.418169975280762
],
[
3.8540520668029785,
0.06999699771404266,
19.851320266723633
],
[
3.8837809562683105,
4.023983001708984,
7.536087989807129
],
[
3.959709882736206,
3.8808600902557373,
19.829322814941406
],
[
2.1211040019989014,
2.160757064819336,
11.107391357421875
],
[
1.9452099800109863,
1.8510819673538208,
23.412776947021484
],
[
2.01399302482605,
5.978030204772949,
11.088190078735352
],
[
1.9823659658432007,
5.894918918609619,
23.520158767700195
],
[
5.904576778411865,
1.8436410427093506,
11.258956909179688
],
[
5.682333946228027,
1.9925960302352905,
23.59935760498047
],
[
5.66212797164917,
5.850554943084717,
11.208646774291992
],
[
5.829376220703125,
5.781567096710205,
23.578805923461914
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2354599668974193208309267318135176394538710219051913431255423201285297512888033478344876194627230744609453449393649605614278083730897654864994762288586626 | 1 | VASP | DFT-PBE | null | [
[
-0.9045047163963318,
-0.1489628404378891,
-0.06357304751873016
],
[
-0.9403365254402161,
0.22813087701797485,
-0.10998661816120148
],
[
-0.3469040095806122,
-0.241796612739563,
-0.12829424440860748
],
[
-1.0066001415252686,
-0.6796467304229736,
-0.48918020725250244
],
[
-0.8576092720031738,
0.47461026906967163,
0.41158971190452576
],
[
-0.825574517250061,
-0.5194381475448608,
0.6821007132530212
],
[
-0.67230623960495,
-0.48026326298713684,
0.05318272113800049
],
[
0.5688731074333191,
0.724362850189209,
0.2190801352262497
],
[
0.7145379185676575,
-0.01034149993211031,
0.010028059594333172
],
[
0.7933862805366516,
1.6215506792068481,
-0.3846820592880249
],
[
0.6696240901947021,
0.4781724512577057,
-0.45083850622177124
],
[
-0.2910071015357971,
-0.648861825466156,
-0.03252638131380081
],
[
0.5920107364654541,
-0.3914494514465332,
0.5758782029151917
],
[
0.426095187664032,
0.34075814485549927,
0.5327997803688049
],
[
0.07207264006137848,
-0.24355028569698334,
0.5590627789497375
],
[
1.3807780742645264,
-0.43785929679870605,
-0.4546515643596649
],
[
0.08896142989397049,
0.1193009465932846,
1.067008376121521
],
[
0.25533899664878845,
0.21828047931194305,
-0.8975101709365845
],
[
0.2043180614709854,
0.11475659906864166,
-0.0542474091053009
],
[
-0.44699740409851074,
0.30171018838882446,
-0.7452216148376465
],
[
0.4017433524131775,
0.48994454741477966,
1.0520232915878296
],
[
0.41377338767051697,
0.20962613821029663,
1.27919340133667
],
[
0.15704521536827087,
0.32174891233444214,
1.3407753705978394
],
[
0.12291862070560455,
-0.26822084188461304,
2.121861457824707
],
[
-0.10418245196342468,
0.018210019916296005,
-1.58955717086792
],
[
-0.2817506194114685,
-0.10410232096910477,
-1.173987865447998
],
[
-0.23045383393764496,
-0.2621963620185852,
-1.6953461170196533
],
[
-0.12838856875896454,
-0.2563108205795288,
-1.4049873352050781
],
[
-0.0017565999878570437,
-0.07204821705818176,
-0.25770488381385803
],
[
0.17063845694065094,
0.10200431197881699,
-0.09081599861383438
],
[
0.09185416251420975,
0.01519025955349207,
-0.07147803157567978
],
[
-0.15382428467273712,
-0.2551361620426178,
0.4372922480106354
],
[
0.44475600123405457,
-0.8898560404777527,
0.06918901205062866
],
[
0.31033119559288025,
-0.38852980732917786,
0.29640525579452515
],
[
0.5225719809532166,
-0.7914330363273621,
-0.6385866403579712
],
[
0.10424134135246277,
1.0037455558776855,
-0.06246865913271904
],
[
0.6778466701507568,
-0.27405309677124023,
-0.6014270186424255
],
[
0.5680793523788452,
-0.23717543482780457,
-0.4225575029850006
],
[
0.279612272977829,
0.2188534140586853,
-0.13963747024536133
],
[
0.9506770372390747,
0.9854239225387573,
-0.05397868901491165
],
[
-0.3165953457355499,
0.13532531261444092,
0.8902892470359802
],
[
-1.235593318939209,
0.4299297034740448,
-0.13289883732795715
],
[
-0.3159221112728119,
0.5237479209899902,
-0.30290043354034424
],
[
-0.47347694635391235,
0.08867330104112625,
0.6930046677589417
],
[
-1.0900744199752808,
-0.0045666201040148735,
-0.3126448094844818
],
[
-0.32149821519851685,
-0.7513734698295593,
-1.190010905265808
],
[
-0.6059275269508362,
-0.17982730269432068,
-0.6559942960739136
],
[
0.2225061058998108,
-1.307088851928711,
-0.1440584659576416
],
[
0.06531540304422379,
-0.46739768981933594,
1.2546107769012451
],
[
-0.352431058883667,
0.022217709571123123,
2.0377628803253174
],
[
-0.04460886865854263,
0.4949228763580322,
1.859784722328186
],
[
-0.1671709269285202,
-0.5693262219429016,
1.5114911794662476
],
[
0.08145284652709961,
0.16330194473266602,
0.5392675399780273
],
[
0.48914018273353577,
0.2617100477218628,
-0.054676078259944916
],
[
0.07475589960813522,
-0.06561452895402908,
-0.207002192735672
],
[
-0.2552277147769928,
0.13961191475391388,
0.23189005255699158
],
[
-0.17055974900722504,
-0.2818763256072998,
0.46879398822784424
],
[
-0.5749894380569458,
-0.005415219813585281,
0.23654383420944214
],
[
-0.12671810388565063,
0.5340542197227478,
0.6956881284713745
],
[
-0.13833993673324585,
0.01196691021323204,
-0.08336347341537476
],
[
0.2906635105609894,
0.34689071774482727,
-1.4053975343704224
],
[
0.79078608751297,
0.10146602243185043,
-1.3733290433883667
],
[
0.36508509516716003,
-0.16167990863323212,
-1.4111285209655762
],
[
0.01955156959593296,
0.15506955981254578,
-1.8398956060409546
]
]
| null | [
[
42.639766693115234,
0.8209859728813171,
-3.3337790966033936
],
[
0.8209859728813171,
54.78657913208008,
-2.955069065093994
],
[
-3.3337790966033936,
-2.955069065093994,
28.298906326293945
]
]
| true | null | null | -214.122849 | null | 1.018891 | 2.142276 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:30:52 | 1454344633902166392790678714535937471473644595438746754283595548534185618368913735904839455755064503623849731448008298760438941673680834218689081931065383 | PO_1454344633902166392790678 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter0_T960_8_mp-1239196_elastic_10"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 12567232511121416270184760109653519662863743581604298931508958767679891360673458590578032856932480760199854452576179275491365809864805825596265248872721926 | CO_1256723251112141627018476 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
7.350852966308594,
0,
0
],
[
0,
7.350852966308594,
0
],
[
0,
0,
8.077859878540039
]
]
| [
[
0.2799080014228821,
0.3315899968147278,
0.03198700025677681
],
[
0.3650670051574707,
0.3156859874725342,
4.064706802368164
],
[
0.19120199978351593,
4.113708972930908,
0.05121200159192085
],
[
0.22471599280834198,
4.09821891784668,
4.127139091491699
],
[
4.068718910217285,
0.22534799575805664,
0.05963800102472305
],
[
4.087677001953125,
0.27821800112724304,
4.0703558921813965
],
[
4.061999797821045,
4.101318836212158,
0.0835840031504631
],
[
4.032079219818115,
4.058568954467773,
4.130719184875488
],
[
0.18038800358772278,
2.0700979232788086,
2.0673229694366455
],
[
0.18806500732898712,
2.0168490409851074,
6.118247032165527
],
[
0.2909959852695465,
5.8018388748168945,
2.0747439861297607
],
[
0.3189780116081238,
5.8690080642700195,
6.125877857208252
],
[
4.062455177307129,
2.0557351112365723,
1.9996140003204346
],
[
4.069083213806152,
2.109133005142212,
6.0934319496154785
],
[
4.0880608558654785,
5.905249118804932,
2.07029390335083
],
[
4.059854030609131,
6.006319046020508,
6.1369948387146
],
[
2.0777359008789062,
0.17231300473213196,
2.003408908843994
],
[
2.0917720794677734,
0.18445999920368195,
6.162468910217285
],
[
2.005086898803711,
4.022211074829102,
2.0879149436950684
],
[
2.1469309329986572,
4.020785808563232,
6.145427227020264
],
[
5.830067157745361,
0.290010005235672,
2.066706895828247
],
[
5.82953405380249,
0.3121669888496399,
6.0749311447143555
],
[
5.923112869262695,
4.0173258781433105,
2.0769920349121094
],
[
5.907505989074707,
4.095582962036133,
6.091477870941162
],
[
1.9923429489135742,
2.1499500274658203,
0.0058650001883506775
],
[
2.1069960594177246,
2.1354050636291504,
4.0286760330200195
],
[
2.0968410968780518,
5.904959201812744,
0.06727000325918198
],
[
2.129673957824707,
5.952147960662842,
4.107479095458984
],
[
5.918604850769043,
2.1347150802612305,
0.05693500116467476
],
[
5.940780162811279,
2.12150502204895,
4.099029064178467
],
[
5.8309431076049805,
5.846005916595459,
0.059588998556137085
],
[
5.841571807861328,
5.85557222366333,
4.079491138458252
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3935849554366836334096119501581307689287726901921844157126364016544994807353959410070093852269248108410172125811418224240139557445794484319219939167316034 | 1 | VASP | DFT-PBE | null | [
[
-0.12029880285263062,
-0.6140924692153931,
0.24127906560897827
],
[
-0.5426810383796692,
-0.11938983201980591,
0.0638774111866951
],
[
1.250312328338623,
-1.0045113563537598,
-0.19762343168258667
],
[
1.27183997631073,
-0.8367932438850403,
0.015379020012915134
],
[
-0.8602171540260315,
1.3906923532485962,
-0.03123980015516281
],
[
-0.9440487623214722,
0.9292426705360413,
-0.03853645920753479
],
[
-0.8705719113349915,
-1.0595208406448364,
-0.13900728523731232
],
[
-0.5061575770378113,
-0.5617614984512329,
-0.2690361440181732
],
[
1.4749279022216797,
0.5718557834625244,
0.001311530009843409
],
[
1.4582722187042236,
1.4712982177734375,
-0.2601306140422821
],
[
-0.24675428867340088,
0.6186751127243042,
0.053771670907735825
],
[
-0.24307003617286682,
-0.254986435174942,
-0.12141527235507965
],
[
-1.0059010982513428,
1.0147004127502441,
0.25505927205085754
],
[
-0.8226647973060608,
0.5735949873924255,
0.19368113577365875
],
[
-1.044530987739563,
-1.173112154006958,
0.2179165631532669
],
[
-0.6620862483978271,
-1.8266637325286865,
-0.29109320044517517
],
[
0.7421226501464844,
1.5238838195800781,
0.34504711627960205
],
[
0.7194453477859497,
1.8362836837768555,
-0.31912878155708313
],
[
1.3103971481323242,
-0.6121452450752258,
-0.09244316071271896
],
[
0.1906847506761551,
-0.317510187625885,
-0.18862909078598022
],
[
0.4204290211200714,
-0.10981085151433945,
0.020279550924897194
],
[
0.2383173555135727,
-0.22992494702339172,
0.1573345959186554
],
[
-1.2572259902954102,
-0.4445950984954834,
0.1721903383731842
],
[
-0.9994452595710754,
-0.7806084752082825,
0.20600052177906036
],
[
1.2644093036651611,
0.4491979479789734,
0.2806077301502228
],
[
0.5864496827125549,
0.37518519163131714,
0.26753219962120056
],
[
0.5193153619766235,
-1.115349292755127,
-0.07676947861909866
],
[
0.6687171459197998,
-1.2894271612167358,
-0.09716477990150452
],
[
-1.1973284482955933,
0.48135173320770264,
-0.21121400594711304
],
[
-1.0906562805175781,
0.5225138664245605,
-0.13126695156097412
],
[
0.23167116940021515,
0.40943920612335205,
-0.0946003869175911
],
[
0.06648611277341843,
0.1822592169046402,
0.06797928363084793
]
]
| null | [
[
83.10438537597656,
0.7956910133361816,
-0.06443200260400772
],
[
0.7956910133361816,
84.26802062988281,
0.3049899935722351
],
[
-0.06443200260400772,
0.3049899935722351,
42.024803161621094
]
]
| true | null | null | -110.694443 | null | 1.165067 | 2.087808 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:42:30 | 9452416254240472042862332096132920751328044714213468983555743372539544415412997829320049132946240842665740985427900094282464435617028160211411724960384065 | PO_9452416254240472042862332 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T960_0_mp-134_elastic_6"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 772197381337461296540366195603405357584216165820108235508421802887443185839503122804314582924214365543915973607821027296621064709828176992986820409648615 | CO_7721973813374612965403661 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al64 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 64 | [
[
7.175087928771973,
0,
0
],
[
0,
7.175087928771973,
0
],
[
0,
0,
22.530500411987305
]
]
| [
[
0.2701210081577301,
1.983299970626831,
3.245227098464966
],
[
0.06098699942231178,
1.976181983947754,
15.52212905883789
],
[
0.2997390031814575,
5.82282018661499,
3.1961750984191895
],
[
0.12881000339984894,
5.785332202911377,
15.482171058654785
],
[
3.895303964614868,
1.9762279987335205,
3.1418309211730957
],
[
3.940062999725342,
1.9766570329666138,
15.481637954711914
],
[
3.8908369541168213,
5.876938819885254,
3.1008200645446777
],
[
3.9375500679016113,
5.852697849273682,
15.442158699035645
],
[
1.98300302028656,
0.26299598813056946,
3.249764919281006
],
[
1.9759620428085327,
0.05766399949789047,
15.522690773010254
],
[
1.9770690202713013,
3.89845609664917,
3.144284963607788
