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
]
]
| [
[
0.002498999936506152,
0.04607899859547615,
0.0182460006326437
],
[
2.067255973815918,
2.0175390243530273,
7.615270137786865
],
[
7.654445171356201,
2.0543479919433594,
2.0380380153656006
],
[
2.051848888397217,
7.635663032531738,
2.104077100753784
],
[
4.112514019012451,
0.04196900129318237,
0.038989998400211334
],
[
6.074653148651123,
2.06060791015625,
8.035630226135254
],
[
4.641034126281738,
2.0852270126342773,
2.0997819900512695
],
[
6.11647891998291,
8.028288841247559,
2.0701160430908203
],
[
0.052028998732566833,
4.081089973449707,
0.03136499971151352
],
[
2.081242084503174,
6.134513854980469,
8.051712036132812
],
[
8.055554389953613,
6.114039897918701,
2.0560901165008545
],
[
2.0325300693511963,
4.570789813995361,
2.0828769207000732
],
[
4.099078178405762,
4.119855880737305,
0.08359099924564362
],
[
6.118030071258545,
6.12904691696167,
0.0174809992313385
],
[
4.143074035644531,
6.095147132873535,
2.0927720069885254
],
[
6.142899990081787,
4.178552150726318,
2.0429630279541016
],
[
0.0244510006159544,
0.048475999385118484,
4.078309059143066
],
[
2.0353751182556152,
2.04831600189209,
4.548296928405762
],
[
8.052397727966309,
2.0629470348358154,
6.105673789978027
],
[
2.0600531101226807,
8.027275085449219,
6.0820698738098145
],
[
4.098409175872803,
0.03412000089883804,
4.080056190490723
],
[
6.130034923553467,
2.076720952987671,
4.162438869476318
],
[
4.139482021331787,
2.0558159351348877,
6.097649097442627
],
[
6.108293056488037,
0.050857000052928925,
6.056641101837158
],
[
0.035969000309705734,
4.080740928649902,
4.107436180114746
],
[
2.0600130558013916,
6.07854700088501,
4.188035011291504
],
[
0.03936399891972542,
6.090412139892578,
6.111045837402344
],
[
2.0830039978027344,
4.137030124664307,
6.131196975708008
],
[
4.099427223205566,
4.075292110443115,
4.120551109313965
],
[
6.115084171295166,
6.073250770568848,
4.100365161895752
],
[
4.10574197769165,
6.098905086517334,
6.103057861328125
],
[
6.113216876983643,
4.068439960479736,
6.148386001586914
],
[
2.124735116958618,
2.065891981124878,
2.0202319622039795
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6197309847122418316986973430384433046940830879284920007288886083237568623165694994447091607370306627741346714950686925565352756917873836708431854005789350 | 1 | VASP | DFT-PBE | null | [
[
0.2416292428970337,
0.08115751296281815,
0.12153120338916779
],
[
-0.06391412764787674,
0.05852118879556656,
0.5976641774177551
],
[
0.660598635673523,
0.020521530881524086,
0.037539299577474594
],
[
0.03820455074310303,
0.6120359301567078,
-0.060881949961185455
],
[
-0.186273455619812,
0.0942334234714508,
0.15450714528560638
],
[
0.10787025839090347,
-0.014664269983768463,
-0.5073806643486023
],
[
-0.7876598834991455,
-0.06105165183544159,
-0.09306011348962784
],
[
-0.08466856926679611,
-0.4847673773765564,
-0.0033397399820387363
],
[
0.1471865028142929,
-0.07842536270618439,
0.15376915037631989
],
[
-0.048802949488162994,
-0.08887757360935211,
-0.42479318380355835
],
[
-0.6041086316108704,
-0.006989430170506239,
-0.0029517400544136763
],
[
0.09048014879226685,
-0.5704124569892883,
-0.0460297092795372
],
[
-0.18304118514060974,
-0.22777512669563293,
0.027230320498347282
],
[
-0.06946560740470886,
-0.08543801307678223,
-0.012510569766163826
],
[
0.6034898161888123,
0.0014264100464060903,
-0.04218386113643646
],
[
-0.03143075108528137,
0.5411953330039978,
0.056200429797172546
],
[
0.1625041365623474,
-0.004814830143004656,
-0.06343071907758713
],
[
0.096835657954216,
0.05653379112482071,
-0.6445719003677368
],
[
-0.5762989521026611,
-0.003167229937389493,
0.0282155591994524
],
[
0.016377869993448257,
-0.5224600434303284,
-0.010531280189752579
],
[
-0.12920966744422913,
0.12489806115627289,
-0.0860789567232132
],
[
0.03803899139165878,
0.021047839894890785,
0.6103650331497192
],
[
0.6023462414741516,
0.02334362082183361,
-0.08094052970409393
],
[
-0.0352405309677124,
-0.15798532962799072,
0.12228003144264221
],
[
0.1257523149251938,
-0.06705936044454575,
-0.12129081785678864
],
[
0.01861741952598095,
0.006093210075050592,
0.46215832233428955
],
[
-0.07834157347679138,
0.02052886039018631,
-0.031669389456510544
],
[
0.0007668599719181657,
0.5460312962532043,
-0.028026670217514038
],
[
-0.0980852022767067,
-0.08974538743495941,
-0.1927826851606369
],
[
-0.018895599991083145,
0.05130505934357643,
0.07120972126722336
],
[
0.08747021853923798,
0.01205363031476736,
0.025125449523329735
],
[
-0.07103036344051361,
0.17596541345119476,
-0.13657522201538086
],
[
0.028386810794472694,
0.016756819561123848,
0.12119466811418533
]
]
| null | [
[
19.628616333007812,
0.14528700709342957,
0.21545200049877167
],
[
0.14528700709342957,
19.64385223388672,
0.11783099919557571
],
[
0.21545200049877167,
0.11783099919557571,
19.8261661529541
]
]
| true | null | null | -120.248833 | null | 0.401259 | 0.795484 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:28:35 | 1414988705277321335022579797028343979952372828527414417910982279626021351144212092453208342283779641112095886000583055431395492140035784839704180724814638 | PO_1414988705277321335022579 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T240_0_mp-134_interstitials_FCC2_9"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 6347974124004570069129998515252752371619316330459149896448795165307776116044549926372577583303422257109696711419418614446847403031184398187009976172208682 | CO_6347974124004570069129998 | 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
]
]
| [
[
0.26161301136016846,
1.9689639806747437,
3.22434401512146
],
[
0.08243799954652786,
1.9680180549621582,
15.5350341796875
],
[
0.26075100898742676,
5.950200080871582,
3.241070032119751
],
[
0.06579499691724777,
5.966507911682129,
15.546788215637207
],
[
3.8611040115356445,
1.9708549976348877,
3.1564650535583496
],
[
3.937899112701416,
1.967919945716858,
15.475580215454102
],
[
3.8575708866119385,
5.923119068145752,
3.1700360774993896
],
[
3.935054063796997,
5.938722133636475,
15.485930442810059
],
[
1.9720959663391113,
7.004889011383057,
5.259198188781738
],
[
1.9730370044708252,
7.151331901550293,
17.619503021240234
],
[
1.9709270000457764,
3.9391510486602783,
3.1260759830474854
],
[
1.9767539501190186,
3.9411420822143555,
15.47547435760498
],
[
5.871251106262207,
7.003835201263428,
5.197281837463379
],
[
5.850685119628906,
7.119626998901367,
17.570144653320312
],
[
5.873642921447754,
3.9320430755615234,
3.0697269439697266
],
[
5.831630229949951,
3.9398059844970703,
15.422978401184082
],
[
2.0600969791412354,
1.937371015548706,
2.847172975540161
],
[
1.9755810499191284,
1.968338966369629,
13.647899627685547
],
[
2.058032989501953,
5.977593898773193,
2.9151411056518555
],
[
1.976140022277832,
5.923447132110596,
13.660622596740723
],
[
5.646985054016113,
1.9356679916381836,
2.7592990398406982
],
[
5.876288890838623,
1.9679930210113525,
13.609394073486328
],
[
5.643494129180908,
5.947659969329834,
2.8595550060272217
],
[
5.875354766845703,
5.917626857757568,
13.610116004943848
],
[
0.03671500086784363,
0.0004330000083427876,
4.95506477355957
],
[
0.030546000227332115,
7.168724060058594,
19.511810302734375
],
[
0.03582900017499924,
3.9387879371643066,
4.974391937255859
],
[
0.03307399898767471,
3.9418909549713135,
17.34897804260254
],
[
3.94366192817688,
7.169384956359863,
7.054417133331299
],
[
3.9435861110687256,
7.165616989135742,
19.458850860595703
],
[
3.946428060531616,
3.93892502784729,
4.920901775360107
],
[
3.942456007003784,
3.942315101623535,
17.308534622192383
],
[
1.9789890050888062,
0.39695900678634644,
9.386775016784668
],
[
1.968034029006958,
7.160608768463135,
23.762720108032227
],
[
1.9773139953613281,
3.9134459495544434,
9.262791633605957
],
[
1.9777439832687378,
3.958343982696533,
21.639907836914062
],
[
5.825003147125244,
0.34470999240875244,
9.438020706176758
],
[
5.8885498046875,
7.161496162414551,
23.800872802734375
],
[
5.804752826690674,
3.88810396194458,
9.321301460266113
],
[
5.851497173309326,
3.9368600845336914,
21.695674896240234
],
[
0.10920900106430054,
2.0285658836364746,
9.240208625793457
],
[
0.2632420063018799,
1.9921859502792358,
21.556520462036133
],
[
0.08735600113868713,
5.5690131187438965,
9.121861457824707
],
[
0.2653389871120453,
5.4913330078125,
21.44700813293457
],
[
3.935457944869995,
2.002453088760376,
9.304661750793457
],
[
3.861452102661133,
1.988808035850525,
21.62139892578125
],
[
3.934899091720581,
5.51598596572876,
9.180253982543945
],
[
3.855832099914551,
5.454686164855957,
21.50787353515625
],
[
0.04044400155544281,
0.43219900131225586,
7.515042781829834
],
[
0.08422400057315826,
0.4584220051765442,
19.85662841796875
],
[
0.03467399999499321,
3.9352269172668457,
7.393617153167725
],
[
0.03374199941754341,
3.9255011081695557,
19.773452758789062
],
[
3.9394121170043945,
0.41400301456451416,
7.565873146057129
],
[
3.932018995285034,
0.42526599764823914,
19.918596267700195
],
[
3.9407830238342285,
3.9309449195861816,
7.432151794433594
],
[
3.9467570781707764,
3.9221858978271484,
19.817167282104492
],
[
1.9781160354614258,
1.9825990200042725,
11.133655548095703
],
[
2.060868978500366,
1.9858009815216064,
21.924545288085938
],
[
1.97365403175354,
5.500302791595459,
10.99422836303711
],
[
2.0470869541168213,
6.08885383605957,
21.867095947265625
],
[
5.873488903045654,
1.9801629781723022,
11.166757583618164
],
[
5.645343780517578,
1.9771100282669067,
22.01569175720215
],
[
5.8712639808654785,
5.480217933654785,
11.043966293334961
],
[
5.640023231506348,
6.038617134094238,
21.92958641052246
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3860180486914260965970290611949247441112644001212485785812901892861704074155072005699660300066663024934350776128793327562036454256392692297803860007770025 | 1 | VASP | DFT-PBE | null | [
[
-0.2398165762424469,
-0.06517337262630463,
5.15814208984375
],
[
2.0013508796691895,
-0.08275386691093445,
1.3196189403533936
],
[
-0.06478116661310196,
0.4746388792991638,
4.592061519622803
],
[
1.583208441734314,
1.342671513557434,
1.7229554653167725
],
[
0.12084247171878815,
0.37521135807037354,
4.470176696777344
],
[
-0.08191411942243576,
-0.08272513747215271,
-0.07349716126918793
],
[
-0.26439157128334045,
-0.2616308927536011,
4.127645492553711
],
[
-0.019390380010008812,
0.650483250617981,
0.418743759393692
],
[
-0.01743263006210327,
-4.650182247161865,
0.8265582323074341
],
[
0.04059864953160286,
-0.6373267769813538,
-0.467987060546875
],
[
-0.17243634164333344,
0.33729657530784607,
1.1715552806854248
],
[
0.0949738472700119,
0.036256369203329086,
0.06405004113912582
],
[
-0.9920852780342102,
-4.564198970794678,
-0.6912699341773987
],
[
-1.5793346166610718,
-1.333540916442871,
-1.7871742248535156
],
[
-0.6215534210205078,
-0.10087484121322632,
-0.354159951210022
],
[
-2.0060226917266846,
0.06378214061260223,
-1.4310102462768555
],
[
0.011683870106935501,
-2.2087059020996094,
-6.682738304138184
],
[
-0.048731110990047455,
-0.10030560940504074,
0.15230442583560944
],
[
0.10763423889875412,
3.0895323753356934,
-0.1870533525943756
],
[
-0.10697285085916519,
0.32058748602867126,
-0.12023889273405075
],
[
-0.10015763342380524,
-2.274409532546997,
-7.808905124664307
],
[
-0.7673524618148804,
-0.13683095574378967,
-0.5101147294044495
],
[
-0.42495599389076233,
2.016162157058716,
-0.35866862535476685
],
[
-0.7409234642982483,
0.06827349215745926,
-0.893963634967804
],
[
0.8672950863838196,
-0.1628129929304123,
1.3897510766983032
],
[
0.7278000116348267,
0.03238803148269653,
0.8416674137115479
],
[
0.8924347162246704,
-0.10835328698158264,
1.6250110864639282
],
[
0.8050969243049622,
0.11150205880403519,
0.27726122736930847
],
[
0.132320374250412,
-0.46654102206230164,
0.2992875277996063
],
[
0.03605867922306061,
-0.17944423854351044,
0.038014501333236694
],
[
0.2066483050584793,
-0.11072637140750885,
0.5666369199752808
],
[
0.014653529971837997,
0.07541140913963318,
-0.3093089461326599
],
[
0.3136975169181824,
2.3138062953948975,
0.25700289011001587
],
[
-0.5354494452476501,
-1.2613589763641357,
-1.8978862762451172
],
[
0.3381260335445404,
-1.700729489326477,
-1.2330567836761475
],
[
0.2997688055038452,
1.3879681825637817,
-0.8801575303077698
],
[
-2.5535855293273926,
1.3017210960388184,
1.8555909395217896
],
[
0.4171890616416931,
-0.7385998368263245,
-1.6656478643417358
],
[
-3.078648805618286,
-2.419018507003784,
0.31868231296539307
],
[
-1.818687915802002,
0.9552490711212158,
0.4854412376880646
],
[
3.0539045333862305,
2.382249593734741,
-0.28810662031173706
],
[
-0.20989052951335907,
1.391908049583435,
-3.3866641521453857
],
[
2.585338592529297,
-1.3064247369766235,
-1.78240966796875
],
[
0.38852566480636597,
-3.8509316444396973,
-3.5623745918273926
],
[
-0.3259257376194,
1.708500862121582,
1.2002419233322144
],
[
0.06994734704494476,
1.4579664468765259,
-2.9528932571411133
],
[
-0.3258969485759735,
-2.350285768508911,
-0.18230317533016205
],
[
-0.5123417377471924,
-5.925534725189209,
-2.6323697566986084
],
[
0.6883261203765869,
4.023360252380371,
-0.6309207081794739
],
[
1.794741153717041,
4.2894439697265625,
-2.881950855255127
],
[
0.7873123288154602,
-0.7225653529167175,
-1.2901661396026611
],
[
0.6116777658462524,
-1.2488718032836914,
-2.7524492740631104
],
[
0.006624159868806601,
3.3958945274353027,
0.07376962155103683
],
[
-0.35171395540237427,
3.8034157752990723,
-1.3099448680877686
],
[
-0.04628567025065422,
-0.9779185056686401,
-1.0779739618301392
],
[
0.2708440124988556,
-1.4226807355880737,
-2.2899577617645264
],
[
0.03879496827721596,
0.9043267965316772,
1.158044695854187
],
[
0.11164121329784393,
-0.7925570607185364,
7.185787200927734
],
[
-0.005869340151548386,
-3.395425319671631,
-0.03791065886616707
],
[
0.6547763347625732,
6.822936534881592,
0.4277775287628174
],
[
-0.7877246141433716,
0.6487721800804138,
1.5231118202209473
],
[
-0.18426257371902466,
-1.2015559673309326,
8.586386680603027
],
[
-0.6985750198364258,
-4.0337958335876465,
0.76673424243927
],
[
-0.3905355930328369,
5.0929999351501465,
1.511055588722229
]
]
| null | [
[
416.4389953613281,
7.1786208152771,
-0.5565080046653748
],
[
7.1786208152771,
288.85382080078125,
35.021240234375
],
[
-0.5565080046653748,
35.021240234375,
136.88253784179688
]
]
| true | null | null | -126.221329 | null | 2.927055 | 8.672008 | {"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 | 2024-08-16T14:33:36 | 5222843920787519546622813264013591534748133374162226071843973365925659331006054922685729978349728979321924030391325459235498651546680130463791721646512716 | PO_5222843920787519546622813 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter0_T240_8_mp-1239196_elastic_2"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 11626675399266416774845804850328317604009625797723275259005308076750667276769203363112974853984219504859303011940300046414882019998580710631098706632705247 | CO_1162667539926641677484580 | 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,
2.2052559852600098,
0
],
[
0,
7.350852966308594,
0
],
[
0,
0,
7.350852966308594
]
]
| [
[
0.44234099984169006,
0.3199880123138428,
0.20967300236225128
],
[
0.4429529905319214,
0.2537980079650879,
4.049333095550537
],
[
0.46176400780677795,
4.148713111877441,
0.13392700254917145
],
[
0.4916990101337433,
4.1142120361328125,
4.119203090667725
],
[
4.03823709487915,
7.570948123931885,
0.24463599920272827
],
[
4.006646156311035,
7.518284797668457,
4.071165084838867
],
[
4.045962810516357,
4.028058052062988,
0.19178999960422516
],
[
4.045228958129883,
4.104025840759277,
4.095605850219727
],
[
0.4864859879016876,
2.1124770641326904,
2.144465923309326
],
[
0.4573439955711365,
2.148603916168213,
5.980257034301758
],
[
0.31889501214027405,
6.1630659103393555,
2.0902469158172607
],
[
0.3195140063762665,
6.108652114868164,
5.913623809814453
],
[
4.0969438552856445,
2.051624059677124,
2.0755670070648193
],
[
4.036476135253906,
2.051331043243408,
5.951192855834961
],
[
4.048315048217773,
5.999082088470459,
2.092689037322998
],
[
4.027987957000732,
5.90652322769165,
5.957759857177734
],
[
2.125282049179077,
7.502391815185547,
2.1074531078338623
],
[
2.159356117248535,
7.562304973602295,
5.925957202911377
],
[
2.0967209339141846,
4.0744309425354,
2.050718069076538
],
[
2.1475911140441895,
4.073200225830078,
5.959743022918701
],
[
5.8547258377075195,
7.330301761627197,
2.063469886779785
],
[
5.8004841804504395,
7.389376163482666,
5.9073262214660645
],
[
5.663043022155762,
4.03551721572876,
2.0320639610290527
],
[
5.709043979644775,
3.9851579666137695,
5.977635860443115
],
[
2.132124900817871,
2.0706660747528076,
0.20858299732208252
],
[
2.1132030487060547,
2.086699962615967,
4.063899040222168
],
[
2.1301629543304443,
5.936337947845459,
0.23146100342273712
],
[
2.1304190158843994,
5.954399108886719,
4.053472995758057
],
[
5.719752788543701,
2.008064031600952,
0.13046300411224365
],
[
5.667064189910889,
1.990056037902832,
4.123410224914551
],
[
5.7339019775390625,
5.875432968139648,
0.23797200620174408
],
[
5.7065348625183105,
5.923694133758545,
4.075290203094482
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4490353567550435116776477578578062489452162699438896311074010310997615244309038132841164946842863824146829304686687637749276558553967739955988885461457032 | 1 | VASP | DFT-PBE | null | [
[
1.3553388118743896,
2.9314372539520264,
2.2489469051361084
],
[
1.173795223236084,
3.0631659030914307,
-0.38825440406799316
],
[
1.076560139656067,
0.5918951034545898,
2.077559232711792
],
[
1.7756257057189941,
0.4224356412887573,
-0.7655276656150818
],
[
-1.2618796825408936,
1.8038069009780884,
1.5606318712234497
],
[
-1.129062533378601,
2.277254819869995,
-0.6824753284454346
],
[
-2.103848695755005,
-0.651258647441864,
2.3665499687194824
],
[
-1.1554903984069824,
-1.2106596231460571,
-1.006121039390564
],
[
1.640306830406189,
1.1507230997085571,
0.23286578059196472
],
[
1.7035963535308838,
1.4287230968475342,
-2.229227304458618
],
[
1.6712005138397217,
-0.28099697828292847,
0.40532737970352173
],
[
2.36976957321167,
-0.3475857973098755,
-1.4989562034606934
],
[
-1.1026629209518433,
0.12740479409694672,
0.7897575497627258
],
[
-2.0457236766815186,
0.5020071268081665,
-2.2671895027160645
],
[
-2.1874492168426514,
-3.08975887298584,
0.6894583106040955
],
[
-1.9396488666534424,
-2.030733108520508,
-1.973439335823059
],
[
2.0401668548583984,
2.9867498874664307,
0.4629688560962677
],
[
1.5437333583831787,
2.132429599761963,
-1.9989385604858398
],
[
1.0135072469711304,
-0.052062541246414185,
0.8838246464729309
],
[
1.7275656461715698,
-0.4443148076534271,
-2.294191837310791
],
[
-1.5859205722808838,
0.5097001194953918,
0.9243547916412354
],
[
-1.9620281457901,
0.6432439684867859,
-1.3144892454147339
],
[
-1.5348869562149048,
-1.146471381187439,
0.9358158707618713
],
[
-1.4009041786193848,
-1.102127194404602,
-2.166369915008545
],
[
1.882476568222046,
1.0655194520950317,
2.360308885574341
],
[
1.5242094993591309,
0.7808506488800049,
-0.4275229871273041
],
[
1.0683367252349854,
-1.773004412651062,
1.7323871850967407
],
[
0.9756401181221008,
-2.1759016513824463,
-0.47537004947662354
],
[
-1.0812110900878906,
-0.8971195220947266,
2.158855676651001
],
[
-1.6185779571533203,
-0.20641136169433594,
-0.8785580992698669
],
[
-1.4348504543304443,
-3.682244062423706,
1.5239211320877075
],
[
-0.9977537393569946,
-3.3265480995178223,
-0.9869425296783447
]
]
| null | [
[
186.3439483642578,
32.84244155883789,
1.0347739458084106
],
[
32.84244155883789,
123.47119140625,
0.09759999811649323
],
[
1.0347739458084106,
0.09759999811649323,
120.7052001953125
]
]
| true | null | null | -89.594017 | null | 2.702653 | 4.23557 | {"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 | 2024-08-16T15:14:01 | 6993047463771508589061943284243637236156190227498980093170182709221173925505561828829561198821175974405123684329718819921541670533929974806742217290937033 | PO_6993047463771508589061943 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T240_0_mp-134_elastic_8"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 12091627282591204809158934019349281470841059673780459985229433694452306407345817042007907717573321041079868050289637473876297080839813886894775968947422031 | CO_1209162728259120480915893 | 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,
24.758792877197266
]
]
| [
[
0.2888669967651367,
2.019843101501465,
3.2114129066467285
],
[
0.30901598930358887,
2.0236449241638184,
15.628711700439453
],
[
0.3420589864253998,
5.553404808044434,
3.148838996887207
],
[
0.3388589918613434,
5.52308988571167,
15.44796085357666
],
[
3.885624885559082,
2.000663995742798,
3.075330972671509
],
[
3.9321041107177734,
2.0723860263824463,
15.453218460083008
],
[
3.899030923843384,
5.6522722244262695,
2.922697067260742
],
[
3.8937859535217285,
5.633971214294434,
15.340461730957031
],
[
1.9863239526748657,
0.27182498574256897,
3.2569808959960938
],
[
2.0140058994293213,
0.1938599944114685,
15.669160842895508
],
[
2.020867109298706,
3.8657779693603516,
3.116152048110962
],
[
2.0695788860321045,
3.8973870277404785,
15.472826957702637
],
[
5.546445846557617,
0.380950003862381,
3.0208139419555664
],
[
5.523557186126709,
0.3635979890823364,
15.457914352416992
],
[
5.67625617980957,
3.887769937515259,
2.912893056869507
],
[
5.622457981109619,
3.9615609645843506,
15.345588684082031
],
[
1.979146957397461,
1.9240880012512207,
1.194619059562683
],
[
1.9733799695968628,
1.864524006843567,
13.682415962219238
],
[
1.8848919868469238,
5.75800085067749,
1.194854974746704
],
[
2.055053949356079,
5.704288005828857,
13.546571731567383
],
[
5.735392093658447,
1.9522349834442139,
1.1709669828414917
],
[
5.789714813232422,
2.048067092895508,
13.586838722229004
],
[
5.835761070251465,
5.750988960266113,
1.1492559909820557
],
[
5.7854719161987305,
5.898280143737793,
13.505064964294434
],
[
7.139310836791992,
0.18468500673770905,
5.064113140106201
],
[
0.11961600184440613,
0.15730799734592438,
17.38306999206543
],
[
0.12780100107192993,
3.9588019847869873,
5.013763904571533
],
[
0.1400189995765686,
3.9460320472717285,
17.37056541442871
],
[
3.961237907409668,
0.11475799977779388,
4.993762969970703
],
[
3.9159109592437744,
0.12776100635528564,
17.382308959960938
],
[
3.967060089111328,
3.9301021099090576,
4.935035228729248
],
[
3.9735450744628906,
3.9690229892730713,
17.308446884155273
],
[
2.011467933654785,
0.34737399220466614,
9.12680435180664
],
[
1.957764983177185,
0.2818009853363037,
21.44910430908203
],
[
2.016479969024658,
3.956376075744629,
9.35493278503418
],
[
2.042443037033081,
3.8270859718322754,
21.685251235961914
],
[
5.56190299987793,
0.37315601110458374,
9.316040992736816
],
[
5.577534198760986,
0.3614549934864044,
21.697534561157227
],
[
5.683189868927002,
3.8827850818634033,
9.47132682800293
],
[
5.623802185058594,
3.856851100921631,
21.795974731445312
],
[
0.27223700284957886,
2.0268709659576416,
9.077856063842773
],
[
0.28136199712753296,
1.9917000532150269,
21.43522071838379
],
[
0.36572501063346863,
5.588007926940918,
9.317496299743652
],
[
0.3602609932422638,
5.504109859466553,
21.660573959350586
],
[
3.974311113357544,
2.0549280643463135,
9.280969619750977
],
[
3.882049083709717,
2.0292530059814453,
21.7611026763916
],
[
3.905273914337158,
5.669216156005859,
9.48373031616211
],
[
3.8768808841705322,
5.727011203765869,
21.857017517089844
],
[
0.07064999639987946,
0.10620799660682678,
7.358293056488037
],
[
0.02918899990618229,
7.151014804840088,
19.660972595214844
],
[
0.1111849993467331,
3.902585029602051,
7.360160827636719
],
[
0.10362699627876282,
4.008148193359375,
19.72324562072754
],
[
3.9388139247894287,
0.04222400113940239,
7.364756107330322
],
[
3.893325090408325,
0.1367429941892624,
19.747652053833008
],
[
3.918621063232422,
3.9901559352874756,
7.494825839996338
],
[
3.9573519229888916,
3.9168310165405273,
19.83458137512207
],
[
2.041987895965576,
2.0650970935821533,
11.118823051452637
],
[
1.9493720531463623,
1.9033180475234985,
23.454349517822266
],
[
2.0004169940948486,
5.842860221862793,
11.205684661865234
],
[
1.9817240238189697,
5.820105075836182,
23.582931518554688
],
[
5.886417865753174,
1.9128799438476562,
11.229598045349121
],
[
5.774005889892578,
1.9925949573516846,
23.582292556762695
],
[
5.76985502243042,
5.787483215332031,
11.229828834533691
],
[
5.856791973114014,
5.760997772216797,
23.599397659301758
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3887951461387260366891514482398813158185103650361964579250643125947999302132562265725857792650243641842080457924934391357847723408860637836990535577868565 | 1 | VASP | DFT-PBE | null | [
[
-0.5258383750915527,
0.5502704381942749,
0.03659754991531372
],
[
-0.5230546593666077,
0.5647974610328674,
-0.010156909935176373
],
[
-1.286667823791504,
1.6571811437606812,
0.021265219897031784
],
[
-1.110137701034546,
1.6240061521530151,
-0.2956041097640991
],
[
-1.373855710029602,
1.4387379884719849,
0.09574150294065475
],
[
-1.554154396057129,
0.7996960878372192,
0.20333081483840942
],
[
-0.6248902678489685,
0.03054882027208805,
-0.09717606008052826
],
[
-0.46629974246025085,
0.6411519050598145,
-0.13347052037715912
],
[
0.6366121768951416,
-0.4232487678527832,
0.18624207377433777
],
[
0.668270468711853,
0.11139936745166779,
-0.23243558406829834
],
[
1.16023850440979,
-0.8501447439193726,
-0.15325947105884552
],
[
0.7186148762702942,
-1.2016801834106445,
0.045932039618492126
],
[
1.6021687984466553,
-1.9363664388656616,
0.32444941997528076
],
[
1.744479775428772,
-1.3108396530151367,
0.1149943396449089
],
[
-0.13052530586719513,
-0.6628757119178772,
0.15150651335716248
],
[
0.671994686126709,
-0.9597308039665222,
-0.25253796577453613
],
[
-0.0024112099781632423,
0.04380565881729126,
0.456084668636322
],
[
0.054363660514354706,
0.08355815708637238,
-0.4066256284713745
],
[
0.20771610736846924,
0.04957786947488785,
0.9642894864082336
],
[
-0.07283242046833038,
0.12144569307565689,
1.3064907789230347
],
[
0.1713179647922516,
0.39537617564201355,
0.8029545545578003
],
[
0.11768028885126114,
0.15216520428657532,
0.968210756778717
],
[
0.10498840361833572,
0.1867905855178833,
1.566361904144287
],
[
0.09039533883333206,
0.004922139924019575,
2.0950121879577637
],
[
-0.025166040286421776,
-0.0515640489757061,
-2.001143217086792
],
[
-0.1788325011730194,
-0.07135575264692307,
-1.733084797859192
],
[
-0.128001406788826,
-0.37531304359436035,
-1.0572316646575928
],
[
-0.009853430092334747,
-0.251986563205719,
-1.0133620500564575
],
[
-0.04649313911795616,
0.005331790074706078,
-1.047609567642212
],
[
0.04766613990068436,
0.01618443988263607,
-0.9181531667709351
],
[
0.08246348798274994,
0.044342510402202606,
-0.004493480082601309
],
[
-0.06726496666669846,
-0.06857383996248245,
0.24397796392440796
],
[
0.932282567024231,
-0.5862959623336792,
-0.009396780282258987
],
[
0.7855795621871948,
-0.65482497215271,
-0.1152394562959671
],
[
1.2405140399932861,
-1.5639044046401978,
-0.2796459197998047
],
[
0.9985128045082092,
-0.45470815896987915,
-0.07141481339931488
],
[
1.5031565427780151,
-1.8745769262313843,
-0.1873522847890854
],
[
1.283060073852539,
-1.3309733867645264,
-0.35228800773620605
],
[
0.19900868833065033,
-0.20381991565227509,
0.03303071856498718
],
[
0.23381437361240387,
-0.0523352287709713,
0.06435518711805344
],
[
-0.1908273696899414,
0.7179500460624695,
0.28518980741500854
],
[
-0.7751227021217346,
0.9123004674911499,
-0.16971439123153687
],
[
-1.6858934164047241,
1.527556300163269,
-0.3029891550540924
],
[
-1.1094982624053955,
1.4735099077224731,
0.24276570975780487
],
[
-1.743768572807312,
1.1361804008483887,
-0.04111659154295921
],
[
-0.939450740814209,
0.5126867890357971,
-0.37134847044944763
],
[
-0.509766161441803,
0.15160398185253143,
-0.12467704713344574
],
[
-0.384592741727829,
-0.45244863629341125,
-0.17263264954090118
],
[
0.08179087191820145,
-0.27555057406425476,
1.6606322526931763
],
[
-0.2244371771812439,
-0.19204433262348175,
2.121248245239258
],
[
-0.0017824199749156833,
0.21972064673900604,
1.3979688882827759
],
[
-0.08682359009981155,
-0.3320743143558502,
1.0422664880752563
],
[
-0.0596139095723629,
-0.004818660207092762,
1.1593132019042969
],
[
0.15966005623340607,
0.0392981581389904,
1.2245173454284668
],
[
0.08423198759555817,
0.06358841061592102,
-0.2052588164806366
],
[
-0.09317401051521301,
0.12917935848236084,
0.15375828742980957
],
[
-0.15137170255184174,
-0.21465088427066803,
0.20142747461795807
],
[
-0.2802804112434387,
-0.035397760570049286,
0.19458940625190735
],
[
0.01601048931479454,
0.3333565592765808,
-1.0504136085510254
],
[
0.022137949243187904,
0.12671008706092834,
-1.0165785551071167
],
[
0.1308043748140335,
0.2395380586385727,
-1.016411304473877
],
[
0.37763240933418274,
0.1835591048002243,
-1.1113827228546143
],
[
0.22056379914283752,
0.030094660818576813,
-1.8005448579788208
],
[
0.014897489920258522,
0.0739760771393776,
-1.6097755432128906
]
]
| null | [
[
104.89397430419922,
-5.778662204742432,
-2.0626559257507324
],
[
-5.778662204742432,
105.04890441894531,
-2.83713698387146
],
[
-2.0626559257507324,
-2.83713698387146,
76.55359649658203
]
]
| true | null | null | -206.676208 | null | 1.203653 | 2.534113 | {"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 | 2024-08-16T14:44:17 | 12781711673596896343280127570308293748899169225446526762583668796920362986902068691937613311650990213670935698825564872181927118869869108029364557377568493 | PO_1278171167359689634328012 | {"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 | 8058966843345905398831763525143345446515384156250886855975235720196505126281424749563979016355748389642726153436251134327526767587763844662897954961909954 | CO_8058966843345905398831763 | 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
]
]
| [
[
2.1755330562591553,
2.50006103515625,
0.076214998960495
],
[
0.06885100156068802,
1.9725090265274048,
2.0224950313568115
],
[
2.0471510887145996,
0.06457299739122391,
2.3932979106903076
],
[
4.126158237457275,
0.041717998683452606,
8.067770957946777
],
[
6.107663154602051,
2.358652114868164,
0.06069700047373772
],
[
4.083249092102051,
1.9723809957504272,
1.9182080030441284
],
[
6.106990814208984,
0.04926399886608124,
2.397454023361206
],
[
0.058058999478816986,
4.001404762268066,
0.06829699873924255
],
[
2.0495920181274414,
5.75180196762085,
0.10172899812459946
],
[
0.02143700048327446,
6.200992107391357,
2.0204360485076904
],
[
1.939650058746338,
4.07845401763916,
2.1169679164886475
],
[
4.122076988220215,
4.056423187255859,
0.019089000299572945
],
[
6.116136074066162,
5.7014970779418945,
0.07256799936294556
],
[
4.033683776855469,
6.2284770011901855,
1.9487509727478027
],
[
6.161990165710449,
4.043313980102539,
2.0871739387512207
],
[
0.02390800043940544,
0.034790001809597015,
4.123617172241211
],
[
2.040571928024292,
2.080374002456665,
4.099483013153076
],
[
0.1215749979019165,
2.032140016555786,
6.210093021392822
],
[
2.182382106781006,
0.027115000411868095,
5.7449870109558105
],
[
4.065042972564697,
0.09129100292921066,
4.035987854003906
],
[
6.18191385269165,
2.0935909748077393,
4.048880100250244
],
[
4.099880218505859,
1.9972009658813477,
6.1875081062316895
],
[
6.030386924743652,
0.157710999250412,
5.738601207733154
],
[
0.07047700136899948,
4.058967113494873,
4.152009010314941
],
[
2.071347951889038,
6.063893795013428,
4.041412830352783
],
[
0.003871999913826585,
6.246324062347412,
6.293266773223877
],
[
2.005547046661377,
4.110447883605957,
6.079348087310791
],
[
4.086198806762695,
4.094967842102051,
4.038509845733643
],
[
6.117745876312256,
6.113684177398682,
4.145266056060791
],
[
4.086207866668701,
6.2221879959106445,
6.191911220550537
],
[
6.165782928466797,
4.053534030914307,
6.135799884796143
],
[
1.2635849714279175,
0.10036200284957886,
0.007269999943673611
],
[
6.954723834991455,
8.03982925415039,
8.059297561645508
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3503254470806848097115723949136841311432435653581443982044803977088924258347249249671957988185732097308489191414713720316111734847675330624118984793696151 | 1 | VASP | DFT-PBE | null | [
[
-0.228424072265625,
-1.1186399459838867,
-0.1637556552886963
],
[
-0.022531680762767792,
-0.047573260962963104,
-0.12431751936674118
],
[
0.22263546288013458,
-0.05290811136364937,
-0.37858515977859497
],
[
-0.03165882080793381,
0.04808657988905907,
0.16340714693069458
],
[
-0.21899625658988953,
-0.7285521030426025,
0.003473839955404401
],
[
0.06878452748060226,
0.3826753795146942,
0.6777424216270447
],
[
-0.3477340638637543,
-0.08181408047676086,
-0.6513236165046692
],
[
-0.03952578082680702,
0.337625652551651,
0.02472078986465931
],
[
0.35995930433273315,
0.41592416167259216,
-0.1771307736635208
],
[
-0.00914424005895853,
-0.13089251518249512,
0.0018112299731001258
],
[
0.4047609567642212,
0.05289594829082489,
0.6704609990119934
],
[
0.0954957902431488,
0.5789361000061035,
0.05302036926150322
],
[
-0.46294692158699036,
0.4693172574043274,
0.15487724542617798
],
[
0.2518065273761749,
-0.5379512906074524,
0.434632807970047
],
[
-0.20378726720809937,
0.19177094101905823,
0.7325652837753296
],
[
0.3244279623031616,
-0.04916822165250778,
0.14617030322551727
],
[
0.1972217559814453,
0.580001175403595,
-0.021529819816350937
],
[
-0.10107673704624176,
-0.34642839431762695,
-0.07151681929826736
],
[
-0.28186947107315063,
-0.030954979360103607,
0.4773835837841034
],
[
0.25872325897216797,
-0.03592162951827049,
-0.22832481563091278
],
[
-0.2618938088417053,
0.7584741711616516,
0.04176497831940651
],
[
-0.10183969140052795,
0.6411470174789429,
-0.5542575120925903
],
[
-0.1143336370587349,
-0.2219710648059845,
0.5411747694015503
],
[
-0.24018892645835876,
0.2637777328491211,
-0.1290999948978424
],
[
-0.04043053835630417,
-0.38564369082450867,
0.21533949673175812
],
[
0.22450770437717438,
-0.1361546516418457,
-0.3579261898994446
],
[
0.36290836334228516,
0.21210788190364838,
-0.48692938685417175
],
[
0.0611831396818161,
-0.06978067755699158,
0.09773904085159302
],
[
-0.12520313262939453,
-0.7016341090202332,
-0.08228737115859985
],
[
0.1195804700255394,
-0.7386147379875183,
-0.4384009540081024
],
[
-0.21279139816761017,
0.0678267627954483,
-0.9146106839179993
],
[
0.3834408223628998,
0.17936040461063385,
0.016171539202332497
],
[
-0.29102998971939087,
0.2346445769071579,
0.3275206983089447
]
]
| null | [
[
22.629451751708984,
0.5441970229148865,
-0.20805500447750092
],
[
0.5441970229148865,
20.21368408203125,
-0.44337698817253113
],
[
-0.20805500447750092,
-0.44337698817253113,
20.734966278076172
]
]
| true | null | null | -119.621201 | null | 0.56962 | 1.153407 | {"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 | 2024-08-16T15:39:50 | 1801326250099294966780418975586182138895179945054201363099930330859493172908830702274704629220495935103172100204536581167091679100098234054566494096039335 | PO_1801326250099294966780418 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T240_0_mp-134_interstitials_FCC2_10"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 5167594272100726195683063256460447648105840716282412969353890464343849752696812011178185936657894348246427846272150141345960152937167141414478873446074168 | CO_5167594272100726195683063 | 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
]
]
| [
[
0.16923600435256958,
0.03383500128984451,
4.7083868980407715
],
[
0.20809000730514526,
0.053918998688459396,
13.869012832641602
],
[
1.4705389738082886,
2.4128739833831787,
4.6798858642578125
],
[
1.499819040298462,
2.381930112838745,
13.8663969039917
],
[
1.4800670146942139,
-2.34181809425354,
4.704570770263672
],
[
1.5208719968795776,
-2.319456100463867,
13.899412155151367
],
[
2.7933061122894287,
0.033587999641895294,
4.686761856079102
],
[
2.788999080657959,
0.02761399932205677,
13.893744468688965
],
[
1.5918409824371338,
-0.7630149722099304,
6.985097885131836
],
[
1.534775972366333,
-0.7947189807891846,
15.830228805541992
],
[
2.858983039855957,
1.6128380298614502,
7.033885955810547
],
[
2.7726941108703613,
1.620926022529602,
15.758201599121094
],
[
2.8692851066589355,
-3.131016969680786,
7.022480010986328
],
[
2.9945058822631836,
-3.113279104232788,
15.764593124389648
],
[
4.190196990966797,
-0.7836430072784424,
7.051331996917725
],
[
4.190248966217041,
-0.7191600203514099,
15.680259704589844
],
[
0.14946700632572174,
-0.024003000929951668,
0.6259599924087524
],
[
0.15473100543022156,
0.04518900066614151,
9.331753730773926
],
[
1.468485951423645,
2.4026410579681396,
0.6067839860916138
],
[
1.479019045829773,
2.396636962890625,
9.36098575592041
],
[
1.5837479829788208,
-2.365816116333008,
0.5687350034713745
],
[
1.4740840196609497,
-2.325500011444092,
9.357423782348633
],
[
2.8935649394989014,
0.05990900099277496,
0.534276008605957
],
[
2.773813009262085,
0.037891000509262085,
9.333013534545898
],
[
1.593353033065796,
0.8684430122375488,
2.452486038208008
],
[
1.5986429452896118,
0.8916800022125244,
11.636919975280762
],
[
2.9224278926849365,
3.1960670948028564,
2.492119073867798
],
[
2.9360361099243164,
3.239569902420044,
11.665631294250488
],
[
2.890516996383667,
-1.4794420003890991,
2.464945077896118
],
[
2.868298053741455,
-1.4880050420761108,
11.6725492477417
],
[
4.2090678215026855,
0.8527759909629822,
2.49773907661438
],
[
4.238731861114502,
0.8416510224342346,
11.6406888961792
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5385591521825982273355147800363179222532126325861328801458686636167446703564850062398621542407722123424793357446040212448751637696295518032007809486922691 | 1 | VASP | DFT-PBE | null | [
[
1.1080998182296753,
0.0330902598798275,
0.5051564574241638
],
[
1.0715407133102417,
-0.32028692960739136,
-3.202103853225708
],
[
0.2763819992542267,
-1.48743736743927,
0.5841498374938965
],
[
0.2211020439863205,
-1.1608210802078247,
-3.496000051498413
],
[
0.07526817172765732,
1.4890996217727661,
0.5092684626579285
],
[
0.1783740520477295,
1.0375909805297852,
-2.3829152584075928
],
[
-0.85396808385849,
0.11350660771131516,
0.45277833938598633
],
[
-0.5865353941917419,
0.2626917064189911,
-2.6302123069763184
],
[
0.4740425944328308,
-0.033605609089136124,
0.14965485036373138
],
[
0.5621837377548218,
-0.07684742659330368,
-2.787930727005005
],
[
-0.0033467900939285755,
-1.4024845361709595,
-0.07394023984670639
],
[
0.7690823674201965,
-0.9699258804321289,
-1.7069300413131714
],
[
-0.013618930242955685,
1.3592209815979004,
-0.00910509005188942
],
[
-1.289033055305481,
1.2368844747543335,
-1.7211635112762451
],
[
-0.9388279318809509,
0.4231618642807007,
-0.2040773630142212
],
[
-1.0540783405303955,
0.6574609279632568,
-0.4555317461490631
],
[
1.7354398965835571,
0.3844645619392395,
1.0076960325241089
],
[
1.075437068939209,
-0.11782556772232056,
-0.01846018061041832
],
[
1.1496270895004272,
-1.193018913269043,
1.3033441305160522
],
[
0.05899627134203911,
-1.1688531637191772,
-0.018422039225697517
],
[
-0.3566229045391083,
1.489343523979187,
1.8608360290527344
],
[
0.09682971239089966,
1.4032407999038696,
-0.12171558290719986
],
[
-1.2413851022720337,
0.0886375680565834,
2.520711898803711
],
[
-0.6782620549201965,
-0.053460050374269485,
-0.022175099700689316
],
[
0.518752932548523,
-0.27602577209472656,
2.477762222290039
],
[
0.8293570280075073,
-0.03951745107769966,
-0.2930231988430023
],
[
0.10932009667158127,
-1.8989695310592651,
2.831800937652588
],
[
-0.31647729873657227,
-1.6792484521865845,
-0.4541705548763275
],
[
-0.7855222821235657,
1.217270016670227,
3.073566436767578
],
[
0.13822129368782043,
1.1633832454681396,
-0.5037959218025208
],
[
-1.0425162315368652,
-0.4326044023036957,
3.0568320751190186
],
[
-1.287875771522522,
-0.048136308789253235,
-0.23179465532302856
]
]
| null | [
[
114.07315063476562,
-0.08573800325393677,
-0.6897609829902649
],
[
-0.08573800325393677,
122.01934814453125,
-0.8792809844017029
],
[
-0.6897609829902649,
-0.8792809844017029,
130.38070678710938
]
]
| true | null | null | -97.810661 | null | 1.950566 | 3.690313 | {"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 | 2024-08-16T15:36:59 | 9464856744317107878987037598870512055135750976958833587338751578940203879539360784902716829444554732427925239236213454553126096159504321316374211532481181 | PO_9464856744317107878987037 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T240_1_mp-1183144_elastic_15"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 7382356982516547150798130155695689167438768764445123264626581263122054302321497762342188987039470318519948988950747173926478662082381016202387056693152879 | CO_7382356982516547150798130 | 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
]
]
| [
[
0.24552999436855316,
1.9908820390701294,
3.396775960922241
],
[
0.12123800069093704,
1.985859990119934,
15.530257225036621
],
[
0.26284000277519226,
5.783228874206543,
3.309075117111206
],
[
0.18863099813461304,
5.725632190704346,
15.451355934143066
],
[
3.882335901260376,
1.971426010131836,
3.293781042098999
],
[
3.9317309856414795,
1.9846060276031494,
15.45196533203125
],
[
3.8882949352264404,
5.861802101135254,
3.2052080631256104
],
[
3.930161952972412,
5.792669773101807,
15.37464714050293
],
[
1.9903500080108643,
0.24793200194835663,
3.393493890762329
],
[
1.9858380556106567,
0.12022600322961807,
15.530211448669434
],
[
1.9711929559707642,
3.878732919692993,
3.292354106903076
],
[
1.98443603515625,
3.9321560859680176,
15.451276779174805
],
[
5.780948162078857,
0.2644450068473816,
3.3103699684143066
],
[
5.725576877593994,
0.1883240044116974,
15.451972961425781
],
[
5.859241962432861,
3.88470196723938,
3.2061550617218018
],
[
5.792628765106201,
3.9311580657958984,
15.374409675598145
],
[
2.0503029823303223,
2.050123929977417,
2.3921101093292236
],
[
1.9686599969863892,
1.968891978263855,
13.621087074279785
],
[
2.063060998916626,
5.653695106506348,
2.2651870250701904
],
[
1.9713590145111084,
5.86854887008667,
13.574726104736328
],
[
5.655567169189453,
2.0607750415802,
2.251771926879883
],
[
5.869056224822998,
1.9710789918899536,
13.574390411376953
],
[
5.664874076843262,
5.663618087768555,
2.1620891094207764
],
[
5.872800827026367,
5.873236179351807,
13.549756050109863
],
[
0.039124999195337296,
0.0400100015103817,
5.080485820770264
],
[
0.03755800053477287,
0.03781000152230263,
17.37015724182129
],
[
0.04871699959039688,
3.953162908554077,
5.027803897857666
],
[
0.04086599871516228,
3.940390110015869,
17.346036911010742
],
[
3.9527270793914795,
0.04946200177073479,
5.027379989624023
],
[
3.9402129650115967,
0.040738001465797424,
17.346324920654297
],
[
3.954629898071289,
3.9538819789886475,
4.945436954498291
],
[
3.944683074951172,
3.944767951965332,
17.29926300048828
],
[
1.986158013343811,
0.12334900349378586,
9.230213165283203
],
[
1.9887690544128418,
0.24755099415779114,
21.363338470458984
],
[
1.9842309951782227,
3.930915117263794,
9.310375213623047
],
[
1.971879005432129,
3.879431962966919,
21.468442916870117
],
[
5.72546911239624,
0.18936100602149963,
9.30500316619873
],
[
5.782680034637451,
0.26431700587272644,
21.44963836669922
],
[
5.792312145233154,
3.928283929824829,
9.384417533874512
],
[
5.859687805175781,
3.885246992111206,
21.552919387817383
],
[
0.12315399944782257,
1.9865070581436157,
9.22972297668457
],
[
0.24605999886989594,
1.9898920059204102,
21.362648010253906
],
[
0.18947699666023254,
5.725515842437744,
9.305645942687988
],
[
0.2633099853992462,
5.782283782958984,
21.45049476623535
],
[
3.9306108951568604,
1.9844709634780884,
9.309704780578613
],
[
3.88181209564209,
1.9720089435577393,
21.46636390686035
],
[
3.92802095413208,
5.792538166046143,
9.385010719299316
],
[
3.8875770568847656,
5.861732006072998,
21.553678512573242
],
[
0.039204999804496765,
0.03908199816942215,
7.388416767120361
],
[
0.03927399963140488,
0.03930800035595894,
19.677997589111328
],
[
0.04168400168418884,
3.9396140575408936,
7.41353702545166
],
[
0.04773499816656113,
3.953505039215088,
19.73138427734375
],
[
3.939781904220581,
0.04168400168418884,
7.413198947906494
],
[
3.9517478942871094,
0.04957500100135803,
19.731197357177734
],
[
3.94438099861145,
3.944448947906494,
7.461400032043457
],
[
3.954606056213379,
3.9534740447998047,
19.81306266784668
],
[
1.969648003578186,
1.969594955444336,
11.13408374786377
],
[
2.0504090785980225,
2.049635887145996,
22.363605499267578
],
[
1.9732569456100464,
5.869746208190918,
11.183491706848145
],
[
2.063262939453125,
5.654913902282715,
22.493722915649414
],
[
5.869190216064453,
1.9721490144729614,
11.183359146118164
],
[
5.6554131507873535,
2.0616540908813477,
22.50204849243164
],
[
5.8729248046875,
5.873694896697998,
11.211668014526367
],
[
5.664186954498291,
5.66363000869751,
0.06334099918603897
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12962545757734392257263067594579523000687481818758865922062253350449143603206770935169365691949618494719471122180684872224837200907038103154900076498940032 | 1 | VASP | DFT-PBE | null | [
[
-0.12701267004013062,
0.397357314825058,
5.148251533508301
],
[
1.899177074432373,
0.4886111319065094,
1.09266996383667
],
[
0.15334205329418182,
-1.8021469116210938,
3.1315677165985107
],
[
1.436410665512085,
-1.4237771034240723,
0.013941469602286816
],
[
0.3420618772506714,
0.2149474024772644,
5.417349815368652
],
[
-0.49560585618019104,
0.5093324184417725,
-0.0022073700092732906
],
[
0.03618269041180611,
-1.5011175870895386,
3.410695791244507
],
[
-0.4848170578479767,
-1.9064216613769531,
-1.1115514039993286
],
[
0.39370331168174744,
-0.11665543168783188,
5.2081379890441895
],
[
0.4883287847042084,
1.9129283428192139,
1.0950604677200317
],
[
0.19107188284397125,
0.3144766390323639,
5.491883754730225
],
[
0.5113164782524109,
-0.4998723864555359,
0.0008252999978139997
],
[
-1.7891123294830322,
0.18326310813426971,
3.0892937183380127
],
[
-1.4265797138214111,
1.4424829483032227,
0.010137369856238365
],
[
-1.5137739181518555,
0.0009935899870470166,
3.3712172508239746
],
[
-1.906136155128479,
-0.49840977787971497,
-1.1123366355895996
],
[
-0.26422441005706787,
-0.27216434478759766,
-11.557026863098145
],
[
-0.03794248029589653,
-0.039555780589580536,
0.16928094625473022
],
[
-0.15087890625,
0.2580256164073944,
-9.573790550231934
],
[
0.07914440333843231,
-0.5560712814331055,
-0.020205369219183922
],
[
0.27053302526474,
-0.14581196010112762,
-9.225245475769043
],
[
-0.5551766753196716,
0.07949899882078171,
-0.01037024985998869
],
[
0.2629644274711609,
0.2459971308708191,
-6.043753147125244
],
[
-0.549484372138977,
-0.5476377606391907,
-0.09254909306764603
],
[
0.7810944318771362,
0.7746602892875671,
2.7218191623687744
],
[
0.5326443314552307,
0.5306816697120667,
-0.3922005593776703
],
[
0.9281815886497498,
0.23429562151432037,
2.5171260833740234
],
[
0.5381290912628174,
-0.08819002658128738,
-0.16032792627811432
],
[
0.21794569492340088,
0.9285653829574585,
2.534175157546997
],
[
-0.0867299884557724,
0.5371770858764648,
-0.1645967811346054
],
[
0.30042123794555664,
0.3141639828681946,
1.4762266874313354
],
[
0.024546049535274506,
0.025468099862337112,
-0.09540419280529022
],
[
0.47755762934684753,
1.893506646156311,
-1.1076760292053223
],
[
0.4101559519767761,
-0.12767602503299713,
-5.216225624084473
],
[
0.5128888487815857,
-0.4867312014102936,
-0.013493210077285767
],
[
0.18510094285011292,
0.3272022008895874,
-5.495316982269287
],
[
-1.4220716953277588,
1.4140948057174683,
0.01118370983749628
],
[
-1.8052058219909668,
0.17113612592220306,
-3.1222691535949707
],
[
-1.9016376733779907,
-0.45431265234947205,
1.1135790348052979
],
[
-1.5058823823928833,
0.008431930094957352,
-3.394939422607422
],
[
1.8910448551177979,
0.47495853900909424,
-1.1023880243301392
],
[
-0.12980955839157104,
0.4182432293891907,
-5.1818389892578125
],
[
1.4118987321853638,
-1.4217451810836792,
0.010665579698979855
],
[
0.15622617304325104,
-1.800028681755066,
-3.1461434364318848
],
[
-0.4848264753818512,
0.5107910633087158,
-0.01182905025780201
],
[
0.3418591618537903,
0.19729578495025635,
-5.455312252044678
],
[
-0.4530164897441864,
-1.8997893333435059,
1.1054434776306152
],
[
0.030643850564956665,
-1.4874467849731445,
-3.4363789558410645
],
[
0.5362683534622192,
0.5338737368583679,
0.3931315243244171
],
[
0.7738787531852722,
0.7663170099258423,
-2.7208263874053955
],
[
0.5386078953742981,
-0.08926284313201904,
0.156907856464386
],
[
0.9376617670059204,
0.2304580956697464,
-2.5210189819335938
],
[
-0.09112130105495453,
0.5357884764671326,
0.1601841002702713
],
[
0.22976982593536377,
0.9306421875953674,
-2.516441583633423
],
[
0.021320529282093048,
0.023664230480790138,
0.08309511840343475
],
[
0.3020738363265991,
0.3149995803833008,
-1.460842490196228
],
[
-0.039871010929346085,
-0.039352480322122574,
-0.13083434104919434
],
[
-0.2748909294605255,
-0.29352742433547974,
11.593818664550781
],
[
0.07054019719362259,
-0.5582941174507141,
0.026206210255622864
],
[
-0.15219713747501373,
0.28190380334854126,
9.599780082702637
],
[
-0.5575996041297913,
0.07250730693340302,
0.020491570234298706
],
[
0.27537646889686584,
-0.14740565419197083,
9.289054870605469
],
[
-0.5396443605422974,
-0.539009153842926,
0.03946875035762787
],
[
0.2552197277545929,
0.24372407793998718,
6.092411994934082
]
]
| null | [
[
250.4717254638672,
0.3467229902744293,
-0.03428199887275696
],
[
0.3467229902744293,
250.79098510742188,
0.017210999503731728
],
[
-0.03428199887275696,
0.017210999503731728,
247.1112060546875
]
]
| true | null | null | -160.73996 | null | 3.155931 | 11.600791 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:02:15 | 11979722108807445873069928953384299277627351361841632355139146982875114278943908101906817835431594789285575533728906299698988679523107912437647968469564373 | PO_1197972210880744587306992 | {"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 | 761132631096550005822621573637671433217077316636016035994756932596004000837841965311964023550027707743383883564644669960453993089903802975721566306181938 | CO_7611326310965500058226215 | 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
]
]
| [
[
0.23881299793720245,
0.2646459937095642,
0.2484000027179718
],
[
0.22655899822711945,
0.24568499624729156,
3.2623040676116943
],
[
0.24942299723625183,
3.239454984664917,
0.2622790038585663
],
[
0.23549500107765198,
3.211106061935425,
3.2102479934692383
],
[
3.258331060409546,
0.2361309975385666,
0.22767700254917145
],
[
3.2438149452209473,
0.19381800293922424,
3.2271690368652344
],
[
3.2192459106445312,
3.227713108062744,
0.23443099856376648
],
[
3.1909539699554443,
3.2015280723571777,
3.204008102416992
],
[
1.7202670574188232,
1.6881999969482422,
1.7110249996185303
],
[
1.7163770198822021,
1.705227017402649,
4.720726013183594
],
[
1.7049859762191772,
4.752583026885986,
1.7204819917678833
],
[
1.6993180513381958,
4.705114841461182,
4.705566883087158
],
[
4.730095863342285,
1.709509015083313,
1.724038004875183
],
[
4.686173915863037,
1.7270679473876953,
4.694500923156738
],
[
4.705173969268799,
4.705794811248779,
1.7110270261764526
],
[
4.685986042022705,
4.6394782066345215,
4.669497013092041
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2174953232744152294272667922687086585205521579618653557365483805122988958217549789212728940004823656931221885969151471967065962657924423678792670097694351 | 1 | VASP | DFT-PBE | null | [
[
0.11936958134174347,
0.11686588078737259,
0.04096313938498497
],
[
0.4603131413459778,
0.41485196352005005,
-0.39740678668022156
],
[
0.4995764195919037,
-0.4483164846897125,
0.3674202263355255
],
[
0.787295937538147,
-0.223977193236351,
-0.2562480866909027
],
[
-0.34399887919425964,
0.3711748421192169,
0.43000128865242004
],
[
-0.37508583068847656,
0.8814382553100586,
-0.1513514369726181
],
[
-0.3792138397693634,
-0.27453693747520447,
0.7629032731056213
],
[
-0.25125518441200256,
-0.13341772556304932,
-0.33606651425361633
],
[
0.33125340938568115,
0.25133559107780457,
0.32054945826530457
],
[
0.34470999240875244,
0.33072689175605774,
-0.5932876467704773
],
[
0.30890214443206787,
-0.7050678730010986,
0.19791392982006073
],
[
0.37988144159317017,
-0.5388990044593811,
-0.44654786586761475
],
[
-0.8401163220405579,
0.31129029393196106,
0.23035892844200134
],
[
-0.39317065477371216,
0.4426927864551544,
-0.4109777510166168
],
[
-0.4218880534172058,
-0.5922746658325195,
0.36038246750831604
],
[
-0.2266664355993271,
-0.20393531024456024,
-0.11864715069532394
]
]
| null | [
[
48.608524322509766,
-0.2906070053577423,
-0.26847898960113525
],
[
-0.2906070053577423,
48.62377166748047,
-0.22611699998378754
],
[
-0.26847898960113525,
-0.22611699998378754,
48.593631744384766
]
]
| true | null | null | -51.554764 | null | 0.697675 | 0.969809 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:06:55 | 5958194897985576111599018540790789644349462869591776015465686039581827636784455602316967292528555443852618244594452395416055136114992737723982745933244528 | PO_5958194897985576111599018 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T240_2_mp-998860_elastic_2"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 9380104288141249085397561791926054408107558221261452009383180256900905470362212323408982419729686189913113503773963090895639817827827392785697471857236337 | CO_9380104288141249085397561 | 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
]
]
| [
[
0.28711798787117004,
0.3731920123100281,
0.4142509996891022
],
[
0.3025229871273041,
0.5727199912071228,
3.3011839389801025
],
[
0.3741840124130249,
3.089449882507324,
6.145477771759033
],
[
0.3551050126552582,
3.12384295463562,
3.1925430297851562
],
[
3.22501802444458,
0.446603000164032,
0.3702400028705597
],
[
3.1981499195098877,
0.6054220199584961,
3.285370111465454
],
[
3.165647029876709,
3.1200149059295654,
6.132566928863525
],
[
3.164060115814209,
3.1376700401306152,
3.2199060916900635
],
[
1.8252149820327759,
1.7743639945983887,
1.7219760417938232
],
[
1.7668650150299072,
1.823691964149475,
4.657702922821045
],
[
1.7742880582809448,
4.324499130249023,
1.6747570037841797
],
[
1.7127339839935303,
4.5036420822143555,
4.5179548263549805
],
[
4.582405090332031,
1.7996209859848022,
1.7364180088043213
],
[
4.622684001922607,
1.8997060060501099,
4.667006969451904
],
[
4.63118314743042,
4.357573986053467,
1.6437129974365234
],
[
4.67703104019165,
4.548536777496338,
4.517127990722656
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9630937864002237206342081994889140697391504754463633176960321295311255794561656203793241164173093768894228144160031757266452730098668699973332996458733447 | 1 | VASP | DFT-PBE | null | [
[
-0.24932435154914856,
-0.29769808053970337,
-0.17014703154563904
],
[
-0.5785893797874451,
-1.5088040828704834,
0.05229543149471283
],
[
-1.4327378273010254,
0.5429553985595703,
-0.9009786248207092
],
[
-1.4155644178390503,
0.06752394884824753,
-0.6954932808876038
],
[
-0.039167121052742004,
-1.7260839939117432,
-0.8075709342956543
],
[
0.23893502354621887,
-3.1516926288604736,
0.41147997975349426
],
[
0.4553135931491852,
1.0348806381225586,
-1.7520381212234497
],
[
0.675354540348053,
0.8547117710113525,
-0.204096257686615
],
[
-1.147891879081726,
-0.7286008596420288,
0.3611987233161926
],
[
-0.4147259593009949,
-1.0090528726577759,
1.5868465900421143
],
[
-0.07376112043857574,
3.149970293045044,
-0.01791274920105934
],
[
0.3413515090942383,
1.7680970430374146,
0.6761866211891174
],
[
1.652601718902588,
-0.09129655361175537,
0.2551778256893158
],
[
1.2049579620361328,
-0.982886791229248,
1.102737307548523
],
[
0.6354866623878479,
1.5578640699386597,
-0.13264214992523193
],
[
0.1477481871843338,
0.5201184153556824,
0.23496200144290924
]
]
| null | [
[
65.36954498291016,
0.025328999385237694,
0.2719790041446686
],
[
0.025328999385237694,
71.05036163330078,
14.326184272766113
],
[
0.2719790041446686,
14.326184272766113,
59.77664566040039
]
]
| true | null | null | -45.953156 | null | 1.746802 | 3.187408 | {"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 | 2024-08-16T15:01:29 | 9867011378227252310004262785181269424458863916713428108264170727519050257804572201687929651024432077150997392080736060194099537251680663481100335458213368 | PO_9867011378227252310004262 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T960_2_mp-998860_elastic_8"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 9448166518615547193168546251036677229792678108276278825794882063954668823631973991977702889907601970675994103190548994016894864420960516672615218892765650 | CO_9448166518615547193168546 | 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
]
]
| [
[
0.11062700301408768,
0.06965100020170212,
4.7313690185546875
],
[
0.1379079967737198,
0.032628998160362244,
13.999159812927246
],
[
1.7289600372314453,
2.395332098007202,
4.9150390625
],
[
1.6854519844055176,
2.3899030685424805,
14.193595886230469
],
[
1.76220703125,
-2.3316190242767334,
4.533295154571533
],
[
1.8292980194091797,
-2.290247917175293,
13.665412902832031
],
[
2.8327488899230957,
0.06551499664783478,
4.703573226928711
],
[
2.877289056777954,
0.05042099952697754,
13.989420890808105
],
[
1.5127769708633423,
-0.7415729761123657,
7.009712219238281
],
[
1.5581300258636475,
-0.7053520083427429,
15.836342811584473
],
[
2.646317958831787,
1.6353360414505005,
7.181150913238525
],
[
2.964811086654663,
1.6998330354690552,
16.24693489074707
],
[
2.90986704826355,
-3.008884906768799,
6.54414701461792
],
[
3.0720880031585693,
-2.871350049972534,
-0.07205100357532501
],
[
4.2991790771484375,
-0.5555610060691833,
6.7925519943237305
],
[
4.2201337814331055,
-0.8282020092010498,
16.096132278442383
],
[
2.6900479793548584,
-4.060472011566162,
15.430549621582031
],
[
0.017358999699354172,
0.029857000336050987,
9.317320823669434
],
[
3.6978819370269775,
-2.2522459030151367,
15.045348167419434
],
[
1.4865570068359375,
2.349123954772949,
9.652782440185547
],
[
3.7234690189361572,
2.091952085494995,
1.3604719638824463
],
[
1.5195519924163818,
-2.2692160606384277,
8.994653701782227
],
[
2.8481531143188477,
0.000813000020571053,
0.524757981300354
],
[
2.832689046859741,
0.0610710009932518,
9.36124038696289
],
[
1.6564140319824219,
0.8347690105438232,
2.6376900672912598
],
[
1.5322250127792358,
0.8692730069160461,
11.669668197631836
],
[
2.8405559062957764,
3.2908499240875244,
2.8023059368133545
],
[
2.8588221073150635,
3.0653951168060303,
12.102410316467285
],
[
2.637903928756714,
-1.5249240398406982,
2.2501790523529053
],
[
2.665822982788086,
-1.5436029434204102,
11.43687629699707
],
[
4.270984172821045,
0.5279679894447327,
2.6641769409179688
],
[
4.293700218200684,
0.6466270089149475,
11.894207954406738
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1786789836782329060606191120571666837315939027193129504969483586886440116199213464751648968199182630938680034319113240527502703047059207882271263217929392 | 1 | VASP | DFT-PBE | null | [
[
2.6612627506256104,
-0.2856381833553314,
0.26721519231796265
],
[
1.6814990043640137,
0.07385954260826111,
-0.6428824663162231
],
[
1.8423407077789307,
-0.7692623138427734,
2.348384141921997
],
[
2.4981980323791504,
-0.8969599008560181,
-0.3223077952861786
],
[
1.2178913354873657,
1.3623327016830444,
-2.596187114715576
],
[
3.1309781074523926,
2.179286003112793,
-6.296903133392334
],
[
-0.5492011904716492,
-0.45648032426834106,
0.9533330798149109
],
[
-0.1695362776517868,
0.9587025046348572,
-1.5974570512771606
],
[
1.1072793006896973,
0.12604683637619019,
-0.733706533908844
],
[
2.8460655212402344,
0.21532852947711945,
-6.215979099273682
],
[
-1.021122694015503,
-0.5633648633956909,
1.941994547843933
],
[
1.5459345579147339,
-1.2054252624511719,
-1.8567458391189575
],
[
-0.8068001866340637,
3.4345791339874268,
-4.699670314788818
],
[
3.4366347789764404,
7.015270709991455,
7.038638114929199
],
[
-1.7686089277267456,
2.0690436363220215,
-0.9314476847648621
],
[
-1.6941837072372437,
-2.0790462493896484,
-1.613801121711731
],
[
0.6358622312545776,
3.6935935020446777,
-0.5799159407615662
],
[
0.2353755533695221,
-0.01647936925292015,
0.09729789197444916
],
[
-6.539788246154785,
-1.3768712282180786,
-10.136489868164062
],
[
0.9051128029823303,
-1.109269618988037,
3.535917282104492
],
[
-5.675728797912598,
-1.035507082939148,
-0.06820432096719742
],
[
0.6743122339248657,
1.147462248802185,
-3.1651220321655273
],
[
-2.141352415084839,
-1.1926770210266113,
6.8194379806518555
],
[
-1.2915040254592896,
-0.0025749800261110067,
-0.15461887419223785
],
[
4.4051337242126465,
-2.7256717681884766,
5.953617095947266
],
[
0.7039191126823425,
-0.7022979855537415,
0.7058347463607788
],
[
-1.9037563800811768,
1.066993236541748,
4.848310470581055
],
[
-0.5557452440261841,
-3.2997262477874756,
5.060886383056641
],
[
-1.8909990787506104,
-1.2787764072418213,
-0.29620054364204407
],
[
-1.1645092964172363,
0.8726263046264648,
-2.2816929817199707
],
[
-0.9788821935653687,
-3.1222572326660156,
3.612715482711792
],
[
-1.376094937324524,
-2.0968050956726074,
1.0058250427246094
]
]
| null | [
[
168.92636108398438,
8.746100425720215,
1.3727660179138184
],
[
8.746100425720215,
163.69705200195312,
-21.07963752746582
],
[
1.3727660179138184,
-21.07963752746582,
194.949951171875
]
]
| true | null | null | -67.976395 | null | 4.06935 | 12.141377 | {"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 | 2024-08-16T15:05:29 | 5624553216978889982823582439654915626078391955446219338087251458109838837375908151144251749241933675398434806237913660103516141286407071786916807096954579 | PO_5624553216978889982823582 | {"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 | 11788228163730712648068265412229503339159953307914902281965508881179882045619152852145171050518701440013982010214547718313814544821306206061515031796665448 | CO_1178822816373071264806826 | 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
]
]
| [
[
0.2965480089187622,
0.22522200644016266,
2.91506290435791
],
[
6.410502910614014,
2.836841106414795,
0.41866999864578247
],
[
6.202528953552246,
3.1810109615325928,
3.1390249729156494
],
[
3.37372088432312,
0.18467199802398682,
0.0670199990272522
],
[
2.946621894836426,
0.04260199889540672,
3.6125919818878174
],
[
3.6407101154327393,
3.463176965713501,
0.035259999334812164
],
[
3.60396409034729,
3.781085968017578,
3.252708911895752
],
[
2.0268421173095703,
1.8129780292510986,
1.7439830303192139
],
[
1.472741961479187,
1.6829769611358643,
5.231419086456299
],
[
1.5943830013275146,
4.931543827056885,
1.2436519861221313
],
[
1.4963099956512451,
4.895896911621094,
5.116466999053955
],
[
4.6748151779174805,
1.3371950387954712,
2.018517017364502
],
[
5.181341171264648,
1.596418023109436,
5.0304107666015625
],
[
5.094449996948242,
5.247373104095459,
1.35588800907135
],
[
5.18698787689209,
5.019193172454834,
4.927498817443848
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5821160543562627464223353685622485911567209601271121687529912213759328695223760304214796457223265390973873126076202474256136647735663473009432088376901527 | 1 | VASP | DFT-PBE | null | [
[
0.42932265996932983,
-0.45121973752975464,
1.1006430387496948
],
[
-0.4675060510635376,
1.0934383869171143,
0.7184789180755615
],
[
1.116797685623169,
0.4383651912212372,
-0.0385102704167366
],
[
-0.46876251697540283,
-0.03482500836253166,
-1.006119966506958
],
[
0.4485366642475128,
-0.14110149443149567,
-0.01607833057641983
],
[
-0.40891844034194946,
-0.5949711799621582,
-0.13365383446216583
],
[
-0.9757294654846191,
-0.3776547312736511,
-0.17904090881347656
],
[
0.18262797594070435,
0.6382207870483398,
0.034024469554424286
],
[
0.5741119384765625,
0.03789843991398811,
-0.7036606669425964
],
[
-0.04709688946604729,
-0.19458767771720886,
1.064967155456543
],
[
-0.285543292760849,
-0.5521201491355896,
-0.6232121586799622
],
[
-0.622054398059845,
0.7779168486595154,
-0.09923999756574631
],
[
-0.6158502697944641,
-0.7420840859413147,
-0.7117353677749634
],
[
0.7050785422325134,
-0.567550778388977,
0.39591291546821594
],
[
0.4349549412727356,
0.6702808141708374,
0.19725170731544495
]
]
| null | [
[
5.933815956115723,
0.12166199833154678,
0.5230479836463928
],
[
0.12166199833154678,
0.5474839806556702,
1.299793004989624
],
[
0.5230479836463928,
1.299793004989624,
2.8996760845184326
]
]
| true | null | null | -53.228474 | null | 0.985269 | 1.389382 | {"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 | 2024-08-16T14:37:05 | 5928723404674938800723027248749509244681821360826183036081685793942407545113663595421869572222917950034429671683483224873483583208525678207868753088507639 | PO_5928723404674938800723027 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T960_2_mp-998860_vacancies_17"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 10497000482641745608456249695880181422568660839800507960384503170533047838272214644442903140673127704957303511159875922623558877847336350653942257550104484 | CO_1049700048264174560845624 | 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
]
]
| [
[
0.31731200218200684,
0.3307900130748749,
0.29371100664138794
],
[
0.2796030044555664,
0.30363601446151733,
4.018035888671875
],
[
0.30687499046325684,
4.049523830413818,
0.28398600220680237
],
[
0.25872600078582764,
4.028219223022461,
4.107083797454834
],
[
4.0361008644104,
0.27995601296424866,
0.2935590147972107
],
[
4.087471008300781,
0.21584999561309814,
4.061852931976318
],
[
4.071949005126953,
4.007575035095215,
0.2522149980068207
],
[
4.062705993652344,
4.094801902770996,
4.031005859375
],
[
0.2502270042896271,
2.0841948986053467,
2.0708351135253906
],
[
0.2705790102481842,
2.137514114379883,
5.8544921875
],
[
0.3079510033130646,
5.8565168380737305,
2.1073899269104004
],
[
0.32829099893569946,
5.8439531326293945,
5.841097831726074
],
[
4.045957088470459,
2.1007790565490723,
2.117974042892456
],
[
4.075992107391357,
2.0735230445861816,
5.895664215087891
],
[
4.081185817718506,
5.919839859008789,
2.1045289039611816
],
[
4.0418009757995605,
5.822085857391357,
5.864409923553467
],
[
2.1148109436035156,
0.21090500056743622,
2.091254949569702
],
[
2.1105101108551025,
0.29427701234817505,
5.860650062561035
],
[
2.0881450176239014,
4.025907039642334,
2.103769063949585
],
[
2.1366069316864014,
4.033812046051025,
5.946018218994141
],
[
5.861964225769043,
0.3029859960079193,
2.096406936645508
],
[
5.837771892547607,
0.3069089949131012,
5.834095001220703
],
[
5.974376201629639,
4.042815208435059,
2.13033390045166
],
[
5.838798999786377,
4.046543121337891,
5.868978023529053
],
[
2.107106924057007,
2.0878970623016357,
0.21760299801826477
],
[
2.0619049072265625,
2.115020990371704,
4.039467811584473
],
[
2.131035089492798,
5.83720588684082,
0.30421701073646545
],
[
2.1184420585632324,
5.940989017486572,
4.062766075134277
],
[
5.836859226226807,
2.110990047454834,
0.3173049986362457
],
[
5.91632604598999,
2.1169779300689697,
4.03644323348999
],
[
5.852853775024414,
5.83826208114624,
0.3146040141582489
],
[
5.885764122009277,
5.83040714263916,
4.057225227355957
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4440947451595639061314742071001073067138008838619913908350076051342331424224539485902256935127353055050859362684937968800391296822074618476526060839646783 | 1 | VASP | DFT-PBE | null | [
[
-0.20990987122058868,
-0.5252196788787842,
-0.11993967741727829
],
[
0.3461035192012787,
0.11274673044681549,
-0.5209342241287231
],
[
0.06964989751577377,
-0.8759369254112244,
0.2311948984861374
],
[
1.2997479438781738,
-0.4303070902824402,
-1.122660517692566
],
[
-0.666786253452301,
0.2836482524871826,
0.1382603943347931
],
[
-1.0104607343673706,
1.336110234260559,
-0.8877920508384705
],
[
-0.8030751943588257,
-0.4464666545391083,
1.437813639640808
],
[
-1.0013329982757568,
-1.289313554763794,
-0.8042608499526978
],
[
1.2758864164352417,
0.8504622578620911,
0.9485093355178833
],
[
0.31148430705070496,
0.38744035363197327,
-0.02298215962946415
],
[
0.20623484253883362,
-0.13744300603866577,
0.8335708975791931
],
[
-0.162727490067482,
0.18123967945575714,
0.24542014300823212
],
[
-0.8835362195968628,
0.7511546015739441,
0.8581953048706055
],
[
-1.0254775285720825,
1.0015581846237183,
-1.2447644472122192
],
[
-0.8387810587882996,
-1.4630974531173706,
0.7028409242630005
],
[
-0.7186799645423889,
0.16746725142002106,
-0.06148248165845871
],
[
0.739672064781189,
1.4803314208984375,
0.8364095687866211
],
[
0.765113353729248,
0.2815222144126892,
-0.37836211919784546
],
[
0.9454829692840576,
-0.6306310296058655,
0.8807410597801208
],
[
0.6354141235351562,
-0.6625901460647583,
-1.5676615238189697
],
[
-0.18300050497055054,
0.04431391879916191,
0.8909547328948975
],
[
0.4005488157272339,
-0.24077965319156647,
0.32583239674568176
],
[
-1.5313847064971924,
-0.7051077485084534,
0.5469927787780762
],
[
-0.0044653997756540775,
-0.8856903910636902,
-0.2255154252052307
],
[
0.8402971625328064,
0.8011060953140259,
1.3609421253204346
],
[
1.2695109844207764,
0.5762297511100769,
-0.6827101111412048
],
[
0.6733958721160889,
-0.07547058910131454,
0.15159015357494354
],
[
0.5750370025634766,
-1.495653510093689,
-0.8650559782981873
],
[
-0.008142570033669472,
0.7271431088447571,
-0.05106757953763008
],
[
-1.252366065979004,
0.666710376739502,
-0.7504974603652954
],
[
0.13120226562023163,
0.13938160240650177,
-0.1768244355916977
],
[
-0.18460367619991302,
0.07512213289737701,
-0.9068691730499268
]
]
| null | [
[
107.11367797851562,
0.2547779977321625,
-0.007741000037640333
],
[
0.2547779977321625,
107.11534118652344,
0.4515869915485382
],
[
-0.007741000037640333,
0.4515869915485382,
106.99560546875
]
]
| true | null | null | -105.067963 | null | 1.219729 | 1.898463 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:03:28 | 1518919626765231755411543589221413900256457552486541159281560644074601723557669648701897621228789095587866884318331506751717951814847810316025834904891713 | PO_1518919626765231755411543 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T960_0_mp-134_elastic_5"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 3746547936182679405838964767687523253027172112076618869368780028367341710645966650465301001817751889644266759230817945923538571842127064298099119522227202 | CO_3746547936182679405838964 | 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
]
]
| [
[
0.24354100227355957,
0.4163149893283844,
0.33390599489212036
],
[
0.2559010088443756,
0.5377789735794067,
3.362441062927246
],
[
0.24039199948310852,
3.130220890045166,
6.088621139526367
],
[
0.24812999367713928,
3.1551389694213867,
3.1999568939208984
],
[
3.206989049911499,
0.37206101417541504,
0.30763599276542664
],
[
3.205406904220581,
0.46096399426460266,
3.3524889945983887
],
[
3.1961190700531006,
3.20251202583313,
6.0800042152404785
],
[
3.1714859008789062,
3.2154159545898438,
3.2120919227600098
],
[
1.7525240182876587,
1.7272469997406006,
1.7482370138168335
],
[
1.7455140352249146,
1.7891709804534912,
4.738189220428467
],
[
1.6727559566497803,
4.4396867752075195,
1.5969250202178955
],
[
1.6589800119400024,
4.53817081451416,
4.623577117919922
],
[
4.635201930999756,
1.7267179489135742,
1.7370460033416748
],
[
4.615128040313721,
1.7935930490493774,
4.720956802368164
],
[
4.676674842834473,
4.422767162322998,
1.6235040426254272
],
[
4.705694198608398,
4.557901859283447,
4.5758819580078125
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3375312009548291097421811244036014992985578134706198549153612736611395679209134079137061554044985746147051349041026148893175257225960039633344062520110299 | 1 | VASP | DFT-PBE | null | [
[
0.08135189116001129,
-0.13255344331264496,
0.506190836429596
],
[
0.023242589086294174,
-0.598251223564148,
0.07130376994609833
],
[
-0.010107309557497501,
-0.3331407606601715,
-0.10898526012897491
],
[
0.22888322174549103,
-0.3366108536720276,
-0.3511641323566437
],
[
-0.27595534920692444,
-0.3306196630001068,
0.7083262801170349
],
[
-0.3306591212749481,
-0.6568968296051025,
0.07114777714014053
],
[
-0.06793440878391266,
0.023319929838180542,
-0.09317666292190552
],
[
-0.04464858025312424,
-0.04933888092637062,
-0.37620338797569275
],
[
0.11439874023199081,
0.19084855914115906,
0.13180823624134064
],
[
0.15908218920230865,
0.059248048812150955,
0.06984326243400574
],
[
0.17517852783203125,
0.5790703296661377,
0.06128114089369774
],
[
0.15436282753944397,
0.3377512991428375,
-0.6833293437957764
],
[
-0.2916475236415863,
0.35459423065185547,
0.44441139698028564
],
[
0.041802629828453064,
0.20994451642036438,
0.1289316564798355
],
[
0.09775205701589584,
0.5645039081573486,
-0.017429979518055916
],
[
-0.05510025843977928,
0.11812552809715271,
-0.5629744529724121
]
]
| null | [
[
63.896080017089844,
-0.056689999997615814,
-0.09254799783229828
],
[
-0.056689999997615814,
68.60443878173828,
16.120471954345703
],
[
-0.09254799783229828,
16.120471954345703,
53.5852165222168
]
]
| true | null | null | -47.196461 | null | 0.497259 | 0.828967 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:49:30 | 2013337477484270390639781688506141918529858227228155120968362071566624568595438846223240288088243425557911626644569133618592706020745444990719075697213483 | PO_2013337477484270390639781 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T240_2_mp-998860_elastic_18"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 2724362441789383607550199588143867761152135285152784871394115082329553543164793922187888287145997785692918323076458704858836096972994268052274787879518317 | CO_2724362441789383607550199 | 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
]
]
| [
[
0.8776410222053528,
0.14973099529743195,
0.15854200720787048
],
[
0.9128739833831787,
7.968937873840332,
4.057929039001465
],
[
0.8803210258483887,
4.4054951667785645,
0.05837099999189377
],
[
0.9806600213050842,
3.699748992919922,
3.8878819942474365
],
[
3.9020299911499023,
0.4129599928855896,
0.11212199926376343
],
[
3.69301700592041,
7.562993049621582,
4.198031902313232
],
[
3.5020029544830322,
4.270183086395264,
0.10923899710178375
],
[
3.642749071121216,
3.8528969287872314,
4.0297698974609375
],
[
0.8582689762115479,
1.9119329452514648,
1.9621039628982544
],
[
1.0063090324401855,
1.8798149824142456,
5.562720775604248
],
[
1.0901540517807007,
6.080036163330078,
2.045806884765625
],
[
0.8622720241546631,
6.0842437744140625,
6.161856174468994
],
[
3.8811259269714355,
2.061793088912964,
1.7220059633255005
],
[
3.7048239707946777,
1.8465659618377686,
6.111021995544434
],
[
3.6534080505371094,
6.088605880737305,
2.1966609954833984
],
[
3.693203926086426,
5.932056903839111,
6.072442054748535
],
[
2.353070020675659,
0.09193400293588638,
2.0742809772491455
],
[
2.24576997756958,
8.00876235961914,
6.0838727951049805
],
[
2.4101181030273438,
4.038647174835205,
2.007452964782715
],
[
2.4447920322418213,
3.8037109375,
6.047287940979004
],
[
5.1271071434021,
0.1236020028591156,
2.25373911857605
],
[
5.177844047546387,
0.0347759984433651,
6.129908084869385
],
[
5.1439738273620605,
4.206811904907227,
1.966392993927002
],
[
5.109899997711182,
3.9187400341033936,
5.929707050323486
],
[
2.171436071395874,
2.2252399921417236,
8.016968727111816
],
[
2.665555000305176,
1.7398580312728882,
3.778290033340454
],
[
2.399991035461426,
6.4703898429870605,
0.055973999202251434
],
[
2.14776611328125,
5.826333999633789,
4.227508068084717
],
[
5.25641393661499,
2.374051094055176,
7.9082489013671875
],
[
4.985952854156494,
1.985376000404358,
3.9750659465789795
],
[
4.877618789672852,
6.310989856719971,
0.03723600134253502
],
[
5.276136875152588,
5.800694942474365,
4.151607990264893
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9873530321965892193945174968222625349203928269642923646260930563483360864448605491289779116885422024504721216194133197984628832481068639981524866082136519 | 1 | VASP | DFT-PBE | null | [
[
-1.1265983581542969,
0.3584234118461609,
-0.7142031192779541
],
[
0.12343738973140717,
-0.1455097645521164,
0.32099249958992004
],
[
0.6172788143157959,
0.5330560803413391,
-1.4870855808258057
],
[
0.15401001274585724,
0.2497512549161911,
0.643370509147644
],
[
-1.1836740970611572,
-1.2388837337493896,
-1.0843892097473145
],
[
0.7514756917953491,
2.4733657836914062,
-0.4601074457168579
],
[
2.2978100776672363,
0.03897431865334511,
-2.5233633518218994
],
[
0.5611231327056885,
2.019444227218628,
-0.715374231338501
],
[
0.3524855077266693,
2.8038830757141113,
0.6035616993904114
],
[
0.12848863005638123,
1.024361491203308,
2.5442442893981934
],
[
-2.0552778244018555,
0.75196373462677,
-0.10358115285634995
],
[
-0.3886459767818451,
-1.5659204721450806,
1.8909443616867065
],
[
-0.6509698629379272,
1.872048020362854,
1.075741171836853
],
[
-0.027050359174609184,
0.28571343421936035,
-0.8568475842475891
],
[
0.7249845862388611,
0.35047200322151184,
0.16356706619262695
],
[
0.1707126647233963,
0.057650208473205566,
0.25268158316612244
],
[
1.1375727653503418,
-0.6973594427108765,
-0.4045048654079437
],
[
0.8957161903381348,
-0.04852114990353584,
1.4117611646652222
],
[
-1.8093829154968262,
-1.2527129650115967,
1.0566895008087158
],
[
-2.441951274871826,
1.7802194356918335,
0.4339689016342163
],
[
-1.247076153755188,
-3.0274899005889893,
-0.6816428303718567
],
[
-0.03722475841641426,
-0.9546399116516113,
-0.07080160826444626
],
[
0.02039102092385292,
-0.8758983612060547,
0.6507394909858704
],
[
1.2215819358825684,
0.07552562654018402,
1.198718547821045
],
[
-0.3433780074119568,
-0.13961277902126312,
-0.745380163192749
],
[
-1.864536166191101,
-0.42983299493789673,
0.6826601028442383
],
[
0.2315290868282318,
-0.6224082708358765,
-0.4126046895980835
],
[
0.08476933091878891,
-0.9755795001983643,
-0.8426759243011475
],
[
1.1275137662887573,
0.24333342909812927,
-0.9497275948524475
],
[
0.645560085773468,
-2.1364152431488037,
-0.5545647144317627
],
[
1.973292350769043,
-0.2550640404224396,
0.9863106608390808
],
[
-0.04398449882864952,
-0.5522487759590149,
-1.309010624885559
]
]
| null | [
[
141.5036163330078,
0.368804007768631,
-0.9684699773788452
],
[
0.368804007768631,
157.36196899414062,
0.4594529867172241
],
[
-0.9684699773788452,
0.4594529867172241,
152.08038330078125
]
]
| true | null | null | -90.066841 | null | 1.783866 | 3.413036 | {"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 | 2024-08-16T15:14:14 | 3597558750082346275929877840990752162899372284352745473774827681124320578084569836008179056287771339137047504963854998128202148164532041934251231131116104 | PO_3597558750082346275929877 | {"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 | 10214414317958840885544756031124763312713952593282470497269708610396464801920600551272722165361263102522077936747002013475154328323412203699772567750123902 | CO_1021441431795884088554475 | 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
]
]
| [
[
0.1739100068807602,
0.07100699841976166,
4.683125972747803
],
[
0.18505600094795227,
0.031697001308202744,
14.012958526611328
],
[
1.439486026763916,
2.39382004737854,
4.729557037353516
],
[
1.4613549709320068,
2.3863370418548584,
14.036239624023438
],
[
1.4496170282363892,
-2.266771078109741,
4.665616989135742
],
[
1.5037410259246826,
-2.2492311000823975,
13.965167045593262
],
[
2.7530179023742676,
0.06188499927520752,
4.691460132598877
],
[
2.751110076904297,
0.08627799898386002,
14.020674705505371
],
[
1.6089210510253906,
-0.7881760001182556,
7.010797023773193
],
[
1.5798619985580444,
-0.7968339920043945,
16.295738220214844
],
[
2.8808329105377197,
1.5525729656219482,
6.999740123748779
],
[
2.8922760486602783,
1.5631879568099976,
16.30013656616211
],
[
2.9072139263153076,
-3.0956881046295166,
7.016743183135986
],
[
2.9107251167297363,
-3.096000909805298,
16.29405975341797
],
[
4.1962690353393555,
-0.760267972946167,
7.034432888031006
],
[
4.1441731452941895,
-0.7603260278701782,
16.327360153198242
],
[
0.1879339963197708,
0.02048099972307682,
18.564149856567383
],
[
0.20847299695014954,
0.03534799814224243,
9.35860538482666
],
[
1.4757330417633057,
2.354017972946167,
0.08212299644947052
],
[
1.482300043106079,
2.376176118850708,
9.396751403808594
],
[
1.4872980117797852,
-2.291069984436035,
0.08141600340604782
],
[
1.4956200122833252,
-2.2697598934173584,
9.32730770111084
],
[
2.7637779712677,
0.042114999145269394,
0.053272999823093414
],
[
2.7739920616149902,
0.07478799670934677,
9.306649208068848
],
[
1.584625005722046,
0.9012100100517273,
2.3658030033111572
],
[
1.6152950525283813,
0.8837980031967163,
11.680656433105469
],
[
2.9012439250946045,
3.22091007232666,
2.3766660690307617
],
[
2.886291980743408,
3.213136911392212,
11.649076461791992
],
[
2.874859094619751,
-1.443863034248352,
2.369128942489624
],
[
2.8722150325775146,
-1.4472169876098633,
11.705520629882812
],
[
4.165654182434082,
0.8669040203094482,
2.354396104812622
],
[
4.188096046447754,
0.8849130272865295,
11.683456420898438
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7460830336726445647746608984025855316532798173623106710095905974808992173502378524147611848846358537243323768792981523243877695003719270995562872487037001 | 1 | VASP | DFT-PBE | null | [
[
0.3457711935043335,
-0.09613695740699768,
0.06664802134037018
],
[
0.254463255405426,
0.19007158279418945,
-0.15912595391273499
],
[
0.303500771522522,
-0.7479777336120605,
-0.1689291000366211
],
[
0.31474748253822327,
-0.7086066007614136,
-0.2513125240802765
],
[
0.10036186128854752,
0.7938767671585083,
0.06985974311828613
],
[
-0.17838390171527863,
0.509557843208313,
0.0772213563323021
],
[
-0.2094346582889557,
0.0408279113471508,
-0.033960651606321335
],
[
0.08270827680826187,
-0.057600829750299454,
-0.12762127816677094
],
[
0.11337576061487198,
0.11932560801506042,
-0.058571841567754745
],
[
0.2238393872976303,
0.2298136204481125,
0.16212202608585358
],
[
-0.04390493035316467,
-0.6218646168708801,
0.05522577092051506
],
[
-0.22818374633789062,
-0.711139976978302,
0.21258030831813812
],
[
-0.1670897901058197,
0.8334559798240662,
0.11842876672744751
],
[
-0.25976890325546265,
0.8278778791427612,
0.1555277407169342
],
[
-0.44086718559265137,
0.13017743825912476,
0.04968050867319107
],
[
-0.20506469905376434,
0.12520624697208405,
0.042323481291532516
],
[
0.3857211470603943,
0.07893554866313934,
0.3213626742362976
],
[
0.26705315709114075,
0.21515868604183197,
-0.10017860680818558
],
[
0.15418745577335358,
-0.6501637697219849,
-0.22568319737911224
],
[
0.096279077231884,
-0.6450085639953613,
-0.20431984961032867
],
[
0.0630490779876709,
0.758443295955658,
-0.25634974241256714
],
[
0.14035248756408691,
0.6688524484634399,
0.06372246146202087
],
[
-0.13733801245689392,
-0.04948392137885094,
-0.09380295872688293
],
[
-0.03666327893733978,
-0.19006067514419556,
0.1934153437614441
],
[
0.2070540189743042,
-0.1388787031173706,
0.08905643224716187
],
[
0.03799518942832947,
-0.043213970959186554,
0.04850585013628006
],
[
-0.2473771572113037,
-0.9392138719558716,
-0.09585198014974594
],
[
-0.07423917204141617,
-0.926263689994812,
0.17887206375598907
],
[
-0.10771060734987259,
0.6802482604980469,
0.10566253215074539
],
[
0.014962499961256981,
0.7787408828735352,
-0.13989794254302979
],
[
-0.3306037485599518,
-0.15825805068016052,
0.030976859852671623
],
[
-0.43879103660583496,
-0.2966955304145813,
-0.12567618489265442
]
]
| null | [
[
81.21649932861328,
0.4606899917125702,
0.06164000183343887
],
[
0.4606899917125702,
84.59101867675781,
-0.16667699813842773
],
[
0.06164000183343887,
-0.16667699813842773,
42.15099334716797
]
]
| true | null | null | -111.802391 | null | 0.541355 | 0.975964 | {"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 | 2024-08-16T14:19:48 | 9623375629061987661439589221132363496827868172164860090279997695864250050110667419203717245774668769571598922560297839762819947067535571107741110571421432 | PO_9623375629061987661439589 | {"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 | 4331885299549395376943643598417215275411619182532156400096030009235335306174532384607661570609025879701496623842965711612209817982404846217378571719542486 | CO_4331885299549395376943643 | 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
]
]
| [
[
-0.13322900235652924,
4.739233016967773,
4.509872913360596
],
[
2.9215950965881348,
0.1859010010957718,
14.030101776123047
],
[
1.3194210529327393,
2.305980920791626,
4.4688520431518555
],
[
1.581186056137085,
2.6315228939056396,
14.036652565002441
],
[
2.8396689891815186,
4.744602203369141,
4.603418827056885
],
[
0.04196599870920181,
0.05355500057339668,
14.1511812210083
],
[
4.143078804016113,
2.261070966720581,
4.5462517738342285
],
[
-1.350316047668457,
2.5164449214935303,
14.260486602783203
],
[
4.1462788581848145,
0.8290889859199524,
6.921576976776123
],
[
4.422630786895752,
1.0908910036087036,
16.670766830444336
],
[
2.8050599098205566,
3.2241721153259277,
6.991556167602539
],
[
2.8561830520629883,
3.41605806350708,
16.63656234741211
],
[
1.1860040426254272,
0.7534679770469666,
6.919692039489746
],
[
1.5348759889602661,
0.9513520002365112,
16.394502639770508
],
[
0.09012900292873383,
3.2404379844665527,
6.903834819793701
],
[
0.18515199422836304,
3.4651689529418945,
16.500473022460938
],
[
3.059998035430908,
0.012481999583542347,
24.031890869140625
],
[
-0.1800599992275238,
4.939206123352051,
9.230550765991211
],
[
1.7349259853363037,
2.6245601177215576,
23.89374542236328
],
[
1.2192039489746094,
2.3242509365081787,
9.30703067779541
],
[
0.30317598581314087,
0.034791000187397,
23.935443878173828
],
[
2.699583053588867,
4.801433086395264,
9.33611011505127
],
[
-1.2543989419937134,
2.4502060413360596,
23.96145248413086
],
[
4.203249931335449,
2.560210943222046,
9.249767303466797
],
[
2.9125120639801025,
1.424975037574768,
2.223771095275879
],
[
2.8579490184783936,
1.825005054473877,
11.575033187866211
],
[
1.4227639436721802,
3.9807169437408447,
2.141400098800659
],
[
1.3447240591049194,
4.279303073883057,
11.617769241333008
],
[
-0.11516600102186203,
1.4518760442733765,
2.2747700214385986
],
[
-0.1227319985628128,
1.829185962677002,
11.777329444885254
],
[
-1.4050699472427368,
3.9683010578155518,
2.150084972381592
],
[
-1.5560050010681152,
4.2640910148620605,
11.752286911010742
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11457340475873272370581731401034384107107160529230362477717232356174572587383885975921820168512295902847652535441832134599658236366963864573602449616409609 | 1 | VASP | DFT-PBE | null | [
[
0.2658921480178833,
0.04272092133760452,
0.2515181005001068
],
[
-0.04803771153092384,
-0.3343651294708252,
0.04886782914400101
],
[
0.09693673998117447,
0.06178561970591545,
0.21116022765636444
],
[
-0.39955446124076843,
-0.0691564530134201,
0.0013491299469023943
],
[
-0.41919833421707153,
-0.03685244172811508,
-0.14847521483898163
],
[
0.07771424204111099,
0.2665286362171173,
0.018850790336728096
],
[
0.13152258098125458,
0.1000601202249527,
0.19491517543792725
],
[
0.210089772939682,
0.3554176390171051,
-0.20219692587852478
],
[
-0.04197610169649124,
-0.2272571474313736,
0.05849843844771385
],
[
-0.08088543266057968,
-0.3170805871486664,
-0.15384264290332794
],
[
-0.04743066057562828,
-0.045701101422309875,
-0.2688809037208557
],
[
0.46158891916275024,
0.2218238264322281,
-0.20032188296318054
],
[
0.5770683884620667,
-0.08743748068809509,
-0.0306537002325058
],
[
-0.014016480185091496,
-0.14189796149730682,
0.10462842881679535
],
[
-0.5808686017990112,
0.1893845945596695,
-0.11520060896873474
],
[
-0.3915671110153198,
0.1722176969051361,
-0.142962247133255
],
[
0.021124189719557762,
-0.020349739119410515,
-0.2863209843635559
],
[
0.3162144422531128,
0.114127516746521,
0.16769498586654663
],
[
-0.3471508324146271,
-0.40928584337234497,
0.12326613813638687
],
[
0.16421592235565186,
0.2500944435596466,
0.11554636061191559
],
[
-0.12445023655891418,
0.2929423153400421,
0.07066739350557327
],
[
-0.19534669816493988,
0.46584197878837585,
-0.16370290517807007
],
[
0.39883849024772644,
-0.012521309778094292,
0.0385734885931015
],
[
0.028404980897903442,
-0.5785143375396729,
0.0853542685508728
],
[
-0.5850781202316284,
0.4366549253463745,
-0.21196189522743225
],
[
-0.3740391433238983,
-0.2645248472690582,
0.23024462163448334
],
[
0.19635887444019318,
-0.3768174946308136,
0.2312600016593933
],
[
-0.20207199454307556,
-0.1572001874446869,
0.25358846783638
],
[
0.5531818270683289,
0.1079045832157135,
-0.3423483669757843
],
[
0.29395461082458496,
-0.1404411643743515,
-0.0012787299929186702
],
[
-0.2255118042230606,
0.0000011700000186465331,
0.07334288209676743
],
[
0.2840472161769867,
0.14184337854385376,
-0.01119867991656065
]
]
| null | [
[
-6.190475940704346,
-0.3850589990615845,
0.0596730001270771
],
[
-0.3850589990615845,
-7.148759841918945,
-0.3810040056705475
],
[
0.0596730001270771,
-0.3810040056705475,
-2.1297380924224854
]
]
| true | null | null | -115.809898 | null | 0.409115 | 0.760205 | {"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 | 2024-08-16T14:33:43 | 12722573202865913601370730118001072620348788023599710478343816758377525336247022382149482450000431406402479648558783354290881449444039022908638705517923191 | PO_1272257320286591360137073 | {"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_0"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 11976642849056480721069362625752177512984683863000909983352143423774247757871058676195732341062696982061497666136656697583348050354113648803224015836656972 | CO_1197664284905648072106936 | 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
]
]
| [
[
0.18582400679588318,
0.2297150045633316,
0.18378600478172302
],
[
0.12845300137996674,
0.13871200382709503,
4.033445835113525
],
[
0.11629100143909454,
4.118744850158691,
0.1575080007314682
],
[
0.09940999746322632,
4.118105888366699,
4.070125102996826
],
[
4.089840888977051,
0.1348090022802353,
0.1285959929227829
],
[
4.061600208282471,
0.14238399267196655,
4.097589015960693
],
[
4.117359161376953,
4.094241142272949,
0.052859000861644745
],
[
4.046937942504883,
4.094606876373291,
4.117537021636963
],
[
0.04667099937796593,
2.0740280151367188,
2.034151077270508
],
[
0.19143499433994293,
2.052515983581543,
6.019755840301514
],
[
0.1310119926929474,
6.022860050201416,
2.0843141078948975
],
[
0.22488300502300262,
6.005199909210205,
5.976527214050293
],
[
4.047108173370361,
2.112169027328491,
2.052500009536743
],
[
4.051628112792969,
2.105483055114746,
6.047252178192139
],
[
4.052699089050293,
6.073514938354492,
2.075124979019165
],
[
4.11290979385376,
6.0206217765808105,
5.972230911254883
],
[
2.0452399253845215,
0.12253200262784958,
2.071118116378784
],
[
2.0678789615631104,
0.144228994846344,
5.991673946380615
],
[
2.091564893722534,
4.124827861785889,
2.0545248985290527
],
[
2.075822114944458,
4.069681167602539,
6.018243789672852
],
[
5.983284950256348,
0.1439030021429062,
2.0859780311584473
],
[
6.006028175354004,
0.18064799904823303,
5.929551124572754
],
[
6.079044818878174,
4.097255229949951,
2.1096460819244385
],
[
6.025399208068848,
4.057485103607178,
5.973769187927246
],
[
2.0959150791168213,
2.114993095397949,
0.07147300243377686
],
[
2.02520489692688,
2.0549440383911133,
4.0704121589660645
],
[
2.108388900756836,
6.003355979919434,
0.15495100617408752
],
[
2.111557960510254,
6.098897933959961,
4.056591987609863
],
[
5.9864277839660645,
2.078505039215088,
0.10676199942827225
],
[
6.0437421798706055,
2.112917900085449,
4.057498931884766
],
[
6.003465175628662,
6.004874229431152,
0.17953699827194214
],
[
5.973945140838623,
5.998429775238037,
4.105688095092773
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11001049272165934192489173986727747678709068587472262006894697705086842433734457562127915276045941873992321590001275690988565341769573335885367972832198564 | 1 | VASP | DFT-PBE | null | [
[
4.0392632484436035,
3.4093775749206543,
4.209702968597412
],
[
4.329885959625244,
4.402554035186768,
-0.5656995177268982
],
[
4.736665725708008,
-1.1714850664138794,
4.165728569030762
],
[
3.706474542617798,
-0.7037249207496643,
-0.4856717586517334
],
[
-0.777933657169342,
4.745625019073486,
4.283519744873047
],
[
-0.1920003890991211,
3.397629737854004,
-0.9083319306373596
],
[
-0.777896523475647,
-0.31357890367507935,
3.5251219272613525
],
[
-0.4564549922943115,
-0.6232780814170837,
-0.8540745377540588
],
[
3.540663719177246,
0.6659265756607056,
0.6932864785194397
],
[
3.784389019012451,
1.3226487636566162,
-4.692974090576172
],
[
4.619686603546143,
-4.407009601593018,
0.5727832913398743
],
[
3.6575698852539062,
-4.466094017028809,
-4.025249481201172
],
[
-0.3712572157382965,
0.4220200777053833,
0.5554421544075012
],
[
-0.2814134657382965,
0.07588270306587219,
-3.441129446029663
],
[
-0.42377403378486633,
-3.216596841812134,
0.669365644454956
],
[
-0.9914870262145996,
-4.434757232666016,
-4.107000350952148
],
[
0.7036234140396118,
3.3547801971435547,
0.2782042920589447
],
[
1.1311157941818237,
4.455349922180176,
-3.8559417724609375
],
[
0.3684619069099426,
-0.7671514749526978,
0.604701578617096
],
[
0.31497085094451904,
-0.1230325996875763,
-2.9168570041656494
],
[
-4.6252875328063965,
4.467589378356934,
0.6245193481445312
],
[
-4.294332027435303,
4.315518379211426,
-3.4827985763549805
],
[
-3.768252372741699,
-0.5544548034667969,
0.21694551408290863
],
[
-4.052966117858887,
-0.43499019742012024,
-4.247857093811035
],
[
0.46402618288993835,
0.23121437430381775,
3.7239155769348145
],
[
0.6520654559135437,
0.7203977704048157,
-0.667899489402771
],
[
0.5986731648445129,
-4.137580871582031,
4.029370307922363
],
[
0.1769278347492218,
-3.5274670124053955,
-0.48676827549934387
],
[
-4.3855767250061035,
0.8644327521324158,
4.189192295074463
],
[
-2.895538568496704,
0.3661354184150696,
-0.18601898849010468
],
[
-4.3336944580078125,
-4.154898166656494,
3.634094476699829
],
[
-4.196691989898682,
-4.18110990524292,
-1.051673412322998
]
]
| null | [
[
136.10166931152344,
0.4306659996509552,
0.25686201453208923
],
[
0.4306659996509552,
135.64772033691406,
-0.06390500068664551
],
[
0.25686201453208923,
-0.06390500068664551,
136.45701599121094
]
]
| true | null | null | -90.363708 | null | 4.621171 | 7.037503 | {"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 | 2024-08-16T14:24:36 | 3846649908490703063815486842535797163878852230925829677750069061290228488396768491104459268379063642018962903253568082114123316391895491218456376462679562 | PO_3846649908490703063815486 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T240_0_mp-134_elastic_0"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 8187946422573992433785190745727335482299726110925909029716287564445224429245556306413312295817584920370795269009815006160652386945303594451746183011736740 | CO_8187946422573992433785190 | 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
]
]
| [
[
4.394120216369629,
2.330648899078369,
2.105931043624878
],
[
2.066977024078369,
4.5915021896362305,
15.098158836364746
],
[
0.7960969805717468,
6.998057842254639,
4.350762844085693
],
[
-0.2529279887676239,
5.715167999267578,
14.431628227233887
],
[
0.2185239940881729,
2.7396609783172607,
4.699391841888428
],
[
5.832955837249756,
3.9095170497894287,
14.976642608642578
],
[
3.472809076309204,
5.444355010986328,
1.691575050354004
],
[
6.010784149169922,
1.708659052848816,
16.146669387817383
],
[
5.953520774841309,
1.3772239685058594,
4.310431003570557
],
[
2.92610502243042,
2.1624701023101807,
15.955803871154785
],
[
-0.8121910095214844,
3.2333850860595703,
1.8331979513168335
],
[
2.165009021759033,
7.357639789581299,
14.442793846130371
],
[
-1.9028840065002441,
7.51756477355957,
4.371932029724121
],
[
-0.30617600679397583,
4.06507682800293,
17.126102447509766
],
[
6.268163204193115,
4.693592071533203,
3.8820300102233887
],
[
5.660933971405029,
4.980265140533447,
12.308314323425293
],
[
6.815262794494629,
0.5673030018806458,
1.7341059446334839
],
[
3.6280710697174072,
2.9356319904327393,
13.18489933013916
],
[
2.041856050491333,
4.5790629386901855,
24.108501434326172
],
[
1.8675730228424072,
0.8849729895591736,
13.492873191833496
],
[
1.8217099905014038,
0.7069540023803711,
2.09244704246521
],
[
6.38870906829834,
2.356839895248413,
12.507373809814453
],
[
2.061742067337036,
7.531763076782227,
0.3501119911670685
],
[
0.07507500052452087,
2.5106780529022217,
14.665721893310547
],
[
1.8255000114440918,
0.9841099977493286,
6.7111921310424805
],
[
0.5038660168647766,
0.13122199475765228,
15.914505958557129
],
[
0.6868240237236023,
5.6089091300964355,
1.823078989982605
],
[
2.504199981689453,
4.2509660720825195,
17.953094482421875
],
[
7.306814193725586,
0.3321410119533539,
6.83043098449707
],
[
0.6724280118942261,
6.725220203399658,
17.03531265258789
],
[
4.527233123779297,
0.607483983039856,
6.811738014221191
],
[
4.39508581161499,
5.901299953460693,
16.280019760131836
],
[
4.432380199432373,
0.5788289904594421,
11.680132865905762
],
[
2.045361042022705,
6.8384199142456055,
22.30130958557129
],
[
3.649419069290161,
3.0896968841552734,
10.311293601989746
],
[
2.6607940196990967,
0.682112991809845,
20.791963577270508
],
[
-1.1646100282669067,
3.902401924133301,
10.237141609191895
],
[
6.397497177124023,
0.12749500572681427,
18.4476261138916
],
[
-1.694885015487671,
6.379986763000488,
8.61014175415039
],
[
6.135210990905762,
6.042684078216553,
1.3494189977645874
],
[
0.06593500077724457,
2.7685930728912354,
7.967453956604004
],
[
4.56064510345459,
6.09486198425293,
20.792705535888672
],
[
4.468850135803223,
7.332090854644775,
10.619119644165039
],
[
3.3598530292510986,
3.641345977783203,
20.771488189697266
],
[
2.7446930408477783,
5.436854839324951,
12.281797409057617
],
[
5.610228061676025,
1.4417569637298584,
20.766040802001953
],
[
5.803061008453369,
1.7556639909744263,
8.95678997039795
],
[
1.9618149995803833,
6.266085147857666,
19.602872848510742
],
[
3.361315965652466,
0.1666489988565445,
9.15377140045166
],
[
5.268280029296875,
3.954413890838623,
18.035171508789062
],
[
1.6892939805984497,
4.843276023864746,
9.076573371887207
],
[
0.862030029296875,
1.7552260160446167,
18.24349021911621
],
[
6.039721965789795,
3.0042669773101807,
6.541371822357178
],
[
-1.6500109434127808,
6.43362283706665,
18.793607711791992
],
[
-0.24090200662612915,
5.220765113830566,
6.406559944152832
],
[
3.913083076477051,
1.5808310508728027,
18.452728271484375
],
[
0.808085024356842,
3.411375045776367,
12.06008243560791
],
[
3.731987953186035,
2.0020089149475098,
23.177993774414062
],
[
4.778303146362305,
7.422558784484863,
13.392427444458008
],
[
4.901671886444092,
3.9100229740142822,
24.642005920410156
],
[
-0.09206099808216095,
6.315989971160889,
11.495308876037598
],
[
-0.4762139916419983,
7.314418792724609,
23.780324935913086
],
[
1.1581870317459106,
1.421072006225586,
10.362371444702148
],
[
4.359530925750732,
6.605624198913574,
23.953041076660156
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11051013212222981993202810369341377937170898015375898660755752833580577624146220233149011964807728935082683790890810146638293960329651764562009801817857415 | 1 | VASP | DFT-PBE | null | [
[
0.007240990176796913,
-0.18318572640419006,
-0.010339350439608097
],
[
0.3358484208583832,
0.07904303818941116,
0.06146799027919769
],
[
0.1836802065372467,
0.0015029700007289648,
0.2846212089061737
],
[
-0.48558077216148376,
0.03190559148788452,
-0.19748422503471375
],
[
-0.24087005853652954,
0.20655107498168945,
0.2673974633216858
],
[
-0.2411748319864273,
0.8710243701934814,
-0.47652313113212585
],
[
-0.11951333284378052,
-0.2616555988788605,
0.2903267741203308
],
[
-0.06081989035010338,
-1.1118243932724,
0.6014586091041565
],
[
-0.13579021394252777,
-0.07350391894578934,
-0.009032499976456165
],
[
0.04340273141860962,
-0.434676855802536,
-0.16950346529483795
],
[
-0.11456338316202164,
0.17765825986862183,
0.03290531039237976
],
[
-0.011819819919764996,
0.0805351510643959,
0.3424486815929413
],
[
-0.29351621866226196,
-0.14271040260791779,
-0.12925808131694794
],
[
-0.01596098020672798,
0.12997211515903473,
-0.02212098054587841
],
[
0.18373070657253265,
-0.1735924333333969,
0.35076355934143066
],
[
-0.2700931131839752,
0.4199316203594208,
0.0762474313378334
],
[
-0.22424402832984924,
0.2582249939441681,
0.04267213121056557
],
[
0.22750386595726013,
0.1865835040807724,
0.02294537052512169
],
[
0.21358652412891388,
0.24633856117725372,
0.02952452003955841
],
[
0.14247022569179535,
-0.4451825022697449,
-0.3528393805027008
],
[
0.13555611670017242,
0.10480505973100662,
-0.1324542760848999
],
[
0.11639364808797836,
-0.04292580112814903,
-0.0355612114071846
],
[
-0.10128331929445267,
0.3960517644882202,
0.13272015750408173
],
[
-0.1878705471754074,
0.3908710777759552,
-0.04323782026767731
],
[
-0.17844198644161224,
-0.26683369278907776,
-0.07949777692556381
],
[
0.00877538975328207,
-0.08900313079357147,
0.018367579206824303
],
[
-0.053098589181900024,
-0.18628862500190735,
-0.06396575272083282
],
[
-0.12904338538646698,
-0.21234093606472015,
-0.1326163113117218
],
[
-0.10370074212551117,
0.12393522262573242,
-0.02595696970820427
],
[
0.1950221061706543,
0.06460660696029663,
0.13032208383083344
],
[
0.06198029965162277,
0.040237341076135635,
-0.7619550824165344
],
[
-0.37204843759536743,
0.24216942489147186,
-0.1428709477186203
],
[
-0.5271846652030945,
0.18939846754074097,
0.21489565074443817
],
[
0.35553812980651855,
-0.3380777835845947,
0.38013148307800293
],
[
-0.11179027706384659,
0.1235768124461174,
0.05976900830864906
],
[
-0.57011878490448,
0.3414660394191742,
-0.23178473114967346
],
[
-0.0643627718091011,
0.23482173681259155,
-0.30606797337532043
],
[
0.15035894513130188,
0.16681328415870667,
-0.21415741741657257
],
[
0.2544327974319458,
0.09661325067281723,
0.3898986279964447
],
[
0.5689749717712402,
-0.3208390772342682,
-0.09937234967947006
],
[
0.3584500551223755,
0.06640124320983887,
-0.08871114253997803
],
[
-0.05247240141034126,
0.21666266024112701,
0.1597176343202591
],
[
0.7392138242721558,
-0.25354695320129395,
-0.32923218607902527
],
[
0.12697504460811615,
-0.22829878330230713,
-0.25016745924949646
],
[
0.1146099790930748,
0.041011109948158264,
-0.11205881088972092
],
[
-0.43680185079574585,
-0.1578662395477295,
0.012276950292289257
],
[
-0.13606968522071838,
0.08190260827541351,
0.31762826442718506
],
[
-0.0308860894292593,
0.23114967346191406,
-0.020592020824551582
],
[
-0.2540337145328522,
-0.26492390036582947,
0.12961578369140625
],
[
0.17105290293693542,
-0.08933787047863007,
0.11743676662445068
],
[
-0.3838992416858673,
0.050677940249443054,
0.3626113533973694
],
[
0.25345271825790405,
-0.20285296440124512,
0.014541950076818466
],
[
0.004865969996899366,
0.3188466429710388,
-0.5013501644134521
],
[
0.22106553614139557,
0.030293039977550507,
-0.07641444355249405
],
[
-0.11417820304632187,
-0.07062686234712601,
-0.07331298291683197
],
[
-0.02179660089313984,
-0.09973198920488358,
0.12899325788021088
],
[
0.3191227614879608,
0.32662126421928406,
0.450846791267395
],
[
-0.18211150169372559,
-0.04567981883883476,
-0.30327263474464417
],
[
0.17062908411026,
-0.17536742985248566,
0.4555818438529968
],
[
0.0887017697095871,
0.08686518669128418,
0.20151245594024658
],
[
0.04739850014448166,
-0.10953059792518616,
-0.15077631175518036
],
[
0.12023375928401947,
-0.0017816099571064115,
0.1679149568080902
],
[
-0.06376534700393677,
-0.5260859727859497,
-0.31426864862442017
],
[
0.3686026930809021,
-0.14682519435882568,
-0.39097002148628235
]
]
| null | [
[
-48.93672180175781,
-4.831874847412109,
-0.8663769960403442
],
[
-4.831874847412109,
-48.00533676147461,
-0.49689000844955444
],
[
-0.8663769960403442,
-0.49689000844955444,
-54.09280014038086
]
]
| true | null | null | -217.545563 | null | 0.396714 | 1.265545 | {"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 | 2024-08-16T15:13:19 | 2535259481518201742856523791933339193396204445746527676885384999327157162993978574432648948767347157239684857942464925015652830197426856376616566209495462 | PO_2535259481518201742856523 | {"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_2"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 6717868230223505959923148453243837138239970245853735074000375403264362391861312507716747169214374710868391431563292716851718157220985440208321115304627254 | CO_6717868230223505959923148 | 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
]
]
| [
[
0.45371198654174805,
8.170594215393066,
0.07734700292348862
],
[
0.24899600446224213,
8.302666664123535,
3.407289981842041
],
[
0.15649400651454926,
3.3269340991973877,
0.027526000514626503
],
[
0.1403850018978119,
3.3451149463653564,
3.2586069107055664
],
[
3.302031993865967,
8.065792083740234,
0.18072199821472168
],
[
3.1970720291137695,
8.01245403289795,
3.339818000793457
],
[
2.950589895248413,
3.402519941329956,
0.05475800111889839
],
[
3.091265916824341,
3.2225890159606934,
3.1439430713653564
],
[
1.5847760438919067,
1.7264939546585083,
1.6003979444503784
],
[
1.7911269664764404,
1.5192229747772217,
4.830626010894775
],
[
1.7904839515686035,
5.124239921569824,
1.7649840116500854
],
[
1.776466965675354,
5.0004730224609375,
4.812479019165039
],
[
4.596175193786621,
1.471614956855774,
1.656559944152832
],
[
4.677733898162842,
1.7194139957427979,
4.87851095199585
],
[
4.754656791687012,
5.167728900909424,
1.6112159490585327
],
[
4.67901086807251,
5.215775012969971,
4.969235897064209
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7744667309934741338024821833752378241097297667295311153102054554949812300082497679167755826030629071099785939038417752958584726635673599384521278144809526 | 1 | VASP | DFT-PBE | null | [
[
-0.3974241614341736,
-0.7443727850914001,
-0.06740362197160721
],
[
-0.022717829793691635,
-0.9347805976867676,
-0.22719493508338928
],
[
0.06812439858913422,
0.4089743494987488,
0.007449429947882891
],
[
-0.010640189982950687,
0.2521248161792755,
-0.0280142892152071
],
[
-0.07443957775831223,
-0.6341447830200195,
-0.23493896424770355
],
[
0.03759858012199402,
-0.49802541732788086,
-0.04089675098657608
],
[
0.9745005965232849,
-0.07483206689357758,
0.06406217813491821
],
[
0.6561214923858643,
0.501359760761261,
0.2425326555967331
],
[
0.17379742860794067,
-0.9495928883552551,
0.17918196320533752
],
[
0.18651820719242096,
0.1422731578350067,
0.30134353041648865
],
[
-0.24714809656143188,
0.94993656873703,
0.020638510584831238
],
[
-0.24551719427108765,
0.9798286557197571,
-0.27831703424453735
],
[
0.06809002161026001,
0.10431008785963058,
-0.09219107031822205
],
[
-0.6613178849220276,
-0.7222529053688049,
0.2660861313343048
],
[
-0.3286484181880951,
0.6825852990150452,
-0.003185640089213848
],
[
-0.17690251767635345,
0.5366232395172119,
-0.10920988023281097
]
]
| null | [
[
-6.0906219482421875,
0.41137999296188354,
0.8522099852561951
],
[
0.41137999296188354,
-2.5571370124816895,
0.742330014705658
],
[
0.8522099852561951,
0.742330014705658,
-7.904819965362549
]
]
| true | null | null | -55.841473 | null | 0.712189 | 1.047761 | {"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 | 2024-08-16T15:32:06 | 10517017974660617955582022767821163136891609358629287763252315066172130061273717191610052893758395456955061228054651891956630662228605110603885832329359008 | PO_1051701797466061795558202 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T960_2_mp-998860_elastic_19"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 359103204078034594109037413437347098791541715642786928062811049162751558353125060663910038842648608538326969931212837699717941524461534367438522482959610 | CO_3591032040780345941090374 | 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
]
]
| [
[
0.38618698716163635,
0.2143400013446808,
6.373043060302734
],
[
0.2207929939031601,
0.3153659999370575,
3.4962100982666016
],
[
0.12303599715232849,
2.7797060012817383,
6.405354976654053
],
[
0.3853999972343445,
3.3840479850769043,
3.374886989593506
],
[
3.1541941165924072,
0.41490301489830017,
0.28922998905181885
],
[
2.9287269115448,
0.12206099927425385,
3.006946086883545
],
[
3.3752710819244385,
2.9923040866851807,
0.052292998880147934
],
[
3.269922971725464,
3.557487964630127,
3.1841349601745605
],
[
1.630645990371704,
1.9123330116271973,
1.775467038154602
],
[
1.9927589893341064,
1.927765965461731,
4.752285003662109
],
[
1.7566570043563843,
4.521512031555176,
1.3653570413589478
],
[
1.7946170568466187,
4.601212024688721,
5.198231220245361
],
[
4.569662094116211,
1.7506179809570312,
2.0379340648651123
],
[
4.572110176086426,
1.6831729412078857,
4.674846172332764
],
[
4.858242034912109,
4.535496234893799,
1.431527018547058
],
[
4.444820880889893,
4.7555108070373535,
4.985052108764648
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2919462352571824306062794302989270480388326738403075426718110637955003017574957225879149088782414500667041286089793715555364012549203264735337396663916403 | 1 | VASP | DFT-PBE | null | [
[
-1.1896281242370605,
1.829422950744629,
0.4656215310096741
],
[
1.613452672958374,
-1.5777643918991089,
-0.9929453730583191
],
[
0.36844635009765625,
0.8882434964179993,
-0.4126620292663574
],
[
-0.8104600310325623,
0.6335687041282654,
0.4785071313381195
],
[
0.6918575167655945,
0.19226892292499542,
-0.6335120797157288
],
[
0.3530956208705902,
0.25124499201774597,
1.0985177755355835
],
[
-0.15294820070266724,
0.06116542965173721,
0.80112224817276
],
[
-0.44768184423446655,
-0.9744276404380798,
0.09883657842874527
],
[
-0.006482339929789305,
-0.5955633521080017,
0.10806646198034286
],
[
-0.8267229795455933,
-1.2219635248184204,
-0.30744484066963196
],
[
-1.1743019819259644,
-0.5309281349182129,
0.4270161986351013
],
[
0.5748164057731628,
-0.48939767479896545,
-1.33432936668396
],
[
0.9979864358901978,
-0.04695519059896469,
-0.977396547794342
],
[
-0.966407835483551,
0.16582581400871277,
0.2044757455587387
],
[
0.06419962644577026,
1.0448843240737915,
0.6094397306442261
],
[
0.9107286334037781,
0.3703828454017639,
0.36664924025535583
]
]
| null | [
[
33.316951751708984,
-2.0714550018310547,
-0.359699010848999
],
[
-2.0714550018310547,
37.70460891723633,
3.0952019691467285
],
[
-0.359699010848999,
3.0952019691467285,
36.269962310791016
]
]
| true | null | null | -54.247169 | null | 1.28588 | 2.465464 | {"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 | 2024-08-16T15:22:09 | 5224523454405336856442188568457588484389549971391615320742847500352425756895132059625551215431406692506361471637554670727277929189122107645110953936281049 | PO_5224523454405336856442188 | {"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 | 11757492735123833332327704963774792656558847813238539979665478733791618396345028077407245689402005414859820677763701851695095561795011742976180718790515752 | CO_1175749273512383333232770 | 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
]
]
| [
[
0.23602500557899475,
0.02765199914574623,
4.744931221008301
],
[
0.2623080015182495,
0.06026799976825714,
13.631930351257324
],
[
1.4972560405731201,
2.303252935409546,
4.703146934509277
],
[
1.483610987663269,
2.3313519954681396,
13.654799461364746
],
[
1.4905259609222412,
-2.2404661178588867,
4.739576816558838
],
[
1.4989010095596313,
-2.2333030700683594,
13.748663902282715
],
[
2.744860887527466,
0.03496899828314781,
4.7175068855285645
],
[
2.710071086883545,
0.03879300132393837,
13.756895065307617
],
[
1.660586953163147,
-0.7614830136299133,
7.012209892272949
],
[
1.517698049545288,
-0.8028010129928589,
15.650412559509277
],
[
2.9120891094207764,
1.492974042892456,
7.033441066741943
],
[
2.783082962036133,
1.5668280124664307,
15.634398460388184
],
[
2.9204649925231934,
-3.0273149013519287,
7.046485900878906
],
[
2.920989990234375,
-3.029313087463379,
15.614595413208008
],
[
4.187829971313477,
-0.770281970500946,
7.018370151519775
],
[
4.133645057678223,
-0.6530860066413879,
15.619579315185547
],
[
0.2399519979953766,
0.015298999845981598,
0.7183619737625122
],
[
0.2178809940814972,
0.058538999408483505,
9.326924324035645
],
[
1.5221220254898071,
2.359286069869995,
0.701898992061615
],
[
1.4769270420074463,
2.326353073120117,
9.352462768554688
],
[
1.5596749782562256,
-2.2997798919677734,
0.7065939903259277
],
[
1.4689849615097046,
-2.2133350372314453,
9.378500938415527
],
[
2.8360390663146973,
0.06702099740505219,
0.6970919966697693
],
[
2.7282209396362305,
0.051945000886917114,
9.376947402954102
],
[
1.644353985786438,
0.8489519953727722,
2.593996047973633
],
[
1.6023540496826172,
0.8644710183143616,
11.615789413452148
],
[
2.912885904312134,
3.0545430183410645,
2.656899929046631
],
[
2.87026309967041,
3.136193037033081,
11.640142440795898
],
[
2.8352670669555664,
-1.3924859762191772,
2.6403350830078125
],
[
2.8354570865631104,
-1.411321997642517,
11.65589714050293
],
[
4.131350994110107,
0.8179469704627991,
2.710383892059326
],
[
4.1123948097229,
0.8452829718589783,
11.64928913116455
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1378003722567334939386150206648240693965449327074154636818088484508687248383499462952402057012420997289819342671265767837545833974995213379186060110339442 | 1 | VASP | DFT-PBE | null | [
[
-0.32617220282554626,
0.1296038180589676,
1.0374504327774048
],
[
-0.8773350715637207,
-0.11174409836530685,
-0.3844941258430481
],
[
0.0032203299924731255,
0.017869750037789345,
1.2452120780944824
],
[
0.4279073178768158,
0.29570484161376953,
-0.6773480176925659
],
[
0.34109511971473694,
0.0628952905535698,
1.4780323505401611
],
[
0.0503384992480278,
-0.2992725074291229,
-1.7660478353500366
],
[
0.7391446828842163,
-0.018989410251379013,
1.4691776037216187
],
[
1.209396481513977,
0.22354859113693237,
-1.754057765007019
],
[
-0.7501445412635803,
-0.09729865938425064,
0.26047322154045105
],
[
0.10606227070093155,
0.49006345868110657,
0.9901915788650513
],
[
-0.05505006015300751,
0.17538918554782867,
0.11927752941846848
],
[
0.35441064834594727,
-0.21576255559921265,
0.6902633309364319
],
[
-0.23035025596618652,
0.0457078292965889,
-0.04953223839402199
],
[
-0.745032787322998,
0.4673769772052765,
0.7600733041763306
],
[
0.342654824256897,
0.16328033804893494,
0.10850650072097778
],
[
-0.08292573690414429,
-0.26812681555747986,
0.2099640667438507
],
[
0.30499735474586487,
0.2213631272315979,
-0.22478976845741272
],
[
-0.583406925201416,
-0.031940240412950516,
-0.04069307819008827
],
[
0.10658159106969833,
-0.2846699655056,
-0.5160189270973206
],
[
0.08114731311798096,
0.12836526334285736,
-0.1257479041814804
],
[
0.063528873026371,
0.6271364092826843,
-0.5199803113937378
],
[
0.18830901384353638,
-0.07176952064037323,
-0.2938588857650757
],
[
-0.06274694949388504,
-0.31491610407829285,
-0.8953537344932556
],
[
0.8636970520019531,
-0.030064430087804794,
-0.33581164479255676
],
[
-1.5341289043426514,
0.040780920535326004,
1.8019338846206665
],
[
-0.6514116525650024,
0.02497241087257862,
-1.2934789657592773
],
[
-0.6025427579879761,
0.4451064467430115,
1.066929578781128
],
[
-0.26022982597351074,
-0.39134740829467773,
-1.5256935358047485
],
[
0.2976181209087372,
-0.7475534081459045,
1.2316803932189941
],
[
-0.03392491862177849,
-0.10402531176805496,
-1.4146835803985596
],
[
0.9762815833091736,
-0.45161569118499756,
0.593805730342865
],
[