],
[
1.9768420457839966,
3.939579963684082,
15.482196807861328
],
[
5.821949005126953,
0.29695001244544983,
3.1915640830993652
],
[
5.78502082824707,
0.1285640001296997,
15.481802940368652
],
[
5.877773761749268,
3.8931150436401367,
3.100214958190918
],
[
5.852556228637695,
3.9401040077209473,
15.442569732666016
],
[
2.017822027206421,
2.0162301063537598,
2.6279048919677734
],
[
1.9719040393829346,
1.9704680442810059,
13.661840438842773
],
[
2.0248830318450928,
5.654287815093994,
2.501796007156372
],
[
1.974547028541565,
5.886721134185791,
13.627936363220215
],
[
5.653045177459717,
2.029167890548706,
2.5389559268951416
],
[
5.887555122375488,
1.9741690158843994,
13.627496719360352
],
[
5.658275127410889,
5.656819820404053,
2.5287129878997803
],
[
5.888833999633789,
5.890717029571533,
13.603808403015137
],
[
0.01806499995291233,
0.021764000877738,
4.985180854797363
],
[
0.02295299991965294,
0.023249000310897827,
17.365507125854492
],
[
0.025321999564766884,
3.944749116897583,
4.956729888916016
],
[
0.024428000673651695,
3.9422709941864014,
17.342546463012695
],
[
3.9448440074920654,
0.025226999074220657,
4.956940174102783
],
[
3.9412269592285156,
0.024159999564290047,
17.343238830566406
],
[
3.9447340965270996,
3.9442250728607178,
4.915596961975098
],
[
3.943753957748413,
3.943887948989868,
17.307863235473633
],
[
1.975003957748413,
0.05914900079369545,
9.24404239654541
],
[
1.9823349714279175,
0.26263800263404846,
21.506826400756836
],
[
1.9744319915771484,
3.9416251182556152,
9.283740043640137
],
[
1.9778259992599487,
3.899359941482544,
21.614755630493164
],
[
5.7875800132751465,
0.12890499830245972,
9.282696723937988
],
[
5.822999000549316,
0.2988699972629547,
21.56683921813965
],
[
5.858850955963135,
3.938502073287964,
9.320574760437012
],
[
5.876161098480225,
3.891803026199341,
21.65671157836914
],
[
0.05693800002336502,
1.9749699831008911,
9.24317455291748
],
[
0.26854199171066284,
1.981335997581482,
21.5102596282959
],
[
0.12777499854564667,
5.7868452072143555,
9.283123016357422
],
[
0.3023790121078491,
5.821791172027588,
21.56395721435547
],
[
3.941396951675415,
1.974511981010437,
9.282662391662598
],
[
3.8960509300231934,
1.9777710437774658,
21.617944717407227
],
[
3.9385480880737305,
5.857891082763672,
9.320501327514648
],
[
3.8902220726013184,
5.878766059875488,
21.656888961791992
],
[
0.019255999475717545,
0.020806999877095222,
7.389584064483643
],
[
0.019493000581860542,
0.018908999860286713,
19.765993118286133
],
[
0.020573999732732773,
3.941865921020508,
7.407732963562012
],
[
0.02403699979186058,
3.945667028427124,
19.79467010498047
],
[
3.9421679973602295,
0.020163999870419502,
7.407421112060547
],
[
3.9436581134796143,
0.02426699921488762,
19.794578552246094
],
[
3.9438090324401855,
3.9450080394744873,
7.439702987670898
],
[
3.945202112197876,
3.9442269802093506,
19.835783004760742
],
[
1.9706499576568604,
1.9708629846572876,
11.109734535217285
],
[
2.0175130367279053,
2.01648211479187,
22.118009567260742
],
[
1.97114098072052,
5.891139984130859,
11.142334938049316
],
[
2.027127981185913,
5.655335903167725,
22.257205963134766
],
[
5.892052173614502,
1.9698599576950073,
11.14316177368164
],
[
5.6537251472473145,
2.0298380851745605,
22.221702575683594
],
[
5.8921308517456055,
5.891931056976318,
11.164487838745117
],
[
5.657732963562012,
5.656289100646973,
22.214853286743164
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10868145772846575252106903537971340919947338508926910689401478099408631459685594156257156892083027098829967959732204708459325060720557202243056918328628561 | 1 | VASP | DFT-PBE | null | [
[
-1.83712637424469,
0.6872342228889465,
7.127331256866455
],
[
2.868978977203369,
0.3968355357646942,
1.7465606927871704
],
[
-1.7737280130386353,
-1.462694764137268,
5.098365306854248
],
[
3.3789501190185547,
-3.386565685272217,
-0.04856026917695999
],
[
-2.8831305503845215,
0.048993948847055435,
5.79318380355835
],
[
-0.3411467671394348,
0.33746665716171265,
0.001472939969971776
],
[
-3.2643024921417236,
-0.3306824862957001,
3.6806886196136475
],
[
-0.3612366020679474,
-2.867767810821533,
-1.79300057888031
],
[
0.7336026430130005,
-1.818514108657837,
7.1629743576049805
],
[
0.39366427063941956,
2.907024621963501,
1.7555618286132812
],
[
0.10263189673423767,
-2.5766170024871826,
5.86007022857666
],
[
0.33675119280815125,
-0.33995291590690613,
-0.001115140039473772
],
[
-1.3879666328430176,
-2.0219902992248535,
4.9776387214660645
],
[
-3.384420394897461,
3.3928470611572266,
-0.03216411918401718
],
[
-0.24693411588668823,
-3.0248639583587646,
3.6746742725372314
],
[
-2.8669371604919434,
-0.3996802270412445,
-1.801253080368042
],
[
3.2898199558258057,
3.193528175354004,
-13.557363510131836
],
[
-0.060968369245529175,
-0.0621907003223896,
-0.16407613456249237
],
[
3.5197784900665283,
0.6446159482002258,
-15.26736831665039
],
[
0.05158381164073944,
-1.0036451816558838,
-1.3521220684051514
],
[
0.7262203097343445,
3.5943808555603027,
-14.937365531921387
],
[
-0.997914731502533,
0.0561150498688221,
-1.3238943815231323
],
[
0.5996911525726318,
0.652999222278595,
-14.158747673034668
],
[
-0.8675732016563416,
-0.8758844137191772,
-1.7720191478729248
],
[
0.7435638308525085,
0.7744368314743042,
4.12638521194458
],
[
0.8719305396080017,
0.8738366365432739,
1.4377095699310303
],
[
1.0070925951004028,
0.34491848945617676,
2.7419188022613525
],
[
0.9927164912223816,
-0.08451706171035767,
1.065623164176941
],
[
0.373501181602478,
1.0160411596298218,
2.735445737838745
],
[
-0.07924854755401611,
0.9909257888793945,
1.0501374006271362
],
[
0.317117840051651,
0.3024972081184387,
0.869918167591095
],
[
0.045782480388879776,
0.044009849429130554,
-0.006795830093324184
],
[
0.39215412735939026,
2.889719247817993,
-1.7772002220153809
],
[
0.7335993647575378,
-1.928127646446228,
-7.164282321929932
],
[
0.35094934701919556,
-0.34383952617645264,
-0.028645500540733337
],
[
0.08974871784448624,
-2.4829814434051514,
-5.839049339294434
],
[
-3.424078941345215,
3.383244514465332,
0.0052336701191961765
],
[
-1.3546404838562012,
-1.984025239944458,
-5.023968696594238
],
[
-2.8951218128204346,
-0.37151485681533813,
1.7616157531738281
],
[
-0.19859375059604645,
-3.1416099071502686,
-3.708357572555542
],
[
2.9174649715423584,
0.4045410752296448,
-1.775051474571228
],
[
-1.9086580276489258,
0.7091705203056335,
-7.137846946716309
],
[
3.4169132709503174,
-3.3938333988189697,
-0.012141959741711617
],
[
-1.7558499574661255,
-1.4293513298034668,
-5.112517833709717
],
[
-0.3410050868988037,
0.3540395200252533,
-0.02378997951745987
],
[
-2.782839775085449,
0.04327442869544029,
-5.771380424499512
],
[
-0.3689889907836914,
-2.8739283084869385,
1.7570651769638062
],
[
-3.3594865798950195,
-0.2696702182292938,
-3.7083561420440674
],
[
0.8578949570655823,
0.8447274565696716,
-1.384913444519043
],
[
0.7090705633163452,
0.7337062954902649,
-3.9730119705200195
],
[
0.9707033634185791,
-0.07340478152036667,
-0.9679810404777527
],
[
0.9858493208885193,
0.35093650221824646,
-2.6709775924682617
],
[
-0.0754602700471878,
0.9689415097236633,
-0.9570814967155457
],
[
0.3795909583568573,
1.0020804405212402,
-2.6761515140533447
],
[
0.04906351864337921,
0.04531523957848549,
0.1270604431629181
],
[
0.31133267283439636,
0.30552610754966736,
-0.8539609909057617
],
[
-0.061305150389671326,
-0.05958031862974167,
0.13744047284126282
],
[
3.290050506591797,
3.2376887798309326,
13.4146728515625
],
[
0.05753789842128754,
-0.9951764941215515,
1.3252265453338623
],
[
3.5166683197021484,
0.6333645582199097,
15.309069633483887
],
[
-0.9975824356079102,
0.06113759055733681,
1.3120235204696655
],
[
0.7278517484664917,
3.576448678970337,
15.010941505432129
],
[
-0.8680756092071533,
-0.8650622963905334,
1.7411166429519653
],
[
0.634635329246521,
0.6651929020881653,
13.97546672821045
]
]
| null | [
[
390.49664306640625,
-5.630459785461426,
0.06553500145673752
],
[
-5.630459785461426,
389.704833984375,
0.11091899871826172
],
[
0.06553500145673752,
0.11091899871826172,
183.34713745117188
]
]
| true | null | null | -114.511833 | null | 4.802031 | 15.720551 | {"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 | 2024-08-16T14:27:41 | 10345738950436684820338782790310815316534665943956652319177168854531890121402722726328391584942927949819090650154207602570709350956773803929308835096759923 | PO_1034573895043668482033878 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter0_T960_8_mp-1239196_elastic_3"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 6553207892936130604815552490676435229523583144533240622454663158980263118929605621938431959318143289324666417019448153371298128979001228295037525119044477 | CO_6553207892936130604815552 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
7.350852966308594,
0,
0
],
[
0,
7.350852966308594,
0
],
[
0,
0,
7.350852966308594
]
]
| [
[
0.2827700078487396,
0.3135569989681244,
0.2428780049085617
],
[
0.23939600586891174,
0.23285800218582153,
4.059068202972412
],
[
0.20108500123023987,
4.085358142852783,
0.23062899708747864
],
[
0.17420299351215363,
4.051726818084717,
4.108975887298584
],
[
4.070710182189941,
0.2301899939775467,
0.24022799730300903
],
[
4.117588043212891,
0.18111999332904816,
4.057915210723877
],
[
4.122382164001465,
4.0468950271606445,
0.17028799653053284
],
[
4.031148910522461,
4.09618616104126,
4.070260047912598
],
[
0.1700419932603836,
2.071743965148926,
2.057274103164673
],
[
0.2186570018529892,
2.0811209678649902,
5.914452075958252
],
[
0.25778499245643616,
5.920133113861084,
2.0827090740203857
],
[
0.3149639964103699,
5.888473987579346,
5.910943031311035
],
[
4.108259201049805,
2.040548086166382,
2.0649778842926025
],
[
4.112618923187256,
2.052865982055664,
5.984911918640137
],
[
4.078262805938721,
5.979659080505371,
2.076625108718872
],
[
4.047597885131836,
5.924589157104492,
5.918495178222656
],
[
2.0956690311431885,
0.12832500040531158,
2.0494349002838135
],
[
2.0942039489746094,
0.20485900342464447,
5.9423651695251465
],
[
2.017116069793701,
4.030765056610107,
2.1129579544067383
],
[
2.148653030395508,
4.0154337882995605,
6.025557994842529
],
[
5.910861968994141,
0.21299900114536285,
2.0738630294799805
],
[
5.87965202331543,
0.2536819875240326,
5.870201110839844
],
[
6.022881031036377,
4.077484130859375,
2.119853973388672
],
[
5.8971781730651855,
4.08831787109375,
5.8873372077941895
],
[
2.051265001296997,
2.105333089828491,
0.15596100687980652
],
[
2.081141948699951,
2.1129770278930664,
4.016704082489014
],
[
2.1138529777526855,
5.874213218688965,
0.265749990940094
],
[
2.0882680416107178,
6.015152931213379,
4.08375883102417
],
[
5.9148149490356445,
2.0919439792633057,
0.2593039870262146
],
[
5.991631031036377,
2.0833029747009277,
4.0788068771362305
],
[
5.907925128936768,
5.901410102844238,
0.2689569890499115
],
[
5.933419227600098,
5.897439956665039,
4.077535152435303
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12463207769747986753101479108317224425270375350234665456310606751775348011781284671532015034913368447409501672935929520907724472725952903365824801055596740 | 1 | VASP | DFT-PBE | null | [
[
0.6345201134681702,
0.006233179941773415,
1.168020486831665
],
[
1.4445453882217407,
1.5495249032974243,
-0.9339239597320557
],
[
1.7627670764923096,
-1.2649849653244019,
1.1851184368133545
],
[
2.6360249519348145,
-0.6007468700408936,
-0.8547608256340027
],
[
-0.9906542897224426,
1.4222891330718994,
1.3554664850234985
],
[
-1.2215681076049805,
2.1351256370544434,
-0.7996774911880493
],
[
-0.9574254751205444,
-0.6442534923553467,
2.624210834503174
],
[
-0.5618033409118652,
-0.9577710628509521,
-0.9062318205833435
],
[
2.2512080669403076,
0.6878050565719604,
1.200393557548523
],
[
1.5787183046340942,
1.1626790761947632,
-1.5889109373092651
],
[
1.2468757629394531,
-1.3219940662384033,
0.9817805290222168
],
[
0.4082299768924713,
-0.9823163747787476,
-1.0669862031936646
],
[
-1.13004732131958,
1.1753162145614624,
0.9900064468383789
],
[
-1.3100134134292603,
1.0323458909988403,
-2.3504273891448975
],
[
-0.8048613667488098,
-2.6139578819274902,
0.9410004019737244
],
[
-0.71711665391922,
-1.5760077238082886,
-1.389954686164856
],
[
0.8216580748558044,
2.864962339401245,
1.098779559135437
],
[
1.1437606811523438,
2.114863634109497,
-1.6005752086639404
],
[
1.1989878416061401,
-0.5529568195343018,
0.537658154964447
],
[
0.19438791275024414,
-0.2344941943883896,
-2.654682159423828
],
[
-1.0198296308517456,
1.5687369108200073,
1.129672884941101
],
[
-0.47626739740371704,
0.7362701892852783,
-0.5165000557899475
],
[
-2.598275661468506,
-0.8551989793777466,
0.706123948097229
],
[
-1.275124430656433,
-1.0600281953811646,
-1.179997444152832
],
[
1.3285750150680542,
0.39259883761405945,
2.51037859916687
],
[
0.8179022073745728,
0.2363024652004242,
-0.2858482003211975
],
[
0.7787781357765198,
-1.4428584575653076,
1.1843245029449463
],
[
0.9186628460884094,
-2.5585625171661377,
-0.9799137115478516
],
[
-1.3659039735794067,
0.9333826303482056,
1.0353049039840698
],
[
-2.3552145957946777,
0.8367888331413269,
-1.1103543043136597
],
[
-0.9856699109077454,
-0.8713776469230652,
0.6247801184654236
],
[
-1.3957741260528564,
-1.3176608085632324,
-1.0541380643844604
]
]
| null | [
[
115.37120056152344,
0.061813000589609146,
0.29290899634361267
],
[
0.061813000589609146,
115.52278137207031,
0.3029940128326416
],
[
0.29290899634361267,
0.3029940128326416,
115.57489013671875
]
]
| true | null | null | -101.174492 | null | 2.247389 | 3.176547 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:32:19 | 7155331684820267027116933596790187012633280960180917479064656032266325741837504320258405648386381841892300683535331839731921910425257434786456504629961334 | PO_7155331684820267027116933 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T960_0_mp-134_elastic_4"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 5072333806194639886691909685338236263981214778092248391422475681293565760223810547131846161548846404110836274944872459093329853008161195845675109164025573 | CO_5072333806194639886691909 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
7.0392560958862305,
0,
0
],
[
2.3193600177764893,
5.222423076629639,
0
],
[
0,
0,
18.593969345092773
]
]
| [
[
2.2787249088287354,
4.309048175811768,
5.171913146972656
],
[
0.6467900276184082,
1.2216969728469849,
13.813366889953613
],
[
4.929169178009033,
3.204437017440796,
4.939451217651367
],
[
4.731576919555664,
2.522916078567505,
13.818592071533203
],
[
4.243977069854736,
0.47880300879478455,
4.604741096496582
],
[
6.066510200500488,
5.196238040924072,
13.761602401733398
],
[
1.5282009840011597,
1.6018060445785522,
5.324866771697998
],
[
8.662383079528809,
3.9627699851989746,
13.722274780273438
],
[
3.364711046218872,
1.1719739437103271,
7.29803991317749
],
[
2.6941890716552734,
1.6501129865646362,
15.681428909301758
],
[
6.015003204345703,
0.23185700178146362,
7.594912052154541
],
[
6.189551830291748,
3.4195170402526855,
16.116044998168945
],
[
6.616241931915283,
3.1848530769348145,
7.418231964111328
],
[
5.461499214172363,
0.5152860283851624,
15.854110717773438
],
[
3.9180591106414795,
4.176747798919678,
7.5208330154418945
],
[
3.496751070022583,
4.39808988571167,
15.696267127990723
],
[
8.086627960205078,
3.9887149333953857,
18.334583282470703
],
[
0.6637139916419983,
1.3546600341796875,
9.461280822753906
],
[
3.9448769092559814,
2.6926400661468506,
18.057849884033203
],
[
4.703959941864014,
2.3299529552459717,
9.523923873901367
],
[
5.379427909851074,
5.05694580078125,
18.163110733032227
],
[
5.907370090484619,
4.945148944854736,
9.620203971862793
],
[
7.462491989135742,
1.318092942237854,
17.844205856323242
],
[
1.964419960975647,
3.8406689167022705,
9.55815601348877
],
[
5.607934951782227,
3.2929890155792236,
1.8763359785079956
],
[
6.803041934967041,
3.1795260906219482,
11.598788261413574
],
[
2.787363052368164,
2.7248458862304688,
2.897052049636841
],
[
4.060795783996582,
4.3828349113464355,
11.650348663330078
],
[
1.6523950099945068,
0.11963699758052826,
2.977247953414917
],
[
2.583591938018799,
1.7757810354232788,
11.634879112243652
],
[
4.644999027252197,
0.6860489845275879,
1.5921159982681274
],
[
5.60223913192749,
0.6241210103034973,
11.56472396850586
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10716284098393533033248847143456194216509526137276999380010570658476494355868221872755147498379620128717411528577263059287145094103287738527008555270298518 | 1 | VASP | DFT-PBE | null | [
[
-0.21365998685359955,
0.32128873467445374,
-0.035959210246801376
],
[
-0.13561688363552094,
0.17108197510242462,
-0.29302459955215454
],
[
0.1210315003991127,
0.1287938803434372,
0.1563343107700348
],
[
0.21124693751335144,
0.28660085797309875,
-0.37574127316474915
],
[
0.14480924606323242,
-0.1740400344133377,
-0.11044532060623169
],
[
-0.38077184557914734,
-0.45883309841156006,
-0.38550180196762085
],
[
-0.20715461671352386,
-0.06664355099201202,
0.06491725891828537
],
[
0.04785032942891121,
-0.32222166657447815,
-0.20208002626895905
],
[
0.09681364893913269,
0.18510492146015167,
-0.06313949078321457
],
[
-0.14852863550186157,
0.15998804569244385,
0.3524095118045807
],
[
-0.18530361354351044,
0.3442506194114685,
-0.6827062368392944
],
[
0.1814873069524765,
-0.39225879311561584,
-0.07935650646686554
],
[
0.14892993867397308,
-0.17766037583351135,
-0.26164934039115906
],
[
0.2558504045009613,
0.20573636889457703,
0.41276997327804565
],
[
-0.063164621591568,
0.04048953950405121,
-0.14622175693511963
],
[
0.11463499069213867,
0.12907463312149048,
0.4125511348247528
],
[
0.2698705196380615,
0.13718409836292267,
-0.061935849487781525
],
[
0.08897452056407928,
-0.15093262493610382,
0.15158934891223907
],
[
-0.25763002038002014,
-0.22098727524280548,
0.06859579682350159
],
[
-0.05711432918906212,
0.11515887826681137,
0.037751659750938416
],
[
-0.40539366006851196,
0.41997841000556946,
-0.223200723528862
],
[
0.006182060111314058,
0.09458813816308975,
-0.0065773301757872105
],
[
-0.014386509545147419,
-0.32103878259658813,
-0.10659070312976837
],
[
0.03172117844223976,
-0.37692955136299133,
0.5511881709098816
],
[
-0.06143568083643913,
0.0739099308848381,
-0.08108186721801758
],
[
0.09120509028434753,
-0.1089550033211708,
0.22200477123260498
],
[
0.13281817734241486,
-0.10158082842826843,
-0.009180339984595776
],
[
-0.423079252243042,
-0.18217258155345917,
0.20205533504486084
],
[
0.18833757936954498,
-0.08830562978982925,
0.06326272338628769
],
[
0.2104543000459671,
0.3828914761543274,
0.07947549223899841
],
[
0.03950459882616997,
0.05992652103304863,
0.23174907267093658
],
[
0.17156925797462463,
-0.11351381987333298,
0.11772262305021286
]
]
| null | [
[
-29.665029525756836,
1.2236369848251343,
1.8314199447631836
],
[
1.2236369848251343,
-27.6630916595459,
-0.024588000029325485
],
[
1.8314199447631836,
-0.024588000029325485,
-27.215198516845703
]
]
| true | null | null | -112.004944 | null | 0.355477 | 0.786723 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:45:29 | 11084430715857383395134894220650178041941303014224231987296904341946653844828465497974808873250361170025605187962538587217482973302109131420539100124633697 | PO_1108443071585738339513489 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter1_1_mp-1183144_elastic_B222_dist03_2_3"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 7304139218323843686902129677666181437252392772660220974993709806719175592722280198074459230911771476934414916209602349710382626464857335481504723430302057 | CO_7304139218323843686902129 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al64 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 64 | [
[
7.175087928771973,
0,
0
],
[
0,
7.175087928771973,
0
],
[
0,
0,
22.530500411987305
]
]
| [
[
0.21266600489616394,
1.977862000465393,
3.1855270862579346
],
[
0.04042299836874008,
1.971938967704773,
15.481599807739258
],
[
0.23111499845981598,
5.8465681076049805,
3.1642889976501465
],
[
0.0898820012807846,
5.822415828704834,
15.449838638305664
],
[
3.9175729751586914,
1.9722050428390503,
3.1221680641174316
],
[
3.9434680938720703,
1.9726530313491821,
15.451560020446777
],
[
3.921660900115967,
5.891991138458252,
3.098031997680664
],
[
3.944364070892334,
5.873684883117676,
15.423035621643066
],
[
1.9778380393981934,
0.21353599429130554,
3.182888984680176
],
[
1.9720020294189453,
0.038690999150276184,
15.481287956237793
],
[
1.972828984260559,
3.9168190956115723,
3.1207470893859863
],
[
1.9724169969558716,
3.944063901901245,
15.450765609741211
],
[
5.844490051269531,
0.23068000376224518,
3.164936065673828
],
[
5.822549819946289,
0.0893850028514862,
15.45055866241455
],
[
5.890168190002441,
3.9209249019622803,
3.098723888397217
],
[
5.873640060424805,
3.9460530281066895,
15.42283821105957
],
[
1.9986920356750488,
1.9979289770126343,
2.775705099105835
],
[
1.970291018486023,
1.9705770015716553,
13.609328269958496
],
[
2.005157947540283,
5.7059478759765625,
2.6943840980529785
],
[
1.9694240093231201,
5.8953728675842285,
13.589456558227539
],
[
5.706971168518066,
2.00246000289917,
2.6831629276275635
],
[
5.895744800567627,
1.9691319465637207,
13.588438034057617
],
[
5.714698791503906,
5.714325904846191,
2.598602056503296
],
[
5.897857189178467,
5.8982038497924805,
13.578469276428223
],
[
0.010507999919354916,
0.011687000282108784,
4.951859951019287
],
[
0.0135690001770854,
0.013917000032961369,
17.33955192565918
],
[
0.014415999874472618,
3.9443130493164062,
4.936845779418945
],
[
0.014701999723911285,
3.942781925201416,
17.324113845825195
],
[
3.944394111633301,
0.01524799969047308,
4.935842037200928
],
[
3.9425480365753174,
0.014635000377893448,
17.324665069580078
],
[
3.945636034011841,
3.944490909576416,
4.911241054534912
],
[
3.943528890609741,
3.943571090698242,
17.301637649536133
],
[
1.9728310108184814,
0.04198100045323372,
9.2796630859375
],
[
1.9759860038757324,
0.21328599750995636,
21.574237823486328
],
[
1.9721059799194336,
3.942486047744751,
9.311373710632324
],
[
1.9736100435256958,
3.917464017868042,
21.639545440673828
],
[
5.821474075317383,
0.09369199723005295,
9.304923057556152
],
[
5.84630823135376,
0.2310519963502884,
21.59516716003418
],
[
5.873119831085205,
3.940829038619995,
9.335904121398926
],
[
5.890289783477783,
3.921354055404663,
21.660106658935547
],
[
0.04200100153684616,
1.9733059406280518,
9.278871536254883
],
[
0.21266399323940277,
1.9763439893722534,
21.573652267456055
],
[
0.09390799701213837,
5.821524143218994,
9.305540084838867
],
[
0.23125700652599335,
5.845702171325684,
21.595380783081055
],
[
3.942110061645508,
1.972409963607788,
9.310644149780273
],
[
3.9179680347442627,
1.9732110500335693,
21.63788414001465
],
[
3.9405159950256348,
5.873208999633789,
9.336833953857422
],
[
3.9214000701904297,
5.891179084777832,
21.661664962768555
],
[
0.015030999667942524,
0.014990000054240227,
7.4192399978637695
],
[
0.01093900017440319,
0.011335000395774841,
19.8061466217041
],
[
0.015484999865293503,
3.942017078399658,
7.4355387687683105
],
[
0.013159999623894691,
3.9447920322418213,
19.822399139404297
],
[
3.942254066467285,
0.015670999884605408,
7.435059070587158
],
[
3.9431240558624268,
0.015515999868512154,
19.82146453857422
],
[
3.9433579444885254,
3.943329095840454,
7.459496974945068
],
[
3.945568084716797,
3.944087028503418,
19.846529006958008
],
[
1.9713540077209473,
1.9712790250778198,
11.144477844238281
],
[
1.9988219738006592,
1.9978729486465454,
21.980764389038086
],
[
1.971582055091858,
5.896727085113525,
11.168377876281738
],
[
2.005476951599121,
5.706464767456055,
22.064056396484375
],
[
5.896070957183838,
1.9704300165176392,
11.168722152709961
],
[
5.706703186035156,
2.0028460025787354,
22.0714111328125
],
[
5.8971848487854,
5.897922992706299,
11.186335563659668
],
[
5.714200019836426,
5.714714050292969,
22.157428741455078
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5249506853942788051940464728636551629389625072440063781086998859253637861259880851391998196692330027955592530127109203707711481299963728874443608658473953 | 1 | VASP | DFT-PBE | null | [
[
4.283347129821777,
0.636388897895813,
7.1134490966796875
],
[
3.059509515762329,
0.36825695633888245,
1.9339624643325806
],
[
3.5223541259765625,
-2.2252516746520996,
5.169013023376465
],
[
5.154384613037109,
-5.044154167175293,
0.070394366979599
],
[
-3.8752951622009277,
0.1655377745628357,
4.057942867279053
],
[
-0.2390197068452835,
0.24246710538864136,
0.01164173986762762
],
[
-3.3513262271881104,
-1.0870083570480347,
2.0529093742370605
],
[
-0.39429521560668945,
-3.076535940170288,
-1.9241230487823486
],
[
0.6098725199699402,
4.327844619750977,
7.017838954925537
],
[
0.3624601662158966,
3.090513229370117,
1.9492452144622803
],
[
0.14177392423152924,
-4.008632183074951,
4.00425386428833
],
[
0.2443857043981552,
-0.2449588030576706,