0.33901140093803406,
-0.12007565051317215,
-1.2453378438949585
]
]
| null | [
[
106.94876861572266,
-0.09795600175857544,
-0.32506701350212097
],
[
-0.09795600175857544,
108.75099182128906,
0.4253920018672943
],
[
-0.32506701350212097,
0.4253920018672943,
119.37113952636719
]
]
| true | null | null | -102.661392 | null | 1.04191 | 2.366893 | {"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 | 2024-08-16T14:33:26 | 1691344294888719089157083698685739904187328791573504523281281239024020656361661237648474390721118480844105089492125054395288675015799286195909405573005448 | PO_1691344294888719089157083 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T960_1_mp-1183144_elastic_4"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 5348162450719970582051134252080287056825389695425718676397318644927397770356606672219096429166039916658575895358489011137942282938336791199878915765510058 | CO_5348162450719970582051134 | 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 | [
[
2.8571460247039795,
-4.948722839355469,
0
],
[
2.8571460247039795,
4.948722839355469,
0
],
[
0,
0,
18.593969345092773
]
]
| [
[
2.8703739643096924,
-4.894742012023926,
13.963517189025879
],
[
1.5091689825057983,
2.4725890159606934,
4.658037185668945
],
[
4.310823917388916,
-2.3993821144104004,
13.97998046875
],
[
1.513679027557373,
-2.448050022125244,
4.746053218841553
],
[
1.4592620134353638,
-2.4216930866241455,
14.032930374145508
],
[
2.9651639461517334,
0.11990399658679962,
4.652331829071045
],
[
2.952831983566284,
0.02878200076520443,
13.955465316772461
],
[
1.4148999452590942,
-0.8298810124397278,
7.048895835876465
],
[
1.4559600353240967,
-0.7663419842720032,
16.33169937133789
],
[
2.903985023498535,
1.6555149555206299,
7.0353851318359375
],
[
2.8574130535125732,
1.7321239709854126,
16.324674606323242
],
[
2.8961520195007324,
-3.2791359424591064,
7.043604850769043
],
[
2.958282947540283,
-3.2222681045532227,
16.26951789855957
],
[
4.311492919921875,
-0.7574750185012817,
6.9884538650512695
],
[
4.391565799713135,
-0.8013479709625244,
16.270389556884766
],
[
2.848249912261963,
-4.843069076538086,
0.07710400223731995
],
[
0.02261899970471859,
-0.004391000140458345,
9.255817413330078
],
[
4.3147711753845215,
-2.4141509532928467,
0.12631599605083466
],
[
4.261797904968262,
-2.403852939605713,
9.332118034362793
],
[
1.4655920267105103,
-2.4856319427490234,
0.11179400235414505
],
[
1.4322839975357056,
-2.425523042678833,
9.365351676940918
],
[
2.8763680458068848,
0.11292099952697754,
0.0025279999244958162
],
[
2.8903090953826904,
-0.018902000039815903,
9.298157691955566
],
[
1.4467780590057373,
0.9111909866333008,
2.322735071182251
],
[
1.4083130359649658,
0.9115710258483887,
11.637351036071777
],
[
2.942085027694702,
3.351154088973999,
2.3703560829162598
],
[
2.8852789402008057,
3.3450989723205566,
11.650636672973633
],
[
2.8966269493103027,
-1.5558300018310547,
2.358350992202759
],
[
2.8671820163726807,
-1.557634949684143,
11.715953826904297
],
[
4.338312149047852,
0.854951024055481,
2.3817079067230225
],
[
4.376101970672607,
0.8415060043334961,
11.724278450012207
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8236958396567215629573386574378846145985432843520935223228791462945084546799023934564874088463011218611637239938415848948469429626999371451789925496590474 | 1 | VASP | DFT-PBE | null | [
[
0.40628278255462646,
-0.005424709990620613,
0.15049444139003754
],
[
-0.16706642508506775,
0.20881907641887665,
0.16694265604019165
],
[
0.16035638749599457,
-0.27632319927215576,
-0.11635241657495499
],
[
0.13177135586738586,
0.1977282017469406,
-0.19341717660427094
],
[
-0.08093515038490295,
0.0667838603258133,
-0.10302960127592087
],
[
-0.14470945298671722,
-0.4285297691822052,
0.14921651780605316
],
[
-0.4238731265068054,
0.24752043187618256,
0.2821449339389801
],
[
0.19525152444839478,
0.12563639879226685,
-0.47354766726493835
],
[
0.19576427340507507,
-0.044273629784584045,
0.002437559887766838
],
[
-0.19576220214366913,
0.088259257376194,
-0.03132119029760361
],
[
0.311160683631897,
-0.1891455352306366,
-0.06146484985947609
],
[
0.10598064959049225,
0.07414208352565765,
-0.3158896863460541
],
[
-0.3246764838695526,
-0.039326559752225876,
0.2683424651622772
],
[
-0.014998139813542366,
-0.23078793287277222,
-0.3408714830875397
],
[
-0.30611491203308105,
0.2832973897457123,
0.29280924797058105
],
[
0.16678622364997864,
-0.35070234537124634,
-0.31040704250335693
],
[
-0.05752886086702347,
0.23580409586429596,
0.4935981333255768
],
[
-0.044445689767599106,
0.27606135606765747,
-0.38219359517097473
],
[
0.17910154163837433,
-0.27510085701942444,
0.013008330017328262
],
[
0.032081201672554016,
0.49189314246177673,
-0.3341631293296814
],
[
-0.0343359000980854,
-0.3012566864490509,
0.045689698308706284
],
[
-0.039534229785203934,
-0.4262939989566803,
0.06965567171573639
],
[
-0.061671558767557144,
0.37943220138549805,
0.2634221017360687
],
[
0.049708880484104156,
-0.18416431546211243,
0.4105377793312073
],
[
0.31997331976890564,
-0.07952109724283218,
-0.005167790222913027
],
[
-0.05808759108185768,
0.12933705747127533,
0.28685063123703003
],
[
0.04748677834868431,
-0.12899118661880493,
0.04316947981715202
],
[
-0.017442870885133743,
-0.02720160037279129,
0.16902635991573334
],
[
-0.048693250864744186,
-0.10570494830608368,
-0.24340903759002686
],
[
0.06617578119039536,
0.04612775146961212,
0.258292019367218
],
[
-0.3480406701564789,
0.24194888770580292,
-0.4544849991798401
]
]
| null | [
[
0.0720210000872612,
-0.20023800432682037,
-0.08634799718856812
],
[
-0.20023800432682037,
0.2739500105381012,
-0.12972399592399597
],
[
-0.08634799718856812,
-0.12972399592399597,
2.3994150161743164
]
]
| true | null | null | -114.716988 | null | 0.381176 | 0.621473 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:46:24 | 8025216046465068168555386064397233535901770440862394720544399993592188451765757119654679662556782750165512738357231695971163773207802930849272549543239621 | PO_8025216046465068168555386 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T240_1_mp-1183144_vacancies_3"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 5560965522649808660036668197064671888579691114687153995617497268013711571473644646299455945139572382250761085959296632874293327749589871735589661956489041 | CO_5560965522649808660036668 | 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
]
]
| [
[
1.8712400197982788,
3.6321380138397217,
1.377189040184021
],
[
2.8127338886260986,
5.322197914123535,
6.1713480949401855
],
[
7.07326078414917,
2.0173730850219727,
0.9120910167694092
],
[
5.145342826843262,
3.817786931991577,
5.255713939666748
],
[
4.188383102416992,
1.4800970554351807,
4.233598232269287
],
[
5.461410045623779,
5.921957969665527,
0.4053780138492584
],
[
1.2285890579223633,
1.3227750062942505,
2.421506881713867
],
[
7.971573829650879,
4.849287033081055,
2.337960958480835
],
[
7.037147045135498,
2.565592050552368,
4.155932903289795
],
[
6.150807857513428,
5.891055107116699,
3.849039077758789
],
[
3.721630096435547,
1.7899279594421387,
0.5184260010719299
],
[
3.6221389770507812,
5.951478004455566,
2.3208210468292236
],
[
0.9994959831237793,
1.1699949502944946,
5.1705451011657715
],
[
4.781840801239014,
3.6334519386291504,
2.1127378940582275
],
[
8.183158874511719,
4.815453052520752,
5.973512172698975
],
[
1.8904399871826172,
3.788429021835327,
4.312184810638428
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1233985953606680656935395172088317783481016607422764982872879123135581210786493981145852282585681173343540100678630353149639341679527393202648255064460315 | 1 | VASP | DFT-PBE | null | [
[
-0.23114140331745148,
0.013485180214047432,
0.47264593839645386
],
[
0.1995539516210556,
1.0941251516342163,
-0.45940110087394714
],
[
-0.026968199759721756,
-0.045479319989681244,
-0.0782666727900505
],
[
-0.8763729929924011,
0.0575249083340168,
0.48783713579177856
],
[
-0.13679054379463196,
-0.16440001130104065,
-0.11063089966773987
],
[
0.8152540326118469,
0.6038748621940613,
-0.11078418046236038
],
[
-0.03319251164793968,
-0.4555470943450928,
0.020246990025043488
],
[
0.14735856652259827,
-0.15063615143299103,
-0.1172630712389946
],
[
0.74607914686203,
-0.5242477059364319,
-0.4825512170791626
],
[
-0.22685234248638153,
0.5589540600776672,
0.1892508864402771
],
[
-0.11172018200159073,
-0.5896582007408142,
-0.29201629757881165
],
[
-0.7343854904174805,
0.4973710775375366,
0.5865715742111206
],
[
0.05297759175300598,
-0.2411843091249466,
0.4359605014324188
],
[
0.6086770296096802,
-0.2314240038394928,
0.38455867767333984
],
[
-0.11949987709522247,
0.10457132011651993,
-0.14953505992889404
],
[
-0.0729927271604538,
-0.52724689245224,
-0.7765504121780396
]
]
| null | [
[
-15.61147689819336,
-0.07224799692630768,
-3.081878900527954
],
[
-0.07224799692630768,
-9.908783912658691,
1.2731980085372925
],
[
-3.081878900527954,
1.2731980085372925,
-10.935674667358398
]
]
| true | null | null | -54.689903 | null | 0.662501 | 1.203321 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:38:41 | 11790447710286010316743942353229331807277744988440036579713715174051768273896556519488147206051615790002254001527219225126344307899322230102691317086193930 | PO_1179044771028601031674394 | {"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_1"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 9678404576247223287839381054272601252347305267128777363554966983350405712614390972144396069581247291495558311367859823726446485785853827191300903644223859 | CO_9678404576247223287839381 | 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 | [
[
6.187551975250244,
0,
0
],
[
-1.7282929420471191,
5.941279888153076,
0
],
[
0,
0,
18.593969345092773
]
]
| [
[
0.3724389970302582,
0.4756549894809723,
6.414120197296143
],
[
5.655759811401367,
0.15897999703884125,
14.633845329284668
],
[
1.2785669565200806,
5.243125915527344,
5.220554828643799
],
[
0.30017200112342834,
1.6505529880523682,
12.240558624267578
],
[
3.860785961151123,
5.367220878601074,
3.7514450550079346
],
[
2.0037100315093994,
3.3140690326690674,
13.473822593688965
],
[
3.373784065246582,
1.5038859844207764,
3.3285439014434814
],
[
4.626400947570801,
2.8393139839172363,
15.085622787475586
],
[
1.85657799243927,
2.9779000282287598,
6.2886481285095215
],
[
2.4783010482788086,
3.7468860149383545,
16.119670867919922
],
[
0.05955199897289276,
4.346010208129883,
7.947472095489502
],
[
3.7680790424346924,
0.8531320095062256,
17.05942726135254
],
[
4.852837085723877,
3.1070809364318848,
5.22315788269043
],
[
0.1702139973640442,
1.287315011024475,
17.145294189453125
],
[
4.051013946533203,
0.46835801005363464,
7.514883041381836
],
[
2.009545087814331,
1.095762014389038,
15.038690567016602
],
[
0.3615190088748932,
5.0151591300964355,
16.58213996887207
],
[
3.5995900630950928,
5.313411235809326,
10.013410568237305
],
[
2.393090009689331,
1.1275780200958252,
0.7616310119628906
],
[
0.1842229962348938,
1.7006020545959473,
9.124655723571777
],
[
5.192255020141602,
0.23872999846935272,
1.0869920253753662
],
[
2.790623903274536,
0.6163070201873779,
9.823101043701172
],
[
4.222689151763916,
3.7364649772644043,
18.127317428588867
],
[
4.201752185821533,
3.0449059009552,
8.934012413024902
],
[
2.6377038955688477,
3.9006099700927734,
1.7242319583892822
],
[
-0.5667480230331421,
4.582889080047607,
13.358689308166504
],
[
0.5913829803466797,
3.074517011642456,
0.4207960069179535
],
[
1.4162410497665405,
3.8015220165252686,
10.785208702087402
],
[
0.4275819957256317,
1.7921630144119263,
3.186652898788452
],
[
3.5647621154785156,
0.22364600002765656,
13.099562644958496
],
[
-0.4903869926929474,
4.794849872589111,
2.1877288818359375
],
[
4.207179069519043,
3.150362968444824,
11.80164909362793
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5231176651525110515290450651710402904544329528194715952625081694691175615527735528117792028351973206999367297011630688583636280458285100841794149546883999 | 1 | VASP | DFT-PBE | null | [
[
0.2946259379386902,
0.05560452118515968,
-0.2806382179260254
],
[
-0.23652037978172302,
0.027113230898976326,
0.6591234803199768
],
[
-0.32993826270103455,
0.6021761894226074,
-0.41872701048851013
],
[
-0.23295241594314575,
-0.5753661394119263,
-0.1277390420436859
],
[
-1.0915933847427368,
-0.0727146714925766,
1.1970964670181274
],
[
0.26954224705696106,
0.2927705943584442,
-0.04733417183160782
],
[
0.12486504018306732,
-0.1328732818365097,
0.17075960338115692
],
[
0.5709118247032166,
-0.416220486164093,
-0.037463899701833725
],
[
0.28067126870155334,
-0.9924913644790649,
0.15475255250930786
],
[
-0.12266592681407928,
-0.10694337636232376,
0.24979247152805328
],
[
0.3286137878894806,
0.5317068696022034,
-0.10323497653007507
],
[
0.7652351260185242,
0.5886483788490295,
0.24715054035186768
],
[
0.1282167285680771,
0.07516325265169144,
0.16399361193180084
],
[
0.30329230427742004,
-0.22122974693775177,
-0.15162111818790436
],
[
0.08226141333580017,
0.23069827258586884,
-0.1375654637813568
],
[
-0.42589402198791504,
0.7262624502182007,
-0.4724833071231842
],
[
-1.775436282157898,
-1.1446446180343628,
0.5680064558982849
],
[
0.18271268904209137,
0.4533895254135132,
0.2974468171596527
],
[
-0.02755347080528736,
-0.2959884703159332,
0.13083693385124207
],
[
0.9003657698631287,
-0.2526036202907562,
0.026120049878954887
],
[
0.2772454619407654,
1.2826794385910034,
-0.48476701974868774
],
[
-0.38715991377830505,
0.10501916706562042,
0.5244430899620056
],
[
0.6232965588569641,
0.05864150822162628,
-0.07629048079252243
],
[
-1.1644142866134644,
-0.4790930151939392,
-0.27402445673942566
],
[
-0.0976051613688469,
-0.8704839944839478,
0.858860969543457
],
[
1.1727073192596436,
0.5888031125068665,
-0.12685942649841309
],
[
-0.6302936673164368,
0.12585492432117462,
-0.20083081722259521
],
[
-0.13334855437278748,
-0.015903430059552193,
-0.12497807294130325
],
[
0.16489608585834503,
0.5110456943511963,
-0.04634945094585419
],
[
-0.17781442403793335,
0.11618804186582565,
-1.0611494779586792
],
[
1.0218935012817383,
-0.2011198252439499,
-0.43095532059669495
],
[
-0.6582286357879639,
-0.5942119359970093,
-0.6453420519828796
]
]
| null | [
[
-12.110097885131836,
-0.25205498933792114,
-2.02360200881958
],
[
-0.25205498933792114,
-16.955678939819336,
-0.3483459949493408
],
[
-2.02360200881958,
-0.3483459949493408,
-19.55393409729004
]
]
| true | null | null | -108.671921 | null | 0.800577 | 2.187468 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:35:54 | 922265531405397228981900778376714396302772757866839724141467834405633960128576212701839171587534598363012704066650625755584863753531618913721674355937539 | PO_9222655314053972289819007 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter1_1_mp-1183144_elastic_B222_dist03_0_6"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 5781280935530221615670191996243660837643707822540390904635693291483984731782009246292847719071414459701798835846433695104264934145343263401916438074884613 | CO_5781280935530221615670191 | 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,
10.50121784210205
]
]
| [
[
6.8248138427734375,
0.6412019729614258,
8.915785789489746
],
[
0.710174024105072,
7.20536994934082,
5.1417741775512695
],
[
7.275938987731934,
5.720037937164307,
9.833812713623047
],
[
0.7951610088348389,
1.9061490297317505,
4.348921775817871
],
[
1.2390869855880737,
1.1003179550170898,
10.076948165893555
],
[
5.290821075439453,
7.531004905700684,
1.242419958114624
],
[
4.634704113006592,
4.602707862854004,
10.467277526855469
],
[
3.8328559398651123,
3.3725950717926025,
4.630343914031982
],
[
6.662416934967041,
2.099210023880005,
0.6503859758377075
],
[
1.0328999757766724,
1.5805460214614868,
7.221676826477051
],
[
0.9361510276794434,
4.70372200012207,
3.8125720024108887
],
[
6.946385860443115,
6.329261779785156,
7.055506229400635
],
[
3.82206392288208,
1.973816990852356,
0.30508700013160706
],
[
4.164467811584473,
1.7347769737243652,
8.006811141967773
],
[
3.660506010055542,
5.224024772644043,
2.6777899265289307
],
[
4.57470178604126,
4.453542232513428,
7.353908061981201
],
[
2.5568039417266846,
0.6283820271492004,
2.30185604095459
],
[
1.4507999420166016,
6.910714149475098,
8.159562110900879
],
[
1.4978289604187012,
3.27822208404541,
1.4295200109481812
],
[
1.1551740169525146,
4.322390079498291,
6.509148120880127
],
[
7.961482048034668,
7.563097953796387,
2.0837669372558594
],
[
6.426980018615723,
0.988664984703064,
5.973386764526367
],
[
6.4212517738342285,
5.04247522354126,
2.1835289001464844
],
[
6.518680095672607,
4.122995853424072,
5.1442108154296875
],
[
1.729962944984436,
3.9770939350128174,
9.303313255310059
],
[
3.3415679931640625,
0.7039740085601807,
5.1522650718688965
],
[
1.8031879663467407,
6.080568790435791,
0.46866101026535034
],
[
3.1264870166778564,
6.056012153625488,
5.636382102966309
],
[
7.0272698402404785,
3.3526270389556885,
8.37735652923584
],
[
5.752212047576904,
1.8317359685897827,
3.2064731121063232
],
[
4.412078857421875,
7.192995071411133,
8.580052375793457
],
[
5.660834789276123,
7.015541076660156,
4.192327976226807
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 647111766537865172562265547100092799868233774905091184705807405588389818327583889316938948093520726858241427180616837403907527441087440924051762311188526 | 1 | VASP | DFT-PBE | null | [
[
-0.1254868358373642,
-0.5512469410896301,
-0.3481857478618622
],
[
-0.20173406600952148,
0.3136627972126007,
-0.058802101761102676
],
[
-0.05751223862171173,
0.21274611353874207,
0.2732480466365814
],
[
-0.08564276993274689,
0.027677660807967186,
-0.09740851819515228
],
[
0.03213100880384445,
-0.11531873047351837,
0.08571770042181015
],
[
-0.32535746693611145,
0.16616936028003693,
-0.23564210534095764
],
[
-0.08195684850215912,
0.20668905973434448,
-0.09796935319900513
],
[
-0.2081041783094406,
-0.09323570132255554,
0.2991999089717865
],
[
0.27522963285446167,
0.33284828066825867,
0.21934108436107635
],
[
0.12315154075622559,
-0.0866718664765358,
0.017202120274305344
],
[
0.04219711944460869,
0.12051212787628174,
-0.42829176783561707
],
[
-0.2953520119190216,
-0.08362240344285965,
-0.07097005099058151
],
[
0.1674686074256897,
-0.0587257482111454,
-0.04258522018790245
],
[
-0.17947733402252197,
0.33386367559432983,
-0.3397515118122101
],
[
-0.17627151310443878,
0.3915405571460724,
-0.3143569231033325
],
[
0.0221334807574749,
0.06730669736862183,
0.09815967082977295
],
[
-0.006161080207675695,
-0.2835092544555664,
0.10549589991569519
],
[
0.14085990190505981,
-0.04328107833862305,
0.014920120127499104
],
[
-0.1384662687778473,
-0.02890750952064991,
0.39830535650253296
],
[
-0.15042878687381744,
-0.09808948636054993,
0.2749994397163391
],
[
0.07218308746814728,
0.0610320009291172,
0.0982275903224945
],
[
0.05155792832374573,
0.16857045888900757,
0.04485185071825981
],
[
0.3099673092365265,
-0.2604396343231201,
0.10385847836732864
],
[
0.14612224698066711,
-0.026448139920830727,
-0.032269470393657684
],
[
0.15452918410301208,
-0.29243776202201843,
-0.5353023409843445
],
[
0.0951475128531456,
-0.000738559989258647,
0.10911911725997925
],
[
0.25980299711227417,
0.402887225151062,
0.3293707072734833
],
[
0.3657814562320709,
0.04482901841402054,
-0.19556760787963867
],
[
-0.09668325632810593,
0.05022865906357765,
-0.1809600442647934
],
[
0.005647880025207996,
-0.12672536075115204,
0.27834200859069824
],
[
-0.016216030344367027,
-0.6476505398750305,
0.20584146678447723
],
[
-0.1190432608127594,
-0.1035221517086029,
0.02189028076827526
]
]
| null | [
[
-31.874935150146484,
0.6320250034332275,
0.3308509886264801
],
[
0.6320250034332275,
-29.849489212036133,
-1.2221709489822388
],
[
0.3308509886264801,
-1.2221709489822388,
-34.554813385009766
]
]
| true | null | null | -111.406921 | null | 0.333999 | 0.679768 | {"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 | 2024-08-16T14:23:04 | 8209395026795948524258479659935142988648946806835540677930118752539216076057916561953920647114903475943694050840883588685821782291134582714120988976913088 | PO_8209395026795948524258479 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter1_0_mp-134_elastic_B222_dist03_4_1"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 12903813997749133565603022030889311489453030569309339826245362892620260301982931187106977383183470147367539721773127084066236620990426844571540155451881645 | CO_1290381399774913356560302 | 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
]
]
| [
[
0.0656139999628067,
0.07196500152349472,
0.022568000480532646
],
[
0.023339999839663506,
0.0435199998319149,
3.2977449893951416
],
[
0.05620700120925903,
3.2580149173736572,
0.06886599957942963
],
[
0.00571999978274107,
3.2414979934692383,
3.2771010398864746
],
[
3.236048936843872,
0.04974500089883804,
0.06993100047111511
],
[
3.16772198677063,
0.0022929999977350235,
3.3037118911743164
],
[
3.3047420978546143,
3.2861390113830566,
0.09095499664545059
],
[
3.281680107116699,
3.254957914352417,
3.3180038928985596
],
[
1.6204719543457031,
1.7237449884414673,
1.5887839794158936
],
[
1.7288559675216675,
1.6464660167694092,
4.9312238693237305
],
[
1.722051978111267,
4.880600929260254,
1.666525959968567
],
[
1.6756019592285156,
4.8032050132751465,
4.836533069610596
],
[
4.790894985198975,
1.6065200567245483,
1.588528037071228
],
[
4.861609935760498,
1.6717569828033447,
4.84857702255249
],
[
4.8835320472717285,
4.860380172729492,
1.6869640350341797
],
[
4.892228126525879,
4.830512046813965,
4.939527988433838
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4408280619164676498903096031826169195553151855710061487196612075334460507797102752405253402349128929595351634535236773118355086092660190635409539817484410 | 1 | VASP | DFT-PBE | null | [
[
1.8446471691131592,
-0.33761700987815857,
0.03779437020421028
],
[
1.8473892211914062,
0.09369654953479767,
-0.1379789263010025
],
[
1.9937671422958374,
-0.1395297646522522,
0.09237495809793472
],
[
2.2238008975982666,
-0.19469641149044037,
-0.40109381079673767
],
[
-0.42062297463417053,
-0.2667275369167328,
-0.17564906179904938
],
[
-0.04365308955311775,
0.24755291640758514,
-0.0625075101852417
],
[
-0.7651609778404236,
0.05543233081698418,
-0.13902971148490906
],
[
-0.7529256939888,
-0.06778059154748917,
-0.26649150252342224
],
[
0.6528422832489014,
-0.21793140470981598,
0.3567674160003662
],
[
0.11279115080833435,
0.2158968299627304,
-0.1632315069437027
],
[
0.041934188455343246,
-0.1773325651884079,
-0.018504759296774864
],
[
0.37520235776901245,
0.06072207912802696,
0.2811998128890991
],
[
-1.5044173002243042,
0.1382613331079483,
0.6652307510375977
],
[
-1.9163843393325806,
-0.17661966383457184,
0.4833419620990753
],
[
-1.7302223443984985,
0.4010521471500397,
-0.26792842149734497
],
[
-1.9590399265289307,
0.3655661642551422,
-0.28425827622413635
]
]
| null | [
[
15.074389457702637,
-0.42335599660873413,
-0.26246699690818787
],
[
-0.42335599660873413,
21.825193405151367,
-0.1685830056667328
],
[
-0.26246699690818787,
-0.1685830056667328,
21.595155715942383
]
]
| true | null | null | -55.84219 | null | 1.221026 | 2.268055 | {"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 | 2024-08-16T15:23:52 | 8204528409681487286993103965918335561609751872562983586491953043417580462165290075685936262635855800064615531902676651043332156780079710919424722720209601 | PO_8204528409681487286993103 | {"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 | 11418769765897900090118214558410343112672472781270951513737535966922170279302273875074451709819840940961230394824572052246847834141882576249875057041900441 | CO_1141876976589790009011821 | 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
]
]
| [
[
0.19516299664974213,
1.970420002937317,
3.129343032836914
],
[
0.03002599999308586,
1.9714070558547974,
15.492592811584473
],
[
0.1902790069580078,
5.929684162139893,
3.1398301124572754
],
[
0.030215000733733177,
5.944170951843262,
15.486339569091797
],
[
3.9293439388275146,
1.9679850339889526,
3.1026389598846436
],
[
3.9366860389709473,
1.9719849824905396,
15.458148956298828
],
[
3.930290937423706,
5.916968822479248,
3.1070380210876465
],
[
3.9274890422821045,
5.935320854187012,
15.457712173461914
],
[
1.971627950668335,
7.126585006713867,
5.252517223358154
],
[
1.9739259481430054,
7.16557502746582,
17.618623733520508
],
[
1.9716089963912964,
3.9333341121673584,
3.105070114135742
],
[
1.98164701461792,
3.947092056274414,
15.453753471374512
],
[
5.899407863616943,
7.123093128204346,
5.234003067016602
],
[
5.893126964569092,
7.1579179763793945,
17.612886428833008
],
[
5.895712852478027,
3.9340550899505615,
3.0863449573516846
],
[
5.883644104003906,
3.941309928894043,
15.454766273498535
],
[
1.9837490320205688,
1.9686559438705444,
3.019041061401367
],
[
1.9790480136871338,
1.973960041999817,
13.628207206726074
],
[
1.983165979385376,
5.8922529220581055,
3.0005950927734375
],
[
1.9815829992294312,
5.914992809295654,
13.664519309997559
],
[
5.7260518074035645,
1.9704480171203613,
2.9926791191101074
],
[
5.894229888916016,
1.9701720476150513,
13.611445426940918
],
[
5.726746082305908,
5.884043216705322,
2.960300922393799
],
[
5.892588138580322,
5.921360015869141,
13.633665084838867
],
[
0.00944599974900484,
0.0007409999961964786,
4.925193786621094
],
[
0.008887000381946564,
0.00108299998100847,
17.318859100341797
],
[
0.011181999929249287,
3.9416251182556152,
4.933457851409912
],
[
0.004056000150740147,
3.9396779537200928,
17.31563377380371
],
[
3.9424068927764893,
7.174709796905518,
7.06093692779541
],
[
3.943908929824829,
7.168899059295654,
19.454614639282227
],
[
3.9425039291381836,
3.9398880004882812,
4.918406963348389
],
[
3.941533088684082,
3.9435250759124756,
17.304706573486328
],
[
1.9747439622879028,
0.236066997051239,
9.364142417907715
],
[
1.9715570211410522,
0.06476300209760666,
21.664470672607422
],
[
1.973708987236023,
3.9365758895874023,
9.290325164794922
],
[
1.9713859558105469,
3.934904098510742,
21.65815544128418
],
[
5.889975070953369,
0.21766899526119232,
9.373258590698242
],
[
5.897980213165283,
0.054673001170158386,
21.678163528442383
],
[
5.884647846221924,
3.9353818893432617,
9.305320739746094
],
[
5.891862869262695,
3.9321000576019287,
21.67462158203125
],
[
0.03320299834012985,
1.9781019687652588,
9.277920722961426
],
[
0.19587300717830658,
1.9759089946746826,
21.631139755249023
],
[
0.01958400011062622,
5.693174839019775,
9.202393531799316
],
[
0.18986399471759796,
5.680981159210205,
21.562259674072266
],
[
3.9405510425567627,
1.973181962966919,
9.303750038146973
],
[
3.9301888942718506,
1.9728180170059204,
21.65976333618164
],
[
3.940732955932617,
5.674568176269531,
9.21780776977539
],
[
3.9291250705718994,
5.678764820098877,
21.59096908569336
],
[
0.012880000285804272,
0.24132299423217773,
7.507366180419922
],
[
0.03683299943804741,
0.26664999127388,
19.882221221923828
],
[
0.010645000264048576,
3.9445641040802,
7.436575889587402
],
[
0.012446999549865723,
3.9416940212249756,
19.829166412353516
],
[
3.941206932067871,
0.2386689931154251,
7.524034023284912
],
[
3.9403300285339355,
0.24298399686813354,
19.897886276245117
],
[
3.941206932067871,
3.944387912750244,
7.455504894256592
],
[
3.943629026412964,
3.937208890914917,
19.84177589416504
],
[
1.9776779413223267,
1.9675899744033813,
11.133505821228027
],
[
1.9839060306549072,
1.9846340417861938,
21.745010375976562
],
[
1.973633050918579,
5.6674909591674805,
11.051199913024902
],
[
1.981598973274231,
5.914892196655273,
21.741182327270508
],
[
5.8968729972839355,
1.9667880535125732,
11.146381378173828
],
[
5.7263360023498535,
1.9849040508270264,
21.773395538330078
],
[
5.89788818359375,
5.663783073425293,
11.063876152038574
],
[
5.709734916687012,
5.8934831619262695,
21.778690338134766
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10746633336738465212304738350412710186744316674064806925152088761980166638006326020571973713956055268795580400650476805001051096874403586197194831504898823 | 1 | VASP | DFT-PBE | null | [
[
8.243267059326172,
-0.1243564710021019,
2.19570255279541
],
[
3.0345473289489746,
0.06003335118293762,
1.8400694131851196
],
[
8.34494686126709,
1.613512635231018,
3.3016772270202637
],
[
2.2847070693969727,
1.8053563833236694,
2.687826633453369
],
[
-5.878382682800293,
-0.0983852669596672,
0.6685488820075989
],
[
-0.05915902927517891,
-0.010165929794311523,
-0.019531479105353355
],
[
-5.8026604652404785,
0.6263801455497742,
1.4587215185165405
],
[
0.08787074685096741,
0.645203709602356,
0.5631706714630127
],
[
0.09793827682733536,
-7.120055675506592,
0.366293340921402
],
[
0.009199080057442188,
-0.6493709087371826,
-0.47652989625930786
],
[
0.17865119874477386,
-0.380585253238678,
0.31871289014816284
],
[
0.03266381099820137,
-0.08903816342353821,
0.14765530824661255
],
[
-1.5746634006500244,
-7.059646129608154,
-2.228438377380371
],
[
-2.3917770385742188,
-1.8982857465744019,
-2.7571823596954346
],
[
-1.342542052268982,
-0.507256269454956,
-1.8876893520355225
],
[
-3.0883710384368896,
0.030540360137820244,
-2.2207579612731934
],
[
6.280599594116211,
-1.0361204147338867,
-1.8258312940597534
],
[
-0.09742622077465057,
-0.12764471769332886,
0.34089821577072144
],
[
6.061483383178711,
5.672428607940674,
0.7105432748794556
],
[
-0.13137108087539673,
0.39005059003829956,
0.10723233222961426
],
[
-8.925803184509277,
-1.1691360473632812,
-3.0180978775024414
],
[
-1.1356220245361328,
-0.128373384475708,
-1.2532821893692017
],
[
-8.997868537902832,
4.599606037139893,
-0.7753191590309143
],
[
-1.288687825202942,
0.15418215095996857,
-1.6347861289978027
],
[
1.4357366561889648,
-0.17178131639957428,
2.1477174758911133
],
[
1.3364253044128418,
0.02929477021098137,
1.9549213647842407
],
[
1.4344977140426636,
-0.20927785336971283,
2.6637730598449707
],
[
1.3632875680923462,
0.11525759845972061,
1.6850301027297974
],
[
0.10818222910165787,
-0.38883310556411743,
-0.039002981036901474
],
[
0.050966110080480576,
-0.06535494327545166,
-0.3253006935119629
],
[
0.12779536843299866,
-0.17836081981658936,
0.462053120136261
],
[
0.026977509260177612,
0.1030755564570427,
-0.22881631553173065
],
[
0.2030232548713684,
13.297516822814941,
3.5275862216949463
],
[
0.06405682116746902,
-6.971465110778809,
-1.7314393520355225
],
[
0.1722239851951599,
-1.0029494762420654,
-0.6874353289604187
],
[
0.34907639026641846,
0.344605028629303,
-0.14423252642154694
],
[
-3.4259467124938965,
11.32031536102295,
5.71543550491333
],
[
-1.2016148567199707,
-6.575891971588135,
0.07617253810167313
],
[
-4.274218559265137,
-2.237110137939453,
1.7043285369873047
],
[
-2.1054346561431885,
-0.7393729090690613,
2.0819132328033447
],
[
4.192950248718262,
2.1307249069213867,
-1.6686820983886719
],
[
8.317914962768555,
0.5611364841461182,
-1.5879663228988647
],
[
3.4968788623809814,
-11.487039566040039,
-5.827025890350342
],
[
8.341506004333496,
-14.379051208496094,
-6.006290435791016
],
[
-0.1724683940410614,
0.9933981895446777,
0.5750239491462708
],
[
-5.816464424133301,
0.4790247678756714,
-0.13102373480796814
],
[
-0.2006191611289978,
-13.566171646118164,
-3.4981794357299805
],
[
-6.147902488708496,
-15.86230182647705,
-4.704127788543701
],
[
1.546800971031189,
14.83507251739502,
1.9764961004257202
],
[
2.573882818222046,
15.038414001464844,
0.13744795322418213
],
[
1.4259668588638306,
-0.33571892976760864,
-2.113175392150879
],
[
1.3786853551864624,
-0.42253732681274414,
-3.099250316619873
],
[
0.004530230071395636,
14.049454689025879,
3.943125009536743
],
[
-0.48115551471710205,
14.784887313842773,
2.7219924926757812
],
[
-0.053144969046115875,
-0.4780232012271881,
-0.5228806734085083
],
[
0.13255394995212555,
-0.4839966893196106,
-1.0169177055358887
],
[
0.047692589461803436,
0.35404109954833984,
0.3386618494987488
],
[
6.2288665771484375,
1.272803783416748,
1.9183590412139893
],
[
-0.008309760130941868,
-13.741954803466797,
-3.868943929672241
],
[
5.459808826446533,
9.540542602539062,
0.9424281120300293
],
[
-1.4013139009475708,
0.18964935839176178,
1.9031914472579956
],
[
-9.033637046813965,
0.8627915978431702,
3.327890157699585
],
[
-1.575439214706421,
-14.56418514251709,
-1.8215205669403076
],
[
-7.863876819610596,
8.360557556152344,
2.609076976776123
]
]
| null | [
[
485.1989440917969,
8.38945484161377,
-0.9515439867973328
],
[
8.38945484161377,
410.0274658203125,
44.74234390258789
],
[
-0.9515439867973328,
44.74234390258789,
108.55157470703125
]
]
| true | null | null | -88.104958 | null | 6.061932 | 17.675219 | {"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 | 2024-08-16T14:37:49 | 1318916606229404507518385142528585788321036743321085119773626108535146038835491618768988376037401549357415101119310166332361961102804741343920345685453739 | PO_1318916606229404507518385 | {"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 | 13125777610232185331113350827101491820344001562119217137329332108641999547553423045387704328913421151426999203226104388674160127259923098863561557305751881 | CO_1312577761023218533111335 | 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
]
]
| [
[
0.0874909982085228,
0.07761699706315994,
4.729866027832031
],
[
0.12074500322341919,
0.03082199953496456,
14.00309944152832
],
[
1.6986219882965088,
2.4134390354156494,
4.893299102783203
],
[
1.6575180292129517,
2.402614116668701,
14.18530559539795
],
[
1.7422419786453247,
-2.350266933441162,
4.561530113220215
],
[
1.7780070304870605,
-2.3081259727478027,
13.726273536682129
],
[
2.8405508995056152,
0.06792899966239929,
4.6991729736328125
],
[
2.8814189434051514,
0.0386510007083416,
14.005330085754395
],
[
1.5006459951400757,
-0.7422720193862915,
7.018989086151123
],
[
1.5254570245742798,
-0.7246890068054199,
15.925338745117188
],
[
2.666055917739868,
1.6468759775161743,
7.158763885498047
],
[
2.9444119930267334,
1.712298035621643,
16.262971878051758
],
[
2.9268250465393066,
-3.0591330528259277,
6.607720851898193
],
[
3.0218029022216797,
-2.951667070388794,
-0.17791299521923065
],
[
4.320553779602051,
-0.583063006401062,
6.8065361976623535
],
[
4.235827922821045,
-0.8069729804992676,
16.129213333129883
],
[
2.6821699142456055,
-4.115675926208496,
15.433195114135742
],
[
2.6169140338897705,
-4.472860813140869,
7.970911979675293
],
[
3.796268939971924,
-2.230134963989258,
15.196162223815918
],
[
1.4763189554214478,
2.366136074066162,
9.60391616821289
],
[
3.785609006881714,
2.096705913543701,
1.3672800064086914
],
[
1.5049079656600952,
-2.280409097671509,
9.040505409240723
],
[
2.8639349937438965,
0.017897000536322594,
0.4283770024776459
],
[
2.845518112182617,
0.06817600131034851,
9.355592727661133
],
[
1.5990450382232666,
0.8614360094070435,
2.5691049098968506
],
[
1.5269299745559692,
0.8796740174293518,
11.660057067871094
],
[
2.863037109375,
3.2882449626922607,
2.742777109146118
],
[
2.8652429580688477,
3.1031270027160645,
12.035253524780273
],
[
2.6623098850250244,
-1.5206420421600342,
2.2591640949249268
],
[
2.6816511154174805,
-1.5506110191345215,
11.469033241271973
],
[
4.287968158721924,
0.5712710022926331,
2.6201329231262207
],
[
4.313931941986084,
0.673334002494812,
11.872465133666992
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 760016001893627664318510789567323073241109885439061656005008134551569685191230057956792295282948783926395478348146474840774867272106698478448344720858293 | 1 | VASP | DFT-PBE | null | [
[
2.8406646251678467,
-0.27248814702033997,
0.016396140679717064
],
[
2.000936985015869,
0.060976870357990265,
-0.38569700717926025
],
[
2.7337565422058105,
-1.1054083108901978,
2.787275791168213
],
[
3.0139238834381104,
-1.2917511463165283,
1.127646803855896
],
[
2.2990829944610596,
1.6613751649856567,
-2.9726672172546387
],
[
5.770351409912109,
2.7051844596862793,
-6.83853006362915
],
[
-0.9504138231277466,
-0.3239743411540985,
0.5993992686271667
],
[
-0.6173045635223389,
0.769019603729248,
-1.2588657140731812
],
[
1.5225750207901,
-0.05213269963860512,
-0.6991286277770996
],
[
3.417985677719116,
0.506767988204956,
-9.251259803771973
],
[
-2.0724191665649414,
-0.9183553457260132,
2.481491804122925
],
[
3.1319186687469482,
-1.273095726966858,
-2.403414487838745
],
[
-0.9735472798347473,
4.5378737449646,
-6.8674445152282715
],
[
3.8222415447235107,
7.36550235748291,
11.2518949508667
],
[
-1.944843053817749,
2.9824507236480713,
-1.8125712871551514
],
[
-2.6201400756835938,
-2.115324020385742,
-2.429790496826172
],
[
1.8553732633590698,
6.355520725250244,
-2.571293592453003
],
[
-0.2561345398426056,
0.04334722086787224,
0.13396529853343964
],
[
-9.14786148071289,
-3.1930418014526367,
-14.907727241516113
],
[
1.1545970439910889,
-1.6147090196609497,
5.069704532623291
],
[
-7.834100246429443,
-1.3605451583862305,
-0.2353428602218628
],
[
1.0713536739349365,
1.6998482942581177,
-4.587865352630615
],
[
-2.419752359390259,
-1.3049622774124146,
10.137533187866211
],
[
-1.46897554397583,
-0.08392125368118286,
-0.11496251076459885
],
[
5.540493011474609,
-2.7366771697998047,
6.751760005950928
],
[
0.9845293164253235,
-0.5922549366950989,
0.6416297554969788
],
[
-2.3101911544799805,
0.9043102264404297,
6.258722305297852
],
[
-0.808850109577179,
-4.44606876373291,
7.176612377166748
],
[
-2.6957592964172363,
-0.3760083317756653,
-1.3890841007232666
],
[
-2.122354030609131,
1.1955857276916504,
-2.730276346206665
],
[
-1.3918761014938354,
-4.743409633636475,
5.096396446228027
],
[
-1.5253112316131592,
-2.983617067337036,
1.9255108833312988
]
]
| null | [
[
186.71438598632812,
7.919486999511719,
-3.5436110496520996
],
[
7.919486999511719,
185.6483154296875,
-18.72447395324707
],
[
-3.5436110496520996,
-18.72447395324707,
206.16336059570312
]
]
| true | null | null | -55.936752 | null | 5.532644 | 17.779742 | {"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 | 2024-08-16T14:38:25 | 8015231123430273476409453047037073381905882517154855904297243133961368980138865660640026425177114751862849827068607136389053316296025839670973661508249502 | PO_8015231123430273476409453 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T240_1_mp-1183144_elastic_7"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 10858471358394626324428922091169983335449042422156222499755113752722640235396751168267301575522406343828389081184769094181591697009348659721785574896547071 | CO_1085847135839462632442892 | 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
],
[
1.7583930492401123,
0,
5.861310005187988
]
]
| [
[
0.0571959987282753,
0.1517309993505478,
0.12080900371074677
],
[
5.96475076675415,
0.10487599670886993,
3.2425050735473633
],
[
0.08228600025177002,
3.236304998397827,
0.07916799932718277
],
[
5.952760219573975,
3.2864809036254883,
3.284872055053711
],
[
3.2872350215911865,
0.09908100217580795,
0.2019069939851761
],
[
3.320636034011841,
0.06797199696302414,
3.2489850521087646
],
[
3.2506461143493652,
3.250178098678589,
0.12126900255680084
],
[
3.304845094680786,
3.276745080947876,
3.302309989929199
],
[
1.6952869892120361,
1.7086390256881714,
1.6576370000839233
],
[
1.647976040840149,
1.6831170320510864,
4.785829067230225
],
[
1.6680430173873901,
4.880774021148682,
1.6308339834213257
],
[
1.6726000308990479,
4.787996768951416,
4.730343818664551
],
[
4.898149013519287,
1.6376620531082153,
1.6192740201950073
],
[
4.9146270751953125,
1.6264359951019287,
4.805834770202637
],
[
4.8996992111206055,
4.880650997161865,
1.6178879737854004
],
[
4.797308921813965,
4.788700103759766,
4.802000999450684
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9652201313352210398892106485273825939106511525851377786624839739887117882476479070767311621879563226589172678899852257479134861634414399530676693663002227 | 1 | VASP | DFT-PBE | null | [
[
5.147070407867432,
6.095697402954102,
12.483541488647461
],
[
2.8967244625091553,
2.4531915187835693,
0.19471295177936554
],
[
3.1257126331329346,
0.9423927068710327,
9.351458549499512
],
[
1.6327987909317017,
-0.6853906512260437,
-0.8816402554512024
],
[
2.5980873107910156,
6.51600980758667,
16.144441604614258
],
[
-0.8622779846191406,
2.075383186340332,
-0.5372511148452759
],
[
1.1163172721862793,
-1.0723854303359985,
9.857894897460938
],
[
-0.6123127937316895,
-0.9384496212005615,
-0.591978907585144
],
[
0.5583738088607788,
0.5174814462661743,
0.344878613948822
],
[
-0.9489151239395142,
-0.3185129463672638,
-11.096783638000488
],
[
0.30010300874710083,
-2.0860636234283447,
0.6092854738235474
],
[
-1.8141182661056519,
-5.531951904296875,
-15.601767539978027
],
[
-2.2059640884399414,
1.4409335851669312,
1.1057358980178833
],
[
-2.734325647354126,
0.39794614911079407,
-8.047731399536133
],
[
-3.2547333240509033,
-4.279417514801025,
1.2962654829025269
],
[
-4.942556381225586,
-5.526731967926025,
-14.631046295166016
]
]
| null | [
[
38.39281463623047,
3.562390089035034,
7.405938148498535
],
[
3.562390089035034,
124.099853515625,
9.290323257446289
],
[
7.405938148498535,
9.290323257446289,
108.61565399169922
]
]
| true | null | null | -28.2043 | null | 7.861368 | 17.602597 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:06:20 | 5226571517384389947254786082935305236813371780878966669678800724584116046397413456170484890926611239679136756561940504723926418812062704683953631761849179 | PO_5226571517384389947254786 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T240_2_mp-998860_elastic_0"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 1726382891043808849846363477395007997006939444239796153857722189480903992905964459470760702137128037573881006019405908430564295684656877605625720025364114 | CO_1726382891043808849846363 | 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
]
]
| [
[
7.682900905609131,
8.057705879211426,
7.6214919090271
],
[
2.1427969932556152,
2.3194758892059326,
0.099542997777462
],
[
7.934276103973389,
2.3241500854492188,
2.2370200157165527
],
[
2.4598069190979004,
7.886555194854736,
2.42692494392395
],
[
4.083714962005615,
0.07575500011444092,
0.2733379900455475
],
[
6.060990810394287,
2.2190868854522705,
0.05418400093913078
],
[
4.074121952056885,
2.049515962600708,
2.1782100200653076
],
[
6.294120788574219,
0.1262730062007904,
2.106321096420288
],
[
0.10903099924325943,
4.137022018432617,
8.044168472290039
],
[
1.9533439874649048,
6.236539840698242,
0.09642700105905533
],
[
8.069692611694336,
6.070199966430664,
2.009779930114746
],
[
2.0704240798950195,
4.160934925079346,
2.0478100776672363
],
[
4.186429977416992,
4.345367908477783,
7.914473056793213
],
[
6.31366491317749,
5.980312824249268,
7.973940849304199
],
[
4.368563175201416,
6.1355509757995605,
2.1375679969787598
],
[
6.018463134765625,
4.151219844818115,
2.197007894515991
],
[
0.061076998710632324,
0.10471799969673157,
4.07470703125
],
[
2.120589017868042,
2.1911609172821045,
4.036271095275879
],
[
0.06475500017404556,
2.1368699073791504,
6.199412822723389
],
[
2.0597379207611084,
8.013249397277832,
6.152106761932373
],
[
4.2009100914001465,
0.08129999786615372,
4.13924503326416
],
[
6.137002944946289,
2.450514078140259,
4.045472145080566
],
[
4.184613227844238,
2.4116950035095215,
6.042119026184082
],
[
5.845708847045898,
0.011374999769032001,
6.0381388664245605
],
[
7.977146148681641,
4.1490559577941895,
4.184051990509033
],
[
2.3376529216766357,
5.875258922576904,
4.165923118591309
],
[
8.001276969909668,
5.825321197509766,
5.998709201812744
],
[
2.3183350563049316,
4.01385498046875,
6.150999069213867
],
[
4.090208053588867,
4.042076110839844,
4.166121006011963
],
[
6.051496982574463,
6.126276969909668,
3.991795063018799
],
[
3.9770689010620117,
6.00617790222168,
5.920352935791016
],
[
6.026140213012695,
4.139742851257324,
6.016907215118408
],
[
0.7800700068473816,
0.21554900705814362,
1.296875
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6396741990319533072378885249724262822745626953229214050535977628459259919676109896107177313012835616506290655598567146639393140400172626331026418184206478 | 1 | VASP | DFT-PBE | null | [
[
-1.1438065767288208,
-0.1869666874408722,
-3.0449726581573486
],
[
0.17867280542850494,
-0.8606060147285461,
0.05307485908269882
],
[
0.727806806564331,
0.524674654006958,
-0.5062957406044006
],
[
3.5189483165740967,
-0.8526384830474854,
2.5992138385772705
],
[
0.11244700103998184,
0.060389138758182526,
-0.8203460574150085
],
[
-0.11748041212558746,
-0.1182786375284195,
0.10989554971456528
],
[
0.2366350144147873,
0.3196212947368622,
-0.44499465823173523
],
[
-0.6766290664672852,
0.16398951411247253,
-0.2666947543621063
],
[
0.08331949263811111,
-0.4713042974472046,
0.4702147841453552
],
[
0.45978718996047974,
-0.4227289855480194,
-0.2740768492221832
],
[
-0.1054411232471466,
-1.0474286079406738,
0.7388124465942383
],
[
0.22226941585540771,
0.13323329389095306,
0.07711055874824524
],
[
-0.13028362393379211,
-0.18738292157649994,
1.712126612663269
],
[
-1.4097234010696411,
0.0847565233707428,
0.6805086731910706
],
[
-0.8399937748908997,
-0.11823953688144684,
-1.0039119720458984
],
[
0.0068839797750115395,
0.14422887563705444,
-1.4376527070999146
],
[
0.21883326768875122,
-0.10768614709377289,
0.46033817529678345
],
[
-0.6412193179130554,
-0.5038149356842041,
0.41890183091163635
],
[
0.13849595189094543,
0.029599729925394058,
-0.6176186203956604
],
[
0.00282144988887012,
0.6023591160774231,
-0.2035803645849228
],
[
0.11221971362829208,
0.536377489566803,
0.36783695220947266
],
[
-0.5599963068962097,
-2.462475061416626,
0.821921169757843
],
[
0.12266098707914352,
-2.8257875442504883,
0.7037637829780579
],
[
-0.2963881194591522,
0.3739267587661743,
-0.18113397061824799
],
[
1.5609444379806519,
0.054524991661310196,
-0.6873213052749634
],
[
-2.072575569152832,
0.6465668678283691,
-0.9138931035995483
],
[
1.2001254558563232,
1.5331071615219116,
-0.009661179967224598
],
[
-2.3185863494873047,
0.5114282965660095,
-0.11667429655790329
],
[
0.1497471034526825,
0.3584994375705719,
-1.4814493656158447
],
[
0.7198677062988281,
0.35414573550224304,
0.900121808052063
],
[
1.2658648490905762,
1.2018823623657227,
1.4105194807052612
],
[
0.6281272768974304,
0.253816694021225,
0.446262001991272
],
[
-1.3543287515640259,
2.2782015800476074,
0.03964373841881752
]
]
| null | [
[
33.85654830932617,
-2.132340908050537,
16.274967193603516
],
[
-2.132340908050537,
24.723369598388672,
-0.470876008272171
],
[
16.274967193603516,
-0.470876008272171,
32.65726089477539
]
]
| true | null | null | -115.733627 | null | 1.4315 | 4.457118 | {"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 | 2024-08-16T14:20:10 | 13102447856617647927359898353297981323984124812712776119685810687961776487874983499986699005483495055370314535250334739103028239265255277583192029030345126 | PO_1310244785661764792735989 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T960_0_mp-134_interstitials_FCC2_interTd_17"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 4683389687270261303767151615712454381368478897289329652645266655009195188037993105412736472552063250761353071700372171522736554261029479082570801427565119 | CO_4683389687270261303767151 | 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
]
]
| [
[
3.7444350719451904,
-4.900866985321045,
4.653687000274658
],
[
0.07850900292396545,
0.09262699633836746,
14.020464897155762
],
[
5.147455215454102,
-2.4449028968811035,
4.732794761657715
],
[
5.14497184753418,
-2.413306951522827,
14.02763843536377
],
[
5.208660125732422,
2.5734000205993652,
4.708146095275879
],
[
5.209983825683594,
2.522244930267334,
14.003436088562012
],
[
2.894150972366333,
0.031175000593066216,
4.684516906738281
],
[
2.872154951095581,
0.03050200082361698,
13.95173168182373
],
[
1.493332028388977,
-0.803737998008728,
6.9859747886657715
],
[
1.4413889646530151,
-0.744388997554779,
16.304765701293945
],
[
2.8668410778045654,
1.7284300327301025,
7.014811992645264
],
[
2.9346981048583984,
1.6580810546875,
16.277957916259766
],
[
2.931689977645874,
-3.28342604637146,
7.0623250007629395
],
[
2.930108070373535,
-3.284482002258301,
16.33780288696289
],
[
4.34119987487793,
-0.8026869893074036,
6.979251861572266
],
[
4.369554042816162,
-0.8093249797821045,
16.34070587158203
],
[
3.7177441120147705,
-4.9014458656311035,
0.050390999764204025
],
[
0.0970269963145256,
0.012659000232815742,
9.362614631652832
],
[
5.2119140625,
-2.473362922668457,
0.05934400111436844
],
[
5.153719902038574,
-2.4614830017089844,
9.315573692321777
],
[
5.209140777587891,
2.521162986755371,
0.07775799930095673
],
[
5.176673889160156,
2.5516629219055176,
9.351829528808594
],
[
2.9112319946289062,
0.014568000100553036,
0.00916299968957901
],
[
2.9250950813293457,
0.07485699653625488,
9.37471866607666
],
[
1.4394060373306274,
0.9038829803466797,
2.404850959777832
],
[
1.483741044998169,
0.8669670224189758,
11.658570289611816
],
[
2.93135404586792,
3.3824729919433594,
2.3821489810943604
],
[
2.8988499641418457,
3.3962249755859375,
11.66256046295166
],
[
2.932245969772339,
-1.6193809509277344,
2.345258951187134
],
[
2.9349679946899414,
-1.563284993171692,
11.668021202087402
],
[
4.380035877227783,
0.8273500204086304,
2.3755240440368652
],
[
4.300732135772705,
0.8777409791946411,
11.698638916015625
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3589815224550567166662283468416422524884283478531326967508145193434032048355102250145050391645197946337711267928233716889895376359279596867679194151529080 | 1 | VASP | DFT-PBE | null | [
[
-0.570747971534729,
0.0021942800376564264,
0.13973672688007355
],
[
-0.6637364625930786,
-0.13646604120731354,
-0.12423492968082428
],
[
-0.14044789969921112,
0.46309521794319153,
0.020205900073051453
],
[
-0.07979243248701096,
0.47455358505249023,
0.02153456024825573
],
[
-0.19656023383140564,
-0.6661862730979919,
-0.25931307673454285
],
[
-0.21956831216812134,
-0.45319047570228577,
-0.16336147487163544
],
[
0.5605072379112244,
0.14312641322612762,
-0.037235040217638016
],
[
0.613612174987793,
0.04108579829335213,
0.22334100306034088
],
[
-0.4803180396556854,
-0.22084961831569672,
0.18748530745506287
],
[
-0.3738972246646881,
-0.45350581407546997,
0.10504580289125443
],
[
0.3708522915840149,
0.32171502709388733,
0.02201092056930065
],
[
0.3437977135181427,
0.5118824243545532,
0.05478547886013985
],
[
0.0342286191880703,
-0.42869722843170166,
-0.04538244009017944
],
[
-0.012099930085241795,
-0.32168495655059814,
-0.007715090177953243
],
[
0.4202020466327667,
-0.024713249877095222,
0.12480410188436508
],
[
0.3764474093914032,
-0.11049582809209824,
-0.07641970366239548
],
[
-0.42459380626678467,
-0.051945291459560394,
0.05387796089053154
],
[
-0.595625638961792,
0.04475888982415199,
-0.08712907135486603
],
[
-0.11614859104156494,
0.4778977930545807,
-0.19137917459011078
],
[
-0.19869937002658844,
0.5268604755401611,
-0.06770455837249756
],
[
-0.2601379156112671,
-0.4442782700061798,
0.060583580285310745
],
[
-0.13107268512248993,
-0.5327382683753967,
0.18914593756198883
],
[
0.4261181056499481,
0.0902324914932251,
0.17352062463760376
],
[
0.571695864200592,
-0.04629027843475342,
-0.26028361916542053
],
[
-0.2705080509185791,
0.24827009439468384,
-0.1892581433057785
],
[
-0.5451674461364746,
0.4455355107784271,
0.07108352333307266
],
[
0.03340476006269455,
0.2647287845611572,
0.011878889985382557
],
[
0.00527434004470706,
0.3215174674987793,
0.04681815952062607
],
[
0.26649218797683716,
-0.39016979932785034,
0.07555192708969116
],
[
0.287381112575531,
-0.6412585973739624,
-0.03235318139195442
],
[
0.3622819483280182,
0.23682892322540283,
-0.01480881031602621
],
[
0.6068501472473145,
0.30822330713272095,
-0.024809930473566055
]
]
| null | [
[
-25.797151565551758,
1.1315720081329346,
0.06535899639129639
],
[
1.1315720081329346,
-29.062501907348633,
0.10703899711370468
],
[
0.06535899639129639,
0.10703899711370468,
-24.5611629486084
]
]
| true | null | null | -111.016747 | null | 0.529531 | 0.741406 | {"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 | 2024-08-16T14:36:59 | 7539069779554387633340848061341046892432928039260215609533780213184965366221539881344044724229588851887761629414001355625758459349992853853854410499424461 | PO_7539069779554387633340848 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T960_1_mp-1183144_elastic_4",
"Al_iter_all_Al_iter0_T960_1_mp-1183144_elastic_13"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 2568581412874234495345012670000797202945882604778307968576037339219576705197468580931160745965509628715365473063661364947754691831894255878591368928918363 | CO_2568581412874234495345012 | 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
]
]
| [
[
0.1777459979057312,
0.03462199866771698,
4.707067012786865
],
[
0.22350600361824036,
0.05886799842119217,
13.868622779846191
],
[
1.4924730062484741,
2.392230987548828,
4.710158824920654
],
[
1.5060820579528809,
2.4023029804229736,
13.8518705368042
],
[
1.5034730434417725,
-2.318416118621826,
4.718851089477539
],
[
1.500985026359558,
-2.2675020694732666,
13.904129028320312
],
[
2.7720398902893066,
0.04590500146150589,
4.722970008850098
],
[
2.785568952560425,
0.0650390014052391,
13.927642822265625
],
[
1.5872000455856323,
-0.7825080156326294,
6.99136209487915
],
[
1.5510339736938477,
-0.8102160096168518,
15.752695083618164
],
[
2.8680660724639893,
1.5724400281906128,
7.055349826812744
],
[
2.7811450958251953,
1.6221940517425537,
15.7239990234375
],
[
2.9135138988494873,
-3.1027019023895264,
7.0015177726745605
],
[
2.989119052886963,
-3.088507890701294,
15.671835899353027
],
[
4.216170787811279,
-0.7631869912147522,
7.031949043273926
],
[
4.168039798736572,
-0.6807540059089661,
15.658798217773438
],
[
0.22158700227737427,
-0.024941999465227127,
0.683667004108429
],
[
0.18741899728775024,
0.03275199979543686,
9.339349746704102
],
[
1.4666980504989624,
2.3776040077209473,
0.6704300045967102
],
[
1.4853860139846802,
2.3957479000091553,
9.3340482711792
],
[
1.6250790357589722,
-2.3561339378356934,
0.6374520063400269
],
[
1.4996880292892456,
-2.300887107849121,
9.327924728393555
],
[
2.8660900592803955,
0.059502001851797104,
0.6303349733352661
],
[
2.791048049926758,
0.0700870007276535,
9.294425964355469
],
[
1.6004910469055176,
0.8670809864997864,
2.4508049488067627
],
[
1.6401989459991455,
0.8999419808387756,
11.644865036010742
],
[
2.8980720043182373,
3.1853981018066406,
2.516134023666382
],
[
2.9257559776306152,
3.2232511043548584,
11.694099426269531
],
[
2.8561298847198486,
-1.461290955543518,
2.5061941146850586
],
[
2.9047598838806152,
-1.4666930437088013,
11.654608726501465
],
[
4.193436145782471,
0.8554400205612183,
2.5103230476379395
],
[
4.2453107833862305,
0.873420000076294,
11.698472023010254
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3755788538357302252371904144100652753758391387272180695060229505943718863245033974362158880648228195169322270080104578379765889674090002529524575281415208 | 1 | VASP | DFT-PBE | null | [
[
0.8249145746231079,
0.06954219937324524,
0.4758039116859436
],
[
0.7409260869026184,
-0.2946932315826416,
-3.7957324981689453
],
[
0.15157246589660645,
-1.109244465827942,
0.3955056667327881
],
[
0.12196411192417145,
-0.8921046257019043,
-3.675278425216675
],
[
-0.06118686869740486,
1.1523545980453491,
0.5116174221038818
],
[
0.5268018841743469,
0.4893815815448761,
-3.237987518310547
],
[
-0.36300942301750183,
0.04404710978269577,
0.3399956524372101
],
[
-0.3729657530784607,
0.14941191673278809,
-3.702263116836548
],
[
0.5388290882110596,
0.035444408655166626,
0.16283075511455536
],
[
0.37272411584854126,
0.3020952641963959,
-0.02637924998998642
],
[
0.13011498749256134,
-0.9585195183753967,
-0.2522595226764679
],
[
0.6738056540489197,
-0.7507952451705933,
0.5389605760574341
],
[
-0.2857193648815155,
1.051316499710083,
0.13686968386173248
],
[
-1.2011088132858276,
1.1330026388168335,
1.1629880666732788
],
[
-0.8993942141532898,
0.2674286365509033,
-0.09776347130537033
],
[
-0.5658347606658936,
0.27424705028533936,
1.614266037940979
],
[
0.8795390129089355,
0.45389434695243835,
-1.3580222129821777
],
[
0.7690995931625366,
0.1318172961473465,
0.10516203194856644
],
[
1.3159806728363037,
-0.5488728880882263,
-0.7660364508628845
],
[
0.10262426733970642,
-1.0055066347122192,
0.1012081578373909
],
[
-0.9259473085403442,
1.4247437715530396,
-0.4133368134498596
],
[
0.13934102654457092,
1.1203324794769287,
0.18708613514900208
],
[
-0.5401756167411804,
-0.023887289687991142,
-0.030270829796791077
],
[
-0.47304701805114746,
-0.26032719016075134,
0.24963341653347015
],
[
0.1480402648448944,
-0.12647774815559387,
3.682258129119873
],
[
0.3923923671245575,
-0.25835761427879333,
-0.44905349612236023
],
[
0.057391759008169174,
-1.8856526613235474,
3.1418297290802
],
[
0.009965529665350914,
-1.1725083589553833,
-0.787294864654541
],
[
-0.3371143937110901,
0.9095643758773804,
3.4382925033569336
],
[
-0.17623572051525116,
1.1291418075561523,
-0.5049566626548767
],
[
-0.7560540437698364,
-0.6563364863395691,
3.581778049468994
],
[
-0.938224196434021,
-0.1945103406906128,
-0.7293886542320251
]
]
| null | [
[
111.86300659179688,
0.8761810064315796,
-0.931676983833313
],
[
0.8761810064315796,
118.23473358154297,
-0.5751349925994873
],
[
-0.931676983833313,
-0.5751349925994873,
129.77394104003906
]
]
| true | null | null | -98.855499 | null | 1.746245 | 3.878582 | {"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 | 2024-08-16T14:29:28 | 6810356284826792531370969961445850934591806678434938345078399060691903257351441182903371209147054984469160985440915058728427847695896332653402879039143706 | PO_6810356284826792531370969 | {"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 | 3686584721589952293404297181047656919333692049336129707166552927741314363620734791125701036676252224647028436407593817184623120805684272482488971709843292 | CO_3686584721589952293404297 | 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