0.015583359636366367
],
[
-2.23581862449646,
3.5761823654174805,
5.246917724609375
],
[
-5.0537214279174805,
5.1590142250061035,
0.06815815716981888
],
[
-1.0993493795394897,
-3.4509737491607666,
2.087219715118408
],
[
-3.0766940116882324,
-0.42418164014816284,
-1.9266557693481445
],
[
4.428133487701416,
4.506343841552734,
-9.390129089355469
],
[
-0.06136868894100189,
-0.06327138841152191,
0.5167297124862671
],
[
4.724139213562012,
-5.087334632873535,
-13.082010269165039
],
[
0.03832314908504486,
-1.1180284023284912,
-0.9404247403144836
],
[
-5.058131694793701,
4.7633843421936035,
-13.366928100585938
],
[
-1.1100754737854004,
0.038955021649599075,
-0.9065662026405334
],
[
-4.86619758605957,
-4.90774393081665,
-16.179616928100586
],
[
-1.0491214990615845,
-1.0456972122192383,
-1.8614088296890259
],
[
1.0552877187728882,
1.0465065240859985,
4.999054908752441
],
[
0.9901677370071411,
0.9856414794921875,
2.236407995223999
],
[
1.2965145111083984,
0.24999882280826569,
3.1149260997772217
],
[
1.0898834466934204,
-0.04482848942279816,
1.4246577024459839
],
[
0.23552891612052917,
1.294519305229187,
3.1354496479034424
],
[
-0.042814720422029495,
1.0873771905899048,
1.411365032196045
],
[
0.21915699541568756,
0.22975198924541473,
0.7726461887359619
],
[
0.05652270093560219,
0.05776926875114441,
-0.04754063859581947
],
[
0.34381577372550964,
3.101513385772705,
-1.9693554639816284
],
[
0.6091272234916687,
4.341005325317383,
-7.030224800109863
],
[
0.2498132586479187,
-0.237049862742424,
-0.03320407122373581
],
[
0.14171026647090912,
-4.033453464508057,
-3.98258900642395
],
[
-4.972982406616211,
4.9504594802856445,
0.010859839618206024
],
[
-2.2294833660125732,
3.561636209487915,
-5.219461917877197
],
[
-3.0696563720703125,
-0.31970104575157166,
1.930912733078003
],
[
-1.0975804328918457,
-3.466369390487671,
-2.052896738052368
],
[
3.0905704498291016,
0.3385801911354065,
-1.9550292491912842
],
[
4.325385570526123,
0.647934079170227,
-7.072310924530029
],
[
4.946832180023193,
-4.973332405090332,
0.013710490427911282
],
[
3.542501926422119,
-2.2343850135803223,
-5.154423713684082
],
[
-0.23485907912254333,
0.247951939702034,
-0.030894070863723755
],
[
-3.945228099822998,
0.15997211635112762,
-4.030607223510742
],
[
-0.3181406557559967,
-3.062851905822754,
1.9169344902038574
],
[
-3.3729896545410156,
-1.0593574047088623,
-2.0726239681243896
],
[
0.9980102777481079,
0.9948161840438843,
-2.2526516914367676
],
[
1.0452557802200317,
1.0335007905960083,
-4.973635196685791
],
[
1.0912739038467407,
-0.044225290417671204,
-1.4270168542861938
],
[
1.306755781173706,
0.24542513489723206,
-3.118825912475586
],
[
-0.04668164998292923,
1.0829176902770996,
-1.4190001487731934
],
[
0.24252106249332428,
1.2828688621520996,
-3.0784976482391357
],
[
0.05180659890174866,
0.055042389780282974,
0.030077580362558365
],
[
0.2202526032924652,
0.22947633266448975,
-0.7449992895126343
],
[
-0.0644267275929451,
-0.06384874880313873,
-0.46990644931793213
],
[
4.447480201721191,
4.507148742675781,
9.333837509155273
],
[
0.03027231991291046,
-1.126074194908142,
0.9596312642097473
],
[
4.723806858062744,
-5.065548896789551,
13.08525276184082
],
[
-1.12016761302948,
0.03141428157687187,
0.9349100589752197
],
[
-5.053006172180176,
4.809117317199707,
13.2778902053833
],
[
-1.0045653581619263,
-1.003686547279358,
1.690242886543274
],
[
-4.875772476196289,
-4.928590297698975,
16.11968994140625
]
]
| null | [
[
450.6122131347656,
-8.139106750488281,
0.04161699861288071
],
[
-8.139106750488281,
451.0785217285156,
0.0902400016784668
],
[
0.04161699861288071,
0.0902400016784668,
160.33067321777344
]
]
| true | null | null | -91.158707 | null | 5.080549 | 17.593915 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:29:04 | 7905392035005084843202580600951829588579522127498686700211804488082191242633885298890862994492102556757041793015463369767496350145588950430282620255639681 | PO_7905392035005084843202580 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter0_T240_8_mp-1239196_elastic_7"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 13087273574485007080250684858989383973273246100488729148989409531230420336131340483061194022512078199001998848247081929126562364890285544501503326865358067 | CO_1308727357448500708025068 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
2.6000030040740967,
-4.5033369064331055,
0
],
[
2.6000030040740967,
4.5033369064331055,
0
],
[
0,
0,
18.593969345092773
]
]
| [
[
0.0677959993481636,
0.08798500150442123,
4.681969165802002
],
[
0.10634499788284302,
0.025867000222206116,
14.026390075683594
],
[
4.018636226654053,
-2.0176830291748047,
4.73288106918335
],
[
1.4365839958190918,
2.4702401161193848,
14.049047470092773
],
[
1.4523450136184692,
-2.3776729106903076,
4.668361186981201
],
[
1.5219529867172241,
-2.3199379444122314,
13.964495658874512
],
[
2.8538119792938232,
0.056352000683546066,
4.694554805755615
],
[
2.812035083770752,
0.0824270024895668,
14.027531623840332
],
[
1.5353840589523315,
-0.8074380159378052,
7.015293121337891
],
[
1.4910850524902344,
-0.8209289908409119,
16.282089233398438
],
[
2.9054720401763916,
1.64137601852417,
6.995248794555664
],
[
2.915687084197998,
1.6688079833984375,
16.28761100769043
],
[
2.8910560607910156,
-3.188019037246704,
7.011670112609863
],
[
2.9080770015716553,
-3.183995008468628,
16.283546447753906
],
[
4.284533977508545,
-0.7535970211029053,
7.0301737785339355
],
[
4.232211112976074,
-0.7787150144577026,
16.315786361694336
],
[
0.08075699955224991,
0.027861999347805977,
18.557743072509766
],
[
0.12490600347518921,
0.020837999880313873,
9.36412525177002
],
[
1.4703700542449951,
2.441973924636841,
0.09816700220108032
],
[
1.4774290323257446,
2.4699549674987793,
9.405649185180664
],
[
1.4916449785232544,
-2.402884006500244,
0.09721899777650833
],
[
1.4841150045394897,
-2.3609280586242676,
9.32213306427002
],
[
2.8573191165924072,
0.0599140003323555,
0.06060900166630745
],
[
2.851762056350708,
0.08599399775266647,
9.300740242004395
],
[
1.4990030527114868,
0.9112970232963562,
2.362205982208252
],
[
1.5190789699554443,
0.8918740153312683,
11.682292938232422
],
[
2.8971540927886963,
3.329569101333618,
2.3784708976745605
],
[
2.883012056350708,
3.319735050201416,
11.63514518737793
],
[
2.895073890686035,
-1.5435329675674438,
2.3576478958129883
],
[
2.8736629486083984,
-1.5733840465545654,
11.711125373840332
],
[
4.25936222076416,
0.8729280233383179,
2.3477890491485596
],
[
4.303311824798584,
0.9157649874687195,
11.69107437133789
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12085558230453553812698534264058142542858911674152533291068685234108158134230524848776285220160874992917240678372719403679843288999181196954724871627345164 | 1 | VASP | DFT-PBE | null | [
[
2.929384469985962,
-0.5485999584197998,
0.06753598898649216
],
[
2.0395681858062744,
0.1691189557313919,
-0.33099400997161865
],
[
0.5996367931365967,
-2.5227580070495605,
-0.09517934173345566
],
[
0.6000199317932129,
-2.236074447631836,
-0.3201104998588562
],
[
-0.1675354689359665,
2.9824306964874268,
-0.0734984502196312
],
[
-0.5523548722267151,
1.7305150032043457,
0.041402220726013184
],
[
-2.8908462524414062,
0.09934365749359131,
-0.08562888205051422
],
[
-1.6568695306777954,
0.21754398941993713,
-0.19766700267791748
],
[
2.180342674255371,
0.5411738157272339,
-0.09065786749124527
],
[
2.5597593784332275,
0.890436589717865,
0.3108550012111664
],
[
-0.6842180490493774,
-2.2848856449127197,
0.05129370838403702
],
[
-0.7312483191490173,
-2.8759443759918213,
0.287391722202301
],
[
0.46529531478881836,
2.4385976791381836,
0.170640766620636
],
[
0.11236672103404999,
2.262315273284912,
0.2432847023010254
],
[
-2.4872124195098877,
-0.19580499827861786,
0.12989580631256104
],
[
-2.388444423675537,
0.2880899906158447,
0.20254835486412048
],
[
2.925201177597046,
-0.18255868554115295,
0.28745564818382263
],
[
2.304999351501465,
0.5007085204124451,
-0.23752498626708984
],
[
0.23379604518413544,
-2.2228856086730957,
-0.40352436900138855
],
[
-0.03389241173863411,
-2.3063769340515137,
-0.2791892886161804
],
[
-0.02481411024928093,
2.993351697921753,
-0.3783279061317444
],
[
0.3497869670391083,
2.2887392044067383,
0.1306622177362442
],
[
-2.6579253673553467,
-0.3992581367492676,
-0.1590912938117981
],
[
-2.1480860710144043,
-0.37317195534706116,
0.17800016701221466
],
[
2.593228816986084,
-0.3742814362049103,
0.13221275806427002
],
[
2.7226767539978027,
-0.304381400346756,
0.058503180742263794
],
[
0.16230390965938568,
-2.8336589336395264,
-0.061275068670511246
],
[
0.08330205827951431,
-2.771550416946411,
0.3515513837337494
],
[
-0.5927678942680359,
2.614777088165283,
0.24230130016803741
],
[
-0.0065744901075959206,
3.333320140838623,
-0.15025898814201355
],
[
-2.6163675785064697,
-0.0803598165512085,
0.1247660368680954
],
[
-3.222510814666748,
-0.8379015922546387,
-0.14743004739284515
]
]
| null | [
[
89.24798583984375,
1.7159429788589478,
-0.16994799673557281
],
[
1.7159429788589478,
106.76586151123047,
-0.19962799549102783
],
[
-0.16994799673557281,
-0.19962799549102783,
44.90510177612305
]
]
| true | null | null | -107.091553 | null | 2.578026 | 3.336712 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:23:06 | 13120700827489475744664541041078138482305715059801290652376895523780141792436346529910975626903866346388427861913585674977491415688198745182391412561650609 | PO_1312070082748947574466454 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T240_1_mp-1183144_elastic_1"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 4192299404377635095799796186485262100338156417762749226439654316833736617570100685801580672796129942966962558332962922147635150625340569243228531532963887 | CO_4192299404377635095799796 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al16 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 16 | [
[
6.440999984741211,
0,
0
],
[
0,
6.440999984741211,
0
],
[
0,
0,
4.508699893951416
]
]
| [
[
0.17619599401950836,
0.6631979942321777,
1.3341870307922363
],
[
6.171483039855957,
5.885366916656494,
3.4706170558929443
],
[
5.9034600257873535,
4.629461765289307,
1.1174860000610352
],
[
0.4940589964389801,
1.8147449493408203,
3.765913963317871
],
[
2.3467071056365967,
0.2949419915676117,
4.000204086303711
],
[
3.8920578956604004,
5.169861793518066,
3.169053077697754
],
[
3.527987003326416,
3.757538080215454,
1.1546690464019775
],
[
3.0036699771881104,
2.679469108581543,
3.6231689453125
],
[
2.621151924133301,
1.3345040082931519,
1.7059659957885742
],
[
1.0073269605636597,
2.8603320121765137,
1.5518670082092285
],
[
1.7398040294647217,
5.256106853485107,
1.9662760496139526
],
[
1.4045759439468384,
4.236496925354004,
4.018058776855469
],
[
4.671714782714844,
1.0753509998321533,
3.0062789916992188
],
[
4.952613830566406,
2.2492289543151855,
0.6381210088729858
],
[
5.533803939819336,
3.5038909912109375,
3.230844020843506
],
[
4.081390857696533,
6.117506980895996,
0.8932949900627136
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12026547191498562944902266857325438935369970648303775370343624181633838981846672904662019655067677337204198368617898586013780155271681028811938174716031714 | 1 | VASP | DFT-PBE | null | [
[
-0.04366255924105644,
-1.982275128364563,
0.26364874839782715
],
[
1.709032416343689,
-0.38264453411102295,
0.7381862998008728
],
[
-0.10872343927621841,
0.31180956959724426,
-0.49212950468063354
],
[
1.997477650642395,
-0.6960033774375916,
-0.5389052629470825
],
[
-2.193485975265503,
-0.3631111979484558,
-0.01033398974686861
],
[
-0.7979943156242371,
-1.2758710384368896,
0.17497457563877106
],
[
-2.5362277030944824,
1.8905192613601685,
1.4422305822372437
],
[
0.3438677489757538,
-0.10023628175258636,
-0.5488928556442261
],
[
0.46330082416534424,
-1.0014272928237915,
-0.6038931608200073
],
[
-0.5111451148986816,
2.1212382316589355,
0.44779446721076965
],
[
0.2164602130651474,
1.3594043254852295,
-1.8799282312393188
],
[
-0.2115296721458435,
0.6588492393493652,
1.7301416397094727
],
[
-0.5113235116004944,
0.752668559551239,
-0.9465457797050476
],
[
1.4746423959732056,
-2.6905264854431152,
1.3866161108016968
],
[
-0.9235624074935913,
0.3528515100479126,
-1.2381550073623657
],
[
1.6329210996627808,
1.044779896736145,
0.07518911361694336
]
]
| null | [
[
78.64904022216797,
-22.946908950805664,
2.6796960830688477
],
[
-22.946908950805664,
88.94155883789062,
-1.0491390228271484