]
]
| [
[
1.9987250566482544,
0.09457200020551682,
3.039868116378784
],
[
2.2106809616088867,
1.8257149457931519,
1.320580005645752
],
[
3.702523946762085,
0.24919800460338593,
5.002039909362793
],
[
1.9446959495544434,
0.06308099627494812,
9.439270973205566
],
[
0.07265599817037582,
1.843925952911377,
9.281683921813965
],
[
0.177374005317688,
0.16644999384880066,
7.4550042152404785
],
[
2.0781900882720947,
2.012453079223633,
11.214503288269043
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5649916750650199605864117319598438048112688622687734267685842574856089279310825790340971855294615656031918514461020936219966058380808397705222389431006676 | 1 | VASP | DFT-PBE | null | [
[
-0.3807617127895355,
-0.8496899604797363,
0.7621073722839355
],
[
0.03509775176644325,
0.8604683876037598,
-0.08827997744083405
],
[
0.29414573311805725,
-0.05386338010430336,
-0.6949344277381897
],
[
0.6809418201446533,
-0.6413756012916565,
-0.3547097444534302
],
[
-0.321277379989624,
1.4293700456619263,
0.6121747493743896
],
[
-0.17975902557373047,
-0.8205840587615967,
0.2679954469203949
],
[
-0.12839019298553467,
0.0756772831082344,
-0.5043763518333435
]
]
| null | [
[
-4.718745231628418,
-0.33313998579978943,
1.065263032913208
],
[
-0.33313998579978943,
-0.9683489799499512,
-0.095100998878479
],
[
1.065263032913208,
-0.095100998878479,
2.230458974838257
]
]
| true | null | null | -22.036335 | null | 0.974483 | 1.58779 | {"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 | 2024-08-16T15:42:21 | 12970887216277169438102192845023926966624076983070378712574070363817795991435762714036368507068331930354253289072891823319625040701701047504062277751755148 | PO_1297088721627716943810219 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter0_T960_8_mp-1239196_vacancies_5"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 8281717386099724823307068784121888789014838066003238239992579607582412981096325215869458599789253075985444625351145525526735272242132108165640067411300362 | CO_8281717386099724823307068 | 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
]
]
| [
[
0.16282999515533447,
0.16270500421524048,
10.500563621520996
],
[
0.18088200688362122,
0.17584900557994843,
4.1147871017456055
],
[
0.05891599878668785,
4.076807975769043,
0.008696000091731548
],
[
0.10024099797010422,
4.095754146575928,
4.060147762298584
],
[
4.061476230621338,
0.09504400193691254,
10.493158340454102
],
[
4.077560901641846,
0.16558000445365906,
4.108798980712891
],
[
4.129847049713135,
4.09060001373291,
0.061723001301288605
],
[
4.064589023590088,
4.059792995452881,
4.069283962249756
],
[
0.11319100111722946,
2.064893960952759,
2.028862953186035
],
[
0.08243399858474731,
2.0592639446258545,
6.162292957305908
],
[
0.2029159963130951,
5.921504020690918,
2.0523319244384766
],
[
0.2078540027141571,
5.9395270347595215,
6.143037796020508
],
[
4.059083938598633,
2.0651400089263916,
2.0430119037628174
],
[
4.086459159851074,
2.0255260467529297,
6.143179893493652
],
[
4.081177234649658,
6.027101993560791,
2.092703104019165
],
[
4.095958232879639,
6.072261810302734,
6.171067237854004
],
[
2.0949010848999023,
0.14390499889850616,
2.030661106109619
],
[
2.0670249462127686,
0.10114700347185135,
6.118958950042725
],
[
2.0277891159057617,
4.050140857696533,
2.1031649112701416
],
[
2.1207470893859863,
4.030816078186035,
6.157812118530273
],
[
5.9774909019470215,
0.17500600218772888,
2.0474770069122314
],
[
5.967565059661865,
0.17199400067329407,
6.150228977203369
],
[
6.010433197021484,
4.099078178405762,
2.0963029861450195
],
[
6.045938014984131,
4.115962982177734,
6.115243911743164
],
[
2.0611889362335205,
2.094352960586548,
0.03393400087952614
],
[
2.038127899169922,
2.103255033493042,
4.092772960662842
],
[
2.095186948776245,
6.024625778198242,
10.497356414794922
],
[
2.0770180225372314,
6.012375831604004,
4.105311870574951
],
[
6.03832483291626,
2.0656380653381348,
0.010875999927520752
],
[
6.017428874969482,
2.1110808849334717,
4.068087100982666
],
[
5.934278964996338,
5.928700923919678,
0.05730300024151802
],
[
5.9290690422058105,
5.952587127685547,
4.049931049346924
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8055219725643153148016058580647907108154627300639389191611204317661241584458023273290747346113121265061174086821032217397743632258916372083461891395738910 | 1 | VASP | DFT-PBE | null | [
[
2.562959909439087,
2.1324050426483154,
-1.169365406036377
],
[
2.3982388973236084,
2.5769524574279785,
-0.04055878147482872
],
[
2.4544405937194824,
-0.5927143096923828,
-1.0609307289123535
],
[
2.9890453815460205,
-0.6460298299789429,
0.5722924470901489
],
[
-0.2537330985069275,
2.2446815967559814,
-0.958214282989502
],
[
-0.6869528293609619,
2.4185285568237305,
0.06042720004916191
],
[
-0.7388381958007812,
-0.5869870185852051,
-0.31385210156440735
],
[
-0.5062997341156006,
-0.40942326188087463,
0.39105692505836487
],
[
2.5967564582824707,
0.673043966293335,
0.04831454157829285
],
[
2.0992629528045654,
0.7290412783622742,
0.9522467255592346
],
[
2.7519185543060303,
-1.8473279476165771,
-0.12458965182304382
],
[
2.3448948860168457,
-2.1593594551086426,
0.9270658493041992
],
[
-0.3110124170780182,
0.4511515498161316,
-0.1717769354581833
],
[
-0.3293694257736206,
0.5628824234008789,
0.2729177474975586
],
[
-0.8158410787582397,
-2.436500072479248,
-0.2596430778503418
],
[
-0.776192843914032,
-2.3487987518310547,
0.9571828246116638
],
[
0.2176462858915329,
2.280336380004883,
0.08892644941806793
],
[
0.4548570513725281,
2.3364322185516357,
1.162854790687561
],
[
0.7199347019195557,
-0.3393053114414215,
-0.46394285559654236
],
[
0.24311049282550812,
-0.22187316417694092,
0.1952654868364334
],
[
-2.521143674850464,
2.5602333545684814,
-0.0542142316699028
],
[
-1.993781566619873,
2.1713671684265137,
0.956627607345581
],
[
-2.7092158794403076,
-1.0055522918701172,
-0.49021419882774353
],
[
-2.384373426437378,
-0.8745372891426086,
1.0859476327896118
],
[
0.3158775568008423,
0.33766409754753113,
-0.34772104024887085
],
[
0.44531115889549255,
0.21503478288650513,
0.2252446562051773
],
[
0.12745513021945953,
-2.243375062942505,
-0.9393596053123474
],
[
0.7101633548736572,
-2.45938777923584,
-0.11539486050605774
],
[
-2.332221508026123,
0.31257885694503784,
-1.17623770236969
],
[
-2.402728319168091,
0.17580099403858185,
0.2943030297756195
],
[
-2.2843363285064697,
-1.834079623222351,
-1.0629165172576904
],
[
-2.3857691287994385,
-2.1728451251983643,
0.5582886338233948
]
]
| null | [
[
78.32039642333984,
1.4102120399475098,
-0.11317700147628784
],
[
1.4102120399475098,
80.09746551513672,
0.37079399824142456
],
[
-0.11317700147628784,
0.37079399824142456,
34.3716926574707
]
]
| true | null | null | -101.952179 | null | 2.315007 | 3.593591 | {"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 | 2024-08-16T14:12:42 | 2710187616849241713566127220896535392593742587310833360257586698266050886335188181088752586385826201632182193998706376755178380212685521173831380194817927 | PO_2710187616849241713566127 | {"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 | 13367454704896310854688928075249666148097309443894706604898590600350160997333395341402447362166765993435208378005348280468529695079902763301568500653912917 | CO_1336745470489631085468892 | 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
]
]
| [
[
0.16944099962711334,
0.06730099767446518,
0.09547699987888336
],
[
2.028592109680176,
2.050312042236328,
7.47109317779541
],
[
7.556796073913574,
2.0661489963531494,
2.0814919471740723
],
[
2.0627119541168213,
7.511466979980469,
2.068636894226074
],
[
3.9650909900665283,
0.10030700266361237,
0.1371069997549057
],
[
6.135255813598633,
2.0759050846099854,
7.864902973175049
],
[
4.745553016662598,
2.0652201175689697,
2.050297975540161
],
[
6.072648048400879,
7.882705211639404,
2.088080883026123
],
[
0.1400260031223297,
4.056305885314941,
0.10735300183296204
],
[
2.037360906600952,
6.069235801696777,
7.895048141479492
],
[
7.8226637840271,
6.116763114929199,
2.038723945617676
],
[
2.0811100006103516,
4.724301815032959,
2.0676980018615723
],
[
3.968888998031616,
3.952583074569702,
0.09742700308561325
],
[
6.085637092590332,
6.064279079437256,
8.052846908569336
],
[
4.389969825744629,
6.078853130340576,
2.067279100418091
],
[
6.114480972290039,
4.333736896514893,
2.1025590896606445
],
[
0.10115499794483185,
0.03938300162553787,
4.027163028717041
],
[
2.0807549953460693,
2.092052936553955,
4.683619976043701
],
[
7.8378119468688965,
2.0707290172576904,
6.129496097564697
],
[
2.092942953109741,
7.83768892288208,
6.101301193237305
],
[
4.013943195343018,
0.09616400301456451,
4.036904811859131
],
[
6.163102149963379,
2.0899829864501953,
4.353815078735352
],
[
4.3918561935424805,
2.065031051635742,
6.059500217437744
],
[
6.093916893005371,
7.9778151512146,
6.1496500968933105
],
[
0.102401003241539,
4.024396896362305,
4.032034873962402
],
[
2.0881330966949463,
6.085447788238525,
4.333352088928223
],
[
8.013437271118164,
6.112332820892334,
6.124530792236328
],
[
2.0909268856048584,
4.365789890289307,
6.106313228607178
],
[
4.02222204208374,
4.043645858764648,
3.9909839630126953
],
[
6.096280097961426,
6.113951206207275,
4.177140235900879
],
[
4.183269023895264,
6.097019195556641,
6.122499942779541
],
[
6.069973945617676,
4.221481800079346,
6.0444722175598145
],
[
2.1297221183776855,
2.0953149795532227,
2.0394999980926514
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9347008573823487044468300790217142286008368173736978681368990366704063603677298222861925554708445174638110235297267743965329681759028862334919135130724190 | 1 | VASP | DFT-PBE | null | [
[
-0.32759377360343933,
0.11579477041959763,
0.0324832908809185
],
[
0.21150237321853638,
0.016576360911130905,
0.34773755073547363
],
[
0.44689464569091797,
-0.10341191291809082,
-0.11411628872156143
],
[
0.02051641047000885,
0.37976691126823425,
0.11619921028614044
],
[
0.2034037560224533,
0.06562747061252594,
-0.10721661150455475
],
[
-0.29343393445014954,
0.0046546198427677155,
1.5931180715560913
],
[
-0.4213625192642212,
0.011992000043392181,
0.1420721858739853
],
[
0.2019466608762741,
1.5144375562667847,
-0.11173746734857559
],
[
-0.21284982562065125,
-0.14870141446590424,
-0.030792640522122383
],
[
0.13484226167201996,
0.2510436177253723,
1.246962070465088
],
[
1.694588303565979,
0.029452290385961533,
0.0803632065653801
],
[
-0.14936640858650208,
-0.4542100429534912,
0.08705267310142517
],
[
0.1997201293706894,
0.12078186869621277,
0.062499839812517166
],
[
-0.0005745699745602906,
0.004086470231413841,
0.11259207129478455
],
[
-1.8647645711898804,
0.12175670266151428,
-0.06170009821653366
],
[
0.1210821270942688,
-1.6940152645111084,
-0.08735714107751846
],
[
-0.01791374944150448,
0.18548321723937988,
0.1325819194316864
],
[
-0.15672412514686584,
-0.1734401434659958,
-0.3254227936267853
],
[
1.818867564201355,
-0.04656308889389038,
-0.17044566571712494
],
[
-0.06801626831293106,
1.444631576538086,
0.0032458899077028036
],
[
0.11277274042367935,
0.03127221018075943,
-0.026586370542645454
],
[
-0.15625573694705963,
-0.2147313952445984,
-1.778201937675476
],
[
-1.6766910552978516,
-0.08332663774490356,
0.2790943384170532
],
[
0.01440487988293171,
0.582535445690155,
-0.06635025888681412
],
[
0.08392991870641708,
0.1461595743894577,
0.03791256994009018
],
[
-0.09086286276578903,
0.12004081904888153,
-1.401994228363037
],
[
0.38101398944854736,
-0.10848555713891983,
-0.09768518060445786
],
[
-0.09472674876451492,
-1.6164271831512451,
-0.06327065825462341
],
[
0.04695587977766991,
-0.10689426958560944,
0.10565713793039322
],
[
0.053373999893665314,
0.09496311098337173,
-0.18276159465312958
],
[
-0.34101372957229614,
0.03897988051176071,
0.02444962039589882
],
[
0.15611664950847626,
-0.4653162360191345,
0.27720361948013306
],
[
-0.0298306904733181,
-0.06446024030447006,
-0.05560135841369629
]
]
| null | [
[
23.929039001464844,
0.05716399848461151,
0.1177700012922287
],
[
0.05716399848461151,
24.263395309448242,
0.1432889997959137
],
[
0.1177700012922287,
0.1432889997959137,
24.635671615600586
]
]
| true | null | null | -118.770935 | null | 0.793914 | 1.869754 | {"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 | 2024-08-16T14:48:03 | 2466463662468902494539186764114740093779425673200241911962909193751927735016655611699989052326529099030965161590483011764805001000137685675059411057741578 | PO_2466463662468902494539186 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T240_0_mp-134_interstitials_FCC2_14"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 2035252078212298322018289819017038525333190186720544637142671314566786613022615814964322682347792854647943417880007330933113321128592839158621873218846442 | CO_2035252078212298322018289 | 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,
2.2052559852600098,
0
],
[
0,
7.350852966308594,
0
],
[
0,
0,
7.350852966308594
]
]
| [
[
0.4179080128669739,
0.3054240047931671,
0.23495599627494812
],
[
0.44862601161003113,
0.20904499292373657,
4.087897777557373
],
[
0.45608898997306824,
4.188042163848877,
0.09756399691104889
],
[
0.5149040222167969,
4.124945163726807,
4.053644180297852
],
[
4.084540843963623,
7.547895908355713,
0.22573000192642212
],
[
4.077259063720703,
7.476564884185791,
4.080149173736572
],
[
4.048696041107178,
4.091073989868164,
0.17155200242996216
],
[
4.028079032897949,
4.051199913024902,
4.062911033630371
],
[
0.4958510100841522,
2.142573118209839,
2.0313949584960938
],
[
0.423009991645813,
2.0700221061706543,
6.070093154907227
],
[
0.2965640127658844,
6.229462146759033,
2.0576539039611816
],
[
0.31394198536872864,
6.14872407913208,
5.966382026672363
],
[
4.113361835479736,
2.0497848987579346,
2.092621088027954
],
[
4.016154766082764,
2.073923110961914,
5.971786975860596
],
[
4.082544803619385,
6.023099899291992,
2.074002981185913
],
[
4.0361528396606445,
5.9485321044921875,
5.941370964050293
],
[
2.094852924346924,
7.480586051940918,
2.032773017883301
],
[
2.1172690391540527,
7.568840980529785,
5.96340799331665
],
[
2.04823899269104,
4.091691970825195,
2.04182505607605
],
[
2.1319479942321777,
4.087997913360596,
5.984283924102783
],
[
5.888463973999023,
7.316963195800781,
2.102005958557129
],
[
5.827380180358887,
7.416012763977051,
5.95042610168457
],
[
5.682682991027832,
3.9718239307403564,
2.0710439682006836
],
[
5.6597208976745605,
4.068580150604248,
5.954253196716309
],
[
2.117187023162842,
2.1147890090942383,
0.15009400248527527
],
[
2.057236909866333,
2.055504083633423,
4.03701114654541
],
[
2.14218807220459,
5.9360270500183105,
0.19207699596881866
],
[
2.1194679737091064,
6.026371002197266,
4.0752949714660645
],
[
5.670172214508057,
2.064068078994751,
0.12224899977445602
],
[
5.659799098968506,
2.020561933517456,
4.0983991622924805
],
[
5.740099906921387,
5.854313850402832,
0.20681199431419373
],
[
5.72745418548584,
5.917760848999023,
4.0825419425964355
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7485813398011306546732449486850106020138963420293905746425279894156858066440878931397897588883519524830653324352271132540369855310099507419577912862436143 | 1 | VASP | DFT-PBE | null | [
[
1.320970892906189,
3.048123836517334,
2.467844009399414
],
[
0.5572230219841003,
3.6797890663146973,
-0.9108222723007202
],
[
0.5500475764274597,
0.44137102365493774,
2.402256488800049
],
[
1.7246756553649902,
0.49779772758483887,
-0.20430967211723328
],
[
-1.8585208654403687,
2.5027360916137695,
2.027371406555176
],
[
-1.9237217903137207,
3.1706879138946533,
-0.8095105886459351
],
[
-2.375154972076416,
-1.0832257270812988,
3.0619874000549316
],
[
-1.39799165725708,
-0.48341482877731323,
-0.8123472332954407
],
[
1.4340879917144775,
1.025692343711853,
0.6509381532669067
],
[
1.1456615924835205,
2.062264919281006,
-3.259875774383545
],
[
1.0897183418273926,
-0.8336198329925537,
0.8218342661857605
],
[
2.244581937789917,
-0.8245391249656677,
-2.1612982749938965
],
[
-1.6690022945404053,
-0.21502843499183655,
0.45862796902656555
],
[
-2.064448595046997,
0.3078034520149231,
-3.0150668621063232
],
[
-2.602048635482788,
-3.4982335567474365,
0.8878930807113647
],
[
-2.263361930847168,
-2.328852891921997,
-2.3012425899505615
],
[
3.0708420276641846,
3.485311269760132,
1.1405953168869019
],
[
2.5311546325683594,
2.6119956970214844,
-2.3710269927978516
],
[
1.5564384460449219,
0.24976228177547455,
0.6551575660705566
],
[
1.8896151781082153,
-0.6178937554359436,
-3.4104108810424805
],
[
-1.3705908060073853,
0.19424660503864288,
0.4861094057559967
],
[
-2.199967384338379,
0.45047518610954285,
-2.0486958026885986
],
[
-1.6463721990585327,
-0.6448166370391846,
0.7254324555397034
],
[
-1.1534504890441895,
-1.6667113304138184,
-2.831620454788208
],
[
2.691168785095215,
0.739799439907074,
3.2839972972869873
],
[
1.640384554862976,
0.8066579699516296,
-0.18903355300426483
],
[
1.207233190536499,
-1.8760989904403687,
2.329328775405884
],
[
1.6183907985687256,
-3.031277656555176,
-0.7826135754585266
],
[
-0.47022584080696106,
-0.6117150783538818,
2.20593523979187
],
[
-1.645262360572815,
-0.29242753982543945,
-0.41286060214042664
],
[
-0.9101329445838928,
-3.523037910461426,
2.5363540649414062
],
[
-0.7218993902206421,
-3.7436602115631104,
-0.6208804249763489
]
]
| null | [
[
191.8438720703125,
32.368743896484375,
0.5924249887466431
],
[
32.368743896484375,
127.9552001953125,
-1.5661029815673828
],
[
0.5924249887466431,
-1.5661029815673828,
126.3167724609375
]
]
| true | null | null | -86.934532 | null | 3.125205 | 4.783139 | {"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 | 2024-08-16T14:34:22 | 6459454931501794375530496436905192871754978757116648544327035834790207456732551406294606966995216523716305019050184455859544090336160390321389530280627718 | PO_6459454931501794375530496 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T960_0_mp-134_elastic_1",
"Al_iter_all_Al_iter0_T960_0_mp-134_elastic_16"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 10542184509477635628213409124810135408399984074909532619875516943639403402585088676836352075489533891464554018021373488991454877683814745315996607094792729 | CO_1054218450947763562821340 | 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
]
]
| [
[
0.2999579906463623,
0.2315549999475479,
0.09611299633979797
],
[
0.40105798840522766,
0.18476200103759766,
2.878190040588379
],
[
0.3010759949684143,
3.0987789630889893,
0.36063599586486816
],
[
0.26905500888824463,
3.090696096420288,
3.030461072921753
],
[
2.948637008666992,
0.27461299300193787,
0.23816600441932678
],
[
2.974670886993408,
0.28209298849105835,
3.290487051010132
],
[
3.2585411071777344,
3.1061360836029053,
0.16433100402355194
],
[
3.27742600440979,
3.262855052947998,
3.3260250091552734
],
[
1.8205879926681519,
1.7882020473480225,
1.695369005203247
],
[
1.7138710021972656,
1.8699619770050049,
4.636323928833008
],
[
2.025304079055786,
4.542245864868164,
1.765848994255066
],
[
1.859205961227417,
4.573398113250732,
4.644857883453369
],
[
4.4919939041137695,
1.7733650207519531,
1.9075839519500732
],
[
4.664090156555176,
1.8939000368118286,
4.64227294921875
],
[
4.6168060302734375,
4.720633029937744,
1.8431769609451294
],
[
4.6774678230285645,
4.77452278137207,
4.745140075683594
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11428815658010732351393294237610252712640047784089718478386566892847531121206902948073019017290886280207016169750793759608802688832890221533854298670549195 | 1 | VASP | DFT-PBE | null | [
[
0.3558982312679291,
0.6995742917060852,
1.8756448030471802
],
[
-0.2845889925956726,
0.5747511386871338,
2.0821125507354736
],
[
-1.0256654024124146,
1.3966090679168701,
-0.007032639812678099
],
[
0.2585424482822418,
1.7453734874725342,
0.8650938272476196
],
[
2.3618767261505127,
0.5780922174453735,
-0.4415213167667389
],
[
1.9276630878448486,
0.6218903064727783,
-0.014087899588048458
],
[
0.3762798309326172,
0.954192042350769,
1.2980408668518066
],
[
0.028744330629706383,
-0.35570767521858215,
-0.5181644558906555
],
[
0.2731136679649353,
0.21627427637577057,
0.39139798283576965
],
[
-1.080430507659912,
-0.5527068972587585,
-0.4459547698497772
],
[
-1.930654764175415,
-0.51783287525177,
-0.9426459670066833
],
[
-2.86344575881958,
-0.38271477818489075,
0.43270283937454224
],
[
0.3893517851829529,
-1.753414273262024,
-1.6534528732299805
],
[
1.4189924001693726,
-2.9300200939178467,
-0.26967933773994446
],
[
-0.45470282435417175,
0.10268168151378632,
-1.5991926193237305
],
[
0.24903391301631927,
-0.3970913290977478,
-1.053292155265808
]
]
| null | [
[
56.66957092285156,
-1.3163880109786987,
-0.653885006904602
],
[
-1.3163880109786987,
54.65190505981445,
1.914070963859558
],
[
-0.653885006904602,
1.914070963859558,
53.570274353027344
]
]
| true | null | null | -49.239491 | null | 1.885307 | 3.266693 | {"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 | 2024-08-16T15:36:10 | 12861858997528231135547358771664001409225125073197156578088250465857475772767173666956750902990974488962707352862141311967861929693509363107084056981969777 | PO_1286185899752823113554735 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T960_2_mp-998860_elastic_15"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 6571577522478651917570281404948443493353090825179408898155824026229813652925769331300734672766943581324443374126656654330624819256508665748658064709657846 | CO_6571577522478651917570281 | 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
]
]
| [
[
0.3379780054092407,
0.2556470036506653,
7.901828765869141
],
[
0.2876049876213074,
0.3570919930934906,
3.3195979595184326
],
[
0.27417200803756714,
3.0241780281066895,
7.971012115478516
],
[
0.1850930005311966,
3.2747530937194824,
3.418276071548462
],
[
3.120640993118286,
0.2582769989967346,
8.12529468536377
],
[
3.311284065246582,
0.25572699308395386,
3.337574005126953
],
[
3.1542489528656006,
3.203439950942993,
8.1184720993042
],
[
3.2425971031188965,
3.2545928955078125,
3.4221789836883545
],
[
1.76133394241333,
1.7735519409179688,
1.706367015838623
],
[
1.8008650541305542,
1.8514080047607422,
5.0294189453125
],
[
1.6292680501937866,
4.49187707901001,
1.5672119855880737
],
[
1.713263988494873,
4.755947113037109,
5.196474075317383
],
[
4.549828052520752,
1.7323050498962402,
1.5312360525131226
],
[
4.701746940612793,
1.7676160335540771,
5.342443943023682
],
[
4.586440086364746,
4.53155517578125,
1.4723529815673828
],
[
4.71259880065918,
4.701801776885986,
5.479602813720703
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1829862896219093474312418056150760515402003943573912048931699514020339069654427631729301925425269915138402792163171074582230298404368880960149226842724876 | 1 | VASP | DFT-PBE | null | [
[
-0.23530900478363037,
-0.24484755098819733,
-0.35559743642807007
],
[
-0.42738285660743713,
-0.44059625267982483,
0.2948811948299408
],
[
-0.06985282152891159,
0.20210613310337067,
-0.7034256458282471
],
[
-0.2610287070274353,
-0.044245898723602295,
0.25169479846954346
],
[
0.009105470031499863,
-0.09971638023853302,
-0.8136343359947205
],
[
-0.13787931203842163,
-0.3942644000053406,
0.47654205560684204
],
[
-0.17948009073734283,
-0.24226026237010956,
-1.3523643016815186
],
[
0.35333994030952454,
0.38320985436439514,
0.24402615427970886
],
[
-0.20996330678462982,
-0.19380873441696167,
-0.6499677300453186
],
[
-0.15484803915023804,
-0.37022390961647034,
1.2579787969589233
],
[
-0.03335249051451683,
0.776934802532196,
-0.29602742195129395
],
[
0.1658215969800949,
0.11556603014469147,
0.8391414284706116
],
[
0.647858202457428,
-0.15055641531944275,
-0.3007800281047821
],
[
0.00910778995603323,
-0.05460029095411301,
0.7089043855667114
],
[
0.6228190064430237,
0.6448672413825989,
-0.1437264233827591
],
[
-0.09899365156888962,
0.11240226775407791,
0.5423853993415833
]
]
| null | [
[
-1.2172720432281494,
0.7753710150718689,
-0.4261910021305084
],
[
0.7753710150718689,
-1.090095043182373,
-1.4068549871444702
],
[
-0.4261910021305084,
-1.4068549871444702,
-1.9993879795074463
]
]
| true | null | null | -57.433628 | null | 0.770319 | 1.385566 | {"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 | 2024-08-16T14:27:09 | 9450181554093730393953992746215440126201867143831310852032787037463228682516256352857243609600011444973213665081318084839270477929145410398030700159445242 | PO_9450181554093730393953992 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T960_2_mp-998860_elastic_8"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 9980821869391510162670688656071781959892686951889899735872922187590411783259394593540933798646575450681093444227938065410466042944097044414799127192210311 | CO_9980821869391510162670688 | 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
]
]
| [
[
0.0010710000060498714,
1.9975680112838745,
3.0680649280548096
],
[
0.03796999901533127,
1.9500370025634766,
15.468893051147461
],
[
10.209906578063965,
5.959967136383057,
3.111625909805298
],
[
10.243005752563477,
5.938450813293457,
15.484930992126465
],
[
3.9530999660491943,
1.9516609907150269,
3.0823819637298584
],
[
3.9712090492248535,
2.0031120777130127,
15.455896377563477
],
[
3.9538960456848145,
5.929214954376221,
3.0961530208587646
],
[
3.9001550674438477,
5.889780044555664,
15.489373207092285
],
[
1.9444010257720947,
7.876452922821045,
3.087846040725708
],
[
1.9515069723129272,
7.804882049560547,
15.477761268615723
],
[
1.968574047088623,
3.9252870082855225,
3.1110410690307617
],
[
2.011101007461548,
3.963176965713501,
15.46947193145752
],
[
5.938325881958008,
7.857439994812012,
3.073862075805664
],
[
5.93989896774292,
7.87230920791626,
15.475122451782227
],
[
5.947969913482666,
3.92267107963562,
3.089344024658203
],
[
5.892213821411133,
4.002974987030029,
15.51219367980957
],
[
1.9722989797592163,
1.9497779607772827,
1.2023810148239136
],
[
1.9651720523834229,
1.9196510314941406,
13.68829345703125
],
[
1.920443058013916,
5.888811111450195,
1.2831740379333496
],
[
2.0085690021514893,
5.862532138824463,
13.682954788208008
],
[
5.871525764465332,
1.9546120166778564,
1.282865047454834
],
[
5.892879962921143,
2.0003209114074707,
13.653873443603516
],
[
5.915215969085693,
5.878614902496338,
1.2721610069274902
],
[
5.887416839599609,
5.9480180740356445,
13.625394821166992
],
[
10.188142776489258,
0.04114200174808502,
4.889732837677002
],
[
0.014519999735057354,
0.026774000376462936,
17.24863052368164
],
[
0.017954999580979347,
3.9545090198516846,
4.924785137176514
],
[
0.012947999872267246,
3.9549551010131836,
17.284128189086914
],
[
3.957552909851074,
0.006333000026643276,
4.926102161407471
],
[
3.933401107788086,
0.01153200026601553,
17.304819107055664
],
[
3.9534881114959717,
3.93418288230896,
4.927570819854736
],
[
3.963675022125244,
3.957901954650879,
17.285554885864258
],
[
1.9815109968185425,
0.058917999267578125,
9.294808387756348
],
[
1.954332947731018,
0.005319999996572733,
21.637432098388672
],
[
1.959494948387146,
3.990813970565796,
9.334953308105469
],
[
1.9867240190505981,
3.896929979324341,
21.677766799926758
],
[
5.92579984664917,
7.875027179718018,
9.303299903869629
],
[
5.933967113494873,
0.02070700004696846,
21.68004608154297
],
[
5.973453044891357,
3.934257984161377,
9.2798490524292
],
[
5.895615100860596,
3.899955987930298,
21.642059326171875
],
[
10.238277435302734,
1.9971649646759033,
9.26142406463623
],
[
0.00949000008404255,
1.9412020444869995,
21.629011154174805
],
[
10.195959091186523,
5.902169227600098,
9.33548641204834
],
[
0.009690999984741211,
5.903511047363281,
21.65534210205078
],
[
3.996535062789917,
1.9757779836654663,
9.288174629211426
],
[
3.936307907104492,
1.9866069555282593,
21.723846435546875
],
[
3.9547159671783447,
5.923673152923584,
9.312875747680664
],
[
3.908708095550537,
5.978499889373779,
21.66876983642578
],
[
10.235939025878906,
0.019158000126481056,
7.498367786407471
],
[
10.23462200164795,
7.837708950042725,
19.811824798583984
],
[
0.0005329999839887023,
3.917459011077881,
7.4552459716796875
],
[
0.0046709999442100525,
3.9808099269866943,
19.825138092041016
],
[
3.94608998298645,
7.863654136657715,
7.429886817932129
],
[
3.9185140132904053,
0.011417999863624573,
19.840227127075195
],
[
3.9325389862060547,
3.9625470638275146,
7.477930068969727
],
[
3.956109046936035,
3.9244558811187744,
19.835201263427734
],
[
2.005950927734375,
2.0215260982513428,
11.093428611755371
],
[
1.9667479991912842,
1.9426629543304443,
23.480745315551758
],
[
1.9783170223236084,
5.917595863342285,
11.078179359436035
],
[
1.971290946006775,
5.909032821655273,
23.498605728149414
],
[
5.938583850860596,
1.9374370574951172,
11.125021934509277
],
[
5.872488021850586,
1.9750820398330688,
23.496387481689453
],
[
5.896580219268799,
5.900238037109375,
11.074880599975586
],
[
5.924898147583008,
5.880098819732666,
23.498350143432617
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11310224923702377376861096017182653710891742289459372173287007251884136778115163355224252343679217723576298078762045461512231333888950886862600767452132905 | 1 | VASP | DFT-PBE | null | [
[
-0.09006524831056595,
-0.02523799054324627,
-0.21999754011631012
],
[
-0.170026034116745,
0.2068168818950653,
-0.16277869045734406
],
[
-0.09806513786315918,
-0.19833305478096008,
-0.218476802110672
],
[
-0.1786615252494812,
-0.24595113098621368,
-0.28563836216926575
],
[
-0.31753304600715637,
0.0419144406914711,
0.06900154054164886
],
[
-0.32432880997657776,
-0.283236563205719,
0.14221839606761932
],
[
-0.26610085368156433,
-0.14606356620788574,
-0.03277105093002319
],
[
0.24559809267520905,
0.3323163092136383,
-0.004042999818921089
],
[
0.2725807726383209,
0.09140115976333618,
0.04162263870239258
],
[
0.45009490847587585,
0.37310001254081726,
0.013565770350396633
],
[
0.2184665948152542,
0.05257606878876686,
-0.12209565937519073
],
[
-0.17406432330608368,
-0.33951765298843384,
0.13592833280563354
],
[
0.09569817036390305,
0.0282584298402071,
0.2902584373950958
],
[
-0.001827539992518723,
0.02058080956339836,
0.23378516733646393
],
[
-0.017112959176301956,
0.03901077061891556,
0.2935121953487396
],
[
0.3843090534210205,
-0.04438111186027527,
-0.06430359184741974
],
[
-0.15555131435394287,
0.04506218060851097,
0.8056899309158325
],
[
-0.08248143643140793,
0.08144161105155945,
-0.3895086348056793
],
[
-0.10614074766635895,
0.01948734000325203,
0.11688131839036942
],
[
-0.3614339232444763,
0.1186961829662323,
-0.6449982523918152
],
[
0.07420112192630768,
0.015391480177640915,
-0.08257506787776947
],
[
0.055917881429195404,
0.04112403839826584,
0.20945538580417633
],
[
-0.0009843100560829043,
0.007619579788297415,
0.1527806669473648
],
[
-0.08327578753232956,
-0.0826207622885704,
0.171094611287117
],
[
0.0142934899777174,
0.05924208089709282,
0.24644121527671814
],
[
-0.13724857568740845,
-0.03407568857073784,
0.347573459148407
],
[
-0.003055910114198923,
-0.0088351396843791,
-0.23171736299991608
],
[
0.0511142797768116,
-0.0466410294175148,
-0.18138286471366882
],
[
0.17121073603630066,
-0.0011572199873626232,
-0.4424351453781128
],
[
0.21144743263721466,
0.02626742050051689,
-0.25063157081604004
],
[
0.2197694182395935,
-0.0039330702275037766,
-0.16753749549388885
],
[
0.09390337020158768,
-0.10249023884534836,
0.2704569399356842
],
[
0.136745423078537,
-0.2042716145515442,
-0.09996700286865234
],
[
0.10756444931030273,
-0.04642757028341293,
0.07126743346452713
],
[
0.1972891241312027,
-0.23324216902256012,
-0.389245867729187
],
[
0.04805685952305794,
0.2776962220668793,
-0.0895223468542099
],
[
0.10097674280405045,
0.025396209210157394,
-0.34441351890563965
],
[
0.05180270969867706,
-0.08955484628677368,
-0.21454666554927826
],
[
0.020168159157037735,
-0.028993630781769753,
-0.20214517414569855
],
[
0.16598093509674072,
0.2319106161594391,
-0.12362349033355713
],
[
-0.036250609904527664,
0.01036734040826559,
0.40066656470298767
],
[
-0.1776578575372696,
0.09508363157510757,
0.09311851859092712
],
[
-0.07040244340896606,
0.08459436148405075,
-0.0033851300831884146
],
[
-0.06754651665687561,
-0.014214839786291122,
0.2907988131046295
],
[
-0.2704259753227234,
0.04611489176750183,
-0.08387710899114609
],
[
-0.18916453421115875,
-0.21177032589912415,
-0.3173859417438507
],
[
-0.21628114581108093,
0.0025749700143933296,
-0.2536757290363312
],
[
0.07740330696105957,
-0.37463751435279846,
0.01843390055000782
],
[
0.011037509888410568,
-0.1220225915312767,
-0.23487171530723572
],
[
0.022390810772776604,
0.013390379957854748,
0.02219177968800068
],
[
0.07020297646522522,
0.15294170379638672,
0.24484069645404816
],
[
0.07681702077388763,
-0.0968068465590477,
0.2161620855331421
],
[
0.18610471487045288,
0.04326808825135231,
0.554699182510376
],
[
0.29892995953559875,
0.13377749919891357,
0.15043248236179352
],
[
0.18486256897449493,
-0.005976810120046139,
0.1062144935131073
],
[
0.11598826199769974,
0.07384377717971802,
0.14359761774539948
],
[
-0.21531429886817932,
-0.06802015751600266,
0.3119632303714752
],
[
-0.2847018539905548,
-0.020674770697951317,
-0.33874839544296265
],
[
-0.2455957680940628,
0.20357830822467804,
0.5482104420661926
],
[
-0.23419709503650665,
0.014009489677846432,
-0.1587556153535843
],
[
-0.007175370119512081,
0.07544390112161636,
-0.22201596200466156
],
[
0.11489705741405487,
0.03321767970919609,
0.08129414170980453
],
[
0.1448550969362259,
-0.024271000176668167,
0.1582959145307541
],
[
-0.1079900786280632,
-0.014165200293064117,
-0.37528863549232483
]
]
| null | [
[
-16.801145553588867,
0.40960198640823364,
-0.9605129957199097
],
[
0.40960198640823364,
-23.411237716674805,
-0.46185699105262756
],
[
-0.9605129957199097,
-0.46185699105262756,
2.7740159034729004
]
]
| true | null | null | -202.534882 | null | 0.32063 | 0.821805 | {"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 | 2024-08-16T14:26:26 | 3790729473661540775542160126896458939536163887014332715935624896944384896066898466428777029567527034722474589113551633211676274429817114457980529757789506 | PO_3790729473661540775542160 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter0_T240_8_mp-1239196_elastic_3"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 6273044274612054758320996492778665863165982378562798124570145341664608368274452191851740938055541369595444208768944726189458355524973718179349155669912092 | CO_6273044274612054758320996 | 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
]
]
| [
[
1.9820189476013184,
2.375576972961426,
0.029366999864578247
],
[
8.048628807067871,
2.0443708896636963,
2.1530110836029053
],
[
1.9667929410934448,
8.030695915222168,
2.7739078998565674
],
[
4.4202961921691895,
8.031394004821777,
0.11359299719333649
],
[
6.021514892578125,
2.4394850730895996,
0.022941000759601593
],
[
4.001601219177246,
2.1308460235595703,
1.9876389503479004
],
[
6.065186023712158,
0.052358001470565796,
2.0947089195251465
],
[
7.841554164886475,
4.034306049346924,
0.33451300859451294
],
[
2.0960230827331543,
5.74496603012085,
7.747901916503906
],
[
0.23607400059700012,
6.244156837463379,
1.9177169799804688
],
[
2.180229902267456,
4.118739128112793,
1.8936649560928345
],
[
4.121683120727539,
4.039508819580078,
7.852888107299805
],
[
5.987271785736084,
5.878750801086426,
0.027504999190568924
],
[
4.065429210662842,
6.2164459228515625,
2.0153260231018066
],
[
5.954991817474365,
4.2408671379089355,
2.0508170127868652
],
[
7.907527923583984,
0.11840099841356277,
4.274845123291016
],
[
2.2067389488220215,
2.169055938720703,
3.9863650798797607
],
[
0.018214000388979912,
1.9416090250015259,
6.3370561599731445
],
[
2.0773088932037354,
0.12858399748802185,
5.729551792144775
],
[
4.2378249168396,
8.052679061889648,
4.081392765045166
],
[
5.980041027069092,
2.132638931274414,
4.007552146911621
],
[
4.144538879394531,
1.902482032775879,
6.410502910614014
],
[
5.850060939788818,
0.11437200009822845,
5.970615863800049
],
[
0.19034799933433533,
4.053679943084717,
3.7363760471343994
],
[
1.7978819608688354,
6.000862121582031,
4.103917121887207
],
[
7.973255157470703,
6.264804840087891,
6.119949817657471
],
[
1.7104120254516602,
3.86142897605896,
6.019134044647217
],
[
4.283091068267822,
3.940247058868408,
4.339460849761963
],
[
6.101065158843994,
6.098395824432373,
4.088352203369141
],
[
4.135214805603027,
6.329133987426758,
6.044178009033203
],
[
6.216141223907471,
4.106608867645264,
5.997070789337158
],
[
1.7110029458999634,
8.02204704284668,
0.1556590050458908
],
[
7.380712985992432,
0.17086899280548096,
0.1484230011701584
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9157017662478386186713295041531447544497980115721700767491393160232195231818682848867946394678244482463893715436439471220308925747860252725284113599135302 | 1 | VASP | DFT-PBE | null | [
[
0.14819231629371643,
0.16959801316261292,
0.1827811747789383
],
[
0.24211812019348145,
-0.6608476042747498,
-0.28002268075942993
],
[
0.443065345287323,
0.9728143215179443,
-1.2028752565383911
],
[
-0.6141130924224854,
0.4155747890472412,
0.008239169605076313
],
[
-0.030601799488067627,
-1.5661540031433105,
0.49660712480545044
],
[
0.344917356967926,
-0.3622609078884125,
-0.05153296887874603
],
[
-0.4470982551574707,
0.03457165136933327,
1.817872405052185
],
[
1.939305305480957,
0.8168079257011414,
-0.6899233460426331
],
[
0.04775289073586464,
-1.1259173154830933,
0.12477373331785202
],
[
-0.6274653077125549,
-0.08752725273370743,
-0.29306501150131226
],
[
0.12841275334358215,
0.5741099119186401,
0.5790544748306274
],
[
-0.8684301972389221,
0.8163117170333862,
0.18619205057621002
],
[
0.35444751381874084,
0.7409425377845764,
-0.3225693106651306
],
[
-0.5735504031181335,
-0.47730791568756104,
0.33362942934036255
],
[
-0.34559378027915955,
-0.35917049646377563,
0.904492199420929
],
[
-0.1322123259305954,
0.1983141452074051,
-0.4341248869895935
],
[
-0.10752879083156586,
0.47818148136138916,
0.3655986189842224
],
[
-0.5555230975151062,
-0.14268694818019867,
-0.5609351992607117
],
[
0.14307017624378204,
-0.17904846370220184,
-0.1863938570022583
],
[
-0.7023346424102783,
0.5530382394790649,
-0.8607459664344788
],
[
0.7636046409606934,
-0.5377524495124817,
0.15995648503303528
],
[
-1.1491007804870605,
0.4903980791568756,
-1.2030917406082153
],
[
1.7159556150436401,
0.07179845124483109,
0.5950447916984558
],
[
-0.9863921999931335,
0.06063162162899971,
0.6773092746734619
],
[
1.0015112161636353,
-0.8309972286224365,
0.8646731972694397
],
[
0.11578664183616638,
-0.3389633595943451,
0.530685544013977
],
[
0.4712303876876831,
0.7037696838378906,
-0.6567411422729492
],
[
-1.5994131565093994,
0.9711804986000061,
-0.4270980954170227
],
[
0.3352343440055847,
-0.21420875191688538,
-0.4003574550151825
],
[
-0.6353094577789307,
-1.3915956020355225,
0.0319325216114521
],
[
0.7119731903076172,
0.017899710685014725,
0.13224326074123383
],
[
0.49213075637817383,
0.42215701937675476,
0.9216452836990356
],
[
-0.02407936006784439,
-0.23361052572727203,
-1.343227505683899
]
]
| null | [
[
27.24789810180664,
0.47140300273895264,
-1.079043984413147
],
[
0.47140300273895264,
30.2808780670166,
1.363273024559021
],
[
-1.079043984413147,
1.363273024559021,
25.844619750976562
]
]
| true | null | null | -117.584412 | null | 1.08708 | 2.214515 | {"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 | 2024-08-16T15:41:37 | 9364314606393159928193648550002405391811553609689618764297600630901136415560846398092947625563700348986421460650776098251646770485537366223535698738524379 | PO_9364314606393159928193648 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T960_0_mp-134_interstitials_FCC2_db100_9"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 8821312512813907895145790438538095133398557392319648847104091965808556836113539795583221256208652786388229389027408272539494975293098192158247559510455558 | CO_8821312512813907895145790 | 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
]
]
| [
[
0.06154000014066696,
0.023770999163389206,
4.697216987609863
],
[
0.11209999769926071,
0.06436099857091904,
14.038155555725098
],
[
1.519281029701233,
2.561042070388794,
4.732108116149902
],
[
1.524595022201538,
2.5655200481414795,
13.956957817077637
],
[
1.4382070302963257,
-2.442845106124878,
4.701813220977783
],
[
1.498818039894104,
-2.3966519832611084,
14.002309799194336
],
[
2.855952024459839,
0.0687130019068718,
4.717976093292236
],
[
2.906383991241455,
0.09127499908208847,
13.975777626037598
],
[
1.514875054359436,
-0.7926220297813416,
7.0013651847839355
],
[
1.457481026649475,
-0.7391700148582458,
16.3057804107666
],
[
2.9472620487213135,
1.709149956703186,
7.029984951019287
],
[
2.8512990474700928,
1.7011749744415283,
16.24334144592285
],
[
2.881701946258545,
-3.270164966583252,
7.05617094039917
],
[
2.9768729209899902,
-3.2185559272766113,
16.270864486694336
],
[
4.325063228607178,
-0.8183320164680481,
7.028711795806885
],
[
4.303034782409668,
-0.7384219765663147,
16.20534324645996
],
[
0.0610090009868145,
0.006422000005841255,
0.2039410024881363
],
[
0.06192599982023239,
0.06792599707841873,
9.391550064086914
],
[
1.473268985748291,
2.479671001434326,
0.1643269956111908
],
[
1.4572969675064087,
2.509882926940918,
9.3718900680542
],
[
1.5413930416107178,
-2.3681459426879883,
0.09780199825763702
],
[
1.4988460540771484,
-2.372697114944458,
9.36079216003418
],
[
2.9172799587249756,
0.041342999786138535,
0.0631520003080368
],
[
2.9346210956573486,
0.01232299953699112,
9.301319122314453
],
[
1.4401079416275024,
0.9004539847373962,
2.4065101146698
],
[
1.4493520259857178,
0.9083619713783264,
11.65771484375
],
[
2.9347829818725586,
3.3751649856567383,
2.345104932785034
],
[
2.9037389755249023,
3.3596420288085938,
11.63619327545166
],
[
2.921515941619873,
-1.5746229887008667,
2.3957889080047607
],
[
2.9001009464263916,
-1.577934980392456,
11.660859107971191
],
[
4.299891948699951,
0.9170770049095154,
2.4199740886688232
],
[
4.2905449867248535,
0.8803179860115051,
11.660774230957031
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7642759109288422713321615382504330115941419859637042946543377887583193714547522920478037135924935778860882425944545725557358112979608506115166454482426575 | 1 | VASP | DFT-PBE | null | [
[
3.7764713764190674,
0.9021815657615662,
0.04623742029070854
],
[
3.540952205657959,
0.385922372341156,
-1.0331298112869263
],
[
-0.8592725396156311,
-4.131680965423584,
-0.20258745551109314
],
[
-0.18111732602119446,
-3.695427656173706,
-0.4051068425178528
],
[
0.8816483020782471,
3.705303430557251,
0.014205739833414555
],
[
0.47055840492248535,
3.4556450843811035,
-0.13199551403522491
],
[
-3.3792905807495117,
-0.4691885709762573,
-0.01707237958908081
],
[
-3.424750804901123,
-0.22447307407855988,
-0.10410863906145096
],
[
3.3840620517730713,
0.5223664045333862,
0.04996874928474426
],
[
1.3475148677825928,
0.3412618935108185,
-19.6473388671875
],
[
-0.8797884583473206,
-3.852512836456299,
0.18232597410678864
],
[
-11.691025733947754,
-3.112217664718628,
-26.901891708374023
],
[
0.6150617599487305,
3.555701732635498,
-0.12496230751276016
],
[
6.945685386657715,
9.103202819824219,
-27.02853012084961
],
[
-3.592409133911133,
0.40926694869995117,
0.23177669942378998
],
[
-5.435535907745361,
0.5367462635040283,
-40.69676208496094
],
[
3.9968454837799072,
-0.5598350167274475,
39.67487716674805
],
[
3.905308246612549,
-0.14514155685901642,
-0.35861510038375854
],
[
-6.3098015785217285,
-8.134256362915039,
28.276187896728516
],
[
0.8498637080192566,
-3.6955864429473877,
-0.16536706686019897
],
[
12.811745643615723,
0.9427008032798767,
25.790292739868164
],
[
-0.37858712673187256,
2.859971761703491,
-0.017113329842686653
],
[
-1.6967618465423584,
1.5762786865234375,
19.05872917175293
],
[
-3.996988296508789,
0.9995455145835876,
-0.049742791801691055
],
[
4.202595233917236,
0.007158250082284212,
0.5161491632461548
],
[
3.875962018966675,
-0.3268764317035675,
0.03554125875234604
],
[
-0.02907261997461319,
-4.0732221603393555,
1.1738437414169312
],
[
0.2342432141304016,
-3.6678049564361572,
0.3100307285785675
],
[
-0.636881947517395,
3.684602975845337,
0.8010870218276978
],
[
-0.7289183139801025,
3.431882858276367,
0.12642991542816162
],
[
-3.9130637645721436,
-0.38267701864242554,
0.2975478172302246
],
[
-3.705271005630493,
0.05112915858626366,
0.29907310009002686
]
]
| null | [
[
234.7099609375,
16.970626831054688,
6.676271915435791
],
[
16.970626831054688,
266.368896484375,
-4.704250812530518
],
[
6.676271915435791,
-4.704250812530518,
141.0381317138672
]
]
| true | null | null | -32.433994 | null | 10.239425 | 41.061656 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:02:46 | 9627480413567619665007842804504890907745474791637047324452753167466081725642168490267612707044660731900158101285950147056771770740860405356886894598072069 | PO_9627480413567619665007842 | {"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 | 4861270231542876365359980724060978712722822834832231044692463301025225674376282763906108588388175190551559279746135896719087734444133443989741847519197377 | CO_4861270231542876365359980 | 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
]
]
| [
[
0.07887700200080872,
0.043455999344587326,
4.653120040893555
],
[
0.08219199627637863,
0.0230880007147789,
14.020468711853027
],
[
1.487496018409729,
2.4427289962768555,
4.688549041748047
],
[
1.4394789934158325,
2.452265977859497,
13.941102981567383
],
[
1.4589240550994873,
-2.4055070877075195,
4.661941051483154
],
[
1.448315978050232,
-2.368462085723877,
14.011056900024414
],
[
2.8587939739227295,
0.1113789975643158,
4.744236946105957
],
[
2.8314409255981445,
0.01868000067770481,
14.018028259277344
],
[
1.547078013420105,
-0.7561489939689636,
7.0223469734191895
],
[
1.5273189544677734,
-0.716821014881134,
16.05830192565918
],
[
2.897629976272583,
1.6031850576400757,
7.062942028045654
],
[
2.817815065383911,
1.6549409627914429,
15.912184715270996
],
[
2.863908052444458,
-3.147794008255005,
7.021639823913574
],
[
2.998337984085083,
-3.1795361042022705,
16.02191925048828
],
[
4.316350936889648,
-0.8033260107040405,
7.017568111419678
],
[
4.265298843383789,
-0.7701910138130188,
15.845894813537598
],
[
0.08728700131177902,
-0.048673998564481735,
0.5074380040168762
],
[
0.13058699667453766,
0.027842000126838684,
9.372035026550293
],
[
1.4561129808425903,
2.3852438926696777,
0.36878401041030884
],
[
1.431993007659912,
2.4530560970306396,
9.304449081420898
],
[
1.6180089712142944,
-2.355772018432617,
0.339013010263443
],
[
1.479949951171875,
-2.4275081157684326,
9.362093925476074
],
[
2.9262759685516357,
0.09697999805212021,
0.29612600803375244
],
[
2.903968095779419,
0.02242100052535534,
9.390556335449219
],
[
1.511173963546753,
0.8966569900512695,
2.368911027908325
],
[
1.5324289798736572,
0.8287550210952759,
11.66903305053711
],
[
2.9360079765319824,
3.2764289379119873,
2.4351038932800293
],
[
2.920315980911255,
3.276005983352661,
11.700560569763184
],
[
2.875641107559204,
-1.5090899467468262,
2.357572078704834
],
[
2.9069581031799316,
-1.527830958366394,
11.65937328338623
],
[
4.302972793579102,
0.8697760105133057,
2.365325927734375
],
[
4.310494899749756,
0.8831310272216797,
11.684374809265137
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1880668671977715262375519551928313474230194278446199195433138258161054065363637949996829305300616813593975198753725500006804391813602986999393343253553051 | 1 | VASP | DFT-PBE | null | [
[
2.90138840675354,
-0.0895749107003212,
0.47590503096580505
],
[
3.267061471939087,
0.6645187139511108,
-3.6503937244415283
],
[
-0.3745580017566681,
-1.9295538663864136,
0.06045328825712204
],
[
0.027437200769782066,
-3.0904524326324463,
-2.656126022338867
],
[
0.5979504585266113,
3.4121551513671875,
0.2707463204860687
],
[
0.9470458030700684,
2.28981614112854,
-2.1930959224700928
],
[
-2.714022159576416,
-1.2660698890686035,
-0.06657692044973373
],
[
-2.469156503677368,
0.32385000586509705,
-2.15791916847229
],
[
1.9738260507583618,
-0.08824525773525238,
0.016904279589653015
],
[
-0.3822355270385742,
-0.7669602036476135,
-10.91024112701416
],
[
-0.2762749195098877,
-1.887445330619812,
-0.10724396258592606
],
[
-1.0972179174423218,
-0.4533356726169586,
-10.192272186279297
],
[
0.36023688316345215,
1.9424306154251099,
-0.11641009151935577
],
[
-0.19105862081050873,
0.39194250106811523,
-13.374911308288574
],
[
-2.5203471183776855,
0.40584614872932434,
-0.08953829854726791
],
[
-1.8588731288909912,
1.238100528717041,
-9.313871383666992
],
[
1.4417366981506348,
-0.9167687296867371,
9.659355163574219
],
[
2.7280783653259277,
-0.34510257840156555,
-0.16496019065380096
],
[
1.2515347003936768,
-0.03500109165906906,
12.622232437133789
],
[
0.7695236206054688,
-2.6892526149749756,
0.15944455564022064
],
[
-0.23547683656215668,
1.130117416381836,
11.023787498474121
],
[
-0.06591077893972397,
3.0732855796813965,
0.020486529916524887
],
[
0.26024767756462097,
0.1638130396604538,
11.030735969543457
],
[
-2.9479339122772217,
0.09679897129535675,
-0.08497487008571625
],
[
2.733057975769043,
-0.1978585422039032,
1.931060552597046
],
[
2.426419734954834,
0.5606489181518555,
-0.04456663876771927
],
[
0.02754897065460682,
-3.398808479309082,
2.3412342071533203
],
[
-0.17417307198047638,
-2.7556252479553223,
-0.108641617000103
],
[
-0.22610199451446533,
2.4203548431396484,
2.435303211212158
],
[
-0.1407148838043213,
1.9626926183700562,
-0.07708419859409332
],
[
-3.344616174697876,
0.09612342715263367,
3.07344388961792
],
[
-2.6944122314453125,
-0.26244819164276123,
0.18775655329227448
]
]
| null | [
[
144.0326690673828,
4.394641876220703,
-0.4509280025959015
],
[
4.394641876220703,
160.24403381347656,
-2.006901979446411
],
[
-0.4509280025959015,
-2.006901979446411,
149.44895935058594
]
]
| true | null | null | -81.829292 | null | 5.036896 | 13.382017 | {"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 | 2024-08-16T14:45:08 | 12904628486890875615002598088543578433574456107700965724317046846021257882517537714147546318038609927049569172519640409325106092474607757796959692435178778 | PO_1290462848689087561500259 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T960_1_mp-1183144_elastic_6"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 10985647835311795311576423034968350228745494787871267149080801311042102190117411495655425499325726853954235112734094699635531217717693560651021690865193569 | CO_1098564783531179531157642 | 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
]
]
| [
[
2.025283098220825,
0.09072399884462357,
3.0434389114379883
],
[
2.1348578929901123,
1.8942869901657104,
1.3425530195236206
],
[
3.806061029434204,
0.17364400625228882,
5.005305767059326
],
[
1.9486709833145142,
0.07404399663209915,
9.43321704864502
],
[
0.07384999841451645,
1.8693259954452515,
9.297197341918945
],
[
0.12601199746131897,
0.15427400171756744,
7.445034980773926
],
[
2.0701119899749756,
1.9990969896316528,
11.186203956604004
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3359260495631773321024474864035417508785179706439827094271249778798631579381914846285576198377089261660691773816514437129568536933421175658712564354512801 | 1 | VASP | DFT-PBE | null | [
[
-0.24518686532974243,
-0.6531713008880615,
0.7980595231056213
],
[
-0.0003684799885377288,
0.6726428866386414,
-0.28192630410194397
],
[
0.1761305183172226,
-0.04367414116859436,
-1.0577082633972168
],
[
0.5702895522117615,
-0.6800386309623718,
-0.49421632289886475
],
[
-0.29574358463287354,
1.2034592628479004,
0.36489593982696533
],
[
-0.11075390130281448,
-0.6375400424003601,
0.7482733726501465
],
[
-0.0943719819188118,
0.13832080364227295,
-0.07741621136665344
]
]
| null | [
[
-4.752003192901611,
-0.3469099998474121,
0.8371989727020264
],
[
-0.3469099998474121,
-0.8257020115852356,
0.229653999209404
],
[
0.8371989727020264,
0.229653999209404,
1.794585943222046
]
]
| true | null | null | -22.163561 | null | 0.906281 | 1.29187 | {"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 | 2024-08-16T14:20:03 | 361087186126661056597673384031965569545607467432839745528340029924055927545801506443823860075316336392426444071688891582106467005118207145521723012911502 | PO_3610871861266610565976733 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter0_T960_8_mp-1239196_vacancies_6"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 1924577535012973385943064581373987447487913209108808046333560342135361111778067731539744035309312282595443309579227147415672136226529088812044178397716751 | CO_1924577535012973385943064 | 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 | [
[
4.508699893951416,
0,
0
],
[
0,
6.440999984741211,
0
],
[
0,
0,
6.440999984741211
]
]
| [
[
3.343611001968384,
5.6546759605407715,
3.1751229763031006
],
[
1.1472070217132568,
0.8193600177764893,
3.150279998779297
],
[
0.926114022731781,
4.072638034820557,
0.044002000242471695
],
[
4.353898048400879,
3.0277719497680664,
3.805619955062866
],
[
3.0688650608062744,
0.8819730281829834,
4.812811851501465
],
[
1.07600998878479,
5.6428961753845215,
4.7407307624816895
],
[
3.3511409759521484,
2.515932083129883,
0.08204100281000137
],
[
3.0769309997558594,
3.92795991897583,
1.7147550582885742
],
[
4.381022930145264,
0.028974000364542007,
0.8834090232849121
],
[
3.330595016479492,
1.5277340412139893,
2.3732900619506836
],
[
2.1029610633850098,
0.03404099866747856,
0.9243540167808533
],
[
2.141587018966675,
3.320863962173462,
4.113203048706055
],
[
1.063999056816101,
2.378056049346924,
1.536113977432251
],
[
0.9341400265693665,
1.653404951095581,
5.612570762634277
],
[
1.0135109424591064,
4.674633026123047,
2.3797309398651123
],
[
3.334404945373535,
4.926095962524414,
5.738956928253174
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6960446696426824914824260733921834564666642858703934692655017201852726603544165008892876773243393646911396693956123972989949869776927841481111800267754479 | 1 | VASP | DFT-PBE | null | [
[
0.10821166634559631,
-0.2025703489780426,
1.185551643371582
],
[
-1.117246389389038,
-0.6348721981048584,
0.8326919674873352
],
[
0.9838094115257263,
0.46242085099220276,
-1.1209688186645508
],
[
1.1655464172363281,
1.1975219249725342,
1.6506478786468506
],
[
1.4166978597640991,
-0.2542097866535187,
0.551362156867981
],
[
-0.5213814973831177,
-0.50114905834198,
0.9456920623779297
],
[
-0.6464235782623291,
-1.5653719902038574,
-2.290027379989624
],
[
1.6279478073120117,
1.02645742893219,
0.040234290063381195
],
[
0.14830933511257172,
-0.5002419352531433,
-0.9858322739601135
],
[
-0.5242670774459839,
0.6941766738891602,
0.316761314868927
],
[
0.45742273330688477,
-0.6012551784515381,
-1.4293906688690186
],
[
-0.5166659355163574,
-0.10742834210395813,
0.6590059995651245
],
[
-0.17827817797660828,
-0.30314579606056213,
-0.03491014987230301
],
[
0.05046432092785835,
-0.5173754692077637,
-0.05426831915974617
],
[
-1.4272429943084717,
2.0396502017974854,
0.8871724605560303
],
[
-1.026718258857727,
-0.23254410922527313,
-1.1537833213806152
]
]
| null | [
[
76.40569305419922,
-1.8639099597930908,
-1.4087589979171753
],
[
-1.8639099597930908,
72.54188537597656,
2.0960938930511475
],
[
-1.4087589979171753,
2.0960938930511475,
73.05370330810547
]
]
| true | null | null | -45.683357 | null | 1.483571 | 2.848241 | {"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 | 2024-08-16T14:37:10 | 3314674448404499674359435759456628129202648203633516602880547065296041532286408436654477577138360536965045210315327088029971181119016329698175595228351665 | PO_3314674448404499674359435 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter1_2_mp-998860_elastic_B222_dist03_1_4"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 12236403283658857489504014480902381850114275490592052112000599941771324194501710040912339541308873375675517895923989899405352453478628790700603331929372473 | CO_1223640328365885748950401 | 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
]
]
| [
[
0.2760629951953888,
7.972976207733154,
0.0988679975271225
],
[
0.26146599650382996,
7.918428897857666,
3.283402919769287
],
[
0.2695179879665375,
3.363708019256592,
0.027219999581575394
],
[
0.25356701016426086,
3.400331974029541,
3.280935049057007
],
[
3.145137071609497,
8.09963321685791,
0.11739599704742432
],
[
3.109070062637329,
8.076725959777832,
3.2521700859069824
],
[
3.2398018836975098,
3.3497469425201416,
0.06707199662923813
],
[
3.2397139072418213,
3.3995280265808105,
3.2396860122680664
],
[
1.675238013267517,
1.5853090286254883,
1.6973530054092407
],
[
1.6988699436187744,
1.5616430044174194,
4.865326881408691
],
[
1.7442530393600464,
5.217990875244141,
1.6178200244903564
],
[
1.775508999824524,
5.1726508140563965,
4.887197971343994
],
[
4.653165817260742,
1.5459530353546143,
1.6939489841461182
],
[
4.6198649406433105,
1.5065820217132568,
4.87412691116333
],
[
4.673647880554199,
5.395390033721924,
1.6304199695587158
],
[
4.654110908508301,
5.380641937255859,
4.906942844390869
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3421149103158038740877635850504116875763520561575386711862628968965824963987534837320423029556001615496460387837388056228775996669330101070718437126189180 | 1 | VASP | DFT-PBE | null | [
[
-0.13942818343639374,
-0.495025634765625,
-0.022202100604772568
],
[
-0.1703912317752838,
-0.4805664122104645,
0.006830209866166115
],
[
-0.1771545261144638,
0.25693413615226746,
0.0021343498956412077
],
[
-0.1297379732131958,
0.3171657919883728,
0.03280096873641014
],
[
0.07249581813812256,
-0.6288735270500183,
-0.01351844985038042
],
[
0.1671847105026245,
-0.6695603728294373,
-0.0035900899674743414
],
[
0.028770320117473602,
0.19664281606674194,
-0.019243599846959114
],
[
0.03002632036805153,
0.21800164878368378,
0.057678211480379105
],
[
-0.014137480407953262,
-0.18184451758861542,
-0.014098400250077248
],
[
-0.036649640649557114,
-0.19592654705047607,
0.0009715399937704206
],
[
-0.019215060397982597,
0.6378406286239624,
0.009208960458636284
],
[
-0.06809037923812866,
0.6535884737968445,
0.005305849947035313
],
[
0.12384341657161713,
-0.30697518587112427,
0.009506589733064175
],
[
0.16679398715496063,
-0.2518509030342102,
-0.03298075869679451
],
[
0.059498660266399384,
0.481164813041687,
-0.007331740111112595
],
[
0.10619951039552689,
0.44926995038986206,
-0.011455760337412357
]
]
| null | [
[
-12.96602725982666,
-0.3175860047340393,
-0.04266799986362457
],
[
-0.3175860047340393,
-9.175021171569824,
0.466185986995697
],
[
-0.04266799986362457,
0.466185986995697,
-13.910566329956055
]
]
| true | null | null | -57.143364 | null | 0.418175 | 0.690127 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:40:58 | 6331340155436758386709980784964752429170039550075942445342863076306609526968718934558790203584556538101652241121089202513996577774306494137449798355384754 | PO_6331340155436758386709980 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T240_2_mp-998860_elastic_6"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 2032231014656855401776438892381728798885219888374396690871715945276177096109733575407987891224317624537270277250256957701203447352386046089410266030066474 | CO_2032231014656855401776438 | 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
]
]
| [
[
0.05062299966812134,
0.10291799902915955,
4.657657146453857
],
[
0.16313700377941132,
-0.02759999968111515,
13.970431327819824
],
[
1.3872230052947998,
2.5799219608306885,
4.760297775268555
],
[
1.4514390230178833,
2.536983013153076,
14.054277420043945
],
[
1.4845060110092163,
-2.426085948944092,
4.648287773132324
],
[
1.518839955329895,
-2.379987955093384,
14.015848159790039
],
[
2.8933980464935303,
0.05567200109362602,
4.73775577545166
],
[
2.785598039627075,
0.011932999826967716,
13.98727798461914
],
[
1.4741159677505493,
-0.758467972278595,
7.011632919311523
],
[
1.4794379472732544,
-0.8942970037460327,
16.350000381469727
],
[
2.8844099044799805,
1.7074309587478638,
7.056356906890869
],
[
2.9405910968780518,
1.7643909454345703,
16.328184127807617
],
[
2.9766550064086914,
-3.2851550579071045,
6.9528489112854
],
[
2.9372189044952393,
-3.24863600730896,
16.327184677124023
],
[
4.354956150054932,
-0.8282899856567383,
6.994101047515869
],
[
4.290665149688721,
-0.6995949745178223,
16.34491729736328
],
[
0.04742100089788437,
0.06011499837040901,
18.48958396911621
],
[
0.11722999811172485,
-0.05463000014424324,
9.421521186828613
],
[
1.4315309524536133,
2.513638973236084,
0.046702999621629715
],
[
1.5792759656906128,
2.4198191165924072,
9.442360877990723
],
[
1.4172810316085815,
-2.4134020805358887,
0.07620300352573395
],
[
1.4725069999694824,
-2.3870129585266113,
9.349344253540039
],
[
2.863938093185425,
0.0445530004799366,
0.07485400140285492
],
[
2.8591148853302,
0.10346399992704391,
9.329952239990234
],
[
1.382662057876587,
0.9532489776611328,
2.335866928100586
],
[
1.5513230562210083,
0.9546710252761841,
11.594230651855469
],
[
2.942539930343628,
3.354408025741577,
2.389686107635498
],
[
2.955019950866699,
3.3860979080200195,
11.650579452514648
],
[
2.9130990505218506,
-1.599403977394104,
2.369710922241211
],
[
2.8807380199432373,
-1.6317989826202393,
11.7194185256958
],
[
4.31361198425293,
0.8804900050163269,
2.3799118995666504
],
[
4.306996822357178,
0.9414100050926208,
11.671516418457031
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8547336590125441468557748438198316933300262027840512016424608685057146391306355579793745788940390537397873384603531492093204573587987888581915148651128125 | 1 | VASP | DFT-PBE | null | [
[
2.210635185241699,
-0.11423884332180023,
0.2216482162475586
],
[
0.11807622015476227,
0.19298076629638672,
-0.12245427817106247
],
[
0.7281224131584167,
-0.03734486177563667,
-1.0440531969070435
],
[
0.313803493976593,
0.13777406513690948,
-0.568489134311676
],
[
0.0876273512840271,
-0.07739997655153275,
0.4927762448787689
],
[
-0.011740789748728275,
-0.8048803806304932,
0.11092474311590195
],
[
-1.9215866327285767,
0.08092620223760605,
-0.16935257613658905
],
[
0.17291730642318726,
0.37348824739456177,
0.067099429666996
],
[
2.232326030731201,
-0.17066003382205963,
-0.02622218057513237
],
[
1.5288113355636597,
0.054995689541101456,
-0.023845890536904335
],
[
0.326813668012619,
0.47430503368377686,
-0.12290310114622116
],
[
0.08546579629182816,
0.3454325497150421,
0.03582292050123215
],
[
-0.8162864446640015,
0.16671070456504822,
1.1316745281219482
],
[
-0.46733590960502625,
-0.029992830008268356,
0.18143224716186523
],
[
-2.542076826095581,
-0.28184443712234497,
0.143624410033226
],
[
-2.143737316131592,
-0.4514540731906891,
-0.7994284629821777
],
[
1.9681370258331299,
0.4038255512714386,
0.884063720703125
],
[
0.9086143374443054,
-0.018159540370106697,
-0.0784582570195198
],
[
0.2513701617717743,
0.32976117730140686,
0.28147441148757935
],
[
-0.3664156198501587,
0.9938156604766846,
-0.5825182795524597
],
[
0.24333128333091736,
-0.32723477482795715,
-0.28708863258361816
],
[
0.47612982988357544,
-0.5082806944847107,
-0.41867345571517944
],
[
-1.5778608322143555,
0.02156570926308632,
0.06077013909816742
],
[
-0.5578120946884155,
-0.4487248659133911,
-0.1056021973490715
],
[
2.971219539642334,
0.057629428803920746,
0.09226500242948532
],
[
0.9488626718521118,
-0.17252092063426971,
0.6589725017547607
],
[
-0.6332210898399353,
-0.06877698004245758,
-0.025598250329494476
],
[
-0.4885213077068329,
0.16731642186641693,
0.3607161045074463
],
[
0.16920387744903564,
-0.39175355434417725,
0.026997460052371025
],
[
0.34075143933296204,
-0.2906785011291504,
-0.225113183259964
],
[
-3.206542730331421,
0.2270674854516983,
-0.3568001687526703
],
[
-1.3490488529205322,
0.16636575758457184,
0.20630376040935516
]
]
| null | [
[
18.27927017211914,
-0.4926379919052124,
-0.8299199938774109
],
[
-0.4926379919052124,
-12.633562088012695,
0.030890999361872673
],
[
-0.8299199938774109,
0.030890999361872673,
0.9607409834861755
]
]
| true | null | null | -110.644562 | null | 1.218147 | 3.234313 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:38:43 | 4913992926968310042633568329758066206322823641899420908195181026027420689117807844011868768566306144283420663349074050831342561334036426272894978619570662 | PO_4913992926968310042633568 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T960_1_mp-1183144_elastic_19"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 2805919823077443449173122861818386833960608606687077910303247518195595738171766441976726302533212444322991016106878216265523901239920152312013712735859421 | CO_2805919823077443449173122 | 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
]
]
| [
[
0.11311700195074081,
0.12572899460792542,
4.728515148162842
],
[
0.11466199904680252,
0.002920999890193343,
13.967543601989746
],
[
1.4969359636306763,
2.5761849880218506,
4.728593826293945
],
[
1.5228760242462158,
2.5714569091796875,
14.014535903930664
],
[
1.4795310497283936,
-2.4375619888305664,
4.6617021560668945
],
[
1.4847359657287598,
-2.3923189640045166,
13.970367431640625
],
[
2.874908924102783,
0.05826399847865105,
4.6925201416015625
],
[
2.8088910579681396,
0.004151000175625086,
14.008977890014648
],
[
1.525521993637085,
-0.7806249856948853,
6.994808197021484
],
[
1.5062650442123413,
-0.8531960248947144,
16.289743423461914
],
[
2.8640389442443848,
1.6718660593032837,
7.04046106338501
],
[
2.9509658813476562,
1.7468550205230713,
16.288209915161133
],
[
2.941678047180176,
-3.2568869590759277,
6.963164806365967
],
[
2.9286201000213623,
-3.293401002883911,
16.295385360717773
],
[
4.295166969299316,
-0.7595679759979248,
7.044006824493408
],
[
4.282865047454834,
-0.7163879871368408,
16.332408905029297
],
[
0.09365200251340866,
0.08111999928951263,
18.581398010253906
],
[
0.07474400103092194,
0.016339000314474106,
9.425383567810059
],
[
1.398026943206787,
2.528028964996338,
0.09008599817752838
],
[
1.4762760400772095,
2.4626829624176025,
9.344941139221191
],
[
1.403512954711914,
-2.4284560680389404,
0.069193996489048
],
[
1.4726569652557373,
-2.4442310333251953,
9.327695846557617
],
[
2.850503921508789,
-0.023079000413417816,
0.023914000019431114
],
[
2.8171920776367188,
0.05595200136303902,
9.327367782592773
],
[
1.485008955001831,
0.8881239891052246,
2.321269989013672
],
[
1.5425870418548584,
0.9496279954910278,
11.645057678222656
],
[
2.9223320484161377,
3.3153250217437744,
2.416153907775879
],
[
2.889928102493286,
3.387769937515259,
11.683943748474121
],
[
2.879457950592041,
-1.6526850461959839,
2.424501895904541
],
[
2.9338788986206055,
-1.5885570049285889,
11.72752857208252
],
[
4.264784812927246,
0.8534349799156189,
2.425278902053833
],
[
4.327078819274902,
0.9384940266609192,
11.68055534362793
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2875594388390440034378886090738148132913919727234369485645918330522327889518449101514381388390415771038153038623149000446741832782331156911048426471747161 | 1 | VASP | DFT-PBE | null | [
[
1.4005340337753296,
-0.004278489854186773,
0.11093586683273315
],
[
0.7543146014213562,
0.15490101277828217,
-0.033588308840990067
],
[
0.267875611782074,
0.1476324051618576,
-0.5322772860527039
],
[
0.0920880064368248,
0.10652157664299011,
-0.35640382766723633
],
[
0.1636778712272644,
-0.1356343775987625,
0.5319803357124329
],
[
0.18582814931869507,
-0.6080200672149658,
0.2799108326435089
],
[
-1.125734806060791,
-0.04471784830093384,
0.004668919835239649
],
[
-0.38023996353149414,
0.319637656211853,
-0.058649029582738876
],
[
1.0017166137695312,
-0.29643478989601135,
0.04367053136229515
],
[
1.134114146232605,
-0.07907421141862869,
0.14413957297801971
],
[
0.29835453629493713,
0.6275520324707031,
-0.07596095651388168
],
[
0.04948081076145172,
0.4293389320373535,
0.16562238335609436
],
[
-0.5599507093429565,
0.0032482200767844915,
0.41088366508483887
],
[
-0.4416915774345398,
-0.004816799890249968,
0.16300055384635925
],
[
-1.3939461708068848,
-0.3183523118495941,
0.010628709569573402
],
[
-1.5530140399932861,
-0.41684556007385254,
-0.26567938923835754
],
[
1.251572847366333,
0.1387253850698471,
0.29889771342277527
],
[
1.1802581548690796,
-0.21325089037418365,
-0.16361114382743835
],
[
0.2967013120651245,
0.36285400390625,
0.08338163793087006
],
[
0.0007502399967052042,
0.5640130043029785,
0.05626200884580612
],
[
0.16178171336650848,
-0.3457740545272827,
-0.2735602855682373
],
[
0.20496582984924316,
-0.3030661642551422,
-0.1819256842136383
],
[
-1.0198943614959717,
0.08924835920333862,
0.15757958590984344
],
[
-0.7407218813896179,
-0.14460529386997223,
0.11664071679115295
],
[
1.2242586612701416,
0.048108238726854324,
0.17075398564338684
],
[
1.2110565900802612,
-0.03303731977939606,
0.23778508603572845
],
[
-0.512535572052002,
0.06785400956869125,
-0.22693362832069397
],
[
-0.3300812244415283,
0.1748206913471222,
-0.16284507513046265
],
[
0.2469913363456726,
-0.40666088461875916,
-0.2019561529159546
],
[
0.16945338249206543,
-0.42645755410194397,
-0.25903481245040894
],
[
-1.4857434034347534,
0.18530037999153137,
-0.33820202946662903
],
[
-1.7521876096725464,
0.3612596392631531,
0.14393678307533264
]
]
| null | [
[
12.97845458984375,
0.16099099814891815,
-0.6460999846458435
],
[
0.16099099814891815,
-13.535991668701172,
-0.10880900174379349
],
[
-0.6460999846458435,
-0.10880900174379349,
-0.6620519757270813
]
]
| true | null | null | -111.712669 | null | 0.865261 | 1.794822 | {"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 | 2024-08-16T15:08:06 | 12422522568375916707294300518986982870365283459507578681987157666893574794830240055100644762123635541369968689012913969147999272931242063545991533821759512 | PO_1242252256837591670729430 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T240_1_mp-1183144_elastic_17"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 2431272675527807616568152185403174717756271320908623972838102413418778440124049911627498709747601178096597096276863570639971795078774534226664184474671340 | CO_2431272675527807616568152 | 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
]
]
| [
[
7.263925075531006,
1.6280380487442017,
24.018701553344727
],
[
6.856166839599609,
2.5019218921661377,
14.424471855163574
],
[
6.984900951385498,
3.3970859050750732,
1.216478943824768
],
[
0.16445200145244598,
6.510223865509033,
16.416614532470703
],
[
3.587757110595703,
1.3003720045089722,
4.199438095092773
],
[
0.3825010061264038,
1.5590540170669556,
16.621171951293945
],
[
2.3141000270843506,
6.534148216247559,
22.397695541381836
],
[
2.847264051437378,
7.757890224456787,
15.887940406799316
],
[
0.22196100652217865,
0.9296320080757141,
1.9511539936065674
],
[
3.106158971786499,
0.2552179992198944,
16.184253692626953
],
[
2.6039810180664062,
2.284691095352173,
1.1441680192947388
],
[
1.6220899820327759,
4.439637184143066,
14.581219673156738
],
[
5.636582851409912,
2.5791258811950684,
6.532409191131592
],
[
5.865767955780029,
0.35951998829841614,
17.119937896728516
],
[
4.483302116394043,
3.6128110885620117,
3.1102240085601807
],
[
6.837693214416504,
5.167416095733643,
14.072848320007324
],
[
2.080648899078369,
2.0688750743865967,
22.95768928527832
],
[
1.4220949411392212,
1.5203700065612793,
14.317092895507812
],
[
0.7467880249023438,
4.327582836151123,
21.999103546142578
],
[
0.9301120042800903,
7.067409992218018,
13.855737686157227
],
[
6.590459823608398,
2.054197072982788,
3.84028697013855
],
[
4.3407697677612305,
3.8454270362854004,
15.24267578125
],
[
5.2123942375183105,
1.1774319410324097,
1.6114059686660767
],
[
7.422904014587402,
8.430370330810547,
18.493803024291992
],
[
1.1527290344238281,
1.2726249694824219,
5.540151119232178
],
[
5.293125152587891,
0.3207780122756958,
19.996339797973633
],
[
1.2735780477523804,
2.985605001449585,
3.487844944000244
],
[
6.542512893676758,
3.8207859992980957,
16.750165939331055
],
[
1.495257019996643,
10.02624225616455,
24.39238739013672
],
[
4.546292781829834,
8.163578987121582,
18.02808952331543
],
[
2.2662949562072754,
4.4125871658325195,
24.360719680786133
],
[
5.296412944793701,
6.333798885345459,
16.023345947265625
],
[
4.3701491355896,
1.5102230310440063,
13.829097747802734
],
[
0.7476109862327576,
9.856048583984375,
21.459386825561523
],
[
0.37895798683166504,
3.5603809356689453,
10.928282737731934
],
[
4.642667770385742,
2.754404067993164,
24.0374698638916
],
[
4.3837890625,
1.2203799486160278,
10.822735786437988
],
[
6.074720859527588,
8.140722274780273,
20.921649932861328
],
[
6.596120834350586,
1.7316659688949585,
9.344438552856445
],
[
6.082502841949463,
2.601830005645752,
21.690534591674805
],
[
1.6331210136413574,
1.1986500024795532,
10.043924331665039
],
[
7.785254001617432,
1.1506890058517456,
19.479177474975586
],
[
5.566030979156494,
3.5065579414367676,
11.987092971801758
],
[
0.6343079805374146,
6.44740104675293,
20.05962371826172
],
[
2.726501941680908,
3.125201940536499,
12.189942359924316
],
[
3.422840118408203,
4.127079963684082,
21.840696334838867
],
[
5.421638011932373,
8.976126670837402,
14.874883651733398
],
[
6.156123161315918,
6.113851070404053,
18.740474700927734
],
[
3.2702391147613525,
1.0472660064697266,
7.431351184844971
],
[
1.9410350322723389,
9.711983680725098,
18.566593170166016
],
[
0.9357579946517944,
2.834343910217285,
7.807338237762451
],
[
7.6801347732543945,
3.8714210987091064,
19.404802322387695
],
[
3.0523300170898438,
3.4168789386749268,
6.005443096160889
],
[
3.4162490367889404,
8.809819221496582,
20.899763107299805
],
[
3.681112051010132,
3.312113046646118,
8.937231063842773
],
[
4.8454389572143555,
3.7133030891418457,
19.326738357543945
],
[
0.45476099848747253,
9.287219047546387,
15.564094543457031
],
[
2.6324288845062256,
1.713636040687561,
20.523923873901367
],
[
2.8107659816741943,
9.429254531860352,
13.497329711914062
],
[
3.674015998840332,
6.287600994110107,
20.06804084777832
],
[
7.47245979309082,
1.0156890153884888,
12.158226013183594
],
[
4.569498062133789,
0.2912209928035736,
22.713245391845703
],
[
3.875092029571533,
6.260263919830322,
13.514339447021484
],
[
6.10143518447876,
5.3162689208984375,
21.390235900878906
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3821360559655967463813392847377425983943884656446102716355672908278184939016096333249974844535260937147174984617197692261198385171169796519432038344000158 | 1 | VASP | DFT-PBE | null | [
[
-0.07969093322753906,
-0.27152982354164124,
-0.2093369960784912
],
[
-0.22966699302196503,
-0.06608670204877853,
-0.19800877571105957
],
[
-0.1753670573234558,
0.49718034267425537,
0.5523733496665955
],
[
0.02489292062819004,
-0.07273560762405396,
0.3499678075313568
],
[
0.09702444076538086,
-0.13637879490852356,
0.022724080830812454
],
[
-0.04349280148744583,
0.16574686765670776,
1.033266305923462
],
[
-0.21369527280330658,
0.33956459164619446,
0.11009728163480759
],
[
-0.047265809029340744,
-0.26512154936790466,
0.011017929762601852
],
[
0.13067996501922607,
-0.31619200110435486,
-0.5609179735183716
],
[
0.16453492641448975,
0.1347741037607193,
0.11472655832767487
],
[
0.05589023977518082,
-0.42113885283470154,
0.38534292578697205
],
[
0.20461180806159973,
-0.13800111413002014,
-0.006839320063591003
],
[
0.027318639680743217,
-0.2732037603855133,
0.11041589081287384
],
[
-0.06324998289346695,
-0.039080049842596054,
0.21983903646469116
],
[
-0.15414020419120789,
0.05589938908815384,
-0.15673528611660004
],
[
-0.15293529629707336,
0.17608250677585602,
-0.33994972705841064
],
[
-0.2982840836048126,
-0.5143298506736755,
0.7577452063560486
],
[
0.8182480335235596,
-0.023488590493798256,
-0.9268523454666138
],
[
-0.6488620638847351,
-0.1958298534154892,
0.028849860653281212
],
[
0.42676472663879395,
0.2912968695163727,
-0.07256484031677246
],
[
0.035902898758649826,
-0.024640219286084175,
0.5419774651527405
],
[
-0.4097575545310974,
0.03206174820661545,
-0.25331684947013855
],
[
-0.23151470720767975,
-0.07816378772258759,
-0.03765681013464928
],
[
0.10671812295913696,
0.5371925830841064,
-0.3844938576221466
],
[
0.014108560048043728,
0.021080300211906433,
0.055701348930597305
],
[
-0.26432526111602783,
0.48550912737846375,
-0.4584091603755951
],
[
0.3786759674549103,
0.1465020626783371,
-0.2161620855331421
],
[
0.13677167892456055,
0.2769658863544464,
0.6883226037025452
],
[
-0.04595544934272766,
0.2924301326274872,
-0.013696650043129921
],
[
-0.22361664474010468,
0.5062352418899536,
0.29788345098495483
],
[
-0.13225382566452026,
0.4640389084815979,
-0.1709606945514679
],
[
-0.23088283836841583,
0.09031906723976135,
-0.022675110027194023
],
[
-0.01662231981754303,
-0.454081654548645,
-0.1589139848947525
],
[
0.11347101628780365,
-0.4081813395023346,
0.4464113116264343
],
[
-0.17198292911052704,
0.0025452300906181335,
0.0041877799667418
],
[
0.11432646960020065,
0.15699175000190735,
0.2857705056667328
],
[
-0.20650039613246918,
-0.045179251581430435,
0.23327118158340454
],
[
0.38998037576675415,
-0.3837105929851532,
0.12321648001670837
],
[
0.08792061358690262,
0.33679601550102234,
-0.03137454017996788
],
[
0.19517795741558075,
-0.12966933846473694,
-0.31457799673080444
],
[
0.2844056189060211,
0.1455877274274826,
-0.03139366954565048
],
[
0.06585033982992172,
0.3274407386779785,
-0.5165730714797974
],
[
0.22672617435455322,
0.14438773691654205,
0.14550702273845673
],
[
0.5707753300666809,
0.12097316235303879,
0.33024823665618896
],
[
0.00011670000094454736,
0.08587998896837234,
-0.010828720405697823
],
[
0.9807668328285217,
-0.09550467133522034,
-0.31086084246635437
],
[
-0.1527138352394104,
0.09250377863645554,
-0.09096171706914902
],
[
-0.17846602201461792,
-0.3457399606704712,
-0.5352731347084045
],
[
-0.1438136249780655,
-0.37769854068756104,
-0.13347746431827545
],
[
0.37122586369514465,
0.036820441484451294,
0.03220079094171524
],
[
-0.038304951041936874,
-0.061180781573057175,
0.2851879894733429
],
[
0.020995790138840675,
-0.14699457585811615,
-0.14790432155132294
],
[
-0.06809256970882416,
0.39206209778785706,
-0.21842780709266663
],
[
-0.6585885882377625,
0.19140009582042694,
0.12138082087039948
],
[
-0.09374847263097763,
-0.072479747235775,
-0.022212160751223564
],
[
-0.2733665108680725,
-0.3250592052936554,
0.004923440050333738
],
[
-0.3690929710865021,
-0.21745115518569946,
-0.05243292078375816
],
[
0.4868182837963104,
-0.31982097029685974,
-0.9995989203453064
],
[
-0.072470523416996,
-0.24818778038024902,
0.10379374027252197
],
[
0.06295250356197357,
-0.3086983561515808,
-0.32938656210899353
],
[
-0.1276167780160904,
0.014486679807305336,
-0.11366903781890869
],
[
-0.14682573080062866,
0.16408705711364746,
0.12371604144573212
],
[
-0.15668974816799164,
-0.16403043270111084,
0.3779715895652771
],
[
-0.07389111071825027,
0.21486042439937592,
0.1483755111694336
]
]
| null | [
[
-49.01601791381836,
-0.22065800428390503,
0.5584629774093628
],
[
-0.22065800428390503,
-26.881614685058594,
-1.0479110479354858
],
[
0.5584629774093628,
-1.0479110479354858,
-49.017486572265625
]
]
| true | null | null | -209.373962 | null | 0.455928 | 1.236583 | {"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 | 2024-08-16T15:42:26 | 7870371679021029615782014557656707893485854431630246050793849610534719095615854227941324382733648669622699859107193166196446257788742434218253849542879984 | PO_7870371679021029615782014 | {"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_4"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 7340067079760333734211334555045087173545813422343615456095441249329820293878483402174531472835364703611318566627501971261403630864731672307143078442682531 | CO_7340067079760333734211334 | 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
]
]
| [
[
0.2957260012626648,
0.3428190052509308,
0.03413800150156021
],
[
0.37958401441574097,
0.33208900690078735,
4.065853118896484
],
[
0.21289199590682983,
4.104850769042969,
0.049525998532772064
],
[
0.24587899446487427,
4.094357013702393,
4.1278910636901855
],
[
4.063528060913086,
0.24724900722503662,
0.06088799983263016
],
[
4.081843852996826,
0.2969200015068054,
4.067576885223389
],
[
4.0564188957214355,
4.09383487701416,
0.08246900141239166
],
[
4.02785587310791,
4.054724216461182,
4.1284332275390625
],
[
0.20416900515556335,
2.070763111114502,
2.0655460357666016
],
[
0.21038199961185455,
2.027956962585449,
6.116034030914307
],
[
0.30472099781036377,
5.7911200523376465,
2.075395107269287
],
[
0.33177000284194946,
5.853776931762695,
6.123500823974609
],
[
4.055929183959961,
2.062061071395874,
2.001063108444214
],
[
4.064501762390137,
2.112243890762329,
6.095297813415527
],
[
4.0806450843811035,
5.8848161697387695,
2.0736589431762695
],
[
4.054627895355225,
5.9797258377075195,
6.134395122528076
],
[
2.0835459232330322,
0.19506999850273132,
2.005815029144287
],
[
2.0949039459228516,
0.2102230042219162,
6.161643981933594
],
[
2.013782024383545,
4.017374038696289,
2.087425947189331
],
[
2.14878511428833,
4.017469882965088,
6.145195960998535
],
[
5.816921234130859,
0.30557501316070557,
2.0663340091705322
],
[
5.817447185516357,
0.32466599345207214,
6.0759501457214355
],
[
5.900324821472168,
4.0152177810668945,
2.079379081726074
],
[
5.888519763946533,
4.089827060699463,
6.091973781585693
],
[
1.999277949333191,
2.1539530754089355,
0.00762300007045269
],
[
2.110905885696411,
2.1376121044158936,
4.029294967651367
],
[
2.099821090698242,
5.8853302001953125,
0.06605300307273865
],
[
2.135668992996216,
5.931665897369385,
4.104997158050537
],
[
5.898749828338623,
2.1387670040130615,
0.05591300129890442
],
[
5.919672966003418,
2.1239941120147705,
4.100269794464111
],
[
5.815014839172363,
5.83669900894165,
0.05892400071024895
],
[
5.8249311447143555,
5.839254856109619,
4.08106803894043
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3309286962480206120106049593795253487696521231568023711235747908005840857779993796337702703448535812975314374113961503990214547469568768546830414406712094 | 1 | VASP | DFT-PBE | null | [
[
-0.3468504846096039,
-0.7676168084144592,
0.20423099398612976
],
[
-0.7233090996742249,
-0.368147075176239,
0.07136791944503784
],
[
0.9004659056663513,
-0.9510277509689331,
-0.1580754518508911
],
[
0.9699591398239136,
-0.8657134175300598,
0.006844489835202694
],
[
-0.8864132165908813,
1.0764954090118408,
-0.08285318315029144
],
[
-0.9550210237503052,
0.6548375487327576,
0.0011785300448536873
],
[
-0.893162727355957,
-1.0740562677383423,
-0.13586410880088806
],
[
-0.5506777763366699,
-0.630918025970459,
-0.2496480792760849
],
[
1.1298702955245972,
0.6577370762825012,
0.016567189246416092
],
[
1.1346770524978638,
1.4078543186187744,
-0.24929854273796082
],
[
-0.4350767135620117,
0.7685948610305786,
0.05315054953098297
],
[
-0.3812471032142639,
-0.022853849455714226,
-0.10315214842557907
],
[
-1.0270171165466309,
1.050000548362732,
0.2598266899585724
],
[
-0.859792947769165,
0.610110342502594,
0.17919045686721802
],
[
-1.0351738929748535,
-0.8757040500640869,
0.16643474996089935
],
[
-0.6979525089263916,
-1.4448193311691284,
-0.23870062828063965
],
[
0.756193220615387,
1.21052885055542,
0.2941300868988037
],
[
0.7690069079399109,
1.4628010988235474,
-0.3217906057834625
],
[
1.3210222721099854,
-0.6285479068756104,
-0.08984290063381195
],
[
0.2350674569606781,
-0.3566589951515198,
-0.1967105269432068
],
[
0.5798380374908447,
-0.3245096206665039,
0.02783018909394741
],
[
0.4204442799091339,
-0.392143577337265,
0.16205939650535583
],
[
-0.9140544533729553,
-0.49627310037612915,
0.136305034160614
],
[
-0.7384230494499207,
-0.7800816297531128,
0.20412567257881165
],
[
1.3133306503295898,
0.4730389416217804,
0.27328726649284363
],
[
0.6371710896492004,
0.43931785225868225,
0.27302584052085876
],
[
0.5685440301895142,
-0.8011881113052368,
-0.05153854936361313
],
[
0.637273907661438,
-0.9947855472564697,
-0.06801103800535202
],
[
-0.8949515223503113,
0.479282945394516,
-0.20304226875305176
],
[
-0.791350245475769,
0.5717624425888062,
-0.15548363327980042
],
[
0.46729713678359985,
0.5170643329620361,
-0.07416950166225433
],
[
0.29035618901252747,
0.3956582546234131,
0.048581209033727646
]
]
| null | [
[
82.54981994628906,
0.7012509703636169,
-0.013055000454187393
],
[
0.7012509703636169,
83.73030090332031,
0.22456300258636475
],
[
-0.013055000454187393,
0.22456300258636475,
40.08904266357422
]
]
| true | null | null | -111.175423 | null | 1.100167 | 1.825293 | {"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 | 2024-08-16T14:45:40 | 12729535494420847357315285174069120551347359117981019070966179015428911925428930861031937189287105137764104775861954614484601983357071798004418926091591153 | PO_1272953549442084735731528 | {"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_8"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 4985043818051714735734504249394529804213452568823595421635390978827686490608701223266084905086824258723868533333597270239062588297443438154820801141520157 | CO_4985043818051714735734504 | 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
]
]
| [
[
0.23893499374389648,
0.430402010679245,
0.3833889961242676
],
[
0.14821399748325348,
0.46314799785614014,
4.185327053070068
],
[
0.2367590069770813,
4.026022911071777,
7.575112819671631
],
[
0.21299399435520172,
4.012213230133057,
4.05557107925415
],
[
4.051279067993164,
0.46594101190567017,
0.25503700971603394
],
[
4.098336219787598,
0.540103018283844,
4.2082390785217285
],
[
4.054572105407715,
4.045734882354736,
7.578977108001709
],
[
4.08319616317749,
4.061106204986572,
4.046219825744629
],
[
0.19549299776554108,
2.159773111343384,
2.088884115219116
],
[
0.26277801394462585,
2.113245964050293,
5.913276195526123
],
[
0.2095469981431961,
5.691530227661133,
1.9556020498275757
],
[
0.2657720148563385,
5.712817192077637,
5.815060138702393
],
[
4.076756954193115,
2.1062300205230713,
2.076709032058716
],
[
4.067033767700195,
2.1626620292663574,
5.9764790534973145
],
[
4.068950176239014,
5.655632019042969,
1.994426965713501
],
[
4.083125114440918,
5.731194019317627,
5.875345230102539
],
[
2.10703706741333,
0.483242005109787,
2.1731998920440674
],
[
2.0511550903320312,
0.2797830104827881,
6.2378058433532715
],
[
2.078917980194092,
4.0797858238220215,
2.080578088760376
],
[
2.121882915496826,
3.9798219203948975,
5.970961093902588
],
[
5.912344932556152,
0.463795006275177,
2.220576047897339
],
[
5.899346828460693,
0.3369320034980774,
6.149965763092041
],
[
5.959050178527832,
4.029438018798828,
2.0664150714874268
],
[
5.899012088775635,
3.993191957473755,
5.888245105743408
],
[
2.104491949081421,
2.1507179737091064,
7.577155113220215
],
[
2.073293924331665,
2.1310760974884033,
4.070878028869629
],
[
2.110809087753296,
5.838748931884766,
7.291399002075195
],
[
2.066946029663086,
5.618941783905029,
4.037892818450928
],
[
5.926156044006348,
2.162623882293701,
7.604042053222656
],
[
5.951587200164795,
2.166872024536133,
4.079906940460205
],
[
5.918882846832275,
5.795310020446777,
7.39515495300293
],
[
6.031858921051025,
5.706427097320557,
3.941694974899292
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3209978833987179340863144583691783583480760234824529718832049683416322146586862904207981167961533386494229920924305984853711614348657212577004890190293126 | 1 | VASP | DFT-PBE | null | [
[
0.9744943976402283,
0.8951557874679565,
2.9055893421173096
],
[
1.8430042266845703,
0.4073374569416046,
0.31606313586235046
],
[
1.6412732601165771,
-1.200052261352539,
0.8916369676589966
],
[
2.1416990756988525,
-1.9101166725158691,
-0.8967728018760681
],
[
-0.6376675367355347,
0.54796302318573,
3.0870766639709473
],
[
-0.8769112229347229,
0.6295686960220337,
0.04754113033413887
],
[
-0.5332079529762268,
-1.2915878295898438,
1.3115723133087158
],
[
-0.5890462398529053,
-1.2596421241760254,
-0.8422564268112183
],
[
2.197615623474121,
1.236777901649475,
1.2142311334609985
],
[
1.252681016921997,
1.153641700744629,
-0.719016432762146
],
[
1.7415071725845337,
-0.25964948534965515,
-0.5149322748184204
],
[
1.0598256587982178,
-0.9903050065040588,
-2.596527099609375
],
[
-0.8124521374702454,
1.5735422372817993,
1.1088318824768066
],
[
-0.7987028360366821,
1.160990834236145,
-1.7386587858200073
],
[
-0.4639016389846802,
-0.7250035405158997,
0.07917098701000214
],
[
-0.5212755799293518,
-0.5972310304641724,
-3.079101085662842
],
[
0.497091144323349,
0.9854723811149597,
1.0797001123428345
],
[
0.6350618600845337,
1.3984358310699463,
-0.4808804392814636
],
[
0.7584190368652344,
-1.288702368736267,
-0.1072823777794838
],
[
0.52348393201828,
-1.5026520490646362,
-2.4348225593566895
],
[
-1.6366848945617676,
1.0996884107589722,
1.2032417058944702
],
[
-0.8703022003173828,
1.6010195016860962,
-0.5408312082290649
],
[
-2.261615514755249,
-1.382480502128601,
0.4723106622695923
],
[
-1.2193504571914673,
-1.232483148574829,
-1.5172926187515259
],
[
0.5107523202896118,
1.4557205438613892,
2.2917792797088623
],
[
0.7722755074501038,
0.669411301612854,
-0.009534879587590694
],
[
0.6540515422821045,
-1.0876901149749756,
0.39774876832962036
],
[
0.8395183682441711,
-0.571578323841095,
-1.1624165773391724
],
[
-1.5126351118087769,
1.4417952299118042,
1.617576241493225
],
[
-2.132805109024048,
1.3582080602645874,
-0.37163135409355164
],
[
-1.0958431959152222,
-1.4896478652954102,
0.29493945837020874
],
[
-2.080317974090576,
-0.8259217143058777,
-1.307043194770813
]
]
| null | [
[
118.55804443359375,
-2.4734408855438232,
-0.26539599895477295
],
[
-2.4734408855438232,
174.1544952392578,
35.94627380371094
],
[
-0.26539599895477295,
35.94627380371094,
123.79474639892578
]
]
| true | null | null | -92.005302 | null | 2.158517 | 3.19952 | {"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 | 2024-08-16T15:23:47 | 10456327150376230452089599381352949590932062531188975445996402298038165271544382446912530689259776554876721988374269953029018419189493271648386111868219015 | PO_1045632715037623045208959 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T240_0_mp-134_elastic_9"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 12570896983979559949043952767540731134555026729905310596364941758705487950473429104223011881569257177743869486670275311140442686454957434373073157091977871 | CO_1257089698397955994904395 | 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,
0,
32.186431884765625
]
]
| [
[
6.560702800750732,
2.949860095977783,
4.942934036254883
],
[
0.7753480076789856,
0.8341320157051086,
13.440183639526367
],
[
0.5908359885215759,
6.788863182067871,
7.103512763977051
],
[
6.464911937713623,
4.695102214813232,
15.551613807678223
],
[
4.5538859367370605,
3.0307021141052246,
7.117997169494629
],
[
2.5829529762268066,
0.8318840265274048,
15.60140609741211
],
[
2.6792960166931152,
6.8244709968566895,
5.035953044891357
],
[
4.635697841644287,
4.7719221115112305,
13.574593544006348
],
[
2.7087059020996094,
0.8947259783744812,
7.206992149353027
],
[
2.822885036468506,
6.814165115356445,
13.44159984588623
],
[
0.5579019784927368,
5.0154571533203125,
4.868391036987305
],
[
0.5147830247879028,
2.8203930854797363,
15.451224327087402
],
[
4.522449970245361,
0.9654750227928162,
5.110592842102051
],
[
4.559256076812744,
6.681520938873291,
15.569026947021484
],
[
6.619846820831299,
4.917788982391357,
7.088321208953857
],
[
6.740869045257568,
2.904758930206299,
13.260455131530762
],
[
2.698148012161255,
2.952367067337036,
5.0814971923828125
],
[
2.567491054534912,
2.8093700408935547,
13.474302291870117
],
[
0.7533829808235168,
0.99201500415802,
5.053430080413818
],
[
0.6865379810333252,
4.96500301361084,
13.433424949645996
],
[
4.532803058624268,
4.903045177459717,
5.181436061859131
],
[
4.664169788360596,
0.9546020030975342,
13.456663131713867
],
[
6.568178176879883,
6.832702159881592,
5.156588077545166
],
[
6.539958953857422,
6.90994119644165,
13.353602409362793
],
[
6.5868730545043945,
1.093230962753296,
7.021405220031738
],
[
0.5098860263824463,
6.777382850646973,
15.497090339660645
],
[
0.6113809943199158,
3.0028610229492188,
7.094662189483643
],
[
6.378125190734863,
0.8147590160369873,
15.583542823791504
],
[
4.715586185455322,
6.915996074676514,
7.055039882659912
],
[
2.468719005584717,
4.696938991546631,
15.570378303527832
],
[
2.540044069290161,
5.005593776702881,
7.117674827575684
],
[
4.462565898895264,
2.80924391746521,
15.564778327941895
],
[
0.7048709988594055,
0.9867870211601257,
9.132899284362793
],
[
2.3586409091949463,
0.6785119771957397,
19.607168197631836
],
[
2.807533025741577,
4.831200122833252,
11.378643035888672
],
[
2.477353096008301,
2.658850908279419,
17.593521118164062
],
[
6.5385308265686035,
0.9958230257034302,
11.331714630126953
],
[
6.358981132507324,
6.549285888671875,
17.628442764282227
],
[
4.603512763977051,
4.805936813354492,
9.239468574523926
],
[
6.367063045501709,
4.66811990737915,
19.900514602661133
],
[
6.672515869140625,
2.9510109424591064,
9.219030380249023
],
[
0.4116150140762329,
0.7969710230827332,
17.568994522094727
],
[
0.7612860202789307,
6.8682541847229,
11.349225044250488
],
[
0.4255389869213104,
6.512070178985596,
19.81995391845703
],
[
4.64462423324585,
2.9401700496673584,
11.405550956726074
],
[
4.440875053405762,
2.622920036315918,
19.70050811767578
],
[
2.682276964187622,
6.804403781890869,
9.17236042022705
],
[
4.351966857910156,
4.703625202178955,
17.747146606445312
],
[
6.690879821777344,
6.866038799285889,
9.182916641235352
],
[
2.371997117996216,
6.624537944793701,
17.69622802734375
],
[
0.7714139819145203,
4.8625807762146,
9.287200927734375
],
[
0.41427499055862427,
4.581371784210205,
17.561752319335938
],
[
4.6938557624816895,
1.0412709712982178,
9.153531074523926
],
[
4.354150772094727,
0.6982529759407043,
17.716312408447266
],
[
2.651865005493164,
2.8931610584259033,
9.263544082641602
],
[
6.360227108001709,
2.691304922103882,
17.572406768798828
],
[
2.794853925704956,
0.7961429953575134,
11.226658821105957
],
[
0.34367498755455017,
2.7150299549102783,
19.712997436523438
],
[
4.752367973327637,
6.8021650314331055,
11.228364944458008
],
[
2.400437116622925,
4.459695816040039,
19.75300407409668
],
[
0.7749320268630981,
2.759200096130371,
11.314431190490723
],
[
6.518685817718506,
0.5767530202865601,
19.660951614379883
],
[
6.697503089904785,
4.86419677734375,
11.273618698120117
],
[
4.284158229827881,
6.644171237945557,
19.82149887084961
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2257858796973036871098943479419499201217707421664443749354387431370919657940474622059477830445560304725171846038121880338555839931492671352123708137578356 | 1 | VASP | DFT-PBE | null | [
[
-0.003884210018441081,
0.0013530500000342727,
0.03080682083964348
],
[
-0.31191766262054443,
-0.08016829192638397,
-0.022277729585766792
],
[
0.3946464955806732,
0.7358620166778564,
0.14511126279830933
],
[
-0.00009903000318445265,
0.1844772845506668,
-0.1700121909379959
],
[
0.1408202201128006,
-0.31188127398490906,
0.3360045552253723
],
[
-0.16857081651687622,
-0.3623572587966919,
-0.3743574023246765
],
[
-0.30986112356185913,
0.2268458604812622,
-0.12155190110206604
],
[
0.003228219924494624,
-0.038768500089645386,
-0.3743849992752075
],
[
-0.3351493775844574,
0.20427964627742767,
-0.10494214296340942
],
[
-0.3395213186740875,
-0.060445960611104965,
-0.05019751936197281
],
[
0.38732248544692993,
-0.4574325680732727,
0.08370929956436157
],
[
0.10172011703252792,
-0.4456177055835724,
0.02961486019194126
],
[
0.30654627084732056,
0.049283020198345184,
-0.3279165029525757
],
[
-0.30969569087028503,
0.04642181098461151,
0.05386672168970108
],
[
-0.35431697964668274,
-0.3345699608325958,
0.3976876139640808
],
[
-0.35784396529197693,
-0.03082928992807865,
0.49414658546447754
],
[
-0.535579264163971,
0.05223894864320755,
-0.05619022995233536
],
[
0.2654115855693817,
0.21190083026885986,
-0.16700975596904755
],
[
-0.0926121175289154,
-0.11748349666595459,
0.030128130689263344
],
[
0.06228730082511902,
-0.2246122658252716,
-0.14486126601696014
],
[
0.3459269106388092,
0.026467230170965195,
-0.4930787682533264
],
[
-0.28281092643737793,
0.16740970313549042,
-0.05375773087143898
],
[
-0.10049919039011002,
0.5756235718727112,
-0.6700347065925598
],
[
0.14467282593250275,
-0.380900502204895,
0.1939488649368286
],
[
0.04924746975302696,
-0.2746472656726837,
0.29183828830718994
],
[
0.17062658071517944,
-0.05284155160188675,
0.13096429407596588
],
[
0.4987332224845886,
-0.11988289654254913,
-0.03634374961256981
],
[
0.2439812272787094,
0.06209981068968773,
-0.24649198353290558
],
[
-0.3590174615383148,
-0.09881153702735901,
0.7947090864181519
],
[
0.16073478758335114,
0.43605488538742065,
-0.02251140959560871
],
[
0.30729085206985474,
-0.4790775179862976,
0.10256420075893402
],
[
0.11203540116548538,
-0.051938220858573914,
-0.09422563016414642
],
[
-0.08576052635908127,
-0.3291677236557007,
0.14366036653518677
],
[
-0.2092301845550537,
0.28616055846214294,
0.4269541800022125
],
[
-0.6107322573661804,
0.18799465894699097,
0.09359913319349289
],
[
-0.20954462885856628,
0.27980583906173706,
0.08629009127616882
],
[
0.3861776888370514,
-0.3411512076854706,
-0.3178872764110565
],
[
0.19590747356414795,
0.24415989220142365,
0.1316998451948166
],
[
0.3022308945655823,
0.34109100699424744,
-0.12693330645561218
],
[
-0.3693690896034241,
0.009112680330872536,
-0.27617427706718445
],
[
-0.21624182164669037,
0.01763053983449936,
0.011862410232424736
],
[
0.2781091630458832,
-0.2750813364982605,
-0.12059231847524643
],
[
-0.10767301172018051,
-0.040067918598651886,
-0.22204993665218353
],
[
0.4254206717014313,
-0.1127777025103569,
-0.2128714621067047
],
[
0.048154570162296295,
-0.25277408957481384,
-0.13458366692066193
],
[
0.1534212827682495,
-0.08098921924829483,
0.130829855799675
],
[
0.1602003574371338,
0.22960446774959564,
0.21675856411457062
],
[
0.15657608211040497,
-0.09997200220823288,
-0.180540069937706
],
[
-0.2697504460811615,
0.07818034291267395,
0.13192182779312134
],
[
-0.10062568634748459,
-0.1686248481273651,
-0.30952727794647217
],
[
-0.14378374814987183,
0.04986070841550827,
0.02091347984969616
],
[
0.3237765431404114,
0.3446454405784607,
0.35582417249679565
],
[
0.11402401328086853,
-0.3405095934867859,
0.1920289844274521
],
[
0.48248836398124695,
-0.19279754161834717,
-0.22394269704818726
],
[
0.1178148090839386,
-0.005912079941481352,
-0.1670338362455368
],
[
-0.23141716420650482,
0.14233767986297607,
0.23970313370227814
],
[
-0.10447975993156433,
0.36034083366394043,
0.27514490485191345
],
[
0.13080169260501862,
-0.23480519652366638,
-0.023990679532289505
],
[
-0.15623590350151062,
-0.03261693939566612,
0.021594999358057976
],
[
0.019504399970173836,
0.4054442048072815,
0.03448016941547394
],
[
0.10173919796943665,
0.3175431787967682,
-0.019584380090236664
],
[
-0.5403468012809753,
0.2720043659210205,
0.1617998480796814
],
[
-0.0821513906121254,
0.03599480167031288,
0.09215108305215836
],
[
0.20718811452388763,
-0.1527082473039627,
-0.01637312024831772
]
]
| null | [
[
11.468484878540039,
-0.9289519786834717,
2.3930699825286865
],
[
-0.9289519786834717,
12.647936820983887,
4.008903980255127
],
[
2.3930699825286865,
4.008903980255127,
-1.866407036781311
]
]
| true | null | null | -230.467087 | null | 0.409144 | 0.889038 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:12:27 | 1036282308614265684473067874442813142124994690857945383008874531216127411944990454054237155701724694176161544867466356451474068726255117354238871134891499 | PO_1036282308614265684473067 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter1_8_mp-1239196_elastic_B222_dist03_4_5"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 7075538976661175933135219026384579319921233765966514741613635421879055800476512906391871831845972454624155545076644452745433134401408548216762200765671588 | CO_7075538976661175933135219 | 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
]
]
| [
[
0.018549999222159386,
1.990744948387146,
3.0892820358276367
],
[
0.04660100117325783,
1.954308032989502,
15.484572410583496
],
[
7.157369136810303,
5.957651138305664,
3.1224660873413086
],
[
0.007884000428020954,
5.9415459632873535,
15.497103691101074
],
[
3.9534709453582764,
1.9556200504302979,
3.0855770111083984
],
[
3.9673891067504883,
1.9962769746780396,
15.460162162780762
],
[
3.954329013824463,
5.927605152130127,
3.09670090675354
],
[
3.911233901977539,
5.895586967468262,
15.486533164978027
],
[
1.9475150108337402,
10.241915702819824,
3.088623046875
],
[
1.9522249698638916,
10.186077117919922,
15.476059913635254
],
[
1.9667099714279175,
3.929641008377075,
3.107232093811035
],
[
2.000667095184326,
3.9599568843841553,
15.469586372375488
],
[
5.919328212738037,
10.221446990966797,
3.0634429454803467
],
[
5.920780181884766,
10.232773780822754,
15.459814071655273
],
[
5.922562122344971,
3.927748918533325,
3.075495958328247
],
[
5.878493785858154,
3.9886488914489746,
15.489411354064941
],
[
1.9749339818954468,
1.9536869525909424,
1.2159240245819092
],
[
1.9692660570144653,
1.9305599927902222,
13.681415557861328
],
[
1.9347100257873535,
5.894353866577148,
1.2815190553665161
],
[
2.002974033355713,
5.874030113220215,
13.679642677307129
],
[
5.874145030975342,
1.956915020942688,
1.2695269584655762
],
[
5.890664100646973,
1.9917500019073486,
13.641467094421387
],
[
5.908606052398682,
5.88706111907959,
1.2610989809036255
],
[
5.887903213500977,
5.940457820892334,
13.620848655700684
],
[
7.134150981903076,
0.030917000025510788,
4.9059858322143555
],
[
0.018060000613331795,
0.020262999460101128,
17.269325256347656
],
[
0.020667999982833862,
3.9532320499420166,
4.935147762298584
],
[
0.016787000000476837,
3.9536359310150146,
17.299203872680664
],
[
3.951436996459961,
0.005071000196039677,
4.924407005310059
],
[
3.9328360557556152,
0.008932000026106834,
17.302536010742188
],
[
3.947675943374634,
3.9370999336242676,
4.925660133361816
],
[
3.955925941467285,
3.955566883087158,
17.286945343017578
],
[
1.976498007774353,
0.04437299817800522,
9.293501853942871
],
[
1.9558329582214355,
0.002730000065639615,
21.644092559814453
],
[
1.95979905128479,
3.98073410987854,
9.324995040893555
],
[
1.981173038482666,
3.907119035720825,
21.6752986907959
],
[
5.9097771644592285,
10.234806060791016,
9.314332962036133
],
[
5.916207790374756,
0.008194000460207462,
21.6908016204834
],
[
5.941492080688477,
3.936609983444214,
9.295933723449707
],
[
5.8820881843566895,
3.909467935562134,
21.661663055419922
],
[
0.008387000299990177,
1.9903310537338257,
9.251387596130371
],
[
0.025140000507235527,
1.9478410482406616,
21.623310089111328
],
[
7.1471757888793945,
5.912537097930908,
9.309107780456543
],
[
0.020137999206781387,
5.913641929626465,
21.64249038696289
],
[
3.986454963684082,
1.974012017250061,
9.287190437316895
],
[
3.940164089202881,
1.9832960367202759,
21.710416793823242
],
[
3.954745054244995,
5.922728061676025,
9.306440353393555
],
[
3.9184000492095947,
5.966176986694336,
21.66682243347168
],
[
7.170547008514404,
0.014901000075042248,
7.480123996734619
],
[
7.169264793395996,
10.213896751403809,
19.808507919311523
],
[
0.007189000025391579,
3.9242589473724365,
7.444440841674805
],
[
0.010226000100374222,
3.97367000579834,
19.816974639892578
],
[
3.942615032196045,
10.234128952026367,
7.436646938323975
],
[
3.9211199283599854,
0.008353999815881252,
19.8413143157959
],
[
3.9318430423736572,
3.958746910095215,
7.47390079498291
],
[
3.9500579833984375,
3.9293429851531982,
19.836286544799805
],
[
2.000864028930664,
2.0088798999786377,
11.095185279846191
],
[
1.971189022064209,
1.9485150575637817,
23.483234405517578
],
[
1.9794659614562988,
5.915661811828613,
11.08134937286377
],
[
1.9740420579910278,
5.909783840179443,
23.49500274658203
],
[
5.925796031951904,
1.943547010421753,
11.13278579711914
],
[
5.875033855438232,
1.9725279808044434,
23.504457473754883
],
[
5.893407821655273,
5.903777122497559,
11.092840194702148
],
[
5.916543006896973,
5.888291835784912,
23.507400512695312
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9740237530106309629562678676135780601803175992194808756322043744156672636909699620989721770624769525147216726016715638759593944792354512031200472290827697 | 1 | VASP | DFT-PBE | null | [
[
3.4373042583465576,
-0.572618842124939,
2.367854595184326
],
[
2.84543514251709,
0.5346601009368896,
2.163456916809082
],
[
2.231260061264038,
1.6093536615371704,
2.482426404953003
],
[
2.229440450668335,
1.8042328357696533,
1.9974377155303955
],
[
-0.2485603243112564,
-0.10565696656703949,
0.11339233070611954
],
[
-0.21423281729221344,
-0.3413364291191101,
0.16191412508487701
],
[
-0.04923886060714722,
0.2546127736568451,
0.10162986814975739
],
[
0.21426543593406677,
0.5999728441238403,
0.08738449960947037
],
[
0.05409339815378189,
-0.31411880254745483,
-0.08771620690822601
],
[
0.20858639478683472,
-0.23821601271629333,
-0.2001669853925705
],
[
0.16949717700481415,
0.18541187047958374,
-0.16142289340496063
],
[
-0.14604756236076355,
-0.17546728253364563,
0.020125769078731537
],
[
-2.423243522644043,
-1.6078251600265503,
-2.7836403846740723
],
[
-2.6867570877075195,
-1.6801592111587524,
-2.7643589973449707
],
[
-3.450718402862549,
0.5008918642997742,
-2.319819927215576
],
[
-3.0489745140075684,
-0.5128436088562012,
-2.675645112991333
],
[
0.0027968198992311954,
-0.1835339069366455,
0.5732108354568481
],
[
0.044830601662397385,
-0.2068619579076767,
-0.3821844458580017
],
[
-0.06972973793745041,
-0.05860497057437897,
0.26782211661338806
],
[
-0.24435074627399445,
0.12441115081310272,
-0.28694361448287964
],
[
-1.4582582712173462,
-0.397718220949173,
-2.183971643447876
],
[
-1.2939563989639282,
-0.3011379837989807,
-1.72459876537323
],
[
-1.2941802740097046,
0.010102739557623863,
-1.9480184316635132
],
[
-1.1422675848007202,
0.004661309998482466,
-1.4814352989196777
],
[
1.5535240173339844,
-0.015744490548968315,
2.691904067993164
],
[
1.492869257926941,
-0.1206829771399498,
2.6110665798187256
],
[
1.4120309352874756,
0.40708717703819275,
1.927069902420044
],
[
1.6451960802078247,
0.2646545171737671,
2.1544511318206787
],
[
0.10821560770273209,
0.06656914949417114,
-0.5574768781661987
],
[
0.14592492580413818,
0.10117778927087784,
-0.37929150462150574
],
[
0.03493018075823784,
0.2289103865623474,
-0.046081699430942535
],
[
-0.06129007041454315,
0.14161886274814606,
0.30331212282180786
],
[
0.04117311164736748,
-0.4315964877605438,
0.0169620793312788
],
[
0.018928850069642067,
-0.41797900199890137,
0.11685033142566681
],
[
0.1541556864976883,
-0.0581711009144783,
-0.2395210862159729
],
[
0.026796109974384308,
0.3611474931240082,
-0.018508359789848328
],
[
-2.3917667865753174,
-1.6982975006103516,
2.5762343406677246
],
[
-2.415404796600342,
-1.9756618738174438,
2.1836934089660645
],
[
-3.885773181915283,
0.08741450309753418,
2.617037534713745
],
[
-3.088346004486084,
0.4440426230430603,
2.3708648681640625
],
[
3.3451263904571533,
-0.5194749236106873,
-2.196784496307373
],
[
3.1507391929626465,
0.28187695145606995,
-2.0175511837005615
],
[
2.9806697368621826,
2.0636096000671387,
-3.2113845348358154
],
[
2.0961103439331055,
1.51895010471344,
-2.1832597255706787
],
[
-0.1880018413066864,
-0.0890934020280838,
-0.13234926760196686
],
[
-0.11821308732032776,
-0.29018738865852356,
-0.30942031741142273
],
[
0.013527460396289825,
0.3152562379837036,
-0.30669713020324707
],
[
0.11727721244096756,
0.1257128268480301,
-0.15859106183052063
],
[
1.4638957977294922,
-0.0867786779999733,
-2.5163729190826416
],
[
1.1642733812332153,
-0.09692026674747467,
-1.8126187324523926
],
[
1.6114176511764526,
0.45822635293006897,
-2.165161371231079
],
[
1.4724217653274536,
0.3610495924949646,
-1.8488056659698486
],
[
0.1322672963142395,
0.13748164474964142,
0.6099040508270264
],
[
0.20981603860855103,
0.09838663786649704,
0.3665326237678528
],
[
0.01881111040711403,
0.21380029618740082,
0.01015406008809805
],
[
-0.061398740857839584,
0.29375919699668884,
0.038922280073165894
],
[
-0.06410183012485504,
-0.26943907141685486,
0.35048118233680725
],
[
-0.10137128829956055,
-0.25245535373687744,
-0.19266362488269806
],
[
-0.1470232605934143,
0.09416157752275467,
0.3014260530471802
],
[
-0.16960689425468445,
-0.08570963144302368,
-0.2710733413696289
],
[
-1.336578607559204,
-0.356859028339386,
1.846065878868103
],
[
-1.0606874227523804,
-0.3198370635509491,
1.6840177774429321
],
[
-1.7516143321990967,
0.0966404527425766,
2.834160327911377
],
[
-1.2359389066696167,
-0.00887707993388176,
1.6156895160675049
]
]
| null | [
[
19.51320457458496,
8.228266716003418,
-0.47467800974845886
],
[
8.228266716003418,
40.78648376464844,
-0.5315700173377991
],
[
-0.47467800974845886,
-0.5315700173377991,
70.23529052734375
]
]
| true | null | null | -194.318634 | null | 1.815069 | 4.843126 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:27:56 | 3399489084973637112207299341103371185135190882019660694175386984971952149618193613105602997836273781820984792816104387094894998957981736033116805316770667 | PO_3399489084973637112207299 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter0_T960_8_mp-1239196_elastic_19"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 1517550106794766544479891013047603484508144138203196030508183619564511365249626158289637958638578445629664273627747600475766751522683542827244156260455137 | CO_1517550106794766544479891 | 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
]
]
| [
[
0.12856300175189972,
0.05248799920082092,
4.689774990081787
],
[
0.17429299652576447,
0.06909199804067612,
14.00738525390625
],
[
1.4370299577713013,
2.4247241020202637,
4.733980178833008
],
[
1.5127190351486206,
2.4426279067993164,
13.96444320678711
],
[
1.446897029876709,
-2.3410439491271973,
4.685154914855957
],
[
1.4713490009307861,
-2.317004919052124,
13.974369049072266
],
[
2.7808659076690674,
0.03685399889945984,
4.718711853027344
],
[
2.7960479259490967,
0.051013000309467316,
13.97110652923584
],
[
1.5966999530792236,
-0.7918980121612549,
7.009146213531494
],
[
1.554095983505249,
-0.7859650254249573,
16.317668914794922
],
[
2.8889739513397217,
1.5777820348739624,
7.019028186798096
],
[
2.945044994354248,
1.5990920066833496,
16.38045310974121
],
[
2.9352610111236572,
-3.1684160232543945,
7.026647090911865
],
[
2.957340955734253,
-3.126426935195923,
16.310991287231445
],
[
4.255829811096191,
-0.7765769958496094,
7.043949127197266
],
[
4.192643165588379,
-0.7326340079307556,
16.385469436645508
],
[
0.13316600024700165,
0.0389849990606308,
24.172096252441406
],
[
0.15649700164794922,
0.019206000491976738,
9.373271942138672
],
[
1.4350210428237915,
2.432239055633545,
0.021657999604940414
],
[
1.4818769693374634,
2.4090170860290527,
9.354535102844238
],
[
1.4229600429534912,
-2.3399159908294678,
0.05700099840760231
],
[
1.453382968902588,
-2.313977003097534,
9.330623626708984
],
[
2.7744829654693604,
0.04863499850034714,
24.171363830566406
],
[
2.7944231033325195,
0.05440500006079674,
9.309258460998535
],
[
1.5754660367965698,
0.8809999823570251,
2.354748010635376
],
[
1.612982988357544,
0.8701329827308655,
11.620830535888672
],
[
2.950279951095581,
3.2503929138183594,
2.4234659671783447
],
[
2.9343628883361816,
3.2420170307159424,
11.658214569091797
],
[
2.929344892501831,
-1.4806159734725952,
2.376508951187134
],
[
2.8964788913726807,
-1.5244580507278442,
11.650677680969238
],
[
4.218556880950928,
0.8746979832649231,
2.351557970046997
],
[
4.226428985595703,
0.8620349764823914,
11.652364730834961
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5832122102297376815914236781914482747194781754171757608327156730535197297840107283196845797661779944903309053435975318158065615292440955556923148799721461 | 1 | VASP | DFT-PBE | null | [
[
1.3208483457565308,
-0.06979606300592422,
0.10618423670530319
],
[
1.0625427961349487,
0.006586439907550812,
-0.015108440071344376
],
[
0.3355996906757355,
-1.5994369983673096,
-0.08481861650943756
],
[
-0.09708523005247116,
-1.4477041959762573,
0.21608859300613403
],
[
0.12054406851530075,
1.5954207181930542,
0.07767485827207565
],
[
0.33391183614730835,
1.3820898532867432,
0.16259725391864777
],
[
-1.117268681526184,
0.12558667361736298,
-0.1239171028137207
],
[
-0.8208926916122437,
0.00823862012475729,
0.11671026051044464
],
[
0.9559807181358337,
-0.19559718668460846,
-0.02803524024784565
],
[
1.2249841690063477,
0.22716124355793,
0.30335038900375366
],
[
0.08160816133022308,
-1.2795008420944214,
-0.04772699996829033
],
[
-0.428727924823761,
-1.2766107320785522,
0.34906041622161865
],
[
-0.3134520351886749,
1.730968952178955,
0.11666738241910934
],
[
-0.24802176654338837,
1.4647060632705688,
0.45972001552581787
],
[
-1.3805590867996216,
0.1532074362039566,
-0.005671179853379726
],
[
-0.7531517744064331,
-0.2056136131286621,
0.42349115014076233
],
[
1.1267832517623901,
0.13772085309028625,
-0.5478986501693726
],
[
1.1204133033752441,
0.4313768148422241,
-0.22319747507572174
],
[
0.11908846348524094,
-1.5615960359573364,
-0.5023534893989563
],
[
-0.13594239950180054,
-1.4263429641723633,
-0.12533900141716003
],
[
0.20344683527946472,
1.6510878801345825,
-0.5653039813041687
],
[
0.531305730342865,
1.189897060394287,
0.009044409729540348
],
[
-1.19970703125,
-0.06931483000516891,
-0.3495383560657501
],
[
-0.827146053314209,
-0.20479634404182434,
0.03939465060830116
],
[
1.0766263008117676,
0.10074315220117569,
0.06019052863121033
],
[
0.7332653999328613,
-0.02222933992743492,
0.2084440290927887
],
[
-0.3345891535282135,
-1.5413155555725098,
-0.27875322103500366
],
[
-0.2604338824748993,
-1.5274591445922852,
0.17464269697666168
],
[
-0.2985011041164398,
1.2365765571594238,
-0.028804369270801544
],
[
-0.032796669751405716,
1.5201411247253418,
0.042671289294958115
],
[
-1.0191631317138672,
-0.20270834863185883,
0.002589649986475706
],
[
-1.0795080661773682,
-0.33149197697639465,
0.05806745961308479
]
]
| null | [
[
78.70806884765625,
0.31874099373817444,
-0.6268200278282166
],
[
0.31874099373817444,
86.79833984375,
0.3832400143146515
],
[
-0.6268200278282166,
0.3832400143146515,
33.92365264892578
]
]
| true | null | null | -108.762642 | null | 1.303549 | 1.762985 | {"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 | 2024-08-16T15:07:02 | 9050042191788654880581493648179661504083696203195193979121471093380834597357050092703094999318262835600561160264952961796908801975294200834066819057780262 | PO_9050042191788654880581493 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T240_1_mp-1183144_elastic_6",
"Al_iter_all_Al_iter0_T240_1_mp-1183144_elastic_15"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 5838041172095940381216985577827603564030901539624180288480400326758818633813365660827925052936279948830002279778721595716546132209464613339587504446511235 | CO_5838041172095940381216985 | 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
]
]
| [
[
0.006802000105381012,
1.981397032737732,
3.090101957321167
],
[
0.021341999992728233,
1.9623780250549316,
15.477690696716309
],
[
7.164255142211914,
5.934744834899902,
3.1069889068603516
],
[
0.0022299999836832285,
5.926458835601807,
15.484161376953125
],