],
[
2.6796960830688477,
-1.0491390228271484,
65.18102264404297
]
]
| true | null | null | -44.290054 | null | 1.901855 | 3.476571 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:20:45 | 1534412843805584027607531971969903380621948979289876744381008226168101631805208317645583169435185933844212061707190923894071169467545993574338127166281159 | PO_1534412843805584027607531 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter1_2_mp-998860_elastic_B222_dist03_5_2"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 8459789118558789168293966435128448686794319450529172053348860079839313459605393302100554804520210766380236103933793979112026152180026434611936303371931830 | CO_8459789118558789168293966 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al16 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 16 | [
[
5.861310005187988,
0,
0
],
[
0,
5.861310005187988,
0
],
[
0,
0,
5.861310005187988
]
]
| [
[
0.24481000006198883,
0.2813670039176941,
0.23893199861049652
],
[
0.30314698815345764,
0.3261829912662506,
3.1141738891601562
],
[
0.3442949950695038,
3.0404210090637207,
0.3344480097293854
],
[
0.4053429961204529,
3.125217914581299,
3.113892078399658
],
[
3.13877010345459,
0.2845290005207062,
0.29447200894355774
],
[
3.152911901473999,
0.37251201272010803,
3.211280107498169
],
[
3.105916976928711,
3.1496329307556152,
0.3954559862613678
],
[
3.1419661045074463,
3.225205898284912,
3.1333138942718506
],
[
1.7576589584350586,
1.6592270135879517,
1.7553800344467163
],
[
1.825652003288269,
1.8099759817123413,
4.626139163970947
],
[
1.7817480564117432,
4.666252136230469,
1.7741279602050781
],
[
1.8560550212860107,
4.5982770919799805,
4.618682861328125
],
[
4.568256855010986,
1.8040809631347656,
1.7938660383224487
],
[
4.616528034210205,
1.9374979734420776,
4.617706775665283
],
[
4.637823104858398,
4.582009792327881,
1.861691951751709
],
[
4.630130767822266,
4.590670108795166,
4.649817943572998
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9597251313665634893213456210475845806487853992075691760819946281695605923614604723069874626102628754523015078460578794989561660413746374377284860042368732 | 1 | VASP | DFT-PBE | null | [
[
-0.40309202671051025,
-0.32117900252342224,
-0.3391527533531189
],
[
-0.9086026549339294,
-0.5993559956550598,
1.5595301389694214
],
[
-0.5402458310127258,
1.5564801692962646,
-0.349702924489975
],
[
-0.9339559674263,
0.7051401138305664,
0.6654562950134277
],
[
1.3368242979049683,
-0.38402196764945984,
-0.6683411598205566
],
[
1.178685188293457,
-1.2958049774169922,
0.49728941917419434
],
[
0.7448039054870605,
0.7682456374168396,
-0.8301688432693481
],
[
0.030550319701433182,
-0.3392675817012787,
0.27841660380363464
],
[
-0.09656959772109985,
-0.19942747056484222,
-0.5405669212341309
],
[
-0.8320498466491699,
-0.7815953493118286,
0.659555971622467
],
[
-0.9295654296875,
0.9452871084213257,
-0.6690255999565125
],
[
-1.4743725061416626,
0.7707127332687378,
0.7983638048171997
],
[
1.0544686317443848,
-0.9363067746162415,
-0.5241833925247192
],
[
0.3917157053947449,
-1.3104422092437744,
0.4336756467819214
],
[
0.7324661016464233,
1.0660916566848755,
-1.2514128684997559
],
[
0.6488685011863708,
0.3555227518081665,
0.2802189588546753
]
]
| null | [
[
51.433677673339844,
-1.3054039478302002,
-1.2993019819259644
],
[
-1.3054039478302002,
51.64929962158203,
-0.993520975112915
],
[
-1.2993019819259644,
-0.993520975112915,
51.527225494384766
]
]
| true | null | null | -50.538601 | null | 1.341921 | 1.90182 | {"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 | 2024-08-16T15:24:13 | 1454917823800492000442251802149690548485494298204576609307195367342378566115065420499584403874677703089344641052241151557474709223056833621245971469042373 | PO_1454917823800492000442251 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T240_2_mp-998860_elastic_11"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 10303252402213914954682924782151998405543044867050606211188521730718040506124149238781190089667001121669999547929430441518661402938430430240393235123561349 | CO_1030325240221391495468292 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
10.50121784210205,
0,
0
],
[
0,
8.077859878540039,
0
],
[
0,
0,
8.077859878540039
]
]
| [
[
0.032597001641988754,
0.06643500179052353,
0.008906999602913857
],
[
0.07649199664592743,
0.030340999364852905,
4.1245341300964355
],
[
0.0363209992647171,
4.1044440269470215,
0.036896999925374985
],
[
0.015464999713003635,
4.160183906555176,
4.134476184844971
],
[
4.106625080108643,
8.074315071105957,
0.04242299869656563
],
[
4.147469997406006,
0.058494001626968384,
4.039371013641357
],
[
4.102377891540527,
4.1351847648620605,
0.07408999651670456
],
[
4.015304088592529,
4.030455112457275,
4.118497848510742
],
[
0.034582000225782394,
2.0670700073242188,
2.043674945831299
],
[
0.04241900146007538,
2.032257080078125,
6.14035701751709
],
[
0.013446999713778496,
6.054698944091797,
2.1171200275421143
],
[
0.11752799898386002,
6.1599578857421875,
6.152005195617676
],
[
4.134684085845947,
2.0044939517974854,
2.0103509426116943
],
[
4.1236958503723145,
2.0440030097961426,
6.1482038497924805
],
[
4.090773105621338,
6.100020885467529,
2.1046690940856934
],
[
4.08781623840332,
6.1563239097595215,
6.141830921173096
],
[
2.032141923904419,
0.06283999979496002,
2.040071964263916
],
[
2.085524082183838,
0.0184090007096529,
6.099628925323486
],
[
1.9993009567260742,
4.075913906097412,
2.0991361141204834
],
[
2.0696499347686768,
4.0218329429626465,
6.138937950134277
],
[
6.063023090362549,
0.07545900344848633,
2.0921549797058105
],
[
6.0835041999816895,
0.11634399741888046,
6.069124221801758
],
[
6.154768943786621,
4.032526969909668,
2.102060079574585
],
[
6.116154193878174,
4.116244792938232,
6.07027006149292
],
[
2.0203940868377686,
2.10270094871521,
0.06522300094366074
],
[
2.042206048965454,
2.0999839305877686,
4.078465938568115
],
[
2.121669054031372,
6.159918785095215,
0.041402000933885574
],
[
2.094834089279175,
6.137948989868164,
4.114590167999268
],
[
6.103366851806641,
2.0765340328216553,
0.08310499787330627
],
[
6.079491138458252,
2.1263890266418457,
4.094098091125488
],
[
6.151662826538086,
6.1121039390563965,
0.06303799897432327
],
[
6.087479114532471,
6.108065128326416,
4.096697807312012
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9361188774007839614753252809405764853179575099073120712122940003732183210406801724152393827539732531891793842262447488258433568954761733140104574190054966 | 1 | VASP | DFT-PBE | null | [
[
-0.06347355991601944,
-0.11250550299882889,
0.21114246547222137
],
[
-0.1341618299484253,
0.095086969435215,
-0.15167108178138733
],
[
-0.09518838673830032,
0.07995481044054031,
0.016237109899520874
],
[
-0.04619399085640907,
-0.1673872321844101,
0.09802094846963882
],
[
-0.03758038952946663,
0.27344393730163574,
0.0641559511423111
],
[
-0.42764052748680115,
0.081149622797966,
0.2421073168516159
],
[
-0.051423270255327225,
-0.15541523694992065,
0.00788129959255457
],
[
0.15862463414669037,
0.2507251501083374,
-0.13632400333881378
],
[
-0.1687760353088379,
-0.010511489585042,
0.15719829499721527
],
[
-0.10191935300827026,
0.1339389532804489,
-0.17251843214035034
],
[
0.008664580062031746,
0.22647139430046082,
-0.172124445438385
],
[
-0.22486679255962372,
-0.22299791872501373,
-0.041981250047683716
],
[
-0.4421495199203491,
0.3381262421607971,
0.15890297293663025
],
[
-0.2746712863445282,
0.08444259315729141,
-0.0036156699061393738
],
[
-0.05209182947874069,
-0.15359899401664734,
-0.07989376783370972
],
[
0.07693944126367569,
-0.2863324284553528,
-0.24834413826465607
],
[
0.09138350933790207,
-0.06929235905408859,
0.1029321476817131
],
[
0.17897365987300873,
0.3947272002696991,
0.004427060019224882
],
[
0.320527046918869,
0.11164674162864685,
-0.11160082370042801
],
[
0.05848956108093262,
0.2929043769836426,
-0.027953309938311577
],
[
0.38587284088134766,
-0.22462524473667145,
-0.13921013474464417
],
[
0.2365984469652176,
-0.16527347266674042,
0.11685328185558319
],
[
-0.059546951204538345,
0.19387398660182953,
-0.030357280746102333
],
[
-0.005516659934073687,
0.04714750871062279,
0.15857593715190887
],
[
0.33147066831588745,
-0.19146163761615753,
-0.03195993974804878
],
[
0.030352620407938957,
-0.28605276346206665,
0.02526766061782837
],
[
-0.24128714203834534,
-0.2780613303184509,
0.2283366173505783
],
[
0.06153715029358864,
-0.13802069425582886,
-0.08683569729328156
],
[
0.16957412660121918,
0.009963990189135075,
-0.19368338584899902
],
[
0.16920523345470428,
-0.07972420006990433,
-0.009351720102131367
],
[
0.05324104055762291,
-0.002261500107124448,
0.033913809806108475
],
[
0.09497407078742981,
-0.0700588971376419,
0.011418060399591923
]
]
| null | [
[
-4.432206153869629,
-0.34375500679016113,
-0.0314750000834465
],
[
-0.34375500679016113,
-8.099807739257812,
-0.20433300733566284
],
[
-0.0314750000834465,
-0.20433300733566284,
-8.163314819335938
]
]
| true | null | null | -112.272018 | null | 0.277472 | 0.578857 | {"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 | 2024-08-16T15:41:42 | 5255478968817943521228257744823600513805709987882797411450866825539351435459637716653482497142914380021233187973832211185740164313957507511817827266287445 | PO_5255478968817943521228257 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T240_0_mp-134_elastic_16"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 5427919274186662838672857079929001265349504186790894696957860698298152605566841559136904975843339956944336039818209740666400895019594222570036044762544174 | CO_5427919274186662838672857 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al64 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 64 | [
[
7.175087928771973,
0,
0
],
[
0,
7.175087928771973,
0
],
[
0,
0,
22.530500411987305
]
]
| [
[
0.25516200065612793,
1.9808340072631836,
3.207505941390991
],
[
0.04997200146317482,
1.9740179777145386,
15.508373260498047
],
[
0.26918500661849976,
5.829855918884277,
3.1860499382019043
],
[
0.1104390025138855,
5.803697109222412,
15.475385665893555
],
[
3.9097490310668945,
1.976531982421875,
3.129270076751709
],
[
3.941082000732422,
1.974457025527954,
15.474157333374023
],
[
3.915152072906494,
5.88021183013916,
3.098297119140625
],
[
3.938436985015869,
5.863990783691406,
15.441582679748535
],
[
1.9796429872512817,
0.2539620101451874,
3.2078421115875244
],
[
1.9736239910125732,
0.04691699892282486,
15.509230613708496
],
[
1.9762550592422485,
3.909053087234497,
3.130251884460449
],
[
1.9744800329208374,
3.940671920776367,
15.474809646606445
],
[
5.82873010635376,
0.2689099907875061,
3.181978940963745
],
[
5.803558826446533,
0.11060799658298492,
15.475090026855469
],
[
5.8811750411987305,
3.914729118347168,
3.099440097808838
],
[
5.863920211791992,
3.9409139156341553,
15.442051887512207
],
[
2.0089681148529053,
2.009603977203369,
2.7852249145507812
],
[
1.9711990356445312,
1.9692939519882202,
13.653651237487793
],
[
2.009821891784668,
5.664123058319092,
2.6672019958496094
],
[
1.9733459949493408,
5.8915791511535645,
13.623872756958008
],
[
5.665358066558838,
2.013355016708374,
2.6701018810272217
],
[
5.892128944396973,
1.972728967666626,
13.62332534790039
],
[
5.682150840759277,
5.679206848144531,
2.5131030082702637
],
[
5.892704963684082,
5.894952774047852,
13.601405143737793
],
[
0.015057999640703201,
0.01821500062942505,
4.973825931549072
],
[
0.019186999648809433,
0.019850999116897583,
17.349550247192383
],
[
0.020047999918460846,
3.943803071975708,
4.950801849365234
],
[
0.020263999700546265,
3.942089080810547,
17.329526901245117
],
[
3.943679094314575,
0.020198000594973564,
4.951240062713623
],
[
3.941222906112671,
0.020217999815940857,
17.330646514892578
],
[
3.9447219371795654,
3.943470001220703,
4.916624069213867
],
[
3.9432809352874756,
3.943416118621826,
17.30029296875
],
[
1.9724650382995605,
0.04818800091743469,
9.249540328979492
],
[
1.978806972503662,
0.25331100821495056,
21.551755905151367
],
[
1.9725799560546875,
3.942257881164551,
9.283707618713379
],
[
1.976256012916565,
3.908534049987793,
21.632122039794922
],
[
5.805593967437744,
0.11119399964809418,
9.282078742980957
],
[
5.829765796661377,
0.2701759934425354,
21.578638076782227
],
[
5.868844985961914,
3.938791036605835,
9.313888549804688
],
[
5.879497051239014,
3.9144370555877686,
21.661420822143555
],
[
0.04569000005722046,
1.972095012664795,
9.248744010925293
],
[
0.2551810145378113,
1.978302001953125,
21.550769805908203
],
[
0.10951899737119675,
5.805249214172363,
9.282496452331543
],
[
0.2712840139865875,
5.829049110412598,
21.576677322387695
],
[
3.94235897064209,
1.9724689722061157,
9.282135963439941
],
[
3.909743070602417,
1.9767570495605469,
21.633516311645508
],
[
3.939162015914917,
5.868276119232178,
9.31406307220459
],
[
3.915220022201538,
5.882635116577148,
21.661924362182617
],
[
0.017563000321388245,
0.018681000918149948,
7.416945934295654
],
[
0.015522000379860401,
0.014831000007689,
19.78147315979004
],
[
0.01878800056874752,
3.941962957382202,
7.431620121002197
],
[
0.019159000366926193,
3.944854974746704,
19.805078506469727
],
[
3.9423069953918457,
0.018230000510811806,
7.432126998901367
],
[
3.9428319931030273,
0.019843000918626785,
19.805322647094727
],
[
3.9431989192962646,
3.9445691108703613,
7.459828853607178
],
[
3.9449820518493652,
3.9436190128326416,
19.839500427246094
],
[
1.9714210033416748,
1.971716046333313,
11.107681274414062
],
[
2.0088679790496826,
2.009645938873291,
21.96710968017578
],
[
1.9716039896011353,
5.895161151885986,
11.135255813598633
],
[
2.0118799209594727,
5.664064884185791,
22.093534469604492
],
[
5.895535945892334,
1.9697749614715576,
11.136091232299805
],
[
5.666428089141846,
2.013190984725952,
22.091217041015625
],
[
5.895719051361084,
5.89650297164917,
11.154151916503906
],
[
5.681612014770508,
5.6792497634887695,
22.238813400268555
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3619908298554841937916016226349838596188413582772568966672812708165778452210877414388632509169974024258044861337692119383345634547272907786872919091367343 | 1 | VASP | DFT-PBE | null | [
[
-1.083755612373352,
0.652287483215332,
6.453711032867432
],
[
3.031806707382202,
0.37708383798599243,
1.885615587234497
],
[
-1.7343332767486572,
-1.5006625652313232,
5.107909679412842
],
[
4.141679763793945,
-4.186710357666016,
-0.05901909992098808
],
[
-4.304390907287598,
0.06618022173643112,
4.6154985427856445
],
[
-0.2844104766845703,
0.2929934859275818,
-0.007060970179736614
],
[
-3.024251937866211,
-0.5710046887397766,
2.955561637878418
],
[
-0.3198431134223938,
-3.0370824337005615,
-1.940057635307312
],
[
0.68934166431427,
-1.0330820083618164,
6.445384502410889
],
[
0.3726336658000946,
3.0662567615509033,
1.8949538469314575
],
[
0.09645655751228333,
-4.239945888519287,
4.6538214683532715
],
[
0.2931331992149353,
-0.28503507375717163,
-0.011539540253579617
],
[
-1.5173817873001099,
-1.698211669921875,
5.0045857429504395
],
[
-4.190842151641846,
4.152524948120117,
-0.044330500066280365
],
[
-0.5702793002128601,
-2.9719271659851074,
2.9961884021759033
],
[
-3.0427727699279785,
-0.36103320121765137,
-1.953791618347168
],
[
5.081375598907471,
4.964212417602539,
-10.427923202514648
],
[
-0.05722688138484955,
-0.05688336864113808,
-0.11437609046697617
],
[
5.19019079208374,
-0.41279336810112,
-13.475170135498047
],
[
0.045659780502319336,
-1.1094391345977783,
-1.4857395887374878
],
[
-0.42577773332595825,
5.062943935394287,
-13.381135940551758
],
[
-1.104748249053955,
0.05026974901556969,
-1.4618425369262695
],
[
-0.9040257334709167,
-0.8348550200462341,
-15.600132942199707
],
[
-0.9691529870033264,
-0.9757367372512817,
-2.0733911991119385
],
[
0.9077824950218201,
0.9310406446456909,
4.550612449645996
],
[
0.9685377478599548,
0.9703565835952759,
2.013404607772827
],
[
1.1436047554016113,
0.23839834332466125,
2.9048261642456055
],
[
1.0963186025619507,
-0.06632798165082932,
1.398396611213684
],
[
0.24414148926734924,
1.1359022855758667,
2.8773462772369385
],
[
-0.060335591435432434,
1.0904207229614258,
1.378329873085022
],
[
0.2397049367427826,
0.24061836302280426,
0.8384013772010803
],
[
0.05008918046951294,
0.04966586083173752,
0.058262549340724945
],
[
0.38011595606803894,
3.0745513439178467,
-1.888327956199646
],
[
0.6835278272628784,
-1.0736087560653687,
-6.4161152839660645
],
[
0.3070077896118164,
-0.2927514910697937,
0.024677440524101257
],
[
0.07986670732498169,
-4.163822650909424,
-4.6192193031311035
],
[
-4.28918981552124,
4.161179542541504,
0.10399705171585083
],
[
-1.4819947481155396,
-1.706402063369751,
-5.047430992126465
],
[
-3.119518280029297,
-0.32918262481689453,
2.0293831825256348
],
[
-0.5305029153823853,
-3.0705535411834717,
-3.0240371227264404
],
[
3.1041502952575684,
0.3993730843067169,
-1.8872299194335938
],
[
-1.1526151895523071,
0.6665930151939392,
-6.459131717681885
],
[
4.196555137634277,
-4.265125751495361,
0.09124831110239029
],
[
-1.7391352653503418,
-1.47770094871521,
-5.0970988273620605
],
[
-0.29227539896965027,
0.3133549094200134,
0.030563289299607277
],
[
-4.217171669006348,
0.06542126834392548,
-4.566909313201904
],
[
-0.32959768176078796,
-3.10701060295105,
2.028602361679077
],
[
-3.087407350540161,
-0.5296003222465515,
-2.9742724895477295
],
[
1.0120117664337158,
1.0017318725585938,
-2.247352123260498
],
[
0.8811084032058716,
0.8935444355010986,
-4.383234024047852
],
[
1.135861873626709,
-0.06295104324817657,
-1.5141710042953491
],
[
1.1191068887710571,
0.24335670471191406,
-2.8023605346679688
],
[
-0.06506472826004028,
1.135477066040039,
-1.5203113555908203
],
[
0.24980749189853668,
1.1300108432769775,
-2.805086374282837
],
[
0.050775378942489624,
0.04906646907329559,
-0.08652359247207642
],
[
0.235222727060318,
0.24219578504562378,
-0.7855424284934998
],
[
-0.05992291867733002,
-0.05873778089880943,
0.0887409895658493
],
[
5.096250534057617,
4.956769943237305,
10.268513679504395
],
[
0.049912020564079285,
-1.115722417831421,
1.4886325597763062
],
[
5.207583904266357,
-0.4280685782432556,
13.476662635803223
],
[
-1.1179816722869873,
0.05502234026789665,
1.4797219038009644
],
[
-0.44118475914001465,
5.106191635131836,
13.409685134887695
],
[
-0.9893942475318909,
-0.9866532683372498,
2.118368625640869
],
[
-0.8746737837791443,
-0.826231837272644,
15.488327026367188
]
]
| null | [
[
433.62249755859375,
-7.543846130371094,
-0.15274199843406677
],
[
-7.543846130371094,
433.910888671875,
-0.150845006108284
],
[
-0.15274199843406677,
-0.150845006108284,
164.01707458496094
]
]
| true | null | null | -99.067986 | null | 4.810638 | 15.648591 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:22:58 | 2099578508392641700864116065074409703941934734493952343788083638929603980456662244790311248515457989909748193820334904687859239677469663769868969827490119 | PO_2099578508392641700864116 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter0_T960_8_mp-1239196_elastic_3"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 6705261251548586743496370991669405268184356257533920825735865925088562251294807677814248952391867273324680052097419977591132427556532383188036349351522189 | CO_6705261251548586743496370 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al64 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 64 | [
[
7.175087928771973,
0,
0
],
[
0,
7.175087928771973,
2.1525259017944336
],
[
0,
0,
22.530500411987305
]
]
| [
[
0.19833900034427643,
1.9713200330734253,
3.140571117401123
],
[
0.0322440005838871,
1.9684319496154785,
15.50263786315918
],
[
0.19471299648284912,
5.930513858795166,
3.1512811183929443
],
[
0.02759299986064434,
5.934945106506348,
15.504141807556152
],
[
3.922830104827881,
1.9698580503463745,
3.104469060897827
],
[
3.939410924911499,
1.9685460329055786,
15.476821899414062
],
[
3.9231700897216797,
5.917847156524658,
3.1108920574188232
],
[
3.934799909591675,
5.926286220550537,
15.477422714233398
],
[
1.9715169668197632,
7.12005615234375,
5.248833179473877
],
[
1.9726389646530151,
7.163489818572998,
17.62848472595215
],
[
1.971086025238037,
3.9351420402526855,
3.1058011054992676
],
[
1.975188970565796,
3.9414680004119873,
15.474024772644043
],
[
5.896214008331299,
7.116927146911621,
5.226243019104004
],
[
5.888986110687256,
7.150935173034668,
17.61373519897461
],
[
5.892683029174805,
3.9343740940093994,
3.0854909420013428
],
[
5.881677150726318,
3.939832925796509,
15.457688331604004
],
[
1.9924629926681519,
1.9682140350341797,
2.9348349571228027
],
[
1.9767810106277466,
1.97038996219635,
13.645508766174316
],
[
1.9917750358581543,
5.904594898223877,
2.9103479385375977
],
[
1.9782569408416748,
5.916975021362305,
13.659952163696289
],
[
5.7210211753845215,
1.9677859544754028,
2.883085012435913
],
[
5.895888805389404,
1.9704370498657227,
13.632355690002441
],
[
5.720874786376953,
5.89371395111084,
2.8766930103302
],
[
5.895199775695801,
5.914953231811523,
13.636500358581543
],
[
0.014003000222146511,
0.004226000048220158,
4.919363021850586
],
[
0.010863999836146832,
7.167661190032959,
19.484825134277344
],
[
0.012988000176846981,
3.941617012023926,
4.930537223815918
],
[
0.012416999787092209,
3.9399709701538086,
17.328533172607422
],
[
3.9414560794830322,
0.0025549998972564936,
4.899231910705566
],
[
3.9426369667053223,
7.167856216430664,
19.46188735961914
],
[
3.943312883377075,
3.9415578842163086,
4.910665988922119
],
[
3.9419779777526855,
3.9407830238342285,
17.312938690185547
],
[
1.9743599891662598,
0.2515749931335449,
9.350651741027832
],
[
1.971871018409729,
0.052000999450683594,
21.656177520751953
],
[
1.9727599620819092,
3.9395499229431152,
9.280817031860352
],
[
1.9716579914093018,
3.9372830390930176,
21.65620994567871
],
[
5.886166095733643,
0.23187600076198578,
9.363398551940918
],
[
5.8969550132751465,
0.044613998383283615,
21.672765731811523
],
[
5.878684997558594,
3.9354450702667236,
9.300544738769531
],
[
5.888844013214111,
3.931265115737915,
21.67670249938965
],
[
0.03591100126504898,
1.9820489883422852,
9.260636329650879
],
[
0.19915400445461273,
1.9756489992141724,
21.61953353881836
],
[
0.025471000000834465,
5.682509899139404,
9.196100234985352
],
[
0.19379599392414093,
5.6653571128845215,
21.553768157958984
],
[
3.939771890640259,
1.976220965385437,
9.28764533996582
],
[
3.923454999923706,
1.972790002822876,
21.656108856201172
],
[
3.939542055130005,
5.663631916046143,
9.215264320373535
],
[
3.921686887741089,
5.659809112548828,
21.588457107543945
],
[
0.01778700016438961,
0.2584959864616394,
7.505922794342041
],
[
0.04021599888801575,
0.2793160080909729,
19.886459350585938
],
[
0.012841000221669674,
3.9446890354156494,
7.427707195281982
],
[
0.013705999590456486,
3.9401979446411133,
19.830810546875
],
[
3.939358949661255,
0.2535560131072998,
7.529198169708252
],
[
3.939932107925415,
0.2540920078754425,
19.906166076660156
],
[
3.941667079925537,
3.944143056869507,
7.447030067443848
],
[
3.9430088996887207,
3.9388599395751953,
19.846879959106445
],
[
1.9773329496383667,
1.9709110260009766,
11.117733001708984
],
[
1.992277979850769,
1.984220027923584,
21.829870223999023
],
[
1.9736469984054565,
5.659224987030029,
11.030404090881348
],
[
1.9884179830551147,
5.932861804962158,
21.837160110473633
],
[
5.895443916320801,
1.972480058670044,
11.12961483001709
],
[
5.721220970153809,
1.9830820560455322,
21.88134765625
],
[
5.894370079040527,
5.653275012969971,
11.050724983215332
],
[
5.706760883331299,
5.909318923950195,
21.868497848510742
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1299105856637344028314997114393717569077667943490649373959832150136137628575890836115860987973184943377835126994253760005218854876003664082028240928768673 | 1 | VASP | DFT-PBE | null | [
[
7.406797409057617,
-0.11770231276750565,
4.2630510330200195
],
[
3.02158260345459,
0.0169357992708683,
1.9445523023605347
],
[
7.546314239501953,
1.4017046689987183,
5.015390396118164
],
[
2.2736380100250244,
1.8528740406036377,
2.5504181385040283
],
[
-4.986403465270996,
-0.06564023345708847,
1.9216068983078003
],
[
-0.08196119219064713,
-0.007221770007163286,
-0.055746741592884064
],
[
-5.041179180145264,
0.5241738557815552,
2.5779495239257812
],
[
0.02936854027211666,
0.662074863910675,
0.4641762673854828
],
[
0.08672629296779633,
-6.960372447967529,
0.4285229742527008
],
[
0.013043999671936035,
-0.6489198803901672,
-0.47301745414733887
],
[
0.1317349225282669,
-0.08777137100696564,
1.0354872941970825
],
[
0.07865767180919647,
-0.04247289150953293,
0.08019821345806122
],
[
-1.564429759979248,
-6.8733744621276855,
-1.9640332460403442
],
[
-2.2847325801849365,
-1.8378807306289673,
-2.590198040008545
],
[
-1.3670063018798828,
-0.3486918807029724,
-1.1077666282653809
],
[
-3.007167100906372,
-0.03996067866683006,
-2.0752511024475098
],
[
5.3365936279296875,
-1.124267816543579,