[
3.9481449127197266,
1.963323950767517,
3.090059995651245
],
[
3.955230951309204,
1.9841469526290894,
15.4669828414917
],
[
3.948472023010254,
5.9204888343811035,
3.0957140922546387
],
[
3.9263999462127686,
5.904036998748779,
15.480438232421875
],
[
1.9590990543365479,
10.246180534362793,
3.0917489528656006
],
[
1.9614410400390625,
10.21767807006836,
15.475287437438965
],
[
1.968809962272644,
3.9357659816741943,
3.1012461185455322
],
[
1.986240029335022,
3.9513509273529053,
15.471885681152344
],
[
5.918363094329834,
10.23677921295166,
3.0808959007263184
],
[
5.919206142425537,
10.24258804321289,
15.468936920166016
],
[
5.9207940101623535,
3.93469500541687,
3.08686900138855
],
[
5.89817476272583,
3.966156005859375,
15.484003067016602
],
[
1.9730980396270752,
1.9624079465866089,
1.2447259426116943
],
[
1.9701950550079346,
1.950626015663147,
13.668376922607422
],
[
1.952651023864746,
5.903796195983887,
1.2781779766082764
],
[
1.9875240325927734,
5.893366813659668,
13.667330741882324
],
[
5.8946380615234375,
1.96418297290802,
1.2740429639816284
],
[
5.902993202209473,
1.9819060564041138,
13.649454116821289
],
[
5.912075042724609,
5.900012016296387,
1.2695879936218262
],
[
5.901451110839844,
5.927238941192627,
13.638772010803223
],
[
7.1530561447143555,
0.015792999416589737,
4.9082818031311035
],
[
0.008073999546468258,
0.01039899978786707,
17.27952766418457
],
[
0.009372999891638756,
3.947622060775757,
4.923374176025391
],
[
0.007300000172108412,
3.947882890701294,
17.294858932495117
],
[
3.9469029903411865,
0.0025420000310987234,
4.9198899269104
],
[
3.9374029636383057,
0.004497000016272068,
17.298574447631836
],
[
3.9450490474700928,
3.9395089149475098,
4.920232772827148
],
[
3.9492909908294678,
3.9489569664001465,
17.290264129638672
],
[
1.973883032798767,
0.022911999374628067,
9.28906536102295
],
[
1.9633560180664062,
0.0016720000421628356,
21.653736114501953
],
[
1.9652880430221558,
3.961905002593994,
9.305235862731934
],
[
1.9762359857559204,
3.9242138862609863,
21.66971778869629
],
[
5.91348123550415,
10.243629455566406,
9.297757148742676
],
[
5.916763782501221,
0.005601000040769577,
21.675819396972656
],
[
5.930620193481445,
3.9393720626831055,
9.288348197937012
],
[
5.900023937225342,
3.9253931045532227,
21.660873413085938
],
[
0.001661999966017902,
1.9811619520187378,
9.269479751586914
],
[
0.010281000286340714,
1.9591939449310303,
21.644973754882812
],
[
7.158769130706787,
5.9115729331970215,
9.299288749694824
],
[
0.008528999984264374,
5.912346839904785,
21.654823303222656
],
[
3.9649410247802734,
1.972694993019104,
9.285965919494629
],
[
3.9413089752197266,
1.977504014968872,
21.687776565551758
],
[
3.948657989501953,
5.917980194091797,
9.295866012573242
],
[
3.930087089538574,
5.940207004547119,
21.66551399230957
],
[
7.1716508865356445,
0.007652000058442354,
7.474453926086426
],
[
7.171119213104248,
10.231714248657227,
19.827564239501953
],
[
0.002420000033453107,
3.932828903198242,
7.456203937530518
],
[
0.004023999907076359,
3.958056926727295,
19.831972122192383
],
[
3.9423940181732178,
10.241896629333496,
7.45012092590332
],
[
3.9314050674438477,
0.004203000105917454,
19.842491149902344
],
[
3.9369819164276123,
3.950551986694336,
7.469446182250977
],
[
3.9463000297546387,
3.935528039932251,
19.84015655517578
],
[
1.9863460063934326,
1.9905829429626465,
11.099493980407715
],
[
1.9712270498275757,
1.9597970247268677,
23.483501434326172
],
[
1.9755029678344727,
5.914607048034668,
11.092562675476074
],
[
1.9727460145950317,
5.911673069000244,
23.489643096923828
],
[
5.920921802520752,
1.9573509693145752,
11.117155075073242
],
[
5.894925117492676,
1.9721109867095947,
23.49269676208496
],
[
5.904502868652344,
5.908498764038086,
11.096481323242188
],
[
5.916096210479736,
5.900646209716797,
23.49427604675293
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8057470552858510706626526921403824768306256466893455596785516590975032285959514641604389670808020819616228824421619042348617512890994473338297783761819600 | 1 | VASP | DFT-PBE | null | [
[
3.641916275024414,
-0.3319735825061798,
2.616023540496826
],
[
3.3185031414031982,
0.27094635367393494,
2.4947080612182617
],
[
2.4649181365966797,
1.7602838277816772,
2.6619713306427
],
[
2.4540634155273438,
1.8628439903259277,
2.3851215839385986
],
[
-0.16568125784397125,
-0.10900530219078064,
0.08432800322771072
],
[
-0.1514967530965805,
-0.23427556455135345,
0.11161105334758759
],
[
-0.015173659659922123,
0.3013438284397125,
0.10956397652626038
],
[
0.1193079873919487,
0.47431129217147827,
0.09966050088405609
],
[
0.017839720472693443,
-0.331520140171051,
-0.102084681391716
],
[
0.1001594290137291,
-0.2892339825630188,
-0.15966475009918213
],
[
0.12252922356128693,
0.1465647667646408,
-0.11439117789268494
],
[
-0.03448620066046715,
-0.02810063026845455,
-0.02312012016773224
],
[
-2.5704269409179688,
-1.750084400177002,
-2.8250863552093506
],
[
-2.710937023162842,
-1.796406626701355,
-2.8108062744140625
],
[
-3.6426799297332764,
0.291803777217865,
-2.589237689971924
],
[
-3.4384818077087402,
-0.26735129952430725,
-2.7767395973205566
],
[
-0.006186740007251501,
-0.20347391068935394,
0.24225294589996338
],
[
0.011118650436401367,
-0.21868717670440674,
-0.243630513548851
],
[
-0.09415584802627563,
-0.056646380573511124,
0.23631982505321503
],
[
-0.18221354484558105,
0.032192960381507874,
-0.0479610301554203
],
[
-1.6296417713165283,
-0.38075417280197144,
-2.4782185554504395
],
[
-1.5355204343795776,
-0.32572445273399353,
-2.227189779281616
],
[
-1.4452980756759644,
0.031948380172252655,
-2.2631123065948486
],
[
-1.3531792163848877,
0.03263137862086296,
-1.9965304136276245
],
[
1.5875574350357056,
-0.03912317007780075,
2.653325080871582
],
[
1.5556527376174927,
-0.09225547313690186,
2.6024248600006104
],
[
1.5977247953414917,
0.3840266764163971,
2.349003553390503
],
[
1.727694034576416,
0.3089231252670288,
2.4718260765075684
],
[
0.11456348747015,
0.06054890155792236,
-0.38321787118911743
],
[
0.13539396226406097,
0.0791730135679245,
-0.29330649971961975
],
[
0.02674183063209057,
0.22843366861343384,
0.02278978005051613
],
[
-0.02110392041504383,
0.185629203915596,
0.20044642686843872
],
[
0.010250809602439404,
-0.3923661708831787,
0.06645922362804413
],
[
-0.0027590401004999876,
-0.38426366448402405,
0.11768679320812225
],
[
0.1206752210855484,
0.027862630784511566,
-0.08843012154102325
],
[
0.0535297617316246,
0.23819757997989655,
0.02102719061076641
],
[
-2.553525447845459,
-1.8020899295806885,
2.711812734603882
],
[
-2.5587401390075684,
-1.9501255750656128,
2.493621826171875
],
[
-3.8800086975097656,
0.07411731034517288,
2.749361038208008
],
[
-3.4609498977661133,
0.2653767764568329,
2.614286184310913
],
[
3.584498167037964,
-0.2984003722667694,
-2.5240437984466553
],
[
3.479395866394043,
0.11505842953920364,
-2.399970054626465
],
[
2.860238790512085,
1.9915803670883179,
-3.0416581630706787
],
[
2.3851747512817383,
1.703035831451416,
-2.4939873218536377
],
[
-0.13533957302570343,
-0.09854818880558014,
-0.09834261983633041
],
[
-0.09667719900608063,
-0.2018076777458191,
-0.18603277206420898
],
[
0.020498760044574738,
0.3320891857147217,
-0.2135208398103714
],
[
0.07269246131181717,
0.233149915933609,
-0.14112453162670135
],
[
1.537078619003296,
-0.07378678768873215,
-2.555485963821411
],
[
1.3707690238952637,
-0.08410172909498215,
-2.1806046962738037
],
[
1.7084587812423706,
0.41062724590301514,
-2.479773759841919
],
[
1.6314059495925903,
0.364908903837204,
-2.304328441619873
],
[
0.12865181267261505,
0.09861993044614792,
0.4105846583843231
],
[
0.1682865172624588,
0.07822003215551376,
0.2883343994617462
],
[
0.018316160887479782,
0.22127091884613037,
-0.0404009111225605
],
[
-0.02247766964137554,
0.2642015218734741,
-0.025281600654125214
],
[
-0.04223202168941498,
-0.24697424471378326,
0.2287934124469757
],
[
-0.05878021940588951,
-0.24013502895832062,
-0.0442427396774292
],
[
-0.13546857237815857,
0.016889920458197594,
0.058821238577365875
],
[
-0.14690391719341278,
-0.07036872953176498,
-0.23848511278629303
],
[
-1.5562098026275635,
-0.359262615442276,
2.3023245334625244
],
[
-1.4018675088882446,
-0.3355640172958374,
2.185575008392334
],
[
-1.6880227327346802,
0.0823206976056099,
2.7208452224731445
],
[
-1.4089938402175903,
0.023314479738473892,
2.078994035720825
]
]
| null | [
[
22.898834228515625,
8.573049545288086,
-0.19281800091266632
],
[
8.573049545288086,
42.721397399902344,
-0.2862760126590729
],
[
-0.19281800091266632,
-0.2862760126590729,
74.29354095458984
]
]
| true | null | null | -193.302444 | null | 1.923738 | 4.755938 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:55:35 | 9937793769224197207708485662592939705117496270537601836280329300952564272474356729988298587371422502315940329345341356328191779163732788094566663358541160 | PO_9937793769224197207708485 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter0_T960_8_mp-1239196_elastic_12"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 11953614767370175818531890702404266115174556906635430606368326762775944648037693814532032252390949910677530610084102708766012427815937510260887634461512511 | CO_1195361476737017581853189 | 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,
13.015778541564941
]
]
| [
[
3.1749091148376465,
0.5843600034713745,
5.691617965698242
],
[
3.1678290367126465,
0.6290069818496704,
2.446120023727417
],
[
1.087020993232727,
1.8853390216827393,
5.652141094207764
],
[
1.0282809734344482,
1.7679409980773926,
2.412343978881836
],
[
2.476533889770508,
4.342898845672607,
5.744123935699463
],
[
2.5595169067382812,
4.407252788543701,
2.4284839630126953
],
[
-0.987097978591919,
3.0416629314422607,
5.655720233917236
],
[
-1.0802299976348877,
3.0868539810180664,
2.523642063140869
],
[
4.93746280670166,
1.276769995689392,
7.286715030670166
],
[
4.925827980041504,
1.2020939588546753,
4.060558795928955
],
[
2.837096929550171,
2.521190881729126,
7.361281871795654
],
[
2.847769021987915,
2.484426975250244,
4.0517730712890625
],
[
-1.3914730548858643,
4.937522888183594,
7.3046369552612305
],
[
-1.4562959671020508,
4.921785831451416,
4.136960983276367
],
[
0.6770550012588501,
3.6693930625915527,
7.334287166595459
],
[
0.8071069717407227,
3.8308498859405518,
4.013011932373047
],
[
3.2447710037231445,
0.4926129877567291,
12.195693969726562
],
[
3.169045925140381,
0.6336290240287781,
8.972206115722656
],
[
1.0727150440216064,
1.8546819686889648,
12.198792457580566
],
[
1.0234899520874023,
1.8158990144729614,
8.909314155578613
],
[
2.5086278915405273,
4.375733852386475,
12.321452140808105
],
[
2.5197370052337646,
4.363491058349609,
8.858942985534668
],
[
-1.0407700538635254,
3.1005280017852783,
12.180959701538086
],
[
-1.1274579763412476,
3.0808370113372803,
8.92618179321289
],
[
2.951288938522339,
2.498887062072754,
0.8253340125083923
],
[
2.8702199459075928,
2.514238119125366,
10.659297943115234
],
[
0.7577109932899475,
3.667478084564209,
0.8270800113677979
],
[
0.7096549868583679,
3.6971750259399414,
10.543170928955078
],
[
4.955773830413818,
1.286147952079773,
0.8146169781684875
],
[
-0.7051979899406433,
1.2271300554275513,
10.545371055603027
],
[
-1.385975956916809,
4.939938068389893,
0.8042150139808655
],
[
-1.4206130504608154,
4.939229965209961,
10.566482543945312
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6913885287201071532093715551646403843998973445361376549995750654927734593245998349509878324059753754956107698697020748755016869460329226142329245713731181 | 1 | VASP | DFT-PBE | null | [
[
0.2514154016971588,
0.5902997851371765,
0.351349800825119
],
[
0.2845362424850464,
-0.17583796381950378,
-0.4522414207458496
],
[
0.05135774984955788,
-0.20709972083568573,
0.17612485587596893
],
[
0.2383606731891632,
0.9247114062309265,
0.722915530204773
],
[
0.4794306755065918,
-0.35180404782295227,
-0.015389880165457726
],
[
-0.2906942367553711,
-0.47550904750823975,
-0.5352222323417664
],
[
-1.410048007965088,
0.9078125357627869,
-0.2163534164428711
],
[
0.775214672088623,
0.3642687201499939,
-0.43902069330215454
],
[
0.5769387483596802,
-0.5515733957290649,
0.15662497282028198
],
[
0.8633432388305664,
-0.026582559570670128,
0.3822144865989685
],
[
0.04487475007772446,
-0.8566986918449402,
-1.04395592212677
],
[
-0.2699494957923889,
0.15793591737747192,
0.19047318398952484
],
[
-0.6827371120452881,
0.3224445581436157,
-0.4159695506095886
],
[
0.04385282099246979,
0.16085849702358246,
-0.3266483247280121
],
[
0.2132914513349533,
0.39009737968444824,
0.2241327166557312
],
[
-0.6642547249794006,
-1.2757054567337036,
0.07189244776964188
],
[
-0.7521049380302429,
1.4972509145736694,
-0.063412606716156
],
[
0.6467007994651794,
0.014935360290110111,
-0.18203547596931458
],
[
0.4012526869773865,
-0.37795576453208923,
0.2440156191587448
],
[
0.3593606948852539,
0.2716802656650543,
0.48074620962142944
],
[
0.5437108278274536,
-0.3694337010383606,
-1.385339379310608
],
[
-0.6680622100830078,
0.19262799620628357,
1.0160105228424072
],
[
0.04532375931739807,
0.08587563782930374,
0.08559001982212067
],
[
0.5337681174278259,
-0.037784308195114136,
0.6511721014976501
],
[
-1.4019867181777954,
-0.1116933524608612,
-0.129860058426857
],
[
-0.293694406747818,
-0.16036440432071686,
-0.7201425433158875
],
[
-0.517271101474762,
-0.051009200513362885,
0.9218398332595825
],
[
0.6412362456321716,
-0.2021145224571228,
-0.4145883321762085
],
[
0.8201131224632263,
-0.36640462279319763,
0.027155449613928795
],
[
-0.27546054124832153,
-0.1959717869758606,
0.4606560170650482
],
[
0.01602696068584919,
-0.07550007849931717,
-0.040495309978723526
],
[
-0.6038447022438049,
-0.011762119829654694,
0.21769745647907257
]
]
| null | [
[
160.7204132080078,
-23.353044509887695,
-0.07045900076627731
],
[
-23.353044509887695,
133.41720581054688,
0.004346000030636787
],
[
-0.07045900076627731,
0.004346000030636787,
156.12779235839844
]
]
| true | null | null | -92.637253 | null | 0.844767 | 1.690907 | {"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 | 2024-08-16T14:43:28 | 8082833477477212485050505746280362486243388941494251390930409359350391148902296501866963871334209950333819190898318728104879387210362810848708614643405816 | PO_8082833477477212485050505 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter1_1_mp-1183144_elastic_B222_dist03_5_1"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 9379971047278914983022720062283212653164386694042875599381065005726383735323865729622698363809200305332503171413606194402525107170906058174089591041270664 | CO_9379971047278914983022720 | 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
]
]
| [
[
7.773703098297119,
7.83630895614624,
7.7696380615234375
],
[
2.3313000202178955,
2.440337896347046,
7.866559028625488
],
[
7.784562110900879,
2.4295620918273926,
2.3203299045562744
],
[
2.4972290992736816,
7.807498931884766,
2.4394750595092773
],
[
4.126644134521484,
0.06532099843025208,
0.10642900317907333
],
[
6.040188789367676,
2.101623058319092,
0.0916140004992485
],
[
4.110442161560059,
2.0868210792541504,
2.1391758918762207
],
[
6.052350997924805,
0.013673000037670135,
2.1457159519195557
],
[
0.028915999457240105,
4.086544990539551,
0.0024019998963922262
],
[
2.09647798538208,
6.148962020874023,
0.04408799856901169
],
[
0.012037999927997589,
6.095290184020996,
2.120321035385132
],
[
2.080225944519043,
4.1307148933410645,
2.066646099090576
],
[
4.188636779785156,
4.159704208374023,
0.16377100348472595
],
[
6.010274887084961,
6.027894020080566,
0.12259799987077713
],
[
4.184950828552246,
6.041679859161377,
2.030582904815674
],
[
6.041557788848877,
4.194557189941406,
2.036608934402466
],
[
0.036928001791238785,
8.058164596557617,
4.090983867645264
],
[
2.0889511108398438,
2.0706050395965576,
4.099225997924805
],
[
0.019651999697089195,
2.06148099899292,
6.074544906616211
],
[
2.0921130180358887,
0.08692999929189682,
6.0846381187438965
],
[
4.154829978942871,
0.10281699895858765,
4.228784084320068
],
[
6.032121181488037,
1.9373739957809448,
4.098899841308594
],
[
4.144833087921143,
1.9606549739837646,
6.036211967468262
],
[
6.005086898803711,
0.10486900061368942,
6.032145977020264
],
[
0.07204700261354446,
4.126885890960693,
4.146629810333252
],
[
1.997804045677185,
6.020265102386475,
4.147122859954834
],
[
0.14031000435352325,
6.0702948570251465,
5.962609767913818
],
[
2.008981943130493,
4.2152252197265625,
6.0271759033203125
],
[
4.079750061035156,
4.135540962219238,
4.056613922119141
],
[
6.096778869628906,
6.129238128662109,
4.1340250968933105
],
[
4.079555988311768,
6.161197185516357,
6.153746128082275
],
[
6.002260208129883,
4.0378642082214355,
6.1022820472717285
],
[
1.0653330087661743,
0.9548749923706055,
1.1229710578918457
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12260310682511264438285110508817740524073545968518633106875077823382343714884920395492236797646847170251097622345390409644268944071145327193851351757710680 | 1 | VASP | DFT-PBE | null | [
[
-0.2992710471153259,
-0.39268165826797485,
-0.2857194244861603
],
[
0.269250750541687,
0.19295018911361694,
-0.42092758417129517
],
[
-0.009420660324394703,
0.05424528941512108,
0.10701680928468704
],
[
0.008055229671299458,
-0.1143818199634552,
0.16532902419567108
],
[
-0.31824710965156555,
0.12708069384098053,
-0.06947430968284607
],
[
0.3603251874446869,
-0.19604124128818512,
-0.0872289389371872
],
[
-0.3156716227531433,
-0.028407910838723183,
-0.22965754568576813
],
[
0.3891803026199341,
0.12173233926296234,
-0.3639126718044281
],
[
0.016731740906834602,
0.06968916952610016,
0.043332770466804504
],
[
-0.26281192898750305,
0.13368692994117737,
0.15342727303504944
],
[
0.22204840183258057,
0.19827458262443542,
-0.398573637008667
],
[
-0.18924571573734283,
-0.20150679349899292,
-0.06451650708913803
],
[
-0.43662530183792114,
-0.15805642306804657,
-0.6986442804336548
],
[
0.3964042067527771,
0.21820394694805145,
-0.673582136631012
],
[
-0.07768108695745468,
-0.10154295712709427,
0.4998813569545746
],
[
0.07929524779319763,
-0.08108349144458771,
0.5976260304450989
],
[
0.19526514410972595,
0.4875979423522949,
-0.2657548189163208
],
[
-0.24862393736839294,
0.059336110949516296,
-0.21793468296527863
],
[
0.04105810821056366,
-0.0016440700273960829,
0.18875208497047424
],
[
-0.2631447911262512,
-0.025381000712513924,
0.35979753732681274
],
[
-0.060410428792238235,
-0.6737200617790222,
-0.14811591804027557
],
[
0.17222960293293,
0.8291168212890625,
0.2780858278274536
],
[
-0.2620624303817749,
0.9715989828109741,
0.3633151352405548
],
[
0.2870805859565735,
-0.48534253239631653,
0.23097506165504456
],
[
-0.46893298625946045,
-0.022248830646276474,
0.13658009469509125
],
[
0.6546034812927246,
0.08366744220256805,
-0.1696830838918686
],
[
-0.7962633967399597,
-0.05013730004429817,
0.5491429567337036
],
[
0.5984236001968384,
-0.43633967638015747,
0.22341643273830414
],
[
0.038585130125284195,
-0.15452493727207184,
0.28235477209091187
],
[
-0.09013435244560242,
-0.2700829803943634,
0.052026309072971344
],
[
-0.009165369905531406,
-0.2646560072898865,
-0.07687707245349884
],
[
0.3035372793674469,
0.17980249226093292,
-0.07613290101289749
],
[
0.07566770166158676,
-0.06921301037073135,
0.01562977023422718
]
]
| null | [
[
22.957958221435547,
-1.2169170379638672,
2.325637102127075
],
[
-1.2169170379638672,
22.5622501373291,
-0.05582499876618385
],
[
2.325637102127075,
-0.05582499876618385,
22.214092254638672
]
]
| true | null | null | -118.905106 | null | 0.49092 | 1.069897 | {"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 | 2024-08-16T15:32:12 | 8675076763243200836240671551412670430902115243418425153413209910791077778505311465873493154015516190731178213861047415828018144177735614838324336713715959 | PO_8675076763243200836240671 | {"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 | 1923735853426073447200206378727961327193606380545540035051925600386143446589403966711558611148615347616058916390586041661593589580062773796815399036942855 | CO_1923735853426073447200206 | 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
]
]
| [
[
7.843001842498779,
7.844926834106445,
7.773702144622803
],
[
2.2828240394592285,
2.3992130756378174,
7.908854007720947
],
[
7.91450309753418,
2.3761420249938965,
2.2662270069122314
],
[
2.387387990951538,
7.8685479164123535,
2.4234371185302734
],
[
3.9939820766448975,
0.06599599868059158,
0.13683800399303436
],
[
6.184361934661865,
1.907734990119934,
0.02819499932229519
],
[
3.9992709159851074,
2.024972915649414,
2.0527360439300537
],
[
6.107936859130859,
0.10624100267887115,
2.039578914642334
],
[
0.0474729984998703,
4.084196090698242,
0.1811250001192093
],
[
2.079792022705078,
6.188324928283691,
0.08457499742507935
],
[
0.20078399777412415,
6.2060441970825195,
2.0391910076141357
],
[
2.076451063156128,
3.9901740550994873,
2.0495150089263916
],
[
4.063032150268555,
4.0305562019348145,
8.000357627868652
],
[
6.170498847961426,
6.213558197021484,
0.09087499976158142
],
[
3.9941799640655518,
6.094511032104492,
2.150979995727539
],
[
6.161188125610352,
4.049765110015869,
2.1825780868530273
],
[
0.1306769996881485,
0.0924450010061264,
3.903157949447632
],
[
2.0338919162750244,
2.023531913757324,
4.0936689376831055
],
[
0.11043599992990494,
2.0837230682373047,
6.1333417892456055
],
[
2.0509819984436035,
0.17545199394226074,
6.269530773162842
],
[
4.07692813873291,
8.023707389831543,
4.0814619064331055
],
[
6.170063018798828,
2.1308178901672363,
3.9670169353485107
],
[
3.999727964401245,
2.2165980339050293,
6.2017412185668945
],
[
6.1837310791015625,
0.03243400156497955,
6.102458953857422
],
[
8.012025833129883,
4.027294158935547,
4.050048828125
],
[
2.072998046875,
6.199269771575928,
4.006874084472656
],
[
8.022172927856445,
6.056166172027588,
6.232400894165039
],
[
2.071700096130371,
4.025177955627441,
6.107407093048096
],
[
4.128792762756348,
4.09869909286499,
3.998971939086914
],
[
6.175052165985107,
6.132145881652832,
4.048456192016602
],
[
4.059572219848633,
6.142016887664795,
6.1248698234558105
],
[
6.172484874725342,
4.132330894470215,
6.1541290283203125
],
[
1.0003700256347656,
1.0271509885787964,
1.075253963470459
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3789833614334512358953651794393781570784572837252826533683736167285543635409084393561030224147833459673165079304570999670184248058212128461600121843384478 | 1 | VASP | DFT-PBE | null | [
[
0.6262390613555908,
0.3936160206794739,
0.231661856174469
],
[
-0.025882339105010033,
0.1192183867096901,
0.09612774848937988
],
[
-0.9425749182701111,
1.089927077293396,
1.0525234937667847
],
[
-0.17968228459358215,
1.1047743558883667,
-1.1881496906280518
],
[
0.3532661497592926,
0.0010125499684363604,
-0.25692155957221985
],
[
-0.28293606638908386,
0.762723445892334,
-0.024588989093899727
],
[
0.3554302453994751,
0.17350192368030548,
0.07101897150278091
],
[
0.02877536043524742,
-0.308828204870224,
0.20947304368019104
],
[
-0.1046515628695488,
0.09303849935531616,
-0.5056354403495789
],
[
0.008187400177121162,
-0.38527438044548035,
-0.201415553689003
],
[
-0.6037986278533936,
-0.2846617102622986,
-0.06264448165893555
],
[
0.06344663351774216,
0.43923279643058777,
0.2531341314315796
],
[
1.437831997871399,
1.6723544597625732,
1.071778655052185
],
[
-1.872624397277832,
-1.6898643970489502,
0.6177528500556946
],
[
1.609691858291626,
-1.2821844816207886,
-0.858808159828186
],
[
-1.4570664167404175,
1.4433002471923828,
-1.2053295373916626
],
[
-0.45380130410194397,
0.033087220042943954,
0.6991499066352844
],
[
0.32280755043029785,
0.2567559778690338,
0.027139300480484962
],
[
-0.4124833345413208,
0.06589826941490173,
-0.10524210333824158
],
[
0.07281441986560822,
-0.4504587948322296,
-0.5203543305397034
],
[
1.5683196783065796,
0.8279669284820557,
1.6233916282653809
],
[
-1.4256941080093384,
-0.9199490547180176,
1.6705092191696167
],
[
1.6656649112701416,
-1.1468595266342163,
-1.74554443359375
],
[
-1.6965692043304443,
0.4556480646133423,
-1.6989624500274658
],
[
1.0860108137130737,
1.4424759149551392,
1.3860076665878296
],
[
-0.601388692855835,
-2.177067756652832,
2.3617441654205322
],
[
0.9736269116401672,
-1.2092984914779663,
-1.7986958026885986
],
[
-0.5961462259292603,
1.6938639879226685,
-1.2882581949234009
],
[
-0.18592938780784607,
-0.05453876033425331,
0.6048792004585266
],
[
-0.08891350775957108,
0.025790520012378693,
0.1251591295003891
],
[
0.14271898567676544,
-0.12200792878866196,
-0.0822082981467247
],
[
-0.4473350942134857,
-0.30105891823768616,
-0.07689502835273743
],
[
1.0626153945922852,
-1.7621569633483887,
-0.48180893063545227
]
]
| null | [
[
27.89267921447754,
0.08989600092172623,
-0.11832600086927414
],
[
0.08989600092172623,
30.053279876708984,
1.8078049421310425
],
[
-0.11832600086927414,
1.8078049421310425,
28.683488845825195
]
]
| true | null | null | -115.741943 | null | 1.340236 | 3.267893 | {"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 | 2024-08-16T14:50:22 | 4914081624741976472459003753495950457343697343329496396280000806139884828284080453610154923619136256193076400294228971310792684276722252609489039015907871 | PO_4914081624741976472459003 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T960_0_mp-134_interstitials_FCC2_interTd_9"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 3066097818585632189034151094130263326203319851892477301596323247753960098356331859571606995081999471718682787031921732892995759589643718039289090174086496 | CO_3066097818585632189034151 | 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,
10.50121784210205
]
]
| [
[
6.477191925048828,
0.34260499477386475,
1.122475028038025
],
[
0.5285980105400085,
0.09783899784088135,
6.348658084869385
],
[
3.2779879570007324,
7.6191511154174805,
4.303441047668457
],
[
2.6447560787200928,
4.843484878540039,
3.935930013656616
],
[
4.816028118133545,
5.611059188842773,
5.613856792449951
],
[
4.914554119110107,
7.3710150718688965,
8.188482284545898
],
[
6.756669044494629,
2.500032901763916,
2.8504719734191895
],
[
3.283384084701538,
2.020297050476074,
5.476480007171631
],
[
0.7736909985542297,
5.476353168487549,
10.135071754455566
],
[
0.9192280173301697,
3.421999931335449,
6.304269790649414
],
[
2.865096092224121,
3.6313860416412354,
8.935800552368164
],
[
3.1674420833587646,
4.716339111328125,
0.9052979946136475
],
[
5.745619773864746,
5.372391223907471,
2.6128499507904053
],
[
2.408576011657715,
6.630986213684082,
7.117411136627197
],
[
3.2214341163635254,
1.7629120349884033,
2.4295620918273926
],
[
7.538242816925049,
7.938201904296875,
9.254419326782227
],
[
6.190306186676025,
3.1466898918151855,
0.3983680009841919
],
[
5.640107154846191,
5.452118873596191,
10.103105545043945
],
[
5.2793660163879395,
4.094392776489258,
7.686628818511963
],
[
5.33519983291626,
1.701172947883606,
7.742937088012695
],
[
3.957667112350464,
1.130383014678955,
10.278108596801758
],
[
1.0151530504226685,
0.9984229803085327,
0.24922800064086914
],
[
0.9915329813957214,
3.3708910942077637,
1.7299809455871582
],
[
2.655216932296753,
1.1464829444885254,
7.774094104766846
],
[
0.12996000051498413,
2.5283539295196533,
8.801206588745117
],
[
0.5479239821434021,
0.3714750111103058,
3.459731101989746
],
[
2.6685609817504883,
7.09480094909668,
1.7616839408874512
],
[
6.517491817474365,
3.0200209617614746,
5.406626224517822
],
[
0.22590899467468262,
6.152163028717041,
2.2318758964538574
],
[
7.4020819664001465,
5.772705078125,
7.702075958251953
],
[
5.81273889541626,
0.31950700283050537,
4.735313892364502
],
[
7.460177898406982,
5.512250900268555,
4.8474040031433105
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8044611539686342650645722566836165552685267664089509169490098650101865441990158365003806093490926196545547254321761093699104062457353656945128157700102101 | 1 | VASP | DFT-PBE | null | [
[
-0.5083039999008179,
-0.28417888283729553,
0.5560029745101929
],
[
-0.8275227546691895,
0.5410187840461731,
-0.4623619019985199
],
[
-0.2901800572872162,
-0.08423078060150146,
0.2736929953098297
],
[
-0.1715703159570694,
-0.2466541975736618,
-0.08047900348901749
],
[
-0.12504111230373383,
0.3717118501663208,
-0.4202454686164856
],
[
-0.23570699989795685,
-1.1166073083877563,
0.08923736214637756
],
[
-0.075291708111763,
-0.2336481809616089,
0.30335769057273865
],
[
0.29883867502212524,
0.6329118609428406,
-0.9209582209587097
],
[
-0.021528299897909164,
-0.18947243690490723,
-0.2014746367931366
],
[
0.5298071503639221,
0.23438648879528046,
0.02150936983525753
],
[
-0.08784324675798416,
0.21522468328475952,
-0.09241551905870438
],
[
0.6691974997520447,
-0.46838414669036865,
0.1632954478263855
],
[
-0.6192334890365601,
-0.20174981653690338,
-0.07415896654129028
],
[
0.5147191286087036,
-1.170594334602356,
0.07088694721460342
],
[
0.022371549159288406,
0.12265568226575851,
0.11549720913171768
],
[
-0.7224125266075134,
-0.5324130654335022,
-1.200950264930725
],
[
-0.00998173002153635,
-0.7999405264854431,
-0.17393475770950317
],
[
-0.08990102261304855,
1.1506071090698242,
-0.14733333885669708
],
[
-0.1348130851984024,
1.249737024307251,
0.3115769028663635
],
[
0.6607271432876587,
-0.5724790692329407,
-0.3309311270713806
],
[
0.1094994992017746,
0.03872254118323326,
0.2659314274787903
],
[
1.3367197513580322,
0.18342313170433044,
1.2059481143951416
],
[
-0.18982459604740143,
-0.10181155055761337,
0.06629931181669235
],
[
-0.4845844805240631,
-0.07426761090755463,
0.933072030544281
],
[
-0.24222750961780548,
0.5606978535652161,
-0.40054407715797424
],
[
0.04592388868331909,
0.5294328927993774,
0.13203206658363342
],
[
0.21895858645439148,
0.762350857257843,
-0.22964735329151154
],
[
-0.6241251826286316,
-0.380571186542511,
0.3530409038066864
],
[
-0.29688575863838196,
-0.4883565306663513,
0.027387190610170364
],
[
0.3809097707271576,
-0.11842384934425354,
-0.2664993107318878
],
[
0.3874112665653229,
0.09408421069383621,
0.18649041652679443
],
[
0.5818890929222107,
0.37676605582237244,
-0.07336028665304184
]
]
| null | [
[
-20.180028915405273,
2.6062750816345215,
1.178110957145691
],
[
2.6062750816345215,
-13.23075008392334,
1.3768459558486938
],
[
1.178110957145691,
1.3768459558486938,
-19.999393463134766
]
]
| true | null | null | -108.893394 | null | 0.753854 | 1.809634 | {"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 | 2024-08-16T14:33:28 | 11760899143336618409999635033419533606502900996760687597285005152632079371654774380642637437888355252863378806625130634892385737000131016080505386910255112 | PO_1176089914333661840999963 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter1_0_mp-134_elastic_B222_dist03_4_7"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 11957504020559988312421900244339938541713075461011003714205196750321707067437413508083155785196149889610089127658316091290991091337742050425653494998569880 | CO_1195750402055998831242190 | 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
]
]
| [
[
2.4980740547180176,
1.06973397731781,
0.6802399754524231
],
[
0.7929549813270569,
6.057953834533691,
5.441961765289307
],
[
5.179121017456055,
1.9277780055999756,
0.3087430000305176
],
[
5.085724830627441,
4.397418975830078,
1.1284890174865723
],
[
3.279017925262451,
0.7264869809150696,
4.586300849914551
],
[
3.462585926055908,
2.6146979331970215,
2.549546957015991
],
[
4.879691123962402,
0.4390229880809784,
2.324337959289551
],
[
2.397736072540283,
5.007510185241699,
2.6830499172210693
],
[
7.686278820037842,
3.8171229362487793,
5.6984357833862305
],
[
8.110160827636719,
1.5748820304870605,
0.6154159903526306
],
[
1.4695229530334473,
2.9023149013519287,
4.40838098526001
],
[
4.1023478507995605,
4.041965961456299,
4.792006969451904
],
[
8.010971069335938,
4.446802139282227,
1.8499449491500854
],
[
6.534095764160156,
2.6853880882263184,
3.4823720455169678
],
[
6.482574939727783,
5.68578577041626,
4.146650791168213
],
[
2.1683499813079834,
4.133131980895996,
0.39111199975013733
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6029049140519529223520611783450139717166495137207122545944247547648291068610739880603832486886375400392479666943480505254550906272852237189137334492900286 | 1 | VASP | DFT-PBE | null | [
[
-0.29551124572753906,
-0.46027469635009766,
-0.14021213352680206
],
[
-0.020385010167956352,
0.28117573261260986,
-0.43097394704818726
],
[
0.34456536173820496,
-0.022415509447455406,
-1.1198663711547852
],
[
0.09651303291320801,
0.7139146327972412,
0.08936619013547897
],
[
0.2138955295085907,
-0.2537767291069031,
-0.19456830620765686
],
[
0.1838788390159607,
0.1346742808818817,
0.2010570764541626
],
[
0.20504677295684814,
-1.012078046798706,
0.5921764373779297
],
[
-0.10521764308214188,
1.228953242301941,
1.1089438199996948
],
[
-0.46896347403526306,
0.11672864109277725,
0.1438065767288208
],
[
-0.28216996788978577,
-0.0021277200430631638,
0.35494160652160645
],
[
-0.05612767115235329,
-0.18589302897453308,
-0.015972759574651718
],
[
0.44194161891937256,
0.20224274694919586,
0.3503574728965759
],
[
0.12273424118757248,
0.01039556972682476,
0.29953914880752563
],
[
-0.3246062695980072,
-0.24628442525863647,
-0.24287137389183044
],
[
0.026070939376950264,
0.10183967649936676,
-0.07752011716365814
],
[
-0.08165393769741058,
-0.6071016788482666,
-0.9181424975395203
]
]
| null | [
[
-13.167095184326172,
-1.5862189531326294,
0.44947099685668945
],
[
-1.5862189531326294,
-6.116161823272705,
0.2238830029964447
],
[
0.44947099685668945,
0.2238830029964447,
-4.495884895324707
]
]
| true | null | null | -54.454052 | null | 0.643711 | 1.65866 | {"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 | 2024-08-16T14:34:30 | 7596763767943573799539531648094165992706562909326290794457793505574102851902046661977149677040241946856513449439008796316931439480421703053816580739836212 | PO_7596763767943573799539531 | {"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_4"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 3472194831064730524715594949542645194358386264636292049398821760004535307549043212742205029160471815193914252453966014202191918125437476288452501851159688 | CO_3472194831064730524715594 | 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
]
]
| [
[
0.27248498797416687,
8.072513580322266,
0.10917399823665619
],
[
0.23867499828338623,
8.0176362991333,
3.281071901321411
],
[
0.2698490023612976,
3.3075740337371826,
0.02695400081574917
],
[
0.2549090087413788,
3.3630189895629883,
3.2801499366760254
],
[
3.1516520977020264,
8.217869758605957,
0.12009499967098236
],
[
3.1230719089508057,
8.200268745422363,
3.2602550983428955
],
[
3.2355809211730957,
3.3341989517211914,
0.0797400027513504
],
[
3.2196340560913086,
3.3484129905700684,
3.230375051498413
],
[
1.6816339492797852,
1.6297999620437622,
1.684587001800537
],
[
1.7159910202026367,
1.5992380380630493,
4.8660078048706055
],
[
1.7433630228042603,
5.101137161254883,
1.616713047027588
],
[
1.7742019891738892,
5.052975177764893,
4.877614974975586
],
[
4.639431953430176,
1.5891460180282593,
1.6925259828567505
],
[
4.616252899169922,
1.5476579666137695,
4.874032020568848
],
[
4.6856489181518555,
5.288856029510498,
1.6292309761047363
],
[
4.6666131019592285,
5.276936054229736,
4.911362171173096
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 13121839742184716714844306586289290498398457810418683560616208800258019908922670473952561420015029279271586003428212606117965172909984616755936967716446834 | 1 | VASP | DFT-PBE | null | [
[
-0.12502308189868927,
-0.5220167636871338,
-0.035663481801748276
],
[
-0.08324819058179855,
-0.5037834644317627,
0.0207511093467474
],
[
-0.25699713826179504,
0.3715357780456543,
-0.012658949941396713
],
[
-0.23018763959407806,
0.35614901781082153,
0.03670432046055794
],
[
0.040175341069698334,
-0.73939448595047,
-0.021200789138674736
],
[
0.08198743313550949,
-0.7924785614013672,
-0.022670729085803032
],
[
0.10900124907493591,
0.19318388402462006,
-0.07226835191249847
],
[
0.15394936501979828,
0.3473777174949646,
0.09586963057518005
],
[
-0.11796694248914719,
-0.295654296875,
0.026143690571188927
],
[
-0.11274141818284988,
-0.268806517124176,
0.010022579692304134
],
[
-0.048841871321201324,
0.7381319403648376,
0.013286939822137356
],
[
-0.04778559133410454,
0.7529271245002747,
0.021422959864139557
],
[
0.27319830656051636,
-0.37074416875839233,
0.0002462299889884889
],
[
0.22811424732208252,
-0.28678879141807556,
-0.014675119891762733
],
[
0.062274541705846786,
0.5309858918190002,
-0.005543900188058615
],
[
0.07410456240177155,
0.4894244074821472,
-0.039761241525411606
]
]
| null | [
[
-9.172033309936523,
-0.517723023891449,
-0.022453999146819115
],
[
-0.517723023891449,
-5.171209812164307,
0.4896419942378998
],
[
-0.022453999146819115,
0.4896419942378998,
-10.975763320922852
]
]
| true | null | null | -56.492531 | null | 0.50336 | 0.797031 | {"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 | 2024-08-16T14:34:59 | 8539362842000033619046242993534860838593234633623335537388142928644910737728293863225419624309171207658866311920110618356918284641936622856746509150749185 | PO_8539362842000033619046242 | {"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 | 11913170175117760475294001760060291619719642514771328773782711901840701587286697096060256542265661133055941300714626224475586337359587230459702318937609936 | CO_1191317017511776047529400 | 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
]
]
| [
[
2.797780990600586,
1.925413966178894,
0.04002299904823303
],
[
0.024073999375104904,
2.2686049938201904,
2.3272390365600586
],
[
1.8558939695358276,
0.37292298674583435,
1.9947210550308228
],
[
4.46680212020874,
7.765974044799805,
7.955414772033691
],
[
5.909066200256348,
2.256587028503418,
0.16570599377155304
],
[
4.236480236053467,
1.4427319765090942,
1.9751709699630737
],
[
6.508539199829102,
0.10849399864673615,
2.177983045578003
],
[
0.027164999395608902,
4.059647083282471,
7.8655009269714355
],
[
1.9307899475097656,
6.131795883178711,
0.058428000658750534
],
[
8.060598373413086,
6.277275085449219,
2.3267359733581543
],
[
1.6196370124816895,
4.3511857986450195,
1.9850740432739258
],
[
3.5727460384368896,
4.233122825622559,
0.6493279933929443
],
[
5.544617176055908,
4.896952152252197,
7.973628044128418
],
[
4.1377949714660645,
6.3477630615234375,
2.039381980895996
],
[
6.42216682434082,
4.284952163696289,
2.109563112258911
],
[
0.26124700903892517,
0.13544900715351105,
4.2817511558532715
],
[
1.987339973449707,
2.2837140560150146,
4.111152172088623
],
[
0.18972299993038177,
2.3138210773468018,
5.894163131713867
],
[
2.1463379859924316,
0.0838870033621788,
6.223960876464844
],
[
4.00377893447876,
0.05457200109958649,
4.211259841918945
],
[
6.296940803527832,
2.0796399116516113,
3.965691089630127
],
[
4.1594719886779785,
2.0113089084625244,
5.887824058532715
],
[
6.201073169708252,
0.036848001182079315,
6.034913063049316
],
[
0.06026399880647659,
4.2907891273498535,
4.203075885772705
],
[
2.018465995788574,
6.3381781578063965,
4.098787784576416
],
[
0.15154099464416504,
6.139875888824463,
5.941691875457764
],
[
2.3200581073760986,
4.073838233947754,
6.2469658851623535
],
[
4.070615768432617,
4.342490196228027,
3.683140993118286
],
[
6.060186862945557,
6.194540977478027,
4.180935859680176
],
[
3.900378942489624,
6.080132961273193,
5.993732929229736
],
[
5.919144153594971,
3.8807289600372314,
5.899978160858154
],
[
0.579380989074707,
1.0383540391921997,
7.958771228790283
],
[
7.102630138397217,
6.8554182052612305,
0.1843309998512268
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 231380039836481474894236116299668493913369885863470347579442116229433175314434886879628535359092230181858599071764656129718601134404397703327703718797294 | 1 | VASP | DFT-PBE | null | [
[
0.2994133532047272,
0.5489310026168823,
-0.6294617056846619
],
[
0.634854257106781,
-0.05207609012722969,
-1.3115862607955933
],
[
0.35679927468299866,
-1.0470045804977417,
0.7068084478378296
],
[
-0.1711260974407196,
0.22627036273479462,
0.08497761934995651
],
[
0.45159220695495605,
-0.43833568692207336,
-0.45734962821006775
],
[
0.3913954198360443,
0.6537836790084839,
1.3098642826080322
],
[
-1.0089271068572998,
0.8108033537864685,
0.4037415087223053
],
[
0.08790601044893265,
-0.048658668994903564,
0.37428295612335205
],
[
-0.40830540657043457,
1.1384491920471191,
-0.08460316807031631
],
[
1.2371046543121338,
-0.05598708987236023,
0.90341717004776
],
[
-0.3709386885166168,
-0.5422198176383972,
1.2800896167755127
],
[
-0.8780103921890259,
-1.5513852834701538,
0.4201004207134247
],
[
1.6278668642044067,
2.1978955268859863,
-0.6232074499130249
],
[
0.002288389950990677,
0.7767558693885803,
0.3288988769054413
],
[
-0.5944799780845642,
-0.5020368695259094,
0.7800635695457458
],
[
-0.6189590692520142,
0.5205398797988892,
-0.37182483077049255
],
[
1.2489006519317627,
0.06025734171271324,
-0.5738876461982727
],
[
-0.7284342646598816,
-0.19998149573802948,
-0.03466692939400673
],
[
0.38232889771461487,
-0.10239589214324951,
-0.41857799887657166
],
[
0.32819876074790955,
-0.008818569593131542,
-0.4279100298881531
],
[
-1.416680932044983,
-0.02657685987651348,
0.7064269185066223
],
[
0.09138868004083633,
0.009540960192680359,
-0.053419701755046844
],
[
0.36617106199264526,
0.5229575634002686,
-0.09342677891254425
],
[
0.03857291117310524,
-0.077825628221035,
-0.14722399413585663
],
[
0.6179273128509521,
-0.7846710085868835,
-0.6186335682868958
],
[
-0.23074044287204742,
0.15161874890327454,
0.8653509616851807
],
[
-0.42628899216651917,
-0.28472065925598145,
-0.3530419170856476
],
[
-0.32402607798576355,
-1.0590794086456299,
0.4084531366825104
],
[
-0.14631469547748566,
-0.08573252707719803,
-0.15694621205329895
],
[
0.7866740822792053,
-0.18210552632808685,
0.12237060070037842
],
[
0.6513990759849548,
-0.02016579918563366,
-1.6571624279022217
],
[
-2.459042549133301,
-0.6885167360305786,
0.9045457243919373
],
[
0.18146350979804993,
0.14048978686332703,
-1.5864684581756592
]
]
| null | [
[
33.20733642578125,
3.235572099685669,
-5.21847677230835
],
[
3.235572099685669,
27.89163589477539,
2.1001229286193848
],
[
-5.21847677230835,
2.1001229286193848,
37.59666442871094
]
]
| true | null | null | -116.209808 | null | 1.103841 | 2.805189 | {"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 | 2024-08-16T14:43:51 | 3433572876666002528342956023290287881412551883921100270267651266612952158771095328058447303610861705628202283668213027989293010185372033162535624312889286 | PO_3433572876666002528342956 | {"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_8"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 6316610180956769292117937333684551195444160213442092139767930567116708848026507742121833459669201503662196235523993280524232059132132412653446541958925988 | CO_6316610180956769292117937 | 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,
10.50121784210205
]
]
| [
[
6.240211009979248,
1.2526659965515137,
9.091691970825195
],
[
0.4110740125179291,
7.867197036743164,
5.140503883361816
],
[
6.717912197113037,
6.335230827331543,
10.19611644744873
],
[
1.4227780103683472,
2.2366058826446533,
4.455068111419678
],
[
0.7394480109214783,
0.6524540185928345,
10.413437843322754
],
[
5.132171154022217,
7.94622278213501,
2.070713996887207
],
[
5.070659160614014,
3.8092761039733887,
9.86049747467041
],
[
4.001828193664551,
3.766124963760376,
4.170127868652344
],
[
6.758543968200684,
2.2249739170074463,
1.0746630430221558
],
[
0.5480390191078186,
1.5725250244140625,
7.530086994171143
],
[
1.2880549430847168,
5.105975151062012,
3.5154929161071777
],
[
6.9839887619018555,
6.79024076461792,
7.218317031860352
],
[
3.5414950847625732,
1.5126999616622925,
0.4210529923439026
],
[
3.4829630851745605,
1.0211869478225708,
7.315821170806885
],
[
3.770364999771118,
5.1254987716674805,
1.7458479404449463
],
[
4.221683979034424,
4.054294109344482,
6.8961710929870605
],
[
2.3872580528259277,
7.917449951171875,
2.616368055343628
],
[
1.6681989431381226,
7.105559825897217,
7.602745056152344
],
[
1.2669719457626343,
3.1086349487304688,
1.3496270179748535
],
[
1.6314209699630737,
4.108351230621338,
6.408473014831543
],
[
7.757216930389404,
7.3521528244018555,
2.3268280029296875
],
[
6.131814956665039,
1.5917019844055176,
6.5113749504089355
],
[
6.579836845397949,
4.591754913330078,
2.465780019760132
],
[
6.995984077453613,
4.3098368644714355,
5.302011966705322
],
[
2.3095650672912598,
3.012686014175415,
8.963388442993164
],
[
4.150436878204346,
0.9011499881744385,
4.5505242347717285
],
[
1.296455979347229,
5.517274856567383,
10.116253852844238
],
[
3.1200571060180664,
6.374578952789307,
5.259524822235107
],
[
7.131651878356934,
3.9833950996398926,
8.095105171203613
],
[
6.585378170013428,
2.113645076751709,
3.8121941089630127
],
[
3.8174030780792236,
7.004353046417236,
9.920343399047852
],
[
6.084889888763428,
7.057925224304199,
4.527884006500244
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6887340331013101480514009488849080752331600854321183750689942266733955092830156735540319266809494294607152793274446286923683537639306724323019692706436559 | 1 | VASP | DFT-PBE | null | [
[
-0.18709930777549744,
-0.4999755322933197,
0.35910093784332275
],
[
0.622171938419342,
0.09680917859077454,
-0.08877696096897125
],
[
-0.25744032859802246,
0.09093508124351501,
-0.056021418422460556
],
[
0.11879345029592514,
-0.0583658292889595,
-0.31370019912719727
],
[
0.11904033273458481,
-0.19162392616271973,
-0.11587615311145782
],
[
-0.12984855473041534,
-0.022392600774765015,
-0.35904309153556824
],
[
-0.37769103050231934,
0.19871163368225098,
0.17808839678764343
],
[
0.04400220140814781,
-0.03507447987794876,
-0.12839509546756744
],
[
-0.22962479293346405,
-0.3349776566028595,
0.06821554899215698
],
[
0.241712749004364,
-0.1407434046268463,
-0.14223192632198334
],
[
0.00766105018556118,
-0.002049709903076291,
-0.10249985009431839
],
[
-0.11333730816841125,
-0.09444625675678253,
0.2492610067129135
],
[
0.0924016535282135,
0.17136406898498535,
0.024866489693522453
],
[
0.2163858860731125,
0.07245004922151566,
0.14584088325500488
],
[
-0.14641618728637695,
0.24832437932491302,
-0.18499194085597992
],
[
0.6830039620399475,
-0.06859836727380753,
0.4953858554363251
],
[
-0.17285038530826569,
-0.13567470014095306,
-0.03624080866575241
],
[
0.18465134501457214,
-0.559475302696228,
0.270740270614624
],
[
0.36505717039108276,
0.2244722545146942,
0.16793283820152283
],
[
-0.557064950466156,
0.40930813550949097,
0.062079258263111115
],
[
0.2516832947731018,
-0.09326694905757904,
-0.19954386353492737
],
[
-0.35395538806915283,
0.07388502359390259,
-0.6140925884246826
],
[
-0.08125638216733932,
0.40704473853111267,
-0.027350109070539474
],
[
-0.03932227939367294,
0.3086215555667877,
0.24687978625297546
],
[
0.18749025464057922,
0.48727601766586304,
0.22421087324619293
],
[
-0.38969987630844116,
0.23608458042144775,
0.012124660424888134
],
[
0.26390406489372253,
-0.0132195595651865,
-0.11376354843378067
],
[
0.0865846797823906,
0.1386789232492447,
0.00774830998852849
],
[
0.10519363731145859,
0.24715451896190643,
-0.06499326229095459
],
[
-0.05965530127286911,
-0.48947232961654663,
-0.13990773260593414
],
[
-0.006356569938361645,
-0.1038675308227539,
0.011571809649467468
],
[
-0.4881857931613922,
-0.5679095983505249,
0.16337889432907104
]
]
| null | [
[
-26.561534881591797,
0.672747015953064,
1.412572979927063
],
[
0.672747015953064,
-29.993322372436523,
0.44337600469589233
],
[
1.412572979927063,
0.44337600469589233,
-26.905227661132812
]
]
| true | null | null | -111.365517 | null | 0.404141 | 0.846527 | {"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 | 9131221457345501714403840838766718811257972415353171657069498977037242232090949346991386912913588565627054467101145777542311873167726409362128661929220490 | PO_9131221457345501714403840 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter1_0_mp-134_elastic_B222_dist03_4_6"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 11924833355269508439229065731768844105850696394055888847550355016761424723605536550872589022789798268935037424903783597588154152146665312286152197890590668 | CO_1192483335526950843922906 | 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
]
]
| [
[
7.846631050109863,
0.02302199974656105,
1.0506629943847656
],
[
8.027978897094727,
0.2611269950866699,
3.622591018676758
],
[
0.020129000768065453,
4.240851879119873,
0.7656199932098389
],
[
7.896875858306885,
4.061062812805176,
3.9052419662475586
],
[
4.0013108253479,
0.1783829927444458,
0.7544689774513245
],
[
3.7818920612335205,
0.0921420007944107,
3.75115704536438
],
[
3.8271288871765137,
4.080473899841309,
1.0454610586166382
],
[
4.0925188064575195,
4.167602062225342,
3.628612995147705
],
[
8.060508728027344,
2.2274460792541504,
2.178363084793091
],
[
0.2051990032196045,
2.0505969524383545,
5.268650054931641
],
[
0.18937300145626068,
6.162913799285889,
2.457808017730713
],
[
0.021376000717282295,
6.184418201446533,
5.00896692276001
],
[
4.236877918243408,
2.05051589012146,
2.407987117767334
],
[
4.0793352127075195,
2.1886560916900635,
5.010166168212891
],
[
4.099230766296387,
6.244710922241211,
2.235779047012329
],
[
4.183709144592285,
6.074260234832764,
5.2763800621032715
],
[
1.9431049823760986,
7.889904022216797,
2.2811789512634277
],
[
1.8750089406967163,
8.072697639465332,
5.322446823120117
],
[
1.7968629598617554,
3.995656967163086,
2.4356260299682617
],
[
1.9878560304641724,
3.9024550914764404,
5.003849983215332
],
[
5.860229015350342,
8.076074600219727,
2.497180938720703
],
[
5.996582984924316,
7.81545877456665,
5.014247894287109
],
[
6.118842124938965,
3.757174015045166,
2.205967903137207
],
[
5.907992839813232,
4.023299217224121,
5.333286762237549
],
[
2.2611379623413086,
2.051832914352417,
1.010820984840393
],
[
2.0446600914001465,
1.8616559505462646,
3.6321070194244385
],
[
1.9733970165252686,
5.8969831466674805,
0.8193659782409668
],
[
2.238852024078369,
6.008716106414795,
3.8370940685272217
],
[
6.015186786651611,
1.7553189992904663,
0.7360630035400391
],
[
6.285940170288086,
2.0339488983154297,
3.8814990520477295
],
[
6.274082183837891,
6.0144429206848145,
1.034688949584961
],
[
6.095917224884033,
5.801962852478027,
3.5209739208221436
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11369505673707707519327110198640293827787208549933416191533993997320300249715567545213568278427826281044903611548152733366250798313357988847290837867310187 | 1 | VASP | DFT-PBE | null | [
[
0.33296796679496765,
-0.01823904924094677,
-0.9318607449531555
],
[
0.32599127292633057,
-0.7221148014068604,
0.8471892476081848
],
[
-0.12353157252073288,
-0.08599284291267395,
0.8230519890785217
],
[
0.04678931087255478,
-0.20424771308898926,
-1.0247480869293213
],
[
0.18885935842990875,
-0.2830747365951538,
0.838068962097168
],
[
0.7764241099357605,
-0.9902429580688477,
1.1721140146255493
],
[
0.48685765266418457,
-0.03519618883728981,
-0.18958331644535065
],
[
-0.448013573884964,
0.600803792476654,
-0.11957765370607376
],
[
0.6415742635726929,
-0.3505787253379822,
-0.1580854058265686
],
[
0.018873969092965126,
-0.27196812629699707,
0.6272709965705872
],
[
-0.16047370433807373,
-1.1001379489898682,
0.23651817440986633
],
[
-0.1463269591331482,
1.5341053009033203,
-0.10445357859134674
],
[
0.2075543850660324,
-0.01632227934896946,
0.10309769213199615
],
[
-0.28899598121643066,
0.29958897829055786,
0.1384003609418869
],
[
-0.6901135444641113,
-0.019228599965572357,
-0.4472143352031708
],
[
0.457904189825058,
-0.060721419751644135,
-0.3561219274997711
],
[
0.26499417424201965,
0.5683096647262573,
-1.139005422592163
],
[
-0.9996044635772705,
-0.15494295954704285,
-0.6807395219802856
],
[
0.44764938950538635,
0.513279139995575,
0.2159746289253235
],
[
0.7906694412231445,
-0.3213726282119751,
0.28892019391059875
],
[
-0.03352450951933861,
-0.1718510538339615,
-0.5782192349433899
],
[
0.21257391571998596,
0.10628446936607361,
-0.34614384174346924
],
[
-0.6822662949562073,
0.6874281764030457,
-0.6423014998435974
],
[
-0.47457417845726013,
-0.00918641034513712,
-0.35990846157073975
],
[
-0.8644622564315796,
-0.4642416834831238,
0.09594915807247162
],
[
-0.3288150131702423,
0.0886327400803566,
-0.16186541318893433
],
[
0.8985337615013123,
0.00952167995274067,
0.12012264132499695
],
[
-0.2850055694580078,
0.41678544878959656,
-0.004860320128500462
],
[
0.7945141196250916,
0.30533742904663086,
0.38401028513908386
],
[
-0.7145736813545227,
-0.4183976948261261,
0.09277857095003128
],
[
-0.450796514749527,
0.2800539433956146,
-0.060322560369968414
],
[
-0.2016763836145401,
0.2880631983280182,
1.3215588331222534
]
]
| null | [
[
146.88978576660156,
0.8505929708480835,
0.8970209956169128
],
[
0.8505929708480835,
147.41322326660156,
-0.09429600089788437
],
[
0.8970209956169128,
-0.09429600089788437,
137.2469024658203
]
]
| true | null | null | -93.21167 | null | 0.859037 | 1.719671 | {"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 | 2024-08-16T15:41:43 | 6195238785051797197329963512503293201909457072339736027184080499031206555745022589681979340239306126190927740242014111055512190145268696179896999120604548 | PO_6195238785051797197329963 | {"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_0"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 9016948239598980657935078466197190766053578026781021614056716892090263767887118844653098629006903694446746409298216859849897976277040891583572515871614549 | CO_9016948239598980657935078 | 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
]
]
| [
[
0.24878400564193726,
0.22414399683475494,
7.9427618980407715
],
[
0.25732600688934326,
0.25742998719215393,
3.341279983520508
],
[
0.23258300125598907,
3.1772170066833496,
8.067814826965332
],
[
0.24602599442005157,
3.268141984939575,
3.3770580291748047
],
[
3.1938650608062744,
0.2298170030117035,
8.084746360778809
],
[
3.240535020828247,
0.267628014087677,
3.356513023376465
],
[
3.171221971511841,
3.1596920490264893,
8.220074653625488
],
[
3.209989070892334,
3.228766918182373,
3.378628969192505
],
[
1.6916160583496094,
1.7174309492111206,
1.5893839597702026
],
[
1.7394219636917114,
1.763677954673767,
5.083651065826416
],
[
1.7044579982757568,
4.671714782714844,
1.5630580186843872
],
[
1.7262680530548096,
4.742093086242676,
5.255878925323486
],
[
4.672761917114258,
1.7049800157546997,
1.576267957687378
],
[
4.716397762298584,
1.7521189451217651,
5.223678112030029
],
[
4.664719104766846,
4.655858039855957,
1.5582419633865356
],
[
4.6875481605529785,
4.738330841064453,
5.357429027557373
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6301157593043179769320570755816903079426639740994709105031916573314934016387199685116662381876565094180021571165355102685509056692362520243780011618872223 | 1 | VASP | DFT-PBE | null | [
[
0.03282143920660019,
0.07770652323961258,
-0.6022021174430847
],
[
-0.05133194848895073,
-0.0442492812871933,
0.4130725860595703
],
[
0.044986970722675323,
-0.06417305022478104,
-0.8043898940086365
],
[
-0.03490468114614487,
-0.045898329466581345,
0.2927905023097992
],
[
-0.06585364788770676,
0.06356991082429886,
-0.8044007420539856
],
[
-0.06973858922719955,
-0.09213144332170486,
0.32284078001976013
],
[
-0.0035412199795246124,
0.0002502799907233566,
-1.065982460975647
],
[
0.08990786224603653,
0.11159315705299377,
0.20026704668998718
],
[
-0.02876053936779499,
-0.061447639018297195,
-0.24510173499584198
],
[
0.014100790023803711,
0.002299749990925193,
1.0144318342208862
],
[
0.0022040801122784615,
0.06400983035564423,
-0.28149303793907166
],
[
0.11230780184268951,
-0.09048614650964737,
0.7647771835327148
],
[
0.09485001116991043,
0.023233110085129738,
-0.31599923968315125
],
[
-0.08771287649869919,
0.10119327157735825,
0.8038974404335022
],
[
0.042050719261169434,
0.07891491055488586,
-0.33940768241882324
],
[
-0.09141384810209274,
-0.12437453866004944,
0.6468900442123413
]
]
| null | [
[
-1.3487839698791504,
0.10426100343465805,
-0.4736019968986511
],
[
0.10426100343465805,
-1.2352319955825806,
-1.0070669651031494
],
[
-0.4736019968986511,
-1.0070669651031494,
-1.7861969470977783
]
]
| true | null | null | -57.477028 | null | 0.568474 | 1.065988 | {"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 | 2024-08-16T14:41:19 | 7897948478284427925418987406638591489816691484920431447243961197241120050818251436285805893360946692694854413429637551604190587329034237099434766534606717 | PO_7897948478284427925418987 | {"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 | 10822220826738163098133169351809954272453430543613195340481857841119239817530641529172009316102091302458799975857079766906979314811673176125927853612862366 | CO_1082222082673816309813316 | 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
]
]
| [
[
0.05628100037574768,
0.09171199798583984,
0.004435999784618616
],
[
0.033548999577760696,
0.08211000263690948,
3.246584892272949
],
[
0.09047900140285492,
3.218324899673462,
8.370685577392578
],
[
5.841169834136963,
3.260715961456299,
3.2808279991149902
],
[
3.2780520915985107,
0.07509099692106247,
0.01483600027859211
],
[
3.255584955215454,
0.06670799851417542,
3.2952919006347656
],
[
3.249011993408203,
3.2607688903808594,
8.3582181930542
],
[
3.2771239280700684,
3.29911208152771,
3.2661330699920654
],
[
1.6627240180969238,
1.7075309753417969,
1.7578320503234863
],
[
1.6560369729995728,
1.712496042251587,
4.850200176239014
],
[
1.6301120519638062,
4.813147068023682,
1.700639009475708
],
[
1.7017619609832764,
4.908959865570068,
4.845337867736816
],
[