-3.6957802772521973
],
[
-0.07350899279117584,
-0.11353415250778198,
0.1252400130033493
],
[
5.131421089172363,
4.453473091125488,
0.4365408718585968
],
[
-0.1145952120423317,
0.3564397394657135,
0.14294664561748505
],
[
-7.964298725128174,
-1.2032359838485718,
-6.17509126663208
],
[
-1.1930804252624512,
-0.12412050366401672,
-1.612418293952942
],
[
-8.096456527709961,
3.446258783340454,
-1.5355534553527832
],
[
-1.2257144451141357,
0.1812455952167511,
-1.6643165349960327
],
[
1.3901118040084839,
-0.2294187992811203,
2.163473129272461
],
[
1.22621750831604,
0.06350190937519073,
1.7264989614486694
],
[
1.3979672193527222,
-0.16719487309455872,
2.7107319831848145
],
[
1.2604604959487915,
0.09751751273870468,
1.5193575620651245
],
[
0.10936766862869263,
-0.4362028241157532,
0.04598627984523773
],
[
0.05907529965043068,
-0.08996033668518066,
-0.31200671195983887
],
[
0.14015746116638184,
-0.1448649764060974,
0.5396636128425598
],
[
0.03134201839566231,
0.08776970952749252,
-0.20878994464874268
],
[
0.2075805813074112,
12.146306037902832,
3.2600595951080322
],
[
0.0003291199973318726,
-4.90428352355957,
-2.5854828357696533
],
[
0.19727051258087158,
-1.0960584878921509,
-0.7415173053741455
],
[
0.3266165852546692,
0.6027641296386719,
-0.8540982007980347
],
[
-3.4622459411621094,
10.133532524108887,
5.470827102661133
],
[
-0.9924453496932983,
-4.612690448760986,
-0.9330117702484131
],
[
-4.223400115966797,
-2.2984793186187744,
1.5739210844039917
],
[
-2.176823377609253,
-0.46241188049316406,
1.3077003955841064
],
[
4.188760280609131,
2.2566771507263184,
-1.5608265399932861
],
[
7.46568489074707,
0.6434534192085266,
-3.565351963043213
],
[
3.497309446334839,
-10.211435317993164,
-5.483746528625488
],
[
7.581896781921387,
-13.257708549499512,
-7.186208248138428
],
[
-0.18526887893676758,
1.1005909442901611,
0.6778324842453003
],
[
-4.931194305419922,
0.5696461796760559,
-1.3504059314727783
],
[
-0.19826720654964447,
-12.347050666809082,
-3.219966411590576
],
[
-5.229039192199707,
-14.649161338806152,
-5.33830451965332
],
[
1.5220694541931152,
13.505931854248047,
1.4961730241775513
],
[
2.6781835556030273,
13.882454872131348,
-0.4245699346065521
],
[
1.3708159923553467,
-0.33675849437713623,
-2.0514204502105713
],
[
1.323794960975647,
-0.48686516284942627,
-3.1545939445495605
],
[
0.0035694700200110674,
12.798206329345703,
3.442805767059326
],
[
-0.4446946084499359,
13.508456230163574,
2.199345827102661
],
[
-0.05241990089416504,
-0.4801114499568939,
-0.5542271137237549
],
[
0.15505963563919067,
-0.5631011724472046,
-1.164332628250122
],
[
0.045159198343753815,
0.39860591292381287,
0.5986667275428772
],
[
5.316218852996826,
0.9148700833320618,
4.009610652923584
],
[
-0.000051279999752296135,
-12.634256362915039,
-3.4099535942077637
],
[
4.556655406951904,
8.61237907409668,
1.8188670873641968
],
[
-1.3794845342636108,
0.22873009741306305,
2.1888976097106934
],
[
-8.072484016418457,
0.5451014637947083,
6.638833522796631
],
[
-1.5539451837539673,
-13.428380966186523,
-1.3773596286773682
],
[
-7.2049784660339355,
7.440004825592041,
4.0500264167785645
]
]
| null | [
[
469.4569396972656,
8.894739151000977,
-1.4273420572280884
],
[
8.894739151000977,
397.63458251953125,
42.7187385559082
],
[
-1.4273420572280884,
42.7187385559082,
118.40158081054688
]
]
| true | null | null | -94.010483 | null | 5.705668 | 16.878791 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:13:17 | 6962162854230065651132776925476500017017081868429087672754717192153011848003771469923632882717414785402986818216425525205353444682654405026236347305184835 | PO_6962162854230065651132776 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter0_T240_8_mp-1239196_elastic_7"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 12640384120563207416979849156486633410781448835696828389377260430848959890936121281958084175718899337950544787013076340764967799688298307119673236247489948 | CO_1264038412056320741697984 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
2.6000030040740967,
-4.948721885681152,
0
],
[
2.6000030040740967,
4.948721885681152,
0
],
[
0,
0,
18.593969345092773
]
]
| [
[
0.16721999645233154,
0.06406299769878387,
4.665003776550293
],
[
0.16880199313163757,
0.034164998680353165,
14.019740104675293
],
[
1.4630600214004517,
2.5893259048461914,
4.75845193862915
],
[
1.443655014038086,
2.526319980621338,
13.996711730957031
],
[
1.4935929775238037,
-2.440035104751587,
4.665388107299805
],
[
1.47919499874115,
-2.3839170932769775,
13.999921798706055
],
[
2.8796908855438232,
0.10150299966335297,
4.675398826599121
],
[
2.792799949645996,
0.04161199927330017,
13.970398902893066
],
[
1.5412700176239014,
-0.8252710103988647,
7.020893096923828
],
[
1.5140800476074219,
-0.8972300291061401,
16.30459976196289
],
[
2.869201898574829,
1.6397809982299805,
7.067246913909912
],
[
2.8970890045166016,
1.7170499563217163,
16.332252502441406
],
[
2.9032208919525146,
-3.275343894958496,
6.964633941650391
],
[
2.8900458812713623,
-3.2973110675811768,
16.29374122619629
],
[
4.313282012939453,
-0.7837409973144531,
6.988895893096924
],
[
4.226905822753906,
-0.7483299970626831,
16.326576232910156
],
[
0.12982900440692902,
0.020555000752210617,
18.54144859313965
],
[
0.14644500613212585,
0.038148000836372375,
9.364644050598145
],
[
1.4121030569076538,
2.485363006591797,
0.03869900107383728
],
[
1.5511889457702637,
2.496490001678467,
9.35776138305664
],
[
1.4059629440307617,
-2.430643081665039,
0.044509001076221466
],
[
1.486536979675293,
-2.4031009674072266,
9.374177932739258
],
[
2.8467628955841064,
-0.0073090000078082085,
0.05575599893927574
],
[
2.8161680698394775,
0.09735199809074402,
9.341898918151855
],
[
1.4485909938812256,
0.9283279776573181,
2.3083460330963135
],
[
1.5714499950408936,
0.9167910218238831,
11.58654499053955
],
[
2.884603977203369,
3.3233389854431152,
2.3728270530700684
],
[
2.907089948654175,
3.3845150470733643,
11.675865173339844
],
[
2.896528959274292,
-1.6122839450836182,
2.381953001022339
],
[
2.8977510929107666,
-1.5841339826583862,
11.661322593688965
],
[
4.228768825531006,
0.8874840140342712,
2.417865037918091
],
[
4.271650791168213,
0.9052799940109253,
11.633034706115723
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9908518452905657917879257566213304541817668474636183193694261954297989762000419136924733022914402137546106143241089414982572910727266164051703859447794100 | 1 | VASP | DFT-PBE | null | [
[
1.2127089500427246,
-0.1065172627568245,
0.08239393681287766
],
[
0.30810919404029846,
0.1861380934715271,
-0.25958192348480225
],
[
0.47421690821647644,
-0.3024310767650604,
-0.32055628299713135
],
[
0.48835477232933044,
-0.16909749805927277,
-0.08165395259857178
],
[
-0.06402923911809921,
0.3555207848548889,
0.21828296780586243
],
[
-0.08398385345935822,
-0.2901157736778259,
-0.16743840277194977
],
[
-1.1273044347763062,
-0.09462691098451614,
0.0827663391828537
],
[
-0.09385208785533905,
0.2455628365278244,
0.008700099773705006
],
[
1.2811813354492188,
0.015069429762661457,
-0.0409342497587204
],
[
1.042052149772644,
0.5276269316673279,
0.06982657313346863
],
[
0.20919573307037354,
-0.03319871053099632,
-0.235037699341774
],
[
-0.4915032684803009,
-0.5640100240707397,
-0.13514786958694458
],
[
-0.34446460008621216,
0.14783236384391785,
0.421324759721756
],
[
0.007573309820145369,
0.14201751351356506,
0.03014948032796383
],
[
-1.6569770574569702,
-0.1004762202501297,
0.24861092865467072
],
[
-1.2826719284057617,
-0.32448089122772217,
-0.32113412022590637
],
[
0.9938744306564331,
0.16548383235931396,
0.6262461543083191
],
[
0.723511278629303,
0.031926948577165604,
-0.28859803080558777
],
[
0.25870051980018616,
-0.10887377709150314,
-0.08393366634845734
],
[
-0.5963811874389648,
0.22221145033836365,
-0.23812010884284973
],
[
0.37976449728012085,
-0.03521469980478287,
0.1527298092842102
],
[
0.7006433010101318,
0.09756062924861908,
-0.23969240486621857
],
[
-0.9586979150772095,
0.16158296167850494,
0.06472104042768478
],
[
-0.2522224187850952,
-0.4579700231552124,
-0.1422683298587799
],
[
1.5493313074111938,
-0.37297892570495605,
0.1509345918893814
],
[
0.6466116905212402,
-0.06666748970746994,
0.5093494057655334
],
[
-0.15251600742340088,
0.13906192779541016,
-0.07380349934101105
],
[
-0.21322569251060486,
-0.06889408826828003,
0.10245691984891891
],
[
-0.36252063512802124,
0.46892431378364563,
-0.0038024100940674543
],
[
-0.04048220068216324,
0.2455705851316452,
-0.03105182945728302
],
[
-1.4937851428985596,
-0.08907867968082428,
-0.520435631275177
],
[
-1.061225175857544,
0.03255075961351395,
0.41468897461891174
]
]
| null | [
[
58.68003463745117,
0.08215100318193436,
-0.20510800182819366
],
[
0.08215100318193436,
21.116239547729492,
-0.07415100187063217
],
[
-0.20510800182819366,
-0.07415100187063217,
26.341785430908203
]
]
| true | null | null | -115.878067 | null | 0.760922 | 1.678534 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:48:14 | 4229611745600842907802110769828506876637885592455613889052939971949324638231508687192341643816755876035656283292086936165715006844655070278723253771275677 | PO_4229611745600842907802110 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T240_1_mp-1183144_elastic_16",
"Al_iter_all_Al_iter0_T240_1_mp-1183144_elastic_19"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 11904222135588216528770698978986086878332911972332126293226127605262658388674948499139857961282904760418955062221805173292572024416000660324695555165007046 | CO_1190422213558821652877069 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al64 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 64 | [
[
7.175087928771973,
0,
0
],
[
0,
7.175087928771973,
0
],
[
0,
0,
22.530500411987305
]
]
| [
[
0.2541840076446533,
1.9829280376434326,
3.193521022796631
],
[
0.0739080011844635,
1.9774130582809448,
15.524337768554688
],
[
0.25049901008605957,
5.824361801147461,
3.190335988998413
],
[
0.14281100034713745,
5.771274089813232,
15.475401878356934
],
[
3.875169038772583,
1.972607970237732,
3.1343131065368652
],
[
3.938339948654175,
1.9762309789657593,
15.474530220031738
],
[
3.9008309841156006,
5.880095958709717,
3.106873035430908
],
[
3.936176061630249,
5.840005874633789,
15.425936698913574
],
[
1.9825550317764282,
0.2587999999523163,
3.1817219257354736
],
[
1.9776270389556885,
0.07349299639463425,
15.524352073669434
],
[
1.9731019735336304,
3.871234893798828,
3.129254102706909
],
[
1.9764529466629028,
3.938246011734009,
15.474291801452637
],
[
5.82241678237915,
0.25374600291252136,
3.19571590423584
],
[
5.7711639404296875,
0.14279000461101532,
15.475502014160156
],
[
5.879436016082764,
3.8983259201049805,
3.110572099685669
],
[
5.839991092681885,
3.936537981033325,
15.425785064697266
],
[
2.0533030033111572,
2.054593086242676,
2.9730539321899414
],
[
1.9702609777450562,
1.970317006111145,
13.653003692626953
],
[
2.05876088142395,
5.643685817718506,
2.8020179271698
],
[
1.9719090461730957,
5.883814811706543,
13.61379623413086
],
[
5.6454081535339355,
2.05679988861084,
2.7438039779663086
],
[
5.8845038414001465,
1.9722870588302612,
13.613682746887207
],
[
5.663268089294434,
5.663311958312988,
2.4529190063476562
],
[
5.88700008392334,
5.886940956115723,
13.587703704833984
],
[
0.02583399973809719,
0.02599100023508072,
4.999035835266113
],
[
0.026889000087976456,
0.027055999264121056,
17.363933563232422
],
[
0.031606998294591904,
3.9441990852355957,
4.964921951293945
],
[
0.02920600026845932,
3.941601037979126,
17.33900260925293
],
[
3.9437239170074463,
0.031183000653982162,
4.964663982391357
],
[
3.941464900970459,
0.029035000130534172,
17.339006423950195
],
[
3.9452428817749023,
3.9457340240478516,
4.915538787841797
],
[
3.943816900253296,
3.94362211227417,
17.299409866333008
],
[
1.9781310558319092,
0.07191599905490875,
9.234057426452637
],
[
1.9822360277175903,
0.25864601135253906,
21.576934814453125
],
[
1.9770450592041016,
3.938349962234497,
9.282209396362305
],
[
1.9733740091323853,
3.871124029159546,
21.629371643066406
],
[
5.770599842071533,
0.14158299565315247,
9.282430648803711
],
[
5.823838233947754,
0.25340700149536133,
21.56339454650879
],
[
5.840167045593262,
3.9363749027252197,
9.33056354522705
],
[
5.878894805908203,
3.8989028930664062,
21.648761749267578
],
[
0.07181199640035629,
1.9776220321655273,
9.234484672546387
],
[
0.25461798906326294,
1.9821799993515015,
21.566335678100586
],
[
0.14185500144958496,
5.7707037925720215,
9.282513618469238
],
[
0.25046399235725403,
5.823401927947998,
21.568424224853516
],
[
3.937959909439087,
1.9764699935913086,
9.281410217285156
],
[
3.875231981277466,
1.973680019378662,
21.62517738342285
],
[
3.936052083969116,
5.839907169342041,
9.330268859863281
],
[
3.901289939880371,
5.880044937133789,
21.65231704711914
],
[
0.026498999446630478,
0.026165999472141266,
7.396292209625244
],
[
0.02625199966132641,
0.024827999994158745,
19.756336212158203
],
[
0.028304999694228172,
3.9419569969177246,
7.420276165008545
],
[
0.031069999560713768,
3.944688081741333,
19.790456771850586
],
[
3.940670967102051,
0.02848700061440468,
7.420445919036865
],
[
3.9432969093322754,
0.03083699941635132,
19.790931701660156
],
[
3.9433929920196533,
3.9438910484313965,
7.460205078125
],
[
3.9452590942382812,
3.9452450275421143,
19.839710235595703
],
[
1.970636010169983,
1.971101999282837,
11.110090255737305
],
[
2.0535080432891846,
2.0543758869171143,
21.788463592529297
],
[
1.9721369743347168,
5.8850531578063965,
11.148786544799805
],
[
2.059091091156006,
5.643664836883545,
21.956907272338867
],
[
5.8857269287109375,
1.9720070362091064,
11.149430274963379
],
[
5.645641803741455,
2.056938886642456,
22.013513565063477
],
[
5.887631893157959,
5.887458801269531,
11.17342758178711
],
[
5.663537979125977,
5.663811206817627,
22.309080123901367
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11104319003536694850414845210514137165229482869593141784709934065811678903384078405753438423152144625614732582101926854939259497415637601253959891972229323 | 1 | VASP | DFT-PBE | null | [
[
-0.7196056842803955,
-0.05556432902812958,
4.1924872398376465
],
[
2.6591928005218506,
0.41953372955322266,
1.5718835592269897
],
[
-1.336451768875122,
-1.4784655570983887,
3.9352684020996094
],
[
2.8239519596099854,
-2.85309100151062,
-0.037550318986177444
],
[
-0.5068807005882263,
-0.6550208926200867,
3.53676176071167
],
[
-0.3701757490634918,
0.3940182328224182,
-0.019352780655026436
],
[
0.6206803321838379,
-0.08530119806528091,
3.127110242843628
],
[
-0.3891843259334564,
-2.6750831604003906,
-1.6338204145431519
],
[
-0.09209033846855164,
-0.48683974146842957,
3.7373576164245605
],
[
0.4150933623313904,
2.667348623275757,
1.5683223009109497
],
[
-0.7031499743461609,
-0.7890069484710693,
3.137423276901245
],
[
0.39142143726348877,
-0.37225085496902466,
-0.019426990300416946
],
[
-1.5655517578125,
-1.0858906507492065,
4.2041449546813965
],
[
-2.851106643676758,
2.825562000274658,
-0.03224131837487221
],
[
-0.1833132654428482,
0.3432691991329193,
3.3942160606384277
],
[
-2.6700634956359863,
-0.3959279954433441,
-1.6299246549606323
],
[
1.7444307804107666,
1.7046394348144531,
-5.459766387939453
],
[
-0.04448239132761955,
-0.04466433823108673,
-0.08238054066896439
],
[
2.010127305984497,
-0.9106940627098083,
-9.737927436828613
],
[
0.061475589871406555,
-0.9043354988098145,
-0.9727528691291809
],
[
-0.8533095121383667,
1.9334074258804321,
-11.346010208129883
],
[
-0.9065764546394348,
0.061981480568647385,
-0.9720699191093445
],
[
-0.7842308878898621,
-0.7984246611595154,
-15.591147422790527
],
[
-0.8020417094230652,
-0.7995905876159668,
-1.316035509109497
],
[
1.0187115669250488,
0.9547985196113586,
3.6335387229919434
],
[
0.7879595160484314,
0.7871601581573486,
1.1868760585784912
],
[
1.1847527027130127,
0.14304399490356445,
2.453564167022705
],
[
0.8877999186515808,
-0.07609497755765915,
0.9015056490898132
],
[
0.08348292857408524,
1.1457551717758179,
2.43078875541687
],
[
-0.0762840211391449,
0.8860029578208923,
0.9037511348724365
],
[
0.13163131475448608,
0.16375960409641266,
0.7194614410400391
],
[
0.03368758037686348,
0.03615089878439903,
0.048401009291410446
],
[
0.397255003452301,
2.670830011367798,
-1.5418847799301147
],
[
-0.09226060658693314,
-0.4759977459907532,
-3.7674453258514404
],
[
0.38198423385620117,
-0.37159478664398193,
0.04369942843914032
],
[
-0.7037765979766846,
-0.7995743155479431,
-3.167100191116333
],
[
-2.8578853607177734,
2.8408026695251465,
0.0641288310289383
],
[
-1.5601423978805542,
-1.1029611825942993,
-4.229312419891357
],
[
-2.6928622722625732,
-0.3953109085559845,
1.6682032346725464
],
[
-0.17315731942653656,
0.3686918318271637,
-3.4213712215423584
],
[
2.666795253753662,
0.40660470724105835,
-1.5503498315811157
],
[
-0.7052638530731201,
-0.04639697074890137,
-4.203489780426025
],
[
2.8406670093536377,
-2.856703996658325,
0.07324717938899994
],
[
-1.3534759283065796,
-1.4776209592819214,
-3.9638547897338867
],
[
-0.36486899852752686,
0.3887465000152588,
0.04610123857855797
],
[
-0.522041380405426,
-0.6515263915061951,
-3.5487051010131836
],
[
-0.3870399594306946,
-2.6947262287139893,
1.6715810298919678
],
[
0.6494384407997131,
-0.07369274646043777,
-3.1623358726501465
],
[
0.7953401803970337,
0.7950894832611084,
-1.2526021003723145
],
[
1.0047625303268433,
0.940454363822937,
-3.5479736328125
],
[
0.9003227949142456,
-0.07817699760198593,
-0.957755446434021
],
[
1.1637153625488281,
0.14002834260463715,
-2.38855242729187
],
[
-0.07604344934225082,
0.8971112370491028,
-0.9611894488334656
],
[
0.08854510635137558,
1.1317954063415527,
-2.366180658340454
],
[
0.03576425090432167,
0.03606317937374115,
-0.09351105242967606
],
[
0.13447430729866028,
0.16713273525238037,
-0.685928463935852
],
[
-0.0456995889544487,
-0.04677516967058182,
0.04844772070646286
],
[
1.7428343296051025,
1.6996023654937744,
5.535287857055664
],
[
0.05843260884284973,
-0.8991636633872986,
0.9375933408737183
],
[
2.0043346881866455,
-0.9101033806800842,
9.744223594665527
],
[
-0.9034899473190308,
0.059300318360328674,
0.9352757930755615
],
[
-0.8540244102478027,
1.9239261150360107,
11.299589157104492
],
[
-0.7966137528419495,
-0.7945496439933777,
1.2875782251358032
],
[
-0.7757865786552429,
-0.7913436889648438,
15.622197151184082
]
]
| null | [
[
444.56365966796875,
-2.5646560192108154,
0.005747999995946884
],
[
-2.5646560192108154,
446.1808166503906,
0.012649999931454659
],
[
0.005747999995946884,
0.012649999931454659,
143.2296142578125
]
]
| true | null | null | -97.595909 | null | 3.571101 | 15.661453 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:22:20 | 11084264854724260501963718201225018948303695642197045954919931070386675098442389539485139329396193509290024316215721041262391195268876447041152200961403337 | PO_1108426485472426050196371 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter0_T240_8_mp-1239196_elastic_0"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 9246478431795179023924589116129702164037444666589463108176865420586166131477083748875580520620842754302664583085341093651590763239318380735370953818071417 | CO_9246478431795179023924589 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
7.350852966308594,
0,
0
],
[
0,
7.350852966308594,
0
],
[
0,
0,
7.350852966308594
]
]
| [
[
0.26982900500297546,
0.3041970133781433,
0.22483700513839722
],
[
0.22308099269866943,
0.2157450020313263,
4.064136981964111
],
[
0.18263299763202667,
4.0918779373168945,
0.2157139927148819
],
[
0.15710599720478058,
4.054187774658203,
4.11285400390625
],
[
4.07578182220459,
0.21141499280929565,
0.22180600464344025
],
[
4.123721122741699,
0.16678999364376068,
4.06198787689209
],
[
4.126737117767334,
4.049601078033447,
0.15309900045394897
],
[
4.0337982177734375,
4.100549221038818,
4.074096202850342
],
[
0.15596699714660645,
2.0690150260925293,
2.050597906112671
],
[
0.20054100453853607,
2.0743141174316406,
5.9344258308410645
],
[
0.2412319928407669,
5.936408042907715,
2.07763409614563
],
[
0.3045850098133087,
5.90447998046875,
5.927556037902832
],
[
4.112936973571777,
2.0356109142303467,
2.061016082763672
],
[
4.119667053222656,
2.0479719638824463,
5.999996185302734
],
[
4.082074165344238,
5.996807098388672,
2.0718119144439697
],
[
4.051241874694824,
5.94401216506958,
5.936803817749023
],
[
2.091649055480957,
0.11009400337934494,
2.044156074523926
],
[
2.087116003036499,
0.18299999833106995,
5.959331035614014
],
[
2.0120410919189453,
4.032918930053711,
2.1107919216156006
],
[
2.1483280658721924,
4.015622138977051,
6.042399883270264
],
[
5.925848007202148,
0.1944269984960556,
2.067591905593872
],
[
5.891985893249512,
0.24039000272750854,
5.883453845977783
],
[
6.039596080780029,
4.082286834716797,
2.1162989139556885
],
[
5.912501811981201,
4.093031883239746,
5.902984142303467
],
[
2.044480085372925,
2.105004072189331,
0.140064999461174
],
[
2.0774409770965576,
2.1121299266815186,
4.017937183380127
],
[
2.1098170280456543,
5.89197301864624,
0.24968600273132324
],
[
2.083000898361206,
6.031422138214111,
4.089198112487793
],
[
5.933158874511719,
2.0865321159362793,
0.243026003241539
],
[
6.006761074066162,
2.0793159008026123,
4.084776878356934
],
[
5.922604084014893,
5.915799140930176,
0.25610798597335815
],
[
5.94874382019043,
5.913732051849365,
4.082801818847656
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2422695151894252007833006907060357095908091265010173454090396725915724592533652055961067448348335584633830610943280046560889040846102715044344643822998382 | 1 | VASP | DFT-PBE | null | [
[
0.9996391534805298,
0.30542129278182983,
1.6761674880981445
],
[
1.8404223918914795,
2.0019524097442627,
-0.9775992631912231
],
[
2.2298712730407715,
-1.3242193460464478,
1.5613813400268555
],
[
2.8925487995147705,
-0.5923375487327576,
-0.8415703773498535
],
[
-1.024153470993042,
1.935579776763916,
1.8561208248138428
],
[
-1.2424546480178833,
2.352855682373047,
-0.8077345490455627
],
[
-0.9385772943496704,
-0.6325797438621521,
2.883753538131714
],
[
-0.531585156917572,
-0.9099012613296509,
-0.8683209419250488
],
[
2.454996109008789,
0.6532800197601318,
1.2530686855316162
],
[
2.009772539138794,
1.274336576461792,
-2.11716365814209
],
[
1.6947417259216309,
-1.729209542274475,
0.9962838888168335
],
[
0.6764540076255798,
-1.4270521402359009,
-1.5052677392959595
],
[
-1.0805524587631226,
1.127894639968872,
0.9382255673408508
],
[
-1.3612955808639526,
1.032954454421997,
-2.565460205078125
],
[
-0.8204768300056458,
-2.8764283657073975,
0.9634426236152649
],
[
-0.7250449061393738,
-2.100989580154419,
-1.888223648071289
],
[
0.8224887847900391,
3.133312940597534,
1.1266666650772095
],
[
1.2436532974243164,
2.6709353923797607,
-1.999739170074463
],
[
1.1552226543426514,
-0.4998100996017456,
0.49905580282211304
],
[
0.14040805399417877,
-0.155012309551239,
-2.8964130878448486
],
[
-1.409641146659851,
2.060675621032715,
1.1775857210159302
],
[
-0.8323925733566284,
1.0880931615829468,
-0.9041207432746887
],
[
-2.8427798748016357,
-0.8743605613708496,
0.724227249622345
],
[
-1.670465350151062,
-1.056884527206421,
-1.6114968061447144
],
[
1.37522554397583,
0.2854726016521454,
2.7382876873016357
],
[
0.7781240940093994,
0.19612248241901398,
-0.24954402446746826
],
[
0.7881984114646912,
-1.942302942276001,
1.6252381801605225
],
[
0.9651198387145996,
-2.7909135818481445,
-1.0181785821914673
],
[
-1.8699201345443726,
0.9862132668495178,
1.4895498752593994
],
[
-2.565028429031372,
0.8258190751075745,
-1.1530383825302124
],
[
-1.3662456274032593,
-1.2417372465133667,
0.9618913531303406
],
[
-1.7862491607666016,
-1.777152419090271,
-1.0670331716537476
]
]
| null | [
[
118.52128601074219,
0.08468600362539291,
0.3559409976005554
],
[
0.08468600362539291,
118.61825561523438,
0.3090139925479889
],
[
0.3559409976005554,
0.3090139925479889,
118.78697204589844
]
]
| true | null | null | -99.61084 | null | 2.629672 | 3.560832 | {"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 | 2024-08-16T15:42:18 | 5910337447914396532854849860100018337650983548582970112035189176983489505301027518702680664122052158840036914427696419102046088579435256750071119429786082 | PO_5910337447914396532854849 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T960_0_mp-134_elastic_3",
"Al_iter_all_Al_iter0_T960_0_mp-134_elastic_15"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 7564993150092113746391302463094178357573238157528235738011305582787833852298116470706171155620149337261618526003029453138734424536172856812953516025187514 | CO_7564993150092113746391302 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al 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. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
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/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.