4.871572971343994,
1.6440000534057617,
1.6434789896011353
],
[
4.913218021392822,
1.6582059860229492,
4.956599235534668
],
[
4.867788791656494,
4.839362144470215,
1.6573740243911743
],
[
4.845806121826172,
4.851524829864502,
4.9442667961120605
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12929652963142980620103683197505376216945775744451860768579533993189166236284888541842014270794118531992669292642639683562545309031122189589077125193185368 | 1 | VASP | DFT-PBE | null | [
[
2.03719162940979,
1.4174264669418335,
-3.8648407459259033
],
[
2.9675228595733643,
2.919809103012085,
1.0429219007492065
],
[
1.004572868347168,
-0.2666708827018738,
-1.4958311319351196
],
[
2.1046407222747803,
-0.3528238832950592,
0.301861047744751
],
[
-0.8902935981750488,
0.9729564785957336,
-1.2043163776397705
],
[
0.07248315215110779,
2.04256010055542,
-0.36853522062301636
],
[
-0.48458659648895264,
-0.5527651906013489,
-0.25921621918678284
],
[
-0.6448063850402832,
-0.8151693344116211,
0.2959606647491455
],
[
0.6290697455406189,
0.2770472466945648,
-0.5125239491462708
],
[
0.7290867567062378,
0.5497702956199646,
0.36836671829223633
],
[
0.7097349762916565,
-1.3360029458999634,
-0.5832669734954834
],
[
-0.12000927329063416,
-1.3827546834945679,
1.8635976314544678
],
[
-2.081064224243164,
0.6805323362350464,
-0.24451521039009094
],
[
-1.3531150817871094,
0.38310307264328003,
1.6724228858947754
],
[
-3.331834077835083,
-3.1350529193878174,
-0.9149045944213867
],
[
-1.3486039638519287,
-1.4019713401794434,
3.9028422832489014
]
]
| null | [
[
21.142139434814453,
2.3113229274749756,
-2.6740810871124268
],
[
2.3113229274749756,
20.154441833496094,
-2.773236036300659
],
[
-2.6740810871124268,
-2.773236036300659,
26.092899322509766
]
]
| true | null | null | -51.408272 | null | 2.361627 | 4.665482 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:06:37 | 10061202475002007605443529878747301377651708530257876567144717565906448218031391237038705824368289358052791052092205059692261254379524555112767984812840246 | PO_1006120247500200760544352 | {"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 | 11915656471979761737114041042779223274236350437528781289312711430329242449524747974052127915804523244587048433787801514952969668000945231124015566160459550 | CO_1191565647197976173711404 | 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
]
]
| [
[
0.2322629988193512,
1.9822310209274292,
3.3266100883483887
],
[
0.17967799305915833,
1.9958809614181519,
15.59389591217041
],
[
0.23370499908924103,
5.782001972198486,
3.255856990814209
],
[
0.2549639940261841,
5.658180236816406,
15.47968864440918
],
[
3.882962942123413,
1.9252870082855225,
3.2818470001220703
],
[
3.9183928966522217,
1.998494029045105,
15.479674339294434
],
[
3.909898042678833,
5.928458213806152,
3.191869020462036
],
[
3.9187541007995605,
5.7335100173950195,
15.366715431213379
],
[
1.9774409532546997,
0.24744300544261932,
3.2906460762023926
],
[
1.9957009553909302,
0.1783899962902069,
15.594709396362305
],
[
1.920672059059143,
3.859997034072876,
3.249253988265991
],
[
1.998500943183899,
3.9176759719848633,
15.480306625366211
],
[
5.77534294128418,
0.25136300921440125,
3.2774150371551514
],
[
5.658186912536621,
0.25546199083328247,
15.479907035827637
],
[
5.918819904327393,
3.888118028640747,
3.218564987182617
],
[
5.733638763427734,
3.91914701461792,
15.367141723632812
],
[
2.092590093612671,
2.0865700244903564,
2.7617380619049072
],
[
1.9692230224609375,
1.9676400423049927,
13.659372329711914
],
[
2.117063045501709,
5.592645168304443,
2.5875039100646973
],
[
1.9760639667510986,
5.8451080322265625,
13.588149070739746
],
[
5.595551013946533,
2.116976022720337,
2.417041063308716
],
[
5.845694065093994,
1.9759260416030884,
13.588399887084961
],
[
5.60775089263916,
5.603457927703857,
2.1928720474243164
],
[
5.853311061859131,
5.854496955871582,
13.552023887634277
],
[
0.06135199964046478,
0.060364000499248505,
5.100273132324219
],
[
0.05719900131225586,
0.05778200179338455,
17.39772605895996
],
[
0.08336800336837769,
3.9536209106445312,
5.042448997497559
],
[
0.06456500291824341,
3.938404083251953,
17.368581771850586
],
[
3.949779987335205,
0.0803299993276596,
5.040741920471191
],
[
3.938215970993042,
0.06407500058412552,
17.368741989135742
],
[
3.9505460262298584,
3.9530649185180664,
4.923498153686523
],
[
3.945483922958374,
3.9453980922698975,
17.302431106567383
],
[
1.9947999715805054,
0.17845700681209564,
9.170164108276367
],
[
1.9760990142822266,
0.24680399894714355,
21.459543228149414
],
[
1.996806025505066,
3.9189040660858154,
9.282306671142578
],
[
1.9214730262756348,
3.859412908554077,
21.505281448364258
],
[
5.65901517868042,
0.2554070055484772,
9.282144546508789
],
[
5.77855920791626,
0.25269100069999695,
21.477558135986328
],
[
5.737730979919434,
3.919158935546875,
9.392584800720215
],
[
5.9189581871032715,
3.886018991470337,
21.535186767578125
],
[
0.17712600529193878,
1.9947439432144165,
9.16983699798584
],
[
0.23144599795341492,
1.9814410209655762,
21.422744750976562
],
[
0.2554149925708771,
5.6595377922058105,
9.2826509475708
],
[
0.2351119965314865,
5.779882907867432,
21.499797821044922
],
[
3.9189090728759766,
1.997009038925171,
9.281573295593262
],
[
3.882282018661499,
1.9276939630508423,
21.47328758239746
],
[
3.919379949569702,
5.737371921539307,
9.392943382263184
],
[
3.9087069034576416,
5.932641983032227,
21.562049865722656
],
[
0.05385100096464157,
0.054361000657081604,
7.357705116271973
],
[
0.06019200012087822,
0.054349999874830246,
19.653554916381836
],
[
0.06103000044822693,
3.9392049312591553,
7.384345054626465
],
[
0.08042199909687042,
3.955617904663086,
19.709747314453125
],
[
3.9395151138305664,
0.06013600155711174,
7.384057998657227
],
[
3.9497029781341553,
0.07823199778795242,
19.711393356323242
],
[
3.9459030628204346,
3.9468259811401367,
7.448193073272705
],
[
3.9515271186828613,
3.9529991149902344,
19.826204299926758
],
[
1.9691870212554932,
1.9693599939346313,
11.112860679626465
],
[
2.0909008979797363,
2.0852510929107666,
22.008846282958984
],
[
1.9749820232391357,
5.84991979598999,
11.1814546585083
],
[
2.1180419921875,
5.592381000518799,
22.179790496826172
],
[
5.850492000579834,
1.9738789796829224,
11.182401657104492
],
[
5.5955891609191895,
2.1165969371795654,
22.34920310974121
],
[
5.855914115905762,
5.856119155883789,
11.214705467224121
],
[
5.6073408126831055,
5.603184223175049,
0.0306829996407032
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10116097371752003036216994531520808328768394584033089013925025795561626617312739407922606572453375538797257478131821045558243101032797502339106258177877347 | 1 | VASP | DFT-PBE | null | [
[
-1.845986247062683,
-0.32374411821365356,
5.147414684295654
],
[
1.0531630516052246,
0.5243566036224365,
0.5592302680015564
],
[
-1.1906661987304688,
-0.8918139338493347,
3.285236358642578
],
[
0.013360420241951942,
-0.04490477964282036,
-0.1167120486497879
],
[
2.321944236755371,
-0.8476758599281311,
6.898682117462158
],
[
-0.6989526748657227,
0.7084646821022034,
-0.03449789062142372
],
[
2.211150884628296,
-0.21042482554912567,
4.667604923248291
],
[
-0.4941006302833557,
-1.0865761041641235,
-0.7119345664978027
],
[
-0.5048373937606812,
-1.1034992933273315,
5.271210193634033
],
[
0.5297535061836243,
1.071484923362732,
0.5538659691810608
],
[
-1.3517165184020996,
0.9522993564605713,
6.843863487243652
],
[
0.7092697620391846,
-0.7014129161834717,
-0.04625000059604645
],
[
-1.0316816568374634,
-0.3482976257801056,
3.058507204055786
],
[
-0.04373982921242714,
0.015255440026521683,
-0.11327648162841797
],
[
-0.8016318678855896,
1.2998631000518799,
4.629155158996582
],
[
-1.0891785621643066,
-0.5095562934875488,
-0.7149022817611694
],
[
-0.8939990997314453,
-1.1627455949783325,
-12.355283737182617
],
[
-0.029127199202775955,
-0.020103730261325836,
-0.15974362194538116
],
[
-0.6099624633789062,
1.112208604812622,
-13.570602416992188
],
[
0.08306719362735748,
-0.28344979882240295,
0.3029852509498596
],
[
1.0467808246612549,
-0.8089056015014648,
-13.732949256896973
],
[
-0.28250089287757874,
0.08670677244663239,
0.28936517238616943
],
[
0.8361377716064453,
0.4668014645576477,
-8.676652908325195
],
[
-0.28720366954803467,
-0.28030601143836975,
0.638811469078064
],
[
0.6424983143806458,
0.5367090106010437,
1.1157037019729614
],
[
0.2794397473335266,
0.29566776752471924,
-1.4914159774780273
],
[
1.0015569925308228,
0.23156292736530304,
2.1051759719848633
],
[
0.28671005368232727,
-0.1189214289188385,
-0.8553748726844788
],
[
0.09132858365774155,
0.8469654321670532,
2.062425374984741
],
[
-0.11272013187408447,
0.28179219365119934,
-0.837968111038208
],
[
0.16733522713184357,
0.31249481439590454,
1.081559658050537
],
[
0.0028732900973409414,
0.013581300154328346,
-0.0014117599930614233
],
[
0.5330832600593567,
1.0862386226654053,
-0.5720294117927551
],
[
-0.4836970269680023,
-1.0871217250823975,
-5.332156181335449
],
[
0.7263944745063782,
-0.7084770202636719,
0.039378900080919266
],
[
-1.2963801622390747,
0.939592719078064,
-6.923266887664795
],
[
-0.04607833921909332,
0.010063420049846172,
0.10956533998250961
],
[
-1.075378179550171,
-0.3128468096256256,
-3.04091739654541
],
[
-1.132988452911377,
-0.5016390085220337,
0.7217912673950195
],
[
-0.836688220500946,
1.233689785003662,
-4.609650611877441
],
[
1.083419919013977,
0.5302700400352478,
-0.5714093446731567
],
[
-1.80596923828125,
-0.2772277593612671,
-5.1754889488220215
],
[
0.00811185035854578,
-0.0458945706486702,
0.10430355370044708
],
[
-1.126258373260498,
-0.9116122126579285,
-3.275074005126953
],
[
-0.697544515132904,
0.727550208568573,
0.03383380174636841
],
[
2.3011152744293213,
-0.8031176924705505,
-6.922338485717773
],
[
-0.49562591314315796,
-1.12794828414917,
0.7185034155845642
],
[
2.1503219604492188,
-0.22714725136756897,
-4.673041343688965
],
[
0.27613142132759094,
0.2843562960624695,
1.512320637702942
],
[
0.6324660181999207,
0.5188528895378113,
-1.1004093885421753
],
[
0.28618186712265015,
-0.11196044832468033,
0.8965509533882141
],
[
0.9996416568756104,
0.24258111417293549,
-2.0845072269439697
],
[
-0.11218175292015076,
0.2803075909614563,
0.8781623244285583
],
[
0.11146724224090576,
0.8630138635635376,
-2.0446701049804688
],
[
0.005272340029478073,
0.01459277980029583,
0.061397600919008255
],
[
0.1737121045589447,
0.327979177236557,
-1.0494496822357178
],
[
-0.03180772066116333,
-0.02262835018336773,
0.11017463356256485
],
[
-0.9245076179504395,
-1.1919831037521362,
12.552045822143555
],
[
0.08475057780742645,
-0.283316045999527,
-0.34075888991355896
],
[
-0.6102918386459351,
1.1116960048675537,
13.6250581741333
],
[
-0.2840927839279175,
0.08747632056474686,
-0.3358312249183655
],
[
1.0622482299804688,
-0.8204454183578491,
13.6641206741333
],
[
-0.2862401306629181,
-0.277727872133255,
-0.6753341555595398
],
[
0.8030229210853577,
0.4390425682067871,
8.607288360595703
]
]
| null | [
[
323.1851501464844,
3.4817020893096924,
-0.15654900670051575
],
[
3.4817020893096924,
330.8489685058594,
-0.21661299467086792
],
[
-0.15654900670051575,
-0.21661299467086792,
199.76808166503906
]
]
| true | null | null | -137.25766 | null | 3.463667 | 13.79652 | {"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 | 2024-08-16T14:26:07 | 12473359638456861079746017933999714603304742833845004898091851176621437077407074863272783771499128021634276010674386549631223690691929738616569275722306077 | PO_1247335963845686107974601 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter0_T960_8_mp-1239196_elastic_9"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 7467197850282880642319491288490864166348906417893433945458566074148634184134412239687391680519564163921911292226532922511647912742357838699278630099344102 | CO_7467197850282880642319491 | 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
]
]
| [
[
0.16467300057411194,
0.5554670095443726,
1.688454031944275
],
[
6.166871070861816,
5.831385135650635,
4.216098785400391
],
[
5.77368688583374,
4.705595016479492,
1.8390899896621704
],
[
0.7086129784584045,
1.7556430101394653,
3.7775559425354004
],
[
2.245242118835449,
0.16134800016880035,
3.176820993423462
],
[
3.7857489585876465,
5.037854194641113,
3.429002046585083
],
[
3.5247790813446045,
3.81062388420105,
0.9801149964332581
],
[
2.9033639430999756,
2.563138008117676,
2.927720069885254
],
[
2.6349360942840576,
1.5302079916000366,
0.557919979095459
],
[
0.9507039785385132,
3.0387089252471924,
1.3803930282592773
],
[
1.8546470403671265,
5.467043876647949,
1.0240199565887451
],
[
1.3445719480514526,
4.214822769165039,
3.4656031131744385
],
[
4.621012210845947,
0.9392200112342834,
3.5437569618225098
],
[
5.182569980621338,
2.2260611057281494,
1.5124930143356323
],
[
5.548495769500732,
3.4872729778289795,
3.9781570434570312
],
[
4.118092060089111,
6.203604221343994,
1.148798942565918
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12434660328750636325997347895666739734313976708566688612818193556692415195167419560129604753149980600665260563665075968797022240933898296764178116953899186 | 1 | VASP | DFT-PBE | null | [
[
1.4662261009216309,
-0.29069486260414124,
1.358507752418518
],
[
1.0174789428710938,
-0.2411496639251709,
-1.5480612516403198
],
[
0.4662793278694153,
-0.6005275845527649,
0.9046745300292969
],
[
-2.514601945877075,
0.296107679605484,
-0.12080682069063187
],
[
-1.2370259761810303,
0.06879246979951859,
-1.651241660118103
],
[
0.800337553024292,
-1.834763765335083,
-1.0849534273147583
],
[
-0.5909428596496582,
-0.17876535654067993,
-0.5335249900817871
],
[
1.7989798784255981,
0.1816244274377823,
-0.36406782269477844
],
[
0.983802855014801,
-0.34606093168258667,
2.6154720783233643
],
[
1.19438636302948,
0.08048535138368607,
-0.41005125641822815
],
[
-0.8781154751777649,
-0.25908413529396057,
-0.05444836989045143
],
[
0.7779227495193481,
0.8002387285232544,
0.05445022135972977
],
[
0.2210928052663803,
1.6639394760131836,
-0.35660824179649353
],
[
-2.5250232219696045,
0.3757220208644867,
0.33327823877334595
],
[
-1.4517046213150024,
-1.0907409191131592,
-0.2154025435447693
],
[
0.4708976149559021,
1.3748642206192017,
1.0728753805160522
]
]
| null | [
[
80.87579345703125,
-19.903303146362305,
1.960373044013977
],
[
-19.903303146362305,
88.28069305419922,
-1.1143440008163452
],
[
1.960373044013977,
-1.1143440008163452,
62.2406005859375
]
]
| true | null | null | -44.565445 | null | 1.790453 | 2.815727 | {"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 | 2024-08-16T15:16:27 | 6108710142032645979874118887572570339333003092301448930221131888810585593428583044084947662941062127932783765827642305992731798040375488562662390513267239 | PO_6108710142032645979874118 | {"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_0"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 88446308445645632497305269165598057092006614093678352055679539757047080458298931306862211779251372754893924938049349143578719190392556372689900870564946 | CO_8844630844564563249730526 | 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
]
]
| [
[
0.19303199648857117,
2.0181961059570312,
3.1422030925750732
],
[
0.2611989974975586,
1.9430749416351318,
15.574050903320312
],
[
0.0888260006904602,
6.002202033996582,
3.2719221115112305
],
[
0.16302500665187836,
5.960928916931152,
15.608512878417969
],
[
3.95504093170166,
1.9183109998703003,
3.064868927001953
],
[
4.007262229919434,
2.0503990650177,
15.432701110839844
],
[
3.9600729942321777,
5.9496917724609375,
3.099632978439331
],
[
3.8328349590301514,
5.8617730140686035,
15.519659996032715
],
[
1.9117560386657715,
7.866580009460449,
3.0743980407714844
],
[
1.9389020204544067,
7.679269790649414,
15.480655670166016
],
[
1.9768400192260742,
3.8987739086151123,
3.13264799118042
],
[
2.0784270763397217,
3.985464096069336,
15.463728904724121
],
[
5.773715019226074,
7.848405838012695,
2.8909640312194824
],
[
5.774549961090088,
7.867379188537598,
15.335892677307129
],
[
5.81690788269043,
3.907733917236328,
2.9596660137176514
],
[
5.686634063720703,
4.081368923187256,
15.441681861877441
],
[
1.987017035484314,
1.913074016571045,
1.1066269874572754
],
[
1.9721879959106445,
1.8310719728469849,
13.735616683959961
],
[
1.8464829921722412,
5.8453779220581055,
1.3018920421600342
],
[
2.0801780223846436,
5.7770209312438965,
13.712862968444824
],
[
5.727752208709717,
1.925536036491394,
1.2003229856491089
],
[
5.794220924377441,
2.0545449256896973,
13.576957702636719
],
[
5.847556114196777,
5.815110206604004,
1.1770999431610107
],
[
5.778077125549316,
6.006765842437744,
13.506159782409668
],
[
7.086764812469482,
0.11780499666929245,
4.974380016326904
],
[
0.12038300186395645,
0.07369700074195862,
17.290098190307617
],
[
0.1176529973745346,
3.977363109588623,
5.025132179260254
],
[
0.11512800306081772,
3.973012924194336,
17.359039306640625
],
[
3.9710469245910645,
0.018008999526500702,
4.928645133972168
],
[
3.906493902206421,
0.03305700048804283,
17.311004638671875
],
[
3.962033987045288,
3.9198079109191895,
4.943756103515625
],
[
3.9841909408569336,
3.9810879230499268,
17.278179168701172
],
[
2.009550094604492,
0.15407200157642365,
9.312239646911621
],
[
1.9329609870910645,
0.01486000046133995,
21.596067428588867
],
[
1.951395034790039,
4.06771993637085,
9.410736083984375
],
[
2.019247055053711,
3.8270459175109863,
21.70199966430664
],
[
5.75848913192749,
7.869943141937256,
9.466695785522461
],
[
5.784750938415527,
0.03806399926543236,
21.826984405517578
],
[
5.862678050994873,
3.919477939605713,
9.406079292297363
],
[
5.696189880371094,
3.841856002807617,
21.726322174072266
],
[
0.1558379977941513,
2.0160419940948486,
9.106571197509766
],
[
0.20124299824237823,
1.9063340425491333,
21.461822509765625
],
[
0.0791189968585968,
5.899349212646484,
9.260951042175293
],
[
0.19205500185489655,
5.878204822540283,
21.5260066986084
],
[
4.07534122467041,
1.9856369495391846,
9.28927230834961
],
[
3.9162299633026123,
2.0051119327545166,
21.815288543701172
],
[
3.9628500938415527,
5.941299915313721,
9.35004997253418
],
[
3.849569082260132,
6.079150199890137,
21.67523765563965
],
[
0.04041299968957901,
0.04949500039219856,
7.439815998077393
],
[
0.019507000222802162,
7.754201889038086,
19.66896629333496
],
[
0.07880699634552002,
3.878519058227539,
7.344886779785156
],
[
0.0818910002708435,
4.046572208404541,
19.70932960510254
],
[
3.9407811164855957,
7.827001094818115,
7.390664100646973
],
[
3.8696789741516113,
0.03648100048303604,
19.840167999267578
],
[
3.9030399322509766,
3.998300075531006,
7.507061004638672
],
[
3.9640939235687256,
3.8952479362487793,
19.82475471496582
],
[
2.0771069526672363,
2.1075680255889893,
11.083562850952148
],
[
1.9662489891052246,
1.8915120363235474,
23.459331512451172
],
[
2.0023550987243652,
5.934607028961182,
11.050726890563965
],
[
1.982105016708374,
5.900903224945068,
23.518579483032227
],
[
5.919126033782959,
1.879078984260559,
11.24302864074707
],
[
5.749295234680176,
1.9831030368804932,
23.589954376220703
],
[
5.772653102874756,
5.875624179840088,
11.158300399780273
],
[
5.877376079559326,
5.821797847747803,
23.598535537719727
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8708275347020883301152582409304821224334735111808125918445117511608453425223821484322192413451419684852368282305396923454933392007364691339954971512343232 | 1 | VASP | DFT-PBE | null | [
[
1.0047389268875122,
-0.6366168856620789,
0.49231451749801636
],
[
0.15730398893356323,
0.8607618808746338,
0.5644661784172058
],
[
1.426267385482788,
-1.0798280239105225,
0.7721912860870361
],
[
0.6650744676589966,
-1.0111175775527954,
0.10355915874242783
],
[
-0.8572664260864258,
0.18386605381965637,
0.22935016453266144
],
[
-0.7187522649765015,
-0.5911060571670532,
0.4589874744415283
],
[
-0.6882225275039673,
-0.46735358238220215,
-0.03578602895140648
],
[
0.6866543889045715,
0.9516187310218811,
0.13195765018463135
],
[
0.7261902689933777,
0.22435714304447174,
0.054520148783922195
],
[
1.1200590133666992,
1.2106359004974365,
-0.10739856958389282
],
[
0.6358566284179688,
0.3076077699661255,
-0.31611204147338867
],
[
-0.48934775590896606,
-0.9442110657691956,
0.290720671415329
],
[
-1.4192737340927124,
0.7477683424949646,
-0.7566986680030823
],
[
-1.6021928787231445,
0.4537074565887451,
-0.6893590092658997
],
[
-1.4651765823364258,
0.3559839427471161,
-0.33164387941360474
],
[
0.015807639807462692,
-0.6769047975540161,
-1.3018914461135864
],
[
0.08779925853013992,
0.0773390382528305,
1.814633846282959
],
[
0.3661765158176422,
0.17118875682353973,
-0.9242899417877197
],
[
0.23151597380638123,
0.03889048844575882,
0.1687670350074768
],
[
-0.4395909309387207,
0.327011376619339,
-1.3498350381851196
],
[
-0.08298955857753754,
0.14418667554855347,
0.6216632723808289
],
[
-0.031914860010147095,
0.19505934417247772,
1.4003937244415283
],
[
-0.3042398989200592,
0.06639876961708069,
1.2572649717330933
],
[
-0.2610243260860443,
-0.1359192132949829,
1.8182761669158936
],
[
0.4932788014411926,
0.12058377265930176,
0.12464755028486252
],
[
0.2679331600666046,
-0.04096449166536331,
0.022810930386185646
],
[
0.23546047508716583,
0.01860341988503933,
-1.6235095262527466
],
[
0.4904211759567261,
-0.2060638964176178,
-1.2276571989059448
],
[
-0.07767392694950104,
0.00774154020473361,
-0.8944985270500183
],
[
0.06483718007802963,
0.06319628655910492,
-0.5566598773002625
],
[
0.04834868013858795,
0.0030385800637304783,
-0.3069368302822113
],
[
-0.30725154280662537,
-0.27597400546073914,
0.6350969076156616
],
[
0.39887380599975586,
-0.6354219317436218,
-0.14601440727710724
],
[
0.31034979224205017,
-0.11655371636152267,
0.2044786959886551
],
[
0.5293938517570496,
-0.6764633059501648,
-0.9488664865493774
],
[
0.08867547661066055,
0.7811703085899353,
-0.16399234533309937
],
[
-1.001530647277832,
0.20638863742351532,
0.40988612174987793
],
[
-1.0660216808319092,
-0.5041346549987793,
0.3634900748729706
],
[
-1.96701979637146,
0.012065939605236053,
0.7899840474128723
],
[
-0.32589492201805115,
0.8854338526725769,
0.6801074743270874
],
[
1.3310731649398804,
-0.5757244825363159,
-0.035857949405908585
],
[
0.5050803422927856,
0.5909324288368225,
-0.450403094291687
],
[
2.003303289413452,
0.6685364842414856,
-1.5623623132705688
],
[
0.6346931457519531,
-0.18187418580055237,
-0.17070360481739044
],
[
-0.8573647737503052,
0.10708796977996826,
-0.20628191530704498
],
[
-0.4187304377555847,
-0.6634098887443542,
-0.8645053505897522
],
[
-0.6033446788787842,
-0.07110626250505447,
-0.6577542424201965
],
[
0.22972990572452545,
-0.9910143613815308,
0.010882450267672539
],
[
0.5207354426383972,
-0.3292863368988037,
-0.0697505995631218
],
[
0.0667191818356514,
0.006418909877538681,
1.1663373708724976
],
[
0.47337713837623596,
0.33264976739883423,
1.4898993968963623
],
[
0.28352802991867065,
-0.28909510374069214,
1.3922498226165771
],
[
-0.012951419688761234,
0.0628058910369873,
1.1676819324493408
],
[
0.3379015624523163,
0.2995787262916565,
0.23712582886219025
],
[
-0.018486859276890755,
-0.010637899860739708,
0.17400342226028442
],
[
-0.27259141206741333,
0.13983115553855896,
0.23857933282852173
],
[
-0.10513336211442947,
-0.20454147458076477,
0.6221976280212402
],
[
-0.3378697335720062,
-0.057288408279418945,
-0.6853399276733398
],
[
-0.050782009959220886,
0.6366844177246094,
1.1779841184616089
],
[
-0.08783929795026779,
-0.002211210085079074,
-0.2705916464328766
],
[
-0.10399661958217621,
0.1351349800825119,
-1.3692585229873657
],
[
0.3720785081386566,
0.06678669899702072,
-1.0981868505477905
],
[
-0.4797423779964447,
-0.14052416384220123,
-0.14322173595428467
],
[
-0.35501331090927124,
0.05428873002529144,
-1.8211212158203125
]
]
| null | [
[
55.390689849853516,
-0.37328898906707764,
-2.69294810295105
],
[
-0.37328898906707764,
44.96285629272461,
-1.5479240417480469
],
[
-2.69294810295105,
-1.5479240417480469,
35.662803649902344
]
]
| true | null | null | -213.49852 | null | 1.092694 | 2.627002 | {"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 | 2024-08-16T15:08:34 | 2946240531611640968800959834105038425809084280567375651606177588810889944545640633911524935947009970018906583113266405466718299622678116489534293260962060 | PO_2946240531611640968800959 | {"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 | 2414042286186592258198344733990590847385952516076271229786743219580898264189563831711189679843871385003017733454355343767769950149508577685538700187114131 | CO_2414042286186592258198344 | 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 | [
[
5.337588787078857,
0,
0
],
[
1.4988069534301758,
3.7085859775543213,
0
],
[
0,
0,
18.593969345092773
]
]
| [
[
0.16315799951553345,
0.36135798692703247,
4.912972927093506
],
[
5.217848777770996,
0.07223699986934662,
14.762534141540527
],
[
2.5552968978881836,
1.534085988998413,
4.849678993225098
],
[
3.1631550788879395,
2.2602200508117676,
14.167731285095215
],
[
3.26436710357666,
3.4828040599823,
3.141357898712158
],
[
3.344655990600586,
0.08074899762868881,
13.39530086517334
],
[
4.705039978027344,
2.7779390811920166,
4.976471900939941
],
[
0.7990990281105042,
1.7912100553512573,
13.642134666442871
],
[
0.91942298412323,
2.0399930477142334,
6.6392741203308105
],
[
5.223031997680664,
2.430103063583374,
16.030437469482422
],
[
4.007166862487793,
0.7694829702377319,
6.748476982116699
],
[
2.0974910259246826,
0.4903790056705475,
15.412095069885254
],
[
4.705603122711182,
2.429079055786133,
8.41014575958252
],
[
5.240445137023926,
0.3162440061569214,
17.003738403320312
],
[
3.184494972229004,
3.350337028503418,
6.720623016357422
],
[
2.902945041656494,
2.19464111328125,
16.638219833374023
],
[
1.0551940202713013,
2.1554970741271973,
18.218242645263672
],
[
1.61136794090271,
3.6967151165008545,
8.47033405303955
],
[
4.082695007324219,
1.4451470375061035,
18.527385711669922
],
[
3.136744976043701,
3.163417100906372,
10.174156188964844
],
[
2.284648895263672,
0.15897700190544128,
17.969919204711914
],
[
2.4202868938446045,
1.313778042793274,
8.485097885131836
],
[
2.4088449478149414,
1.6700429916381836,
1.598338007926941
],
[
6.107353210449219,
1.9101519584655762,
10.111736297607422
],
[
6.254578113555908,
2.279616117477417,
3.24985408782959
],
[
4.460107803344727,
2.1446421146392822,
11.8434476852417
],
[
4.9504828453063965,
3.112168073654175,
1.4160610437393188
],
[
1.6548850536346436,
3.643425941467285,
12.192680358886719
],
[
4.232196807861328,
1.0018409490585327,
3.096398115158081
],
[
2.250291109085083,
1.3106369972229004,
11.759458541870117
],
[
0.4605259895324707,
0.27851399779319763,
1.246014952659607
],
[
3.896635055541992,
0.4931600093841553,
10.287206649780273
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1990397264069576507189940005188325958541963593036364654830768963168023802080159805062328109623390740683645623970501510213657229888043850213127625588424452 | 1 | VASP | DFT-PBE | null | [
[
0.883162796497345,
-0.8793665170669556,
0.7175182700157166
],
[
-0.9498078227043152,
0.25819092988967896,
0.17818118631839752
],
[
-0.0882546678185463,
-0.05034280940890312,
0.45262712240219116
],
[
1.0929545164108276,
-0.19576255977153778,
-1.1065044403076172
],
[
0.2745164632797241,
-0.2531311511993408,
0.9323016405105591
],
[
-0.15625125169754028,
0.4978858232498169,
0.01827413961291313
],
[
0.047037139534950256,
0.356031596660614,
-0.18711747229099274
],
[
0.21577967703342438,
0.011192739941179752,
-0.34019142389297485
],
[
0.8789369463920593,
-0.00895474012941122,
0.025904379785060883
],
[
-0.22575661540031433,
-0.14285673201084137,
-1.023642897605896
],
[
-0.8027326464653015,
0.22689546644687653,
-0.7708591818809509
],
[
-0.21789951622486115,
0.2230074256658554,
0.7420828342437744
],
[
-1.1486607789993286,
1.162548542022705,
-0.22079354524612427
],
[
0.9165047407150269,
0.4034837782382965,
0.08928879350423813
],
[
-0.04953356832265854,
-0.6051213145256042,
-0.3650963604450226
],
[
-0.425975501537323,
-0.3247789442539215,
-0.7684622406959534
],
[
-0.48523810505867004,
0.1850699633359909,
1.3175992965698242
],
[
-0.23323069512844086,
0.6164939999580383,
-0.01903126947581768
],
[
0.17416754364967346,
1.1065629720687866,
1.6685196161270142
],
[
-0.5874063968658447,
-0.2345314770936966,
0.054938770830631256
],
[
-0.012436259537935257,
-1.1272120475769043,
-0.02645375020802021
],
[
0.07193838804960251,
-0.3867788016796112,
-0.142634779214859
],
[
1.081613302230835,
-0.24509568512439728,
-0.428458034992218
],
[
0.32917165756225586,
-0.773307740688324,
0.7500242590904236
],
[
0.43319791555404663,
0.08423072844743729,
0.23100601136684418
],
[
0.6341021060943604,
0.7801297903060913,
1.1586729288101196
],
[
-0.38962435722351074,
-0.709895133972168,
-0.16664691269397736
],
[
0.6809751391410828,
-0.5902153849601746,
-0.7451382279396057
],
[
-1.1891731023788452,
0.6394379734992981,
-0.8645325899124146
],
[
-0.6742109656333923,
-0.3470657467842102,
0.5777586102485657
],
[
-0.6213926076889038,
0.5623762011528015,
-0.8826957941055298
],
[
0.5435436964035034,
-0.23907515406608582,
-0.8564562201499939
]
]
| null | [
[
163.0323028564453,
-4.424840927124023,
6.109248161315918
],
[
-4.424840927124023,
153.2340545654297,
8.759238243103027
],
[
6.109247207641602,
8.759238243103027,
176.5964813232422
]
]
| true | null | null | -86.202972 | null | 1.012742 | 2.00967 | {"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 | 2024-08-16T15:22:52 | 3563129399757970786173425242855758860128826334727220559486832053965163136078058879212052973500510615542604955385093722635690128969174326046372239019899020 | PO_3563129399757970786173425 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter1_1_mp-1183144_elastic_B222_dist03_1_7"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 7824259468487246272626173474112900318553393690287691503134677200753073602743188322004941294545092301160149992450648735732952530740443805523626585459189537 | CO_7824259468487246272626173 | 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
]
]
| [
[
0.09249500185251236,
0.03431199863553047,
4.698566913604736
],
[
0.13204100728034973,
0.061062999069690704,
13.984326362609863
],
[
1.4584319591522217,
2.497994899749756,
4.667232036590576
],
[
1.493427038192749,
2.465327024459839,
14.005343437194824
],
[
1.48062002658844,
-2.4242570400238037,
4.697315216064453
],
[
1.5207699537277222,
-2.3805251121520996,
13.959420204162598
],
[
2.8635380268096924,
0.026266999542713165,
4.679985046386719
],
[
2.8455429077148438,
0.01092199981212616,
13.969042778015137
],
[
1.5458500385284424,
-0.7626789808273315,
6.981513023376465
],
[
1.5190789699554443,
-0.7854350209236145,
16.09627914428711
],
[
2.8580150604248047,
1.692173957824707,
7.038027763366699
],
[
2.765444040298462,
1.6561330556869507,
15.996536254882812
],
[
2.867887020111084,
-3.202054977416992,
7.024094104766846
],
[
3.0259900093078613,
-3.1615309715270996,
16.018407821655273
],
[
4.254557132720947,
-0.8054990172386169,
7.0603861808776855
],
[
4.239847183227539,
-0.7594550251960754,
15.85802936553955
],
[
0.0874359980225563,
-0.019353000447154045,
0.4073309898376465
],
[
0.08186999708414078,
0.054214999079704285,
9.333073616027832
],
[
1.429658055305481,
2.443265914916992,
0.38336899876594543
],
[
1.476986050605774,
2.4616189002990723,
9.358476638793945
],
[
1.573822021484375,
-2.408327102661133,
0.3343220055103302
],
[
1.4723860025405884,
-2.406303882598877,
9.360489845275879
],
[
2.932137966156006,
0.043191999197006226,
0.28457701206207275
],
[
2.8318099975585938,
0.042656999081373215,
9.333450317382812
],
[
1.5363670587539673,
0.8834310173988342,
2.3812549114227295
],
[
1.5310089588165283,
0.8849210143089294,
11.637771606445312
],
[
2.90263295173645,
3.295283079147339,
2.39341402053833
],
[
2.946942090988159,
3.333112955093384,
11.671098709106445
],
[
2.936830997467041,
-1.5527130365371704,
2.3547070026397705
],
[
2.8599610328674316,
-1.5528709888458252,
11.68014907836914
],
[
4.281638145446777,
0.8564850091934204,
2.3905909061431885
],
[
4.322421073913574,
0.8397300243377686,
11.637683868408203
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 13200233885496223271338413778769761723759511397819949837750278208846641977389213134969383266013765608716612049902177040607107579077001861106226146680790914 | 1 | VASP | DFT-PBE | null | [
[
3.0372066497802734,
-0.04749808833003044,
0.18221108615398407
],
[
2.8523285388946533,
-0.11166983842849731,
-2.6753759384155273
],
[
0.4019186198711395,
-3.170225143432617,
0.2655666172504425
],
[
0.24234816431999207,
-3.163141965866089,
-3.547700881958008
],
[
-0.07571451365947723,
3.026364326477051,
0.0773608610033989
],
[
-0.2017269879579544,
2.2623534202575684,
-1.0520904064178467
],
[
-2.899801731109619,
0.29560351371765137,
0.093538299202919
],
[
-2.2884793281555176,
0.633043110370636,
-1.523841142654419
],
[
1.94342041015625,
0.027859380468726158,
0.07225047051906586
],
[
0.15948863327503204,
-0.2634550929069519,
-12.462791442871094
],
[
0.051337629556655884,
-2.93454909324646,
-0.1435834914445877
],
[
-1.0259264707565308,
-0.9437204003334045,
-12.853879928588867
],
[
0.08328758925199509,
2.524665594100952,
-0.06018102914094925
],
[
-0.038839198648929596,
1.5448949337005615,
-14.18330192565918
],
[
-2.5130598545074463,
0.7855274677276611,
-0.2857952415943146
],
[
-1.583988904953003,
1.4005986452102661,
-12.394561767578125
],
[
1.3401250839233398,
-0.9816006422042847,
13.792215347290039
],
[
2.8423287868499756,
-0.3712877929210663,
-0.06744620203971863
],
[
0.52370685338974,
-0.7148751020431519,
13.25178050994873
],
[
0.058917369693517685,
-2.3740735054016113,
0.12796974182128906
],
[
1.5173141956329346,
0.5685421228408813,
12.472208976745605
],
[
0.011402159929275513,
3.003424644470215,
-0.07149182260036469
],
[
-0.5155894160270691,
0.8031753897666931,
11.982234001159668
],
[
-2.3999619483947754,
-0.20375056564807892,
-0.01429212000221014
],
[
2.400836229324341,
-0.49908551573753357,
1.531362771987915
],
[
2.784644842147827,
0.3792784810066223,
0.07557550817728043
],
[
0.7742412090301514,
-3.2886478900909424,
2.259486198425293
],
[
-0.29667460918426514,
-3.4689419269561768,
-0.022747589275240898
],
[
-1.5012370347976685,
2.6130223274230957,
2.616097927093506
],
[
0.2897944748401642,
2.370063304901123,
-0.09291750192642212
],
[
-2.7284889221191406,
0.14653576910495758,
2.4063720703125
],
[
-3.245119094848633,
0.15155504643917084,
0.2456756830215454
]
]
| null | [
[
149.87255859375,
2.085292100906372,
1.0381879806518555
],
[
2.085292100906372,
169.28701782226562,
-1.5016679763793945
],
[
1.0381879806518555,
-1.5016679763793945,
149.20858764648438
]
]
| true | null | null | -78.764069 | null | 5.545072 | 14.267244 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:55:55 | 6673729855178792363285118547040772781177129206280413895698465600900095473773281987702011094086669763202032119577523926809060445385871724216638175047194539 | PO_6673729855178792363285118 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T240_1_mp-1183144_elastic_3"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 12256874606652031338587963599859927078238357315097746992593974376358679051175631974003740932179468931838397265253588253940313105377436759042153041354994200 | CO_1225687460665203133858796 | 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
]
]
| [
[
7.74691915512085,
2.2105190753936768,
5.363797187805176
],
[
4.81240177154541,
2.7022368907928467,
13.282820701599121
],
[
5.875955104827881,
4.826419830322266,
0.5114439725875854
],
[
1.6305819749832153,
7.494707107543945,
9.942023277282715
],
[
3.386137008666992,
7.783969879150391,
4.526552200317383
],
[
6.277634143829346,
1.356261968612671,
7.721267223358154
],
[
2.6673269271850586,
2.6289279460906982,
21.246191024780273
],
[
6.778052806854248,
3.039875030517578,
10.121638298034668
],
[
3.5819621086120605,
0.4508099853992462,
1.1873860359191895
],
[
4.125793933868408,
2.5579330921173096,
10.464338302612305
],
[
7.371859073638916,
6.781229019165039,
7.732104778289795
],
[
7.807836055755615,
3.2487380504608154,
12.807768821716309
],
[
2.4238789081573486,
4.038721084594727,
2.0806729793548584
],
[
3.7374720573425293,
4.574903964996338,
16.614938735961914
],
[
4.1993818283081055,
5.514105796813965,
2.6019210815429688
],
[
2.926032066345215,
-0.47440001368522644,
16.855144500732422
],
[
3.5851309299468994,
4.051138877868652,
4.9159698486328125
],
[
2.4830219745635986,
2.808725118637085,
14.825338363647461
],
[
7.328556060791016,
0.6971570253372192,
22.464149475097656
],
[
5.665150165557861,
6.318869113922119,
14.75815486907959
],
[
6.033980846405029,
3.641295909881592,
18.357772827148438
],
[
2.9389400482177734,
6.973053932189941,
13.516694068908691
],
[
0.35852599143981934,
4.731545925140381,
22.052772521972656
],
[
1.0844709873199463,
4.595035076141357,
5.855140209197998
],
[
4.7253241539001465,
2.6417219638824463,
2.2134180068969727
],
[
6.40871000289917,
3.821945905685425,
15.734935760498047
],
[
6.8058390617370605,
4.067069053649902,
3.685774087905884
],
[
4.736629962921143,
0.47010698914527893,
14.709872245788574
],
[
7.210970878601074,
1.5292860269546509,
2.4420840740203857
],
[
0.546396017074585,
5.704041004180908,
16.373641967773438
],
[
2.144247055053711,
1.770895004272461,
3.701448917388916
],
[
0.30511799454689026,
1.7708059549331665,
16.769866943359375
],
[
2.560638904571533,
2.2759299278259277,
7.435102939605713
],
[
5.099966049194336,
1.0251280069351196,
17.348976135253906
],
[
4.456313133239746,
-0.3935079872608185,
11.043424606323242
],
[
5.056608200073242,
4.482580184936523,
21.59038543701172
],
[
4.974717140197754,
1.831805944442749,
5.426095008850098
],
[
3.004997968673706,
5.713667869567871,
0.0006569999968633056
],
[
1.7589850425720215,
1.179960012435913,
12.748600959777832
],
[
1.3095250129699707,
5.026972770690918,
18.88646697998047
],
[
4.399353981018066,
5.250961780548096,
9.982503890991211
],
[
7.459418773651123,
6.713832855224609,
20.583438873291016
],
[
1.1313929557800293,
0.1948319971561432,
6.70201301574707
],
[
2.2449190616607666,
0.16473400592803955,
20.169143676757812
],
[
2.0410759449005127,
4.991291046142578,
11.558649063110352
],
[
5.268620014190674,
1.54653000831604,
20.84273338317871
],
[
4.090494155883789,
7.309611797332764,
7.998444080352783
],
[
1.2484649419784546,
-0.9154769778251648,
23.541173934936523
],
[
1.1393879652023315,
2.3578240871429443,
9.641558647155762
],
[
0.14284999668598175,
2.391577959060669,
19.467309951782227
],
[
7.673757076263428,
5.431579113006592,
10.184765815734863
],
[
6.462317943572998,
6.97777795791626,
17.912626266479492
],
[
1.5011149644851685,
5.963756084442139,
3.4654181003570557
],
[
4.144929885864258,
6.174210071563721,
19.03337860107422
],
[
5.888609886169434,
6.999492168426514,
5.376152038574219
],
[
6.472883224487305,
0.06440500169992447,
12.703022003173828
],
[
5.057373046875,
3.778247117996216,
7.561430931091309
],
[
4.619833946228027,
1.3630390167236328,
23.313276290893555
],
[
2.0308730602264404,
4.951408863067627,
8.216096878051758
],
[
2.6530399322509766,
2.0001790523529053,
18.025531768798828
],
[
0.45093899965286255,
6.390209197998047,
13.556415557861328
],
[
6.320503234863281,
8.096137046813965,
0.3703629970550537
],
[
7.035409927368164,
0.21263200044631958,
10.301631927490234
],
[
4.785949230194092,
-0.869940996170044,
21.4971866607666
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6378052617132787911021573958143194469761592167338021733121402126819671176574429203779510843880102340085498981661758199820487584490284296584319933376678556 | 1 | VASP | DFT-PBE | null | [
[
0.03467942029237747,
-0.31719356775283813,
0.09216243028640747
],
[
0.37273719906806946,
0.22784818708896637,
-0.2816942036151886
],
[
0.09823659062385559,
0.17580518126487732,
-0.14023785293102264
],
[
0.629187822341919,
0.06624303758144379,
-0.11065930873155594
],
[
-0.02722720056772232,
-0.25850653648376465,
-0.02176946960389614
],
[
0.33324384689331055,
-0.43680521845817566,
0.42275843024253845
],
[
-0.16482031345367432,
0.5218729972839355,
0.11844082176685333
],
[
-1.976822853088379,
0.09621699154376984,
0.13635648787021637
],
[
-0.1426035463809967,
-0.612121045589447,
0.09964609146118164
],
[
-0.6243465542793274,
-0.3931194841861725,
0.0940995067358017
],
[
-0.3665921688079834,
-0.5274645090103149,
0.3224743902683258
],
[
-0.09279648959636688,
0.151528462767601,
0.14421753585338593
],
[
-1.4941595792770386,
-1.7824628353118896,
-0.6655862331390381
],
[
-0.039327528327703476,
0.10037589818239212,
0.16390608251094818
],
[
1.679092288017273,
1.5952860116958618,
0.6037549376487732
],
[
-0.3706263601779938,
-0.6116269826889038,
-0.21370075643062592
],
[
0.040070999413728714,
0.23192740976810455,
-0.07795146107673645
],
[
-0.18358227610588074,
0.015725959092378616,
0.39517083764076233
],
[
-0.014470649883151054,
0.41331416368484497,
-0.5240615606307983
],
[
0.29518449306488037,
-0.5705991387367249,
0.20540468394756317
],
[
-0.614923894405365,
0.3361361622810364,
0.23197127878665924
],
[
0.638976514339447,
0.0497405081987381,
-0.1295386701822281
],
[
0.21150663495063782,
-0.5502027869224548,
0.465175986289978
],
[
-0.41022124886512756,
0.09200815111398697,
-0.46981945633888245
],
[
0.19483733177185059,
0.273318350315094,
0.7082964181900024
],
[
-0.017495030537247658,
-0.27771246433258057,
-0.7344976663589478
],
[
-0.22418294847011566,
0.5390922427177429,
-0.11924099177122116
],
[
-0.5970430374145508,
0.44170093536376953,
0.26532647013664246
],
[
0.3891299366950989,
0.04719392955303192,
0.23763298988342285
],
[
0.0739828497171402,
0.2003522664308548,
-0.3148340880870819
],
[
-0.06520502269268036,
0.09973049908876419,
-0.13623741269111633
],
[
-0.3789825737476349,
0.041020218282938004,
-0.36074018478393555
],
[
0.6051281094551086,
0.30299973487854004,
-0.36685460805892944
],
[
0.6227647066116333,
0.4402112662792206,
0.2679063379764557
],
[
-0.9190535545349121,
-0.008197120390832424,
-0.3231910765171051
],
[
0.021617049351334572,
-0.02195448987185955,
-0.0748976469039917
],
[
-0.1955084204673767,
-0.2894752323627472,
-0.4564697742462158
],
[
-0.008534939959645271,
0.1579166203737259,
-0.5235713720321655
],
[
0.010546470060944557,
-0.30156561732292175,
-0.4628031551837921
],
[
0.22064143419265747,
-0.02827993966639042,
0.2252127230167389
],
[
0.25548863410949707,
0.06802306324243546,
-0.17593981325626373
],
[
-0.04169531911611557,
0.4696217179298401,
-0.3355526924133301
],
[
0.5311755537986755,
0.0627531036734581,
-0.19596953690052032
],
[
-0.0720367282629013,
-0.4731222689151764,
-0.02617543935775757
],
[
0.37928226590156555,
-0.1484387218952179,
0.14984408020973206
],
[
0.3463064432144165,
1.103349208831787,
-1.3333560228347778
],
[
-0.015658719465136528,
0.07731013000011444,
-0.0363488607108593
],
[
0.0823974534869194,
-0.4098190367221832,
-0.08777012676000595
],
[
1.533921241760254,
-0.5234482884407043,
0.33586612343788147
],
[
0.5117117762565613,
-0.2757468819618225,
0.7766138911247253
],
[
-0.22647495567798615,
0.5825799703598022,
-0.10780660063028336
],
[
0.41091635823249817,
-0.1434994637966156,
-0.12497281283140182
],
[
-0.10032981634140015,
0.38847842812538147,
0.7101128101348877
],
[
-0.37620246410369873,
-0.29892995953559875,
0.07701355218887329
],
[
-0.17213621735572815,
-0.115603007376194,
0.08834762126207352
],
[
0.26683318614959717,
0.14097224175930023,
1.3091903924942017
],
[
-0.2726280093193054,
0.3118971884250641,
0.1152680367231369
],
[
-0.16509325802326202,
0.027169739827513695,
0.08289024233818054
],
[
0.21421143412590027,
0.2836185395717621,
0.7543075084686279
],
[
0.0539853498339653,
0.5817391872406006,
0.2565303444862366
],
[
-0.6226993203163147,
-0.3507136106491089,
-0.03777207061648369
],
[
-0.2764299511909485,
-0.3839870095252991,
0.032656699419021606
],
[
0.28617608547210693,
0.15239280462265015,
-1.3260396718978882
],
[
-0.07403715699911118,
-0.7567968964576721,
0.4074530303478241
]
]
| null | [
[
-53.46148681640625,
1.6514760255813599,
0.5320979952812195
],
[
1.6514760255813599,
-51.30228805541992,
-1.5527009963989258
],
[
0.5320979952812195,
-1.5527009963989258,
-56.25640869140625
]
]
| true | null | null | -210.263412 | null | 0.687353 | 2.419234 | {"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 | 2024-08-16T14:48:42 | 5931605997317187773131020901355833703073981303449778411312159429891726854246292100197422355693884426555045192026588848582256756364303272220533523235997438 | PO_5931605997317187773131020 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter1_8_mp-1239196_elastic_B222_dist03_8_6"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 150959012053379276986721831598556074103568633239231299769315532849181907154211176404869023599689345744049937079138505016795843170049622617913900126801866 | CO_1509590120533792769867218 | 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,
4.508699893951416,
0
],
[
0,
0,
6.440999984741211
]
]
| [
[
6.035338878631592,
0.5503450036048889,
0.02787500061094761
],
[
0.42305800318717957,
0.39747801423072815,
2.444669008255005
],
[
0.435494989156723,
2.8958699703216553,
0.7763530015945435
],
[
6.02755880355835,
2.6178500652313232,
3.1402840614318848
],
[
3.583662986755371,
0.4599139988422394,
5.5680131912231445
],
[
2.8036510944366455,
0.4333449900150299,
3.1712589263916016
],
[
2.8113229274749756,
2.697356939315796,
6.4166789054870605
],
[
3.734466075897217,
2.7265241146087646,
4.037746906280518
],
[
2.0439870357513428,
2.7829229831695557,
2.4207730293273926
],
[
1.2169109582901,
1.4807519912719727,
4.75828218460083
],
[
1.9642670154571533,
0.5623430013656616,
0.7845780253410339
],
[
1.060271978378296,
3.6914849281311035,
4.880918979644775
],
[
4.437417030334473,
1.4684430360794067,
1.6853070259094238
],
[
5.2244110107421875,
2.7637789249420166,
5.682552814483643
],
[
4.46695613861084,
3.714168071746826,
1.6335339546203613
],
[
5.259218215942383,
0.38601601123809814,
4.099167823791504
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12125589974192696123377858319944284476256511048557731541262771560364838424699314898229757059143636203143140353285635387064314402261974042862344307041420664 | 1 | VASP | DFT-PBE | null | [
[
-0.38081833720207214,
0.15054339170455933,
0.05069446936249733
],
[
-0.3500363528728485,
-0.03669556975364685,
0.08947978913784027
],
[
0.27977195382118225,
-1.2435449361801147,
0.5715194940567017
],
[
0.7565101981163025,
0.21280139684677124,
0.9381755590438843
],
[
-0.5166423916816711,
-0.09756021946668625,
0.9628791213035583
],
[
0.3356206715106964,
0.2683705687522888,
0.7141009569168091
],
[
0.26008424162864685,
0.5566733479499817,
0.13879430294036865
],
[
-1.6584949493408203,
-0.5257126688957214,
-0.8592455387115479
],
[
-0.049447838217020035,
-1.1080899238586426,
0.0961081013083458
],
[
0.31156033277511597,
-0.36597397923469543,
0.11316501349210739
],
[
0.6703583598136902,
-0.5170814394950867,
-0.26345178484916687
],
[
0.8647919297218323,
1.7056249380111694,
-0.49295759201049805
],
[
-0.46564385294914246,
0.2643837630748749,
-0.7162229418754578
],
[
-0.032144948840141296,
-0.42464566230773926,
0.19564320147037506
],
[
-0.4008229076862335,
0.9749107360839844,
-0.600914716720581
],
[
0.3753276765346527,
0.18605320155620575,
-0.937761127948761
]
]
| null | [
[
71.919189453125,
0.05654300004243851,
-0.1237260028719902
],
[
0.05654300004243851,
73.74434661865234,
-0.3843959867954254
],
[
-0.1237260028719902,
-0.3843959867954254,
70.6810531616211
]
]
| true | null | null | -46.51189 | null | 0.998082 | 1.974849 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:00:02 | 3096767859590303355452317499819960170283256883160840601008614121687313895080441341261503159080169183553601615215549680950536364003022224379767736150427004 | PO_3096767859590303355452317 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter1_2_mp-998860_elastic_B222_dist03_3_6"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 11489238385340587710865702042815357539248082689181440357829127952386079354419800293108814821840544543343863000870136270244467250044216435913555050656896229 | CO_1148923838534058771086570 | 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
]
]
| [
[
2.0157740116119385,
7.439525127410889,
3.411539077758789
],
[
1.5489130020141602,
6.593717098236084,
10.066107749938965
],
[
6.9549760818481445,
0.5057669878005981,
8.98018741607666
],
[
1.44760000705719,
5.565377235412598,
19.819486618041992
],
[
2.2118868827819824,
2.924077033996582,
11.027764320373535
],
[
5.249931812286377,
2.328829050064087,
15.99479866027832
],
[
0.991815984249115,
2.3380849361419678,
1.6801220178604126
],
[
5.321084976196289,
7.457131862640381,
11.328658103942871
],
[
1.2125550508499146,
1.3216279745101929,
5.282412052154541
],
[
4.186470985412598,
4.798376083374023,
11.08966064453125
],
[
4.996280193328857,
4.195241928100586,
7.601493835449219
],
[
0.05883900076150894,
7.630500793457031,
15.221927642822266
],
[
2.1828010082244873,
7.57735013961792,
0.45659199357032776
],
[
1.5325520038604736,
5.260561943054199,
12.512993812561035
],
[
4.363387107849121,
3.172555923461914,
1.0700299739837646
],
[
0.5598599910736084,
2.98233699798584,
18.958276748657227
],
[
6.423520088195801,
2.117558002471924,
2.695564031600952
],
[
1.2818520069122314,
0.1030770018696785,
18.435842514038086
],
[
6.514895915985107,
5.68009090423584,
20.486364364624023
],
[
3.020991086959839,
1.8333300352096558,
14.421574592590332
],
[
7.134652137756348,
6.399311065673828,
6.112698078155518
],
[
0.3492420017719269,
5.444180965423584,
17.486120223999023
],
[
2.8776590824127197,
4.929388046264648,
24.02677345275879
],
[
2.923999071121216,
4.60158109664917,
14.735170364379883
],
[
5.236499786376953,
4.185866832733154,
4.833189010620117
],
[
0.23068100214004517,
2.249098062515259,
16.266130447387695
],
[
4.136838912963867,
6.607665061950684,
5.883678913116455
],
[
5.234496116638184,
3.7468700408935547,
18.446636199951172
],
[
3.572068929672241,
1.7301030158996582,
3.618546962738037
],
[
2.4734840393066406,
3.0415990352630615,
16.6660099029541
],
[
0.041051000356674194,
4.286705017089844,
24.67074966430664
],
[
-0.11584500223398209,
0.5595399737358093,
11.890905380249023
],
[
2.6057538986206055,
0.1394529938697815,
12.358896255493164
],
[
2.8855719566345215,
7.194018840789795,
21.571121215820312
],
[
7.042350769042969,
5.902338027954102,
8.529749870300293
],
[
0.4086340069770813,
0.7914280295372009,
21.53477668762207
],
[
7.453855037689209,
7.418402194976807,
1.4078470468521118
],
[
7.162697792053223,
1.1473360061645508,
23.705726623535156
],
[
0.2030629962682724,
3.0603880882263184,
13.201512336730957
],
[
3.8343610763549805,
4.4408040046691895,
21.01771354675293
],
[
7.188107013702393,
2.393294095993042,
6.608320236206055
],
[
5.715717792510986,
6.117510795593262,
17.677753448486328
],
[
7.041478157043457,
4.997031211853027,
2.998734951019287
],
[
0.06732600182294846,
6.5740838050842285,
22.64971351623535
],
[
7.105075836181641,
5.327486991882324,
11.148635864257812
],
[
3.2185819149017334,
1.6982489824295044,
20.983522415161133
],
[
6.287262916564941,
0.7541549801826477,
5.134775161743164
],
[
5.7629899978637695,
0.32014700770378113,
20.072324752807617
],
[
4.163053035736084,
1.8902339935302734,
6.394601821899414
],
[
5.24370002746582,
6.678572177886963,
22.702945709228516
],
[
1.9172120094299316,
4.887228012084961,
7.1176581382751465
],
[
6.45465612411499,
2.9546780586242676,
20.701692581176758
],
[
4.256918907165527,
6.812232971191406,
8.509275436401367
],
[
6.835968971252441,
4.461911201477051,
15.464142799377441
],
[
7.059745788574219,
2.998224973678589,
9.631641387939453
],
[
3.2720870971679688,
5.544719219207764,
17.414270401000977
],
[
6.6257429122924805,
0.6117759943008423,
17.546852111816406
],
[
1.3023489713668823,
3.293941020965576,
22.08429718017578
],
[
1.9242459535598755,
7.737496852874756,
7.489162921905518
],
[
4.891435146331787,
7.430229187011719,
2.437527894973755
],
[
5.081200122833252,
7.245491027832031,
15.328465461730957
],
[
2.2977209091186523,
4.879532814025879,
2.038525104522705
],
[
5.1175007820129395,
1.4890589714050293,
13.260041236877441
],
[
5.085720062255859,
3.397010087966919,
23.13956642150879
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3545620613921928419979401812392533590670385528963970936967438886782580519963645890221805496984933420612548567621476170106215782149388631679195889174551856 | 1 | VASP | DFT-PBE | null | [
[
-0.0709804967045784,
-0.6525933146476746,
-0.41033032536506653
],
[
0.11991433799266815,
0.09476178139448166,
-0.2726719081401825
],
[
-0.007247949950397015,
0.1621992439031601,
0.020555740222334862
],
[
0.27426397800445557,
-0.18498696386814117,
0.8577136993408203
],
[
-0.37177345156669617,
-0.362545371055603,
0.18135760724544525
],
[
-0.3165368139743805,
0.05898328125476837,
0.03450082987546921
],
[
0.46434319019317627,
-0.40213996171951294,
0.1052187979221344
],
[
-0.44822072982788086,
-0.2966175377368927,
-0.4051339030265808
],
[
0.5656800866127014,
-0.20362727344036102,
-0.08866488188505173
],
[
0.12169148027896881,
0.39707672595977783,
-0.3125934302806854
],
[
0.0026287399232387543,
0.11317738145589828,
0.16215504705905914
],
[
0.04508645832538605,
-0.5274593830108643,
-0.3428744077682495
],
[
0.02998282015323639,
-0.21304993331432343,
-0.07857590168714523
],
[
0.3797544538974762,
0.4972740113735199,
0.04780147969722748
],
[
0.1335160732269287,
-0.15775643289089203,
0.3239684998989105
],
[
0.402188777923584,
-0.24610108137130737,
-0.023581160232424736
],
[
-0.43259134888648987,
-0.05554943159222603,
0.0996396616101265
],
[
0.19435687363147736,
0.2529527544975281,
0.20119550824165344
],
[
0.14458023011684418,
-0.30756062269210815,
-0.3704112768173218
],
[
-1.414682388305664,
0.022985290735960007,
0.4628273546695709
],
[
0.2753598392009735,
-0.3571135103702545,
-0.9801427721977234
],
[
0.4774470627307892,
-0.0029562299605458975,
-0.4389679431915283
],
[
-0.24275341629981995,
0.4245501160621643,
-0.31902092695236206
],
[
0.20888034999370575,
0.8360754251480103,
-0.6528042554855347
],
[
-0.023599330335855484,
-0.18482759594917297,
-0.06695107370615005
],
[
-0.6578492522239685,
-0.06378739327192307,
-0.6557891368865967
],
[
-0.0066973501816391945,
0.048345521092414856,
-0.6285854578018188
],
[
-0.23689596354961395,
-0.7586405873298645,
0.08705893158912659
],
[
0.2564036250114441,
0.5855945348739624,
-0.0033758999779820442
],
[
1.3694428205490112,
-0.029758499935269356,
1.4314846992492676
],
[
-0.18482239544391632,
0.33973565697669983,
-0.6168099045753479
],
[
0.019851159304380417,
0.18823276460170746,
-0.029762040823698044
],
[
0.21861445903778076,
-0.021569930016994476,
-0.16199727356433868
],
[
-0.35699447989463806,
-1.0409018993377686,
0.20091889798641205
],
[
0.32015031576156616,
-1.1129244565963745,
0.6543191075325012
],
[
0.8582099676132202,
1.1983076333999634,
-2.1028425693511963
],
[
0.08174873888492584,
0.056270308792591095,
0.04928978905081749
],
[
-0.5946260690689087,
0.5124809741973877,
1.2834968566894531
],
[
-0.24041669070720673,
-0.3143649399280548,
0.1470033824443817
],
[
-0.20846368372440338,
0.2605024576187134,
-0.30341771245002747
],
[
0.026860449463129044,
1.7339532375335693,
1.7650434970855713
],
[
0.2552163898944855,
0.4813784062862396,
0.35178130865097046
],
[
0.2589434087276459,
0.16244082152843475,
-0.2535672187805176
],
[
0.3119346797466278,
-1.7717671394348145,
1.0814076662063599
],
[
-0.18226729333400726,
-0.18720659613609314,
0.2988889515399933
],
[
0.3197338879108429,
0.8100773096084595,
-0.5653307437896729
],
[
-0.9568148255348206,
-1.0154191255569458,
-1.4495803117752075
],
[
-0.3030775487422943,
0.27486178278923035,
0.13753901422023773
],
[
-0.3196697533130646,
-0.10761541873216629,
0.1648460328578949
],
[
-0.18108877539634705,
-0.18695387244224548,
0.2741852402687073
],
[
-0.1118428185582161,
0.023231610655784607,
0.092845618724823
],
[
-0.28370535373687744,
-0.4295330345630646,
0.6621736288070679
],
[
0.2246195673942566,
-0.07185378670692444,
0.9287493824958801
],
[
-0.23505815863609314,
0.4958801865577698,
-0.5056775212287903
],
[
0.11775177717208862,
0.6369916796684265,
0.000658079981803894
],
[
-0.8665714859962463,
0.07857204228639603,
-0.13998955488204956
],
[
-0.35178929567337036,
0.23788098990917206,
0.2833039164543152
],
[
-0.22495003044605255,
0.6009586453437805,
0.1016710102558136
],
[
-0.22854536771774292,
0.06388601660728455,
-0.13893364369869232
],
[
-0.22845835983753204,
-0.03016613982617855,
0.21374860405921936
],
[
-0.09186650812625885,
-0.04262857139110565,
-0.24516744911670685
],
[
0.030775319784879684,
0.141537144780159,
-0.018919959664344788
],
[
1.4335291385650635,
-0.30248844623565674,
-0.6957470774650574
],
[
0.43732917308807373,
-0.14866024255752563,
0.5708572268486023
]
]
| null | [
[
-48.2556266784668,
1.1793550252914429,
-2.4251620769500732
],
[
1.1793550252914429,
-39.50518035888672,
-1.4765429496765137
],
[
-2.4251620769500732,
-1.4765429496765137,
-44.300926208496094
]
]
| true | null | null | -210.084183 | null | 0.735664 | 2.567959 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:27:31 | 4368874623911026935405859704472795979802110462557517583320584909001199612541248780322367986778827718646493885296259485918594022532677188575660159928421820 | PO_4368874623911026935405859 | {"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_5"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 11186206240586159325634817812337765402248792067858320811502063643359070926463564795203002963423758878080776351882146090081946973928163250838717692603332198 | CO_1118620624058615932563481 | 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
]
]
| [
[
0.24866800010204315,
0.056992001831531525,
0.064301997423172
],
[
0.2449280023574829,
8.077034950256348,
4.075462818145752
],
[
0.18398599326610565,
4.1240458488464355,
0.07952400296926498
],
[
0.19734300673007965,
4.091716766357422,
4.092188835144043
],
[
4.114193916320801,
0.025572000071406364,
0.0506180003285408
],
[
4.093695163726807,
0.07700300216674805,
4.05796480178833
],
[
4.064835071563721,
4.093803882598877,
0.04880400002002716
],
[
4.0837907791137695,
4.050394058227539,
4.083331108093262
],
[
0.19418400526046753,
2.0467329025268555,
2.103400945663452
],
[
0.20973199605941772,
2.0254719257354736,
6.090819835662842
],
[
0.19636400043964386,
6.0721330642700195,
2.082329034805298
],
[
0.20344799757003784,
6.125861167907715,
6.094694137573242
],
[
4.070664882659912,
2.077069044113159,
2.042525053024292
],
[
4.104269027709961,
2.0428860187530518,
6.142746925354004
],
[
4.106056213378906,
6.124975204467773,
2.055807113647461
],
[
4.0771260261535645,
6.139934062957764,
6.116318225860596
],
[
2.0894930362701416,
0.017604000866413116,
2.0308549404144287
],
[
2.0553739070892334,
0.04088599979877472,
6.109753131866455
],
[
2.0772030353546143,
4.090993881225586,
2.0577280521392822
],
[
2.128514051437378,
4.0882887840271,
6.101983070373535
],
[
5.934789180755615,
0.017145000398159027,
2.053297996520996
],
[
5.9590277671813965,
0.07297399640083313,
6.102145195007324
],
[
5.927107810974121,
4.060791015625,
2.058082103729248
],
[
5.969229221343994,
4.092482089996338,
6.102622985839844
],
[
2.0514719486236572,
2.116631031036377,
8.077804565429688
],
[
2.1231820583343506,
2.1005990505218506,
4.03580379486084
],
[
2.105120897293091,
6.132265090942383,
0.07092999666929245
],
[
2.109492063522339,
6.106423854827881,
4.078662872314453
],
[
6.001461029052734,
2.0534400939941406,
0.044815998524427414
],
[
5.94941520690918,
2.0470809936523438,
4.115732192993164
],
[
5.9624810218811035,
6.119201183319092,
0.03723900020122528
],
[
5.932755947113037,
6.09552001953125,
4.071811199188232
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 15479593782428885189108919249781353539093946074378847844003644869432631179010644033554064610103500316277179998729646703539135852962783211697402287698910 | 1 | VASP | DFT-PBE | null | [
[
0.9728693962097168,
-0.13429416716098785,
-0.06689605116844177
],
[
0.9714502692222595,
0.2574898302555084,
-0.08506695181131363
],
[
1.4655227661132812,
-0.15161646902561188,
-0.26536571979522705
],
[
1.3158025741577148,
-0.10470017045736313,
-0.050988439470529556
],
[
-0.6219144463539124,
0.24582046270370483,
-0.07174798101186752
],
[
-0.5705225467681885,
-0.12309394776821136,
0.1458670049905777
],
[
-0.24166566133499146,
-0.018307900056242943,
-0.05614650994539261
],
[
-0.36384278535842896,
0.18521222472190857,
0.05356033891439438
],
[
1.322066307067871,
0.01635524071753025,
-0.08588994294404984
],
[
1.456062912940979,
0.46908625960350037,
-0.08567994087934494
],
[
1.2550404071807861,
0.10692045092582703,
-0.06369897723197937
],
[
1.3112095594406128,
-0.17637524008750916,
0.02714611031115055
],
[
-0.3578447103500366,
-0.1309773176908493,
-0.08093445748090744
],
[
-0.555793285369873,
0.1057831421494484,
-0.08162610232830048
],
[
-0.5804290175437927,
-0.21106846630573273,
0.07186412066221237
],
[
-0.3590041697025299,
-0.11765400320291519,
-0.11272288113832474
],
[
0.4659101068973541,
0.20307648181915283,
0.1660202592611313
],
[
0.7232889533042908,
0.07290279120206833,
-0.08644898980855942
],
[
0.4287509024143219,
-0.00426473980769515,
0.01687237061560154
],
[
0.09831169247627258,
0.054621558636426926,
-0.02298665978014469
],
[
-0.9114741683006287,
0.19253407418727875,
0.11343950778245926
],
[
-1.1773728132247925,
-0.3137494623661041,
-0.009962930344045162
],
[
-1.1603261232376099,
0.004749219864606857,
0.14387178421020508
],
[
-1.297719955444336,
-0.07564465701580048,
0.11648842692375183
],
[
0.5194941163063049,
-0.15337225794792175,
0.2490670531988144
],
[
0.19502343237400055,
-0.2126430869102478,
0.24728724360466003
],
[
0.28901782631874084,
-0.17868943512439728,
-0.16649429500102997
],
[
0.43256986141204834,
-0.0776362195611,
0.01496815960854292
],
[
-1.4151207208633423,
0.15147040784358978,
0.07290589064359665
],
[
-1.1369754076004028,
0.010300620459020138,
-0.2016465663909912
],
[
-1.2307366132736206,
0.05136977881193161,
-0.021835369989275932
],
[
-1.2417066097259521,
0.05637035146355629,
0.17676377296447754
]
]
| null | [
[
42.09287643432617,
-0.02629300020635128,
-0.1920810043811798
],
[
-0.02629300020635128,
28.560060501098633,
-0.0002880000101868063
],
[
-0.1920810043811798,
-0.0002880000101868063,
28.53584861755371
]
]
| true | null | null | -116.518982 | null | 0.858378 | 1.532156 | {"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 | 2024-08-16T15:07:21 | 11280425952056007971806102915117421549181171924282839387422600365223321318955527841848266813956794080667219578386882748833978561089972236815414831410219172 | PO_1128042595205600797180610 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T240_0_mp-134_elastic_2"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 5184739868762378827051447412987676637832657470345127612015652995221957139776255775729098374201368549005503540235418913599973384758021915267793063815590376 | CO_5184739868762378827051447 | 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
]
]
| [
[
0.11848600208759308,
2.0088539123535156,
3.139324903488159
],
[
0.16345900297164917,
1.9619250297546387,
15.540160179138184
],
[
0.19364799559116364,
5.721439838409424,
3.138322114944458
],
[
0.2192550003528595,
5.698284149169922,
15.479721069335938
],
[
3.9540610313415527,
1.9452359676361084,
3.0766329765319824
],
[
3.984355926513672,
2.0266060829162598,
15.44770336151123
],
[
3.9479849338531494,
5.829951763153076,
3.022608995437622
],
[
3.8899800777435303,
5.772029876708984,
15.425626754760742
],
[
1.9425829648971558,
0.09893099963665009,
3.1665968894958496
],
[
1.953413963317871,
0.004525000229477882,
15.560367584228516
],
[
1.9672390222549438,
3.9101979732513428,
3.117729902267456
],
[
2.0320301055908203,
3.9628279209136963,
15.467540740966797
],
[
5.692575931549072,
0.22025300562381744,
3.050668954849243
],
[
5.693631172180176,
0.21834200620651245,
15.461149215698242
],
[
5.852643966674805,
3.9115428924560547,
3.0069479942321777
],
[
5.769036769866943,
4.012734889984131,
15.447025299072266
],
[
1.9726550579071045,
1.9303560256958008,
1.1318910121917725
],
[
1.9677330255508423,
1.8879599571228027,
13.698253631591797
],
[
1.8937159776687622,
5.83291482925415,
1.1926289796829224
],
[
2.0383360385894775,
5.784615993499756,
13.616888046264648
],
[
5.807815074920654,
1.9422399997711182,
1.1879700422286987
],
[
5.84143590927124,
2.0206539630889893,
13.594141960144043
],
[
5.882548809051514,
5.819610118865967,
1.1312470436096191
],
[
5.835509777069092,
5.927423000335693,
13.511602401733398
],
[
7.118173122406006,
0.10906299948692322,
5.013698101043701
],
[
0.06818900257349014,
0.09004999697208405,
17.34013557434082
],
[
0.06996600329875946,
3.9625959396362305,
5.0042829513549805
],
[
0.06843999773263931,
3.9578840732574463,
17.34476089477539
],
[
3.9608490467071533,
0.05468500033020973,
5.000524044036865
],
[
3.921570062637329,
0.0627560019493103,
17.36751937866211
],
[
3.9564130306243896,
3.931173086166382,
4.938960075378418
],
[
3.970837116241455,
3.9682469367980957,
17.286027908325195
],
[
1.984663963317871,
0.19484500586986542,
9.22597599029541
],
[
1.9440239667892456,
0.11854899674654007,
21.543533325195312
],
[
1.957334041595459,
4.00863790512085,
9.359938621520996
],
[
1.9934649467468262,
3.8670310974121094,
21.686613082885742
],
[
5.694354057312012,
0.23228700459003448,
9.319193840026855
],
[
5.716920852661133,
0.24293899536132812,
21.690176010131836
],
[
5.873897075653076,
3.9189651012420654,
9.36505126953125
],
[
5.7817912101745605,
3.873739004135132,
21.707958221435547
],
[
0.09928999841213226,
2.008388042449951,
9.17154312133789
],
[
0.12568099796772003,
1.9423660039901733,
21.52933692932129
],
[
0.1851080060005188,
5.677498817443848,
9.342485427856445
],
[
0.23045100271701813,
5.666420936584473,
21.64039421081543
],
[
4.02299690246582,
1.9878530502319336,
9.287637710571289
],
[
3.931307077407837,
1.996129035949707,
21.755847930908203
],
[
3.949989080429077,
5.822717189788818,
9.39783763885498
],
[
3.8948049545288086,
5.9035420417785645,
21.750112533569336
],
[
0.022518999874591827,
0.06856600195169449,
7.4079670906066895
],
[
0.007536000106483698,
7.136445999145508,
19.677799224853516
],
[
0.047485001385211945,
3.903873920440674,
7.382568836212158
],
[
0.048875000327825546,
4.004700183868408,
19.7410831451416
],
[
3.9409360885620117,
0.005797999911010265,
7.3601531982421875
],
[
3.9007411003112793,
0.06486999988555908,
19.761180877685547
],
[
3.9227941036224365,
3.977018117904663,
7.485837936401367
],
[
3.958693027496338,
3.917180061340332,
19.825830459594727
],
[
2.0298750400543213,
2.0484790802001953,
11.097247123718262
],
[
1.9600809812545776,
1.9165250062942505,
23.510568618774414
],
[
1.9907339811325073,
5.877285003662109,
11.139213562011719
],
[
1.9737340211868286,
5.872241973876953,
23.595500946044922
],
[
5.914522171020508,
1.9193880558013916,
11.2008695602417
],
[
5.82086706161499,
1.9756280183792114,
23.591339111328125
],
[
5.83522891998291,
5.847026824951172,
11.184404373168945
],
[
5.898903846740723,
5.825334072113037,
23.637086868286133
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4399038050255057870484085700486441125215586729317850428060880231330213313999028425731242499651634547714878198478158653582299346680298441579661845220579460 | 1 | VASP | DFT-PBE | null | [
[
2.0591771602630615,
-0.1266465038061142,
1.183656096458435
],
[
1.46090829372406,
1.102682113647461,
0.9577444791793823
],
[
0.5695862174034119,
-0.9170499444007874,
0.24505287408828735
],
[
0.08532100915908813,
-1.1356042623519897,
-0.6124838590621948
],
[
-1.0633716583251953,
0.8093811273574829,
0.10342048108577728
],
[
-1.007338523864746,
0.41098177433013916,
0.19149531424045563
],
[
-0.8331957459449768,
-2.2632505893707275,
-1.1918246746063232
],
[
0.3868184983730316,
-1.4709396362304688,
-1.1493117809295654
],
[
0.8379176259040833,
2.201268434524536,
1.3197224140167236
],
[
1.1433480978012085,
3.1055901050567627,
1.1723798513412476
],
[
0.6808399558067322,
-0.4574430286884308,
-0.19361092150211334
],
[
0.2363312542438507,
-1.153784155845642,
0.11344429850578308
],
[
-0.36604517698287964,
0.703088641166687,
0.05625645071268082
],
[
-0.9930710792541504,
0.5745081901550293,
-0.06850367784500122
],
[
-2.3784139156341553,
-0.18000303208827972,
-1.0135031938552856
],
[
-1.5937786102294922,
-1.236685037612915,
-1.5202970504760742
],
[
-0.15492188930511475,
-0.13603994250297546,
-0.2751278579235077
],
[
0.11371520161628723,
0.0803002268075943,
-0.5971158146858215
],
[
0.06909499317407608,
-0.4005487859249115,
-1.5344412326812744
],
[
-0.04191599041223526,
-0.5065168738365173,
-1.0934927463531494
],
[
-0.2605683505535126,
0.13732895255088806,
-1.8414206504821777
],
[
-0.3764111399650574,
0.21837860345840454,
0.166883185505867
],
[
-0.14864473044872284,
-0.2408195585012436,
-1.654889464378357
],
[
-0.3471905291080475,
-0.4953693151473999,
0.7537762522697449
],
[
0.47301480174064636,
0.43613144755363464,
0.7214427590370178
],
[
0.4154594838619232,
0.5275178551673889,
0.14403517544269562
],
[
0.4486967921257019,
-0.11364542692899704,
0.07486242055892944
],
[
0.7045096158981323,
-0.33110201358795166,
0.02064180001616478
],
[
-0.03811141103506088,
0.6067614555358887,
-0.2422264665365219
],
[
-0.03332294896245003,
0.6137771010398865,
-0.3150855004787445
],
[
0.11090054363012314,
0.0440906397998333,
-0.056776490062475204
],
[
-0.09950689226388931,
-0.09952665120363235,
0.3605208992958069
],
[
0.3339981138706207,
1.3771867752075195,
-1.1709022521972656
],
[
0.28658196330070496,
1.9629443883895874,
-1.1822372674942017
],
[
1.0047441720962524,
-1.1653708219528198,
-0.4741353690624237
],
[
0.42978763580322266,
-0.22437414526939392,
-0.03058530017733574
],
[
-0.3747888207435608,
0.4141184687614441,
-0.12485159188508987
],
[
-0.620945155620575,
-0.036167748272418976,
-0.30576032400131226
],
[
-2.9656474590301514,
-0.5173479914665222,
1.29387629032135
],
[
-1.5859136581420898,
0.11993800848722458,
1.1272437572479248
],
[
2.2980542182922363,
0.0715009793639183,
-0.7927834391593933
],
[
1.828455924987793,
0.879548192024231,
-1.0864061117172241
],
[
1.4192806482315063,
0.5175610780715942,
-0.6206890940666199
],
[
0.22255660593509674,
-0.6949142217636108,
0.1876046061515808
],
[
-1.1685471534729004,
0.9780031442642212,
-0.10925444960594177
],
[
-0.6784940958023071,
0.19229282438755035,
-0.33247488737106323
],
[
-0.8154723644256592,
-2.0035111904144287,
0.7917547225952148
],
[
-0.02069357968866825,
-2.5567076206207275,
1.2139114141464233
],
[
0.6108248829841614,
0.2095218449831009,
-0.28926220536231995
],
[
0.15280884504318237,
0.27732789516448975,
0.2581023871898651
],
[
0.6812120676040649,
0.12029869109392166,
0.21943074464797974
],
[
0.48257172107696533,
-0.1857687085866928,
-0.1681903749704361
],
[
-0.0936189517378807,
0.4626842141151428,
0.8314436078071594
],
[
0.15372860431671143,
0.6966202855110168,
-0.1965215504169464
],
[
0.05423327162861824,
0.04197933152318001,
0.08742847293615341
],
[
-0.05570768937468529,
0.1560838520526886,
0.06400611996650696
],
[
-0.127753347158432,
-0.14877834916114807,
0.5065545439720154
],
[
-0.4219786822795868,
-0.29113659262657166,
0.7554758787155151
],
[
0.10751476138830185,
-0.2942306697368622,
1.0483025312423706
],
[
-0.14382639527320862,
-0.1828499436378479,
1.2708903551101685
],
[
-0.383899450302124,
0.22838565707206726,
-0.03781995177268982
],
[
0.13810041546821594,
0.06267990171909332,
1.4318689107894897
],
[
-0.5643852353096008,
-0.5270485877990723,
0.19498640298843384
],
[
-0.24266314506530762,
-0.24733996391296387,
1.4138212203979492
]
]
| null | [
[
98.05988311767578,
4.4146409034729,
-1.697147011756897
],
[
4.4146409034729,
99.80520629882812,
-0.7620570063591003
],
[
-1.697147011756897,
-0.7620570063591003,
97.07479095458984
]
]
| true | null | null | -200.263168 | null | 1.286335 | 3.510899 | {"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 | 2024-08-16T15:09:36 | 10545163529191393714205205621060002847698731174281691102285621821294551379282624102211097646899778133047312834064223164374525746177708616943541761965090772 | PO_1054516352919139371420520 | {"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 | 13042497898408459998527416027450613784025780213935394210599195330863060222752264125815410434250487856165180659391437323065806371740189699119866126845087466 | CO_1304249789840845999852741 | 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
]
]
| [
[
2.019505023956299,
0.09324199706315994,
3.0408709049224854
],
[
2.1530940532684326,
1.8761399984359741,
1.3377219438552856
],
[
3.7806808948516846,
0.1919420063495636,
5.006518840789795
],
[
1.9463989734649658,
0.07284300029277802,
9.435604095458984
],
[
0.07422900199890137,
1.8604320287704468,
9.29245662689209
],
[
0.13865800201892853,
0.15872499346733093,
7.446218967437744
],
[
2.0722808837890625,
2.0020720958709717,
11.193556785583496
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 364824115706378352165589026508480263633332034247061559759217461204645561728805007208263252498336066525014965621485937170052262679069541210280310653988150 | 1 | VASP | DFT-PBE | null | [
[
-0.27322813868522644,
-0.7229941487312317,
0.8162629008293152
],
[
0.006702689919620752,
0.7433182597160339,
-0.24986566603183746
],
[
0.1933966726064682,
-0.046420298516750336,
-1.0100927352905273
],
[
0.6069706082344055,
-0.6901676058769226,
-0.4657041132450104
],
[
-0.3120380938053131,
1.2825394868850708,
0.43546828627586365
],
[
-0.12092331796884537,
-0.6918556094169617,
0.6585002541542053
],
[
-0.100892573595047,
0.12557877600193024,
-0.18457336723804474
]
]
| null | [
[
-4.758021831512451,
-0.36215800046920776,
0.9032629728317261
],
[
-0.36215800046920776,
-0.8185939788818359,
0.13427700102329254
],
[
0.9032629728317261,
0.13427700102329254,
1.9536679983139038
]
]
| true | null | null | -22.12388 | null | 0.93798 | 1.389931 | {"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 | 2024-08-16T15:34:21 | 12316971333045924426915438168631263386541846156387930622798005519724206336677131454843329909572265524862726211388996932467449158729513742908008429112048733 | PO_1231697133304592442691543 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter0_T960_8_mp-1239196_vacancies_3"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 13232728219377519546751843134019182779795724578557001872876683502541125056276094945220891749138520381934194784749294657911945025384579275961611246653768115 | CO_1323272821937751954675184 | 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,
0,
32.186431884765625
]
]
| [
[
6.41090202331543,
2.772106885910034,
5.128393173217773
],
[
0.7899770140647888,
0.8563349843025208,
13.462392807006836
],
[
0.5398060083389282,
6.6410088539123535,
7.340147018432617
],
[
6.595923900604248,
4.975395202636719,
15.61862564086914
],
[
4.382661819458008,
2.828166961669922,
7.174033164978027
],
[
2.77480411529541,
0.9262880086898804,
15.54224681854248
],
[
2.503570079803467,
6.623639106750488,
5.174773216247559
],
[
4.7404937744140625,
4.75909423828125,
13.298852920532227
],
[
2.622675895690918,
0.6970419883728027,
7.190673828125
],
[
2.7124669551849365,
6.812193870544434,
13.348356246948242
],
[
0.5938979983329773,
4.623729228973389,
5.1422648429870605
],
[
0.5938169956207275,
2.818027973175049,
15.378900527954102
],
[
4.49307918548584,
0.8415430188179016,
4.836010932922363
],
[
4.680388927459717,
6.735176086425781,
15.335577964782715
],
[
6.551651954650879,
4.673678874969482,
7.350447177886963
],
[
6.665435791015625,
2.8714699745178223,
13.387333869934082
],
[
2.533090114593506,
2.8141720294952393,
5.017284870147705
],
[
2.6781210899353027,
2.917965888977051,
13.369953155517578
],
[
0.5597339868545532,
0.7524229884147644,
5.235348224639893
],
[
0.6987490057945251,
4.842560768127441,
13.38292407989502
],
[
4.5607781410217285,
4.718622207641602,
5.2738752365112305
],
[
4.727057933807373,
0.825419008731842,
13.362003326416016
],
[
6.390346050262451,
6.698008060455322,
5.27815580368042
],
[
6.573910236358643,
6.697620868682861,
13.501466751098633
],
[
6.284447193145752,
0.7652789950370789,
7.253920078277588
],
[
0.7313879728317261,
6.912487983703613,
15.652164459228516
],
[
0.496286004781723,
2.594882011413574,
7.211627006530762
],
[
6.604715824127197,
0.7748739719390869,
15.422416687011719
],
[
4.4308929443359375,
6.604005813598633,
7.31111478805542
],
[
2.6942379474639893,
4.810619831085205,
15.376166343688965
],
[
2.3917720317840576,
4.562016010284424,
7.233610153198242
],
[
4.780263900756836,
2.8820509910583496,
15.55438232421875
],
[
0.7144020199775696,
0.7999200224876404,
9.313142776489258
],
[
2.539933919906616,
1.1043250560760498,
19.633174896240234
],
[
2.6805260181427,
4.774311065673828,
11.347518920898438
],
[
2.541904926300049,
2.9950079917907715,
17.49770164489746
],
[
6.581289768218994,
0.7811009883880615,
11.292158126831055
],
[
6.52510404586792,
6.936227798461914,
17.621232986450195
],
[
4.519864082336426,
4.7360711097717285,
9.257590293884277
],
[
6.436141014099121,
5.030013084411621,
19.522647857666016
],
[
6.58259916305542,
2.687527894973755,
9.298660278320312
],
[
0.6440029740333557,
1.0266599655151367,
17.610031127929688
],
[
0.7086269855499268,
6.754683017730713,
11.217164039611816
],
[
0.5759320259094238,
7.068904876708984,
19.674631118774414
],
[
4.515195846557617,
2.922027111053467,
11.326984405517578
],
[
4.567739963531494,
3.0561139583587646,
19.499923706054688
],
[
2.4821860790252686,
6.585579872131348,
9.244458198547363
],
[
4.58136510848999,
4.903313159942627,
17.48833656311035
],
[
6.605544090270996,
6.738329887390137,
9.338603019714355
],
[
2.501378059387207,
6.81733512878418,
17.690948486328125
],
[
0.6928859949111938,
4.73245906829834,
9.336414337158203
],
[
0.5366759896278381,
4.867137908935547,
17.597801208496094
],
[
4.671408176422119,
0.8705270290374756,
9.288069725036621
],
[
4.455445766448975,
0.9532930254936218,
17.454925537109375
],
[
2.5532429218292236,
2.6898059844970703,
9.187068939208984
],
[
6.561066150665283,
2.8305559158325195,
17.494579315185547
],
[
2.5922958850860596,
0.9367120265960693,
11.279379844665527
],
[
0.502921998500824,
2.9249210357666016,
19.70067024230957
],
[
4.555881023406982,
6.863799095153809,
11.314462661743164
],
[
2.4106318950653076,
4.794992923736572,
19.543020248413086
],
[
0.5829520225524902,
2.8587050437927246,
11.389006614685059
],
[
6.507804870605469,
0.9956740140914917,
19.63790512084961
],
[
6.578672885894775,
4.850643157958984,
11.346102714538574
],
[
4.363707065582275,
6.9114861488342285,
19.69117546081543
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8900863997059676978496385635620484497225410580204748449521310496805414344126196609624945584166128065153282178065638593992007819132308619599509791185847400 | 1 | VASP | DFT-PBE | null | [
[
0.24228252470493317,
-0.1389799267053604,
0.0565711185336113
],
[
-0.29425063729286194,
-0.19410006701946259,
-0.186645045876503
],
[
0.022385120391845703,
0.3193229138851166,
-0.5940213799476624
],
[
0.39379605650901794,
-0.5977793335914612,
-0.4173656105995178
],
[
0.5812413096427917,
-0.5075791478157043,
0.07020048052072525
],
[
-0.545363187789917,
-0.02279295027256012,
-0.7018728256225586
],
[
0.09211629629135132,
0.08743465691804886,
-0.0352722704410553
],
[
-0.47332584857940674,
0.1781684309244156,
0.5424647331237793
],
[
-0.14577357470989227,
0.13958996534347534,
-0.08942952007055283
],
[
-0.218393474817276,
-0.11608382314443588,
0.21039490401744843
],
[
-0.49173954129219055,
0.32003623247146606,
-0.004315299913287163
],
[
0.4196661710739136,
0.3293724060058594,
0.4118072986602783
],
[
-0.1613537222146988,
-0.18110273778438568,
0.42285698652267456
],
[
-0.7368044853210449,
0.24743837118148804,
0.5576937198638916
],
[
-0.14754578471183777,
-0.007049299776554108,
-0.15550555288791656
],
[
-0.4007883071899414,
-0.3108450472354889,
0.07344810664653778
],
[
0.07715366780757904,
-0.3899402618408203,
0.03830356150865555
],
[
0.03908466920256615,
-0.5043566226959229,
0.3101775646209717
],
[
-0.08461254090070724,
-0.1759585738182068,
-0.17081722617149353
],
[
0.03333551064133644,
0.24731813371181488,
0.22959426045417786
],
[
-0.26903006434440613,
0.20998334884643555,
-0.3567301630973816
],
[
-0.3552268445491791,
0.5848297476768494,
0.05177200958132744
],
[
0.2956380546092987,
0.019783949479460716,
-0.13675379753112793
],
[
0.7345602512359619,
0.29983022809028625,
-0.6464284062385559
],
[
0.48600250482559204,
-0.01054637972265482,
-0.5104116797447205
],
[
0.16019806265830994,
-0.40752819180488586,
-0.5108794569969177
],
[
0.11757002025842667,
0.17403995990753174,
0.014714229851961136
],
[
-0.03647524118423462,
0.4901866018772125,
0.1920279562473297
],
[
0.21925495564937592,
0.11817149072885513,
-0.12009170651435852
],
[
-0.20214739441871643,
0.13682180643081665,
0.1679559051990509
],
[
0.19622422754764557,
0.545640766620636,
-0.14861589670181274
],
[
-0.4726285934448242,
0.08350054919719696,
-0.7296015620231628
],
[
-0.39710646867752075,
-0.07931894063949585,
-0.2378946989774704
],
[
0.3075394630432129,
-0.010618629865348339,
0.11019931733608246
],
[
-0.37893328070640564,
0.3192219138145447,
-0.14621922373771667
],
[
0.08900079876184464,
-0.13537271320819855,
-0.27052345871925354
],
[
0.23278318345546722,
0.30601781606674194,
0.517557680606842
],
[
-0.23001834750175476,
0.19813604652881622,
-0.18248704075813293
],
[
0.22513461112976074,
-0.05639386177062988,
0.22211995720863342
],
[
0.20501315593719482,
-0.1187741830945015,
0.42070552706718445
],
[
-0.051842108368873596,
0.5912588834762573,
0.12777693569660187
],
[
0.026582909747958183,
-0.1679842621088028,
-0.3352137804031372
],
[
-0.14308136701583862,
0.0339696891605854,
0.9157958030700684
],
[
0.07807298749685287,
-0.5830512046813965,
0.21840746700763702
],
[
0.6816397309303284,
-0.7361202836036682,
-0.2763388156890869
],
[
-0.03682984039187431,
-0.3678208589553833,
0.21352818608283997
],
[
0.9471564292907715,
0.6335431933403015,
0.04711075872182846
],
[
-0.2572295665740967,
0.27023863792419434,
-0.0762631818652153
],
[
-0.47044774889945984,
-0.1984134316444397,
-0.1580704152584076
],
[
0.30544188618659973,
0.1301867961883545,
-0.42523476481437683
],
[
-0.6100028157234192,
-0.6383448243141174,
0.12440060824155807
],
[
0.12321802228689194,
0.06854654103517532,
-0.24548178911209106
],
[
-0.8929303288459778,
-0.27826055884361267,
0.24774739146232605
],
[
0.6544519662857056,
-0.3002418577671051,
0.7236009240150452
],
[
0.17217577993869781,
0.3061732053756714,
0.3644995391368866
],
[
-0.005857130046933889,
0.2057403326034546,
0.17578108608722687
],
[
0.22293731570243835,
-0.21937020123004913,
0.19569842517375946
],
[
-0.15686561167240143,
0.1644650548696518,
0.06897468119859695
],
[
0.020069289952516556,
-0.43923696875572205,
-0.19257962703704834
],
[
0.3215197026729584,
0.36792024970054626,
0.5181280374526978
],
[
0.3442573547363281,
-0.1477278620004654,
-0.25849661231040955
],
[
-0.5823437571525574,
0.008641970343887806,
0.07767823338508606
],
[
-0.07714390009641647,
-0.0795692428946495,
-0.2583581507205963
],
[
0.2586643695831299,
-0.014222689904272556,
-0.06183445826172829
]
]
| null | [
[
19.100706100463867,
-0.062171999365091324,
0.1772570013999939
],
[
-0.062171999365091324,
17.837390899658203,
-3.7724928855895996
],
[
0.1772570013999939,
-3.7724928855895996,
10.364404678344727
]
]
| true | null | null | -230.008087 | null | 0.536635 | 1.140483 | {"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 | 2024-08-16T15:01:43 | 11187349233560407092096279682148155425286224533862642055159176005177702855545764164064804241983035896611520689633385119489237359273609056449198653463538145 | PO_1118734923356040709209627 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter1_8_mp-1239196_elastic_B222_dist03_4_0"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 8554012415391536135146679208578344580296791844762405376582224253247609246180584929274398460900968140503180616271779967764078284016845426521746798911629571 | CO_8554012415391536135146679 | 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
]
]
| [
[
0.10956499725580215,
0.06005699932575226,
0.10260699689388275
],
[
0.08534099906682968,
0.01129399985074997,
4.101492881774902
],
[
0.057836998254060745,
4.098204135894775,
0.08515500277280807
],
[
0.03621299937367439,
4.085916042327881,
4.08549690246582
],
[
4.133039951324463,
0.031163999810814857,
0.06445100158452988
],
[
4.088188171386719,
0.050675999373197556,
4.063042163848877
],
[
4.053330898284912,
4.073432922363281,
0.046581000089645386
],
[
4.130615234375,
4.061110019683838,
4.060338973999023
],
[
0.08098699897527695,
2.048845052719116,
2.1111600399017334
],
[
0.030063999816775322,
2.047882080078125,
6.083748817443848
],
[
0.03893899917602539,
6.067194938659668,
2.07915997505188
],
[
0.021544000133872032,
6.106500148773193,
6.0997748374938965
],
[
4.060779094696045,
2.114967107772827,
2.073586940765381
],
[
4.095554828643799,
2.0438969135284424,
6.155607223510742
],
[
4.098441123962402,
6.149359226226807,
2.058279037475586
],
[
4.109395980834961,
6.091620922088623,
6.086544036865234
],
[
2.065783977508545,
0.02288700081408024,
2.0863120555877686
],
[
2.011643886566162,
0.08548600226640701,
6.07952880859375
],
[
2.101656913757324,
4.102087020874023,
2.0459320545196533
],
[
2.1000781059265137,
4.123939037322998,
6.06984281539917
],
[
6.107123851776123,
0.018742000684142113,
2.0184690952301025
],
[
6.137499809265137,
0.0897039994597435,
6.088600158691406
],
[
6.076693058013916,
4.11290979385376,
2.0470829010009766
],
[
6.138754844665527,
4.076004981994629,
6.114355087280273
],
[
2.085242986679077,
2.0927610397338867,
0.008005999960005283
],
[
2.104382038116455,
2.084507942199707,
4.058874130249023
],
[
2.090303897857666,
6.133389949798584,
0.07750300318002701
],
[
2.0802249908447266,
6.098840236663818,
4.073339939117432
],
[
6.1560211181640625,
2.0272600650787354,
0.00430699996650219
],
[
6.098239898681641,
2.035245895385742,
4.134852886199951
],
[
6.114994049072266,
6.116075038909912,
0.016402000561356544
],
[
6.070923805236816,
6.064132213592529,
4.071808815002441
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10997489148576685943197031394149912713485023057170562749013813270624997422017407114284726071881519080690205005084493554069835228474459039684540153413215227 | 1 | VASP | DFT-PBE | null | [
[
3.623657464981079,
-0.4326760470867157,
-0.7064641714096069
],
[
3.137333869934082,
-0.09082601964473724,
-0.6243832111358643
],
[
3.67850923538208,
-0.17603713274002075,
-0.2509385347366333
],
[
3.6700642108917236,
-0.32094231247901917,
-0.2725101113319397
],
[
-0.37843048572540283,
0.13302017748355865,
-0.14318418502807617
],
[
-0.1337692141532898,
0.01898770034313202,
0.15024474263191223
],
[
0.12903018295764923,
0.1297459602355957,
-0.07948888093233109
],
[
-0.2783855199813843,
0.07259902358055115,
0.17677244544029236
],
[
2.957228422164917,
0.3249827027320862,
-0.18849042057991028
],
[
4.612002849578857,
0.6015254259109497,
0.08013500273227692
],
[
3.789954662322998,
0.32959815859794617,
-0.12264929711818695
],
[
3.8651671409606934,
0.14449520409107208,
-0.26500651240348816
],
[
0.1132015511393547,
-0.3248969614505768,
-0.1631765216588974
],
[
-0.1646103709936142,
0.05662304162979126,
-0.21839113533496857
],
[
-0.1562654972076416,
-0.20908579230308533,
0.012130740098655224
],
[
-0.23386238515377045,
0.154646098613739,
0.06994382292032242
],
[
0.23200473189353943,
0.18939390778541565,
-0.06922450661659241
],
[
0.5186929106712341,
-0.21213802695274353,
0.11193913221359253
],
[
-0.0410870797932148,
0.0202417504042387,
0.10871706902980804
],
[
-0.026225490495562553,
-0.0870334729552269,
0.07375270873308182
],
[
-3.523322582244873,
0.2829718291759491,
0.7769281268119812
],
[
-3.80487322807312,
-0.7175071239471436,
0.5458580851554871
],
[
-3.6032042503356934,
-0.783234715461731,
0.1767633557319641
],
[
-3.7864372730255127,
-0.046181999146938324,
0.22757631540298462
],
[
0.017197750508785248,
-0.11235156655311584,
0.16321663558483124
],
[
0.0233007799834013,
-0.005236300174146891,
0.16026675701141357
],
[
0.07892627269029617,
-0.05596664920449257,
-0.2627074122428894
],
[
0.1533956229686737,
-0.02905132994055748,
0.060136210173368454
],
[
-3.711381196975708,
0.4833011329174042,
0.8137258291244507
],
[
-3.67000675201416,
0.005229889880865812,
-0.7814152836799622
],
[
-3.57401704788208,
0.14320078492164612,
0.3338303565979004
],
[
-3.513671875,
0.5126088857650757,
0.10610610991716385
]
]
| null | [
[
44.98126220703125,
0.1736540049314499,
-2.2499680519104004
],
[
0.1736540049314499,
47.703277587890625,
-0.0023360000923275948
],
[
-2.2499680519104004,
-0.0023360000923275948,
47.98138427734375
]
]
| true | null | null | -110.307137 | null | 1.989309 | 4.651755 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:35:07 | 4444407795095388148828939104353690719400753746377536612829713500847252668055623815961657139869597565493116801164646210049250469445488554815501039506402556 | PO_4444407795095388148828939 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T240_0_mp-134_elastic_14"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 9302810206130970320223776148025620043153660868924981998635921431942098994864590750069554230060959889930488271945473392069786632066781277459555736805755179 | CO_9302810206130970320223776 | 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
]
]
| [
[
2.043734073638916,
0.07373400032520294,
3.063196897506714
],
[
2.0671329498291016,
1.969491958618164,
1.3564050197601318
],
[
3.902470111846924,
0.10520599782466888,
4.986598968505859
],
[
1.9641929864883423,
0.06972700357437134,
9.417461395263672
],
[
0.06877399981021881,
1.917248010635376,
9.318721771240234
],
[
0.07768099755048752,
0.12995100021362305,
7.4513258934021
],
[
2.0608599185943604,
1.9900380373001099,
11.159239768981934
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12473180749279291181962955500162085073313662931896908163791571987975542085482879590648044549185161243151993237813464309263404785714966414168838747809457155 | 1 | VASP | DFT-PBE | null | [
[
-0.16178278625011444,
-0.29874634742736816,
0.6138108968734741
],
[
-0.00981105025857687,
0.30319684743881226,
-0.34123697876930237
],
[
0.1450524926185608,
-0.028582220897078514,
-0.9234710931777954
],
[
0.3888418674468994,
-0.5284208059310913,
-0.5337637662887573
],
[
-0.19462549686431885,
0.8044267892837524,
0.08977051079273224
],
[
-0.08836563676595688,
-0.4116981327533722,
0.8032985329627991
],
[
-0.07930856943130493,
0.15980775654315948,
0.2916533648967743
]
]
| null | [
[
-4.52159309387207,
-0.20532900094985962,
0.5147960186004639
],
[
-0.20532900094985962,
-1.0865789651870728,
0.598143994808197
],
[
0.5147960186004639,
0.598143994808197,
0.9403480291366577
]
]
| true | null | null | -22.343018 | null | 0.717214 | 0.93523 | {"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 | 2024-08-16T14:52:56 | 4339250697307151021779542052804306747628541757108973349739724264572847725434682663167109843890177823360986899931595194511793001330039014805042955610787272 | PO_4339250697307151021779542 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter0_T960_8_mp-1239196_vacancies_16"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 11669025414467842055008683955478580317514187374805041588077649698791548580239918774621533397813486766056902215881028521123962815323550299755163382694123190 | CO_1166902541446784205500868 | 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
]
]
| [
[
0.18587900698184967,
0.14401300251483917,
0.04103400185704231
],
[
0.18362900614738464,
0.13958799839019775,
4.102987766265869
],
[
0.07677999883890152,
4.1195549964904785,
0.06891199946403503
],
[
0.07667899876832962,
4.113649845123291,
4.113059997558594
],
[
4.1202850341796875,
0.1304910033941269,
0.03014500066637993
],
[
4.130814075469971,
0.1124740019440651,
4.079934120178223
],
[
4.085109233856201,
4.104400157928467,
0.05485299974679947
],
[
4.086712837219238,
4.102443218231201,
4.049475193023682
],
[
0.08715000003576279,
2.098543882369995,
2.042541027069092
],
[
0.07468800246715546,
2.0313050746917725,
6.101000785827637
],
[
0.1423500031232834,
5.992114067077637,
2.0524179935455322
],
[
0.1481959968805313,
5.983582973480225,
6.101541996002197
],
[
4.108036041259766,
2.054616928100586,
2.0957980155944824
],
[
4.051865100860596,
2.0695700645446777,
6.085385799407959
],
[
4.099973201751709,
6.0808868408203125,
2.045914888381958
],
[
4.106317043304443,
6.075570106506348,
6.08535099029541
],
[
2.1070730686187744,
0.1252489984035492,
2.0469911098480225
],
[
2.076231002807617,
0.061872001737356186,
6.153971195220947
],
[
2.1026699542999268,
4.042971134185791,
2.0731399059295654
],
[
2.0594658851623535,
4.078549861907959,
6.142780780792236
],
[
6.000233173370361,
0.19478900730609894,
2.090466022491455
],
[
5.990163803100586,
0.16914600133895874,
6.126934051513672
],
[
6.080201148986816,
4.049081802368164,
2.0924649238586426
],
[
6.038274765014648,
4.077010154724121,
6.0700459480285645
],
[
2.092690944671631,
2.066322088241577,
0.012343999929726124
],
[
2.100584030151367,
2.059788942337036,
4.060441970825195
],
[
2.082000970840454,
6.046136856079102,
0.08983000367879868
],
[
2.0471270084381104,
6.055314064025879,
4.108993053436279
],
[
6.014161109924316,
2.111546039581299,
0.03942300006747246
],
[
6.048566818237305,
2.058213949203491,
4.08612585067749
],
[
5.993208885192871,
5.976443767547607,
0.05002700164914131
],
[
6.0093770027160645,
5.973568916320801,
4.055415153503418
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1574595597723050103064826366610263994250190743317257294049027433144546084631197586374739061898996074100414493744683631027953929189439069516902662434247878 | 1 | VASP | DFT-PBE | null | [
[
2.7418131828308105,
3.741060256958008,
0.13146422803401947
],
[
2.9986863136291504,
3.8171355724334717,
-0.08186157792806625
],
[
3.153642177581787,
-0.9117797613143921,
-0.3550770580768585
],
[
3.5130252838134766,
-1.0494859218597412,
-0.17996278405189514
],
[
-0.6576365828514099,
2.6807596683502197,
0.019304169341921806
],
[
-0.8678702712059021,
2.6283726692199707,
-0.006837820168584585
],
[
-0.36254093050956726,
-0.42806458473205566,
-0.03740299865603447
],
[
-0.43476802110671997,
-0.35530003905296326,
0.16646258533000946
],
[
3.308535099029541,
0.00012261999654583633,
0.06060858070850372
],
[
3.2288503646850586,
0.9244946837425232,
0.09352733939886093
],
[
3.7664451599121094,
-3.174898147583008,
0.06042196974158287
],
[
3.260894298553467,
-3.388112783432007,
0.07274536043405533
],
[
-0.45063382387161255,
0.49342185258865356,
-0.1986694037914276
],
[
-0.23646585643291473,
0.40741774439811707,
-0.014534389600157738
],
[
-0.39851194620132446,
-3.0383102893829346,
0.0790150910615921
],
[
-0.5732244253158569,
-3.192173480987549,
0.084318608045578
],
[
-0.0570533387362957,
2.6958208084106445,
0.4148634672164917
],
[
0.37586960196495056,
3.0357282161712646,
-0.24786263704299927
],
[
0.15938040614128113,
-0.12686572968959808,
0.0005677600274793804
],
[
0.3716563284397125,
-0.31478190422058105,
-0.15846864879131317
],
[
-3.0828566551208496,
3.1297202110290527,
-0.24745948612689972
],
[
-3.3321213722229004,
3.102569818496704,
-0.16910608112812042
],
[
-3.3379135131835938,
0.035006310790777206,
-0.07061439752578735
],
[
-2.9121670722961426,
-0.5552380084991455,
0.5311099886894226
],
[
0.20921525359153748,
0.4246981143951416,
0.14630432426929474
],
[
0.11497464030981064,
0.3652525842189789,
0.18601399660110474
],
[
0.6733248829841614,
-3.0334975719451904,
-0.09207885712385178
],
[
1.0912590026855469,
-2.832443952560425,
-0.3106708228588104
],
[
-2.4460361003875732,
0.023066909983754158,
-0.052197448909282684
],
[
-2.5783677101135254,
0.49860018491744995,
-0.05815587937831879
],
[
-3.5430381298065186,
-2.75699782371521,
0.04628289118409157
],
[
-3.6962950229644775,
-2.845402717590332,
0.1879478096961975
]
]
| null | [
[
93.85357666015625,
-1.4630019664764404,
-0.4706589877605438
],
[
-1.4630019664764404,
94.781494140625,
-0.09873499721288681
],
[
-0.4706589877605438,
-0.09873499721288681,
67.03324127197266
]
]
| true | null | null | -103.341499 | null | 2.814148 | 4.926433 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:22:42 | 1743379712553237971932359006453600746389224525396252572567079163065099821592037905123011510363532421564472546869272596406713813973536821091734556382572297 | PO_1743379712553237971932359 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T240_0_mp-134_elastic_12"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 12208748143061190163988505095770476792003686185927278011000542466548639934341460499602154829701279846166280654271977024249970665628923733421730915758251981 | CO_1220874814306119016398850 | 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
]
]
| [
[
0.318915992975235,
0.3715589940547943,
0.01387799996882677
],
[
0.27896198630332947,
0.30664899945259094,
3.3443589210510254
],
[
0.34989699721336365,
3.207616090774536,
0.029306000098586082
],
[
0.38763099908828735,
3.0533249378204346,
3.3520700931549072
],
[
3.061129093170166,
0.24800799787044525,
6.440814018249512
],
[
3.0555579662323,
0.43291500210762024,
3.2690789699554443
],
[
3.141529083251953,
3.13912296295166,
0.011769999749958515
],
[
3.2706520557403564,
3.146054983139038,
3.2370240688323975
],
[
1.699552059173584,
1.764193058013916,
1.6037390232086182
],
[
1.7933340072631836,
1.8132840394973755,
4.859095096588135
],
[
1.8257110118865967,
4.493052005767822,
1.674994945526123
],
[
1.9108630418777466,
4.627054214477539,
4.826200008392334
],
[
4.583774089813232,
1.871392011642456,
1.6126049757003784
],
[
4.569529056549072,
1.8186930418014526,
4.9858832359313965
],
[
4.566234111785889,
4.658716201782227,
1.6955269575119019
],
[
4.699613094329834,
4.557806015014648,
4.883616924285889
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 171169062496138115853033097607122408821983514643256922044866074924080796913651797479233321214244294155648254742593228371494520845026798785664189778978048 | 1 | VASP | DFT-PBE | null | [
[
-0.5915460586547852,
-1.219969630241394,
0.049020469188690186
],
[
-0.43522968888282776,
-0.37179166078567505,
-0.40897423028945923
],
[
-0.5795332193374634,
0.5910837650299072,
-0.0563570111989975
],
[
-1.2737221717834473,
1.168249487876892,
-0.6681633591651917
],
[
1.0662660598754883,
-0.08464784920215607,
0.6553796529769897
],
[
1.3965373039245605,
-1.0456364154815674,
-0.4338076412677765
],
[
0.30025753378868103,
0.9757437109947205,
0.4946889877319336
],
[
-0.2139584720134735,
0.15954366326332092,
0.4440437853336334
],
[
-0.05638900026679039,
-0.36106204986572266,
0.31487908959388733
],
[
-0.29419758915901184,
-0.6269513368606567,
0.6196665167808533
],
[
-0.9754853248596191,
1.4247232675552368,
0.40720757842063904
],
[
-1.2448303699493408,
0.15276947617530823,
-0.3272112309932709
],
[
1.0350106954574585,
-1.4373983144760132,
-0.2000170350074768
],
[
0.8784189224243164,
-1.0604325532913208,
-0.5241028070449829
],
[
1.015210747718811,
0.6681899428367615,
-0.2520982325077057
],
[
-0.026793640106916428,
1.0676171779632568,
-0.1141490787267685
]
]
| null | [
[
31.613298416137695,
-1.371127963066101,
0.5336390137672424
],
[
-1.371127963066101,
32.175209045410156,
0.030629999935626984
],
[
0.5336390137672424,
0.030629999935626984,
36.77259826660156
]
]
| true | null | null | -54.54496 | null | 1.218791 | 1.853002 | {"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 | 2024-08-16T14:30:27 | 10934398084269819538215262913922129125123502263300720811404802109145689299075691301732011987138181835371445285200670159290670347983294971476717234387131130 | PO_1093439808426981953821526 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T240_2_mp-998860_elastic_16"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 8713052216508371197987257116750483470497786093863884622855016740469226138213606087552404153917648304925701672473612363552266322039992511198294187686425347 | CO_8713052216508371197987257 | 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
]
]
| [
[
8.06024169921875,
0.02631399966776371,
0.011234000325202942
],
[
2.172637939453125,
2.1354360580444336,
0.009266999550163746
],
[
0.024845000356435776,
2.1984379291534424,
2.112438917160034
],
[
2.1057510375976562,
0.02107200026512146,
2.1492300033569336
],
[
4.036430835723877,
0.08444199711084366,
0.047134000808000565
],
[
6.167995929718018,
2.102724075317383,
0.09228699654340744
],
[
4.134164810180664,
2.11018705368042,
2.050183057785034
],
[
6.138448238372803,
0.09759899973869324,
2.0152180194854736
],
[
0.05834599956870079,
4.056126117706299,
8.069141387939453
],
[
2.0647449493408203,
6.0693230628967285,
0.07031100243330002
],
[
8.063140869140625,
6.12527322769165,
2.0713748931884766
],
[
2.0300118923187256,
4.123456954956055,
2.072045087814331
],
[
4.129015922546387,
4.0755181312561035,
0.07698900252580643
],
[
6.02540397644043,
6.097723960876465,
8.060315132141113
],
[
4.069876194000244,
6.093784809112549,
2.070991039276123
],
[
6.108423233032227,
4.09974479675293,
2.1493070125579834
],
[
0.05900299921631813,
0.12700900435447693,
4.099950790405273
],
[
2.0881519317626953,
2.039940118789673,
4.076858043670654
],
[
0.05955899879336357,
2.0708088874816895,
6.116623878479004
],
[
2.0402300357818604,
0.001636000000871718,
6.1100077629089355
],
[
4.118179798126221,
0.06055799871683121,
4.114671230316162
],
[
6.103199005126953,
2.0928099155426025,
4.064839839935303
],
[
4.0339250564575195,
1.9720790386199951,
6.201272964477539
],
[
6.110958099365234,
0.01781100034713745,
6.122201919555664
],
[
0.0954430028796196,
4.07525110244751,
4.073091983795166
],
[
2.0276670455932617,
6.126416206359863,
4.099052906036377
],
[
0.07454600185155869,
6.12454080581665,
6.060937881469727
],
[
2.088257074356079,
4.100837230682373,
6.100802898406982
],
[
4.09500789642334,
4.127633094787598,
4.061511993408203
],
[
6.134099960327148,
6.100924015045166,
4.141091823577881
],
[
4.1163201332092285,
6.152748107910156,
6.1867170333862305
],
[
6.113539218902588,
4.08679723739624,
6.0673041343688965
],
[
1.0749870538711548,
1.0413219928741455,
1.057291030883789
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12277273817333234013126129422153537118589505648237101116595422597136122780629626502199507820564859455238332031913979711282321411612962025697070088657577905 | 1 | VASP | DFT-PBE | null | [
[
-8.253376960754395,
-8.00778579711914,
-8.112809181213379
],
[
6.613513469696045,
7.000771999359131,
-6.518015384674072
],
[
-6.3017473220825195,
6.736894607543945,
6.351685047149658
],
[
8.15910530090332,
-8.070761680603027,
8.45552921295166
],
[
0.18469059467315674,
-0.3059762418270111,
0.2483888864517212
],
[
-0.2449677735567093,
0.04135141149163246,
-0.33571407198905945
],
[
-0.17162464559078217,
-0.0600651390850544,
0.24250471591949463
],
[
-0.23649753630161285,
-0.2877592444419861,
0.32622915506362915
],
[
-0.15828563272953033,
0.3703330159187317,
0.08138304203748703
],
[
-0.014498540200293064,
0.13350847363471985,
-0.0915173888206482
],
[
0.01336968969553709,
-0.005408229772001505,
-0.013934420421719551
],
[
0.2771904468536377,
-0.030153920873999596,
0.04134146869182587
],
[
-0.009243049658834934,
0.08174605667591095,
-0.11944206058979034
],
[
0.45683524012565613,
-0.04855316877365112,
0.43422791361808777
],
[
0.1741720736026764,
0.1835845559835434,
0.060191281139850616
],
[
0.017297860234975815,
0.2578151226043701,
-0.3601578176021576
],
[
-0.26111525297164917,
-0.2768668830394745,
-0.10530194640159607
],
[
0.23110462725162506,
0.27924615144729614,
0.14437371492385864
],
[
-0.07046529650688171,
0.06219610944390297,
-0.09895183145999908
],
[
0.10546109080314636,
0.054186441004276276,
0.03675505891442299
],
[
0.031842250376939774,
-0.11566369980573654,
-0.09228809177875519
],
[
-0.07284510880708694,
-0.11850077658891678,
0.315357506275177
],
[
0.48373228311538696,
0.4585167467594147,
-0.6079868078231812
],
[
0.013338480144739151,
0.30259984731674194,
-0.086306631565094
],
[
-0.1030188724398613,
0.14708903431892395,
0.2622058689594269
],
[
0.2374686747789383,
-0.07024288177490234,
-0.026736170053482056
],
[
-0.14769087731838226,
-0.16601380705833435,
0.22234296798706055
],
[
0.1444728523492813,
-0.0024720600340515375,
-0.10031008720397949
],
[
-0.1411500871181488,
-0.06741754710674286,
0.33668696880340576
],
[
-0.1383359134197235,
0.14386190474033356,
-0.20184668898582458
],
[
-0.31957924365997314,
-0.2957592308521271,
-0.4971717298030853
],
[
-0.12886618077754974,
-0.10527288168668747,
0.06023776903748512
],
[
-0.3702378273010254,
1.7809290885925293,
-0.25089308619499207
]
]
| null | [
[
34.6750602722168,
0.7995799779891968,
3.391495943069458
],
[
0.7995799779891968,
34.65768814086914,
-0.38977399468421936
],
[
3.391495943069458,
-0.38977399468421936,
34.5079345703125
]
]
| true | null | null | -108.553734 | null | 1.888168 | 14.25497 | {"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 | 2024-08-16T14:42:59 | 12179751406593069221970456601296772395382661752655077407653460247608803985306818207245844708123146139076104280076855868526736818572408349845140666706516556 | PO_1217975140659306922197045 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T960_0_mp-134_interstitials_FCC2_interTd_5"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 10017983794287847506244707509239909853442813663657578222253770197122034120655985942445727448330797428116692203892282401592343230433952473168453345934175444 | CO_1001798379428784750624470 | 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
]
]
| [
[
2.493920087814331,
2.334407091140747,
0.08386000245809555
],
[
0.060109999030828476,
2.155853033065796,
2.32892107963562
],
[
2.12650203704834,
0.07809299975633621,
2.271472930908203
],
[
4.10797119140625,
0.05645599961280823,
0.010588999837636948
],
[
6.261634826660156,
1.9111690521240234,
0.04532799869775772
],
[
4.225038051605225,
2.056662082672119,
2.25114107131958
],
[
6.040994167327881,
0.005816999822854996,
2.277951955795288
],
[
0.017224999144673347,
4.038218975067139,
0.0926939994096756
],
[
1.9226369857788086,
6.228294849395752,
0.04177900031208992
],
[
0.059397999197244644,
6.021851062774658,
2.355571985244751
],
[
2.0763819217681885,
4.219799041748047,
2.1726880073547363
],
[
4.083448886871338,
4.095651149749756,
0.0057230000384151936
],
[
5.70849084854126,
5.8290300369262695,
0.026664000004529953
],
[
4.006374835968018,
6.11306095123291,
2.237276077270508
],
[
6.054303169250488,
4.0090789794921875,
2.166692018508911
],
[
0.018046999350190163,
0.060196999460458755,
4.087778091430664
],
[
2.138887882232666,
2.0952930450439453,
4.086450099945068
],
[
0.04386899992823601,
2.124232053756714,
5.7962541580200195
],
[
2.130295991897583,
0.0593860000371933,
5.878335952758789
],
[
4.095425128936768,
0.05128699913620949,
4.090437889099121
],
[
6.099010944366455,
2.0736019611358643,
4.107707977294922
],
[
4.242099761962891,
2.0699589252471924,
5.953647136688232
],
[
6.0136590003967285,
8.07734489440918,
5.9304728507995605
],
[
0.03821999952197075,
4.054718971252441,
4.071722984313965
],
[
2.0627241134643555,
6.051063060760498,
4.084118843078613
],
[
0.056403998285532,
6.062758922576904,
5.838315010070801
],
[
2.0941250324249268,
4.172855854034424,
5.978422164916992
],
[
4.113100051879883,
4.087632179260254,
4.094267845153809
],
[
6.090619087219238,
6.052692890167236,
4.070363998413086
],
[
4.0161919593811035,
6.142221927642822,
5.957791805267334
],
[
6.050282001495361,
4.060643196105957,
6.012127876281738
],
[
0.6966990232467651,
0.9737799763679504,
0.01108499988913536
],
[
7.510204792022705,
7.176358222961426,
0.07173900306224823
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 13227074576919175163214662069613453413475787236112554864924458516616769222418879274653737770190648077905281945987853333960101485409830364126022895133074619 | 1 | VASP | DFT-PBE | null | [
[
0.8649623990058899,
0.45520472526550293,
0.08977019786834717
],
[
0.10968737304210663,
-0.3484993875026703,
-0.8275196552276611
],
[
-0.26386937499046326,
0.059449441730976105,
-0.7865111231803894
],
[
-0.11676835268735886,
-0.04150848835706711,
0.18276113271713257
],
[
-0.3884667158126831,
0.10844691097736359,
0.021425800397992134
],
[
-0.5088395476341248,
-0.024895960465073586,
-0.9426921010017395
],
[
0.33602142333984375,
-0.06798058748245239,
-0.8737459182739258
],
[
0.12519319355487823,
0.11713141202926636,
-0.18688255548477173
],
[
0.4358527660369873,
-0.11069145053625107,
-0.007030739914625883
],
[
-0.19780807197093964,
0.2847896218299866,
-0.8506158590316772
],
[
0.052421461790800095,
-0.6512654423713684,
-0.6663355827331543
],
[
-0.07647886127233505,
0.004146419931203127,
0.08004379272460938
],
[
-0.8991028070449829,
-0.409637987613678,
0.1309797763824463
],
[
0.2571084797382355,
0.07735797017812729,
-0.830532968044281
],
[
0.2522314190864563,
0.3022906184196472,
-0.5792310237884521
],
[
0.10582608729600906,
-0.11233296245336533,
-0.08595070242881775
],
[
0.17302626371383667,
0.28926795721054077,
-0.03149107098579407
],
[
0.15098853409290314,
-0.0580730214715004,
1.0383073091506958
],
[
-0.2875760495662689,
0.17482727766036987,
0.79966801404953
],
[
-0.07431600242853165,
-0.06975311785936356,
-0.03337937965989113
],
[
0.21057914197444916,
-0.10553857684135437,
-0.1308104246854782
],
[
-0.6436622142791748,
-0.03903821110725403,
0.8723512291908264
],
[
0.53513103723526,
-0.1310572773218155,
0.6905224919319153
],
[
-0.04326169937849045,
0.2523729205131531,
0.21391579508781433
],
[
0.1300687938928604,
0.43242448568344116,
0.09963793307542801
],
[
-0.13040350377559662,
-0.026985300704836845,
0.711540162563324
],
[
-0.15134890377521515,
-0.4171788990497589,
0.7287914752960205
],
[
-0.18843865394592285,
0.03948349878191948,
-0.030598700046539307
],
[
-0.28142595291137695,
-0.11941882967948914,
0.1228562667965889
],
[
0.06709504127502441,
-0.12464673072099686,
0.5775075554847717
],
[
0.4428264796733856,
0.10414718836545944,
0.4665701985359192
],
[
-0.3753774166107178,
0.1954818218946457,
-0.0871962308883667
],
[
0.37818384170532227,
-0.038289159536361694,
0.12383850663900375
]
]
| null | [
[
26.88938331604004,
14.78282642364502,
0.1687140017747879
],
[
14.78282642364502,
25.221216201782227,
-0.03816600143909454
],
[
0.1687140017747879,
-0.03816600143909454,
18.391197204589844
]
]
| true | null | null | -118.749733 | null | 0.616449 | 1.084814 | {"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 | 5256933514324221901303961589398355845770832808278706968804918859516479935958931553635800886437503070199223113648507220213538315530327304013543197028728008 | PO_5256933514324221901303961 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T240_0_mp-134_interstitials_FCC2_17"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 3976257261268202860319520562766678209878364654896852681238111667634317356035162950186304279061870238282456338295493017526959210738408643165177726803032315 | CO_3976257261268202860319520 | 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
]
]
| [
[
0.265175998210907,
0.19329500198364258,
6.382217884063721
],
[
0.23383000493049622,
0.16191600263118744,
3.441534996032715
],
[
0.07016199827194214,
2.8181118965148926,
6.337026119232178
],
[
0.2618139982223511,
3.4881389141082764,
3.399095058441162
],
[
3.2045528888702393,
0.33878999948501587,
0.24137499928474426
],
[
2.924868106842041,
0.05100800096988678,
3.047214984893799
],
[
3.4303770065307617,
3.0009028911590576,
0.12930700182914734
],
[
3.298835039138794,
3.6219520568847656,
3.1400740146636963
],
[
1.5408860445022583,
1.8725969791412354,
1.8222860097885132
],
[
1.8939030170440674,
1.7748910188674927,
4.717576026916504
],
[
1.6765550374984741,
4.552742004394531,
1.328555941581726
],
[
1.8307160139083862,
4.675239086151123,
5.203020095825195
],
[
4.73341178894043,
1.7399120330810547,
2.067138910293579
],
[
4.584951877593994,
1.6737580299377441,
4.653933048248291
],
[
4.9634270668029785,
4.655630111694336,
1.4527829885482788
],
[
4.549577236175537,
4.848954200744629,
5.0396599769592285
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5186276667404931485971749727750282007750461840656050746027443360201277188364214701555934956564186716048259057487937953728913355024454454827381309438107458 | 1 | VASP | DFT-PBE | null | [
[
0.4108591377735138,
3.038517713546753,
0.12772223353385925
],
[
1.2333006858825684,
-0.34467974305152893,
-0.4874984622001648
],
[
1.2636418342590332,
0.74787437915802,
0.02593410015106201
],
[
0.4455260932445526,
-0.5012311339378357,
0.7395161390304565
],
[
0.2734866738319397,
1.3553882837295532,
0.4348211884498596
],
[
0.5744382739067078,
1.7814370393753052,
0.23015743494033813
],
[
-1.0971583127975464,
-0.1570582240819931,
0.2569408416748047
],
[
-0.37631866335868835,
-2.460571527481079,
0.3711366653442383
],
[
0.5973150134086609,
-0.17284607887268066,
-0.19356289505958557
],
[
-0.030730320140719414,
0.26333314180374146,
0.1270744651556015
],
[
-0.35300248861312866,
-0.913835883140564,
0.744727373123169
],
[
0.5218976140022278,
-1.1826361417770386,
-1.3749951124191284
],
[
-0.3759336471557617,
-0.16349777579307556,
-1.1577645540237427
],
[
-1.141249656677246,
0.03619071841239929,
-0.1874123066663742
],
[
-1.2234150171279907,
-0.1675979048013687,
0.7767981886863708
],
[
-0.7225971817970276,
-1.1587836742401123,
-0.433710515499115
]
]
| null | [
[
33.10491943359375,
-0.577709972858429,
-0.13882799446582794
],
[
-0.577709972858429,
37.8634033203125,
1.5699299573898315
],
[
-0.13882799446582794,
1.5699299573898315,
35.463985443115234
]
]
| true | null | null | -54.373276 | null | 1.452234 | 3.068828 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:46:27 | 621369150439461316937839307823136172424648963940075174755798547420044094832266353132580469517593976853844433692909506505482197782578057963091530207272973 | PO_6213691504394613169378393 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T960_2_mp-998860_elastic_5"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 6517822215888362351338726741121291157178871497809983849394097003983694231768282735435984585661794488124652277634554514694398124419647554104963077961102212 | CO_6517822215888362351338726 | 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 | [
[
4.508699893951416,
0,
0
],
[
0,
6.440999984741211,
0
],
[
0,
0,
6.440999984741211
]
]
| [
[
3.2234768867492676,
5.709971904754639,
3.2394039630889893
],
[
1.0972779989242554,
0.9395359754562378,
3.3173019886016846
],
[
0.8439199924468994,
3.90921688079834,
6.362400054931641
],
[
0.0325389988720417,
2.928291082382202,
3.838881015777588
],
[
3.2690329551696777,
0.8675770163536072,
4.887694835662842
],
[
0.761031985282898,
5.595656871795654,
4.90438985824585
],
[
3.2879691123962402,
2.423219919204712,
0.11754599958658218
],
[
3.228337049484253,
4.14605188369751,
1.4677109718322754
],
[
4.3043928146362305,
6.391719818115234,
0.5685799717903137
],
[
3.3814749717712402,
1.5557010173797607,
2.350745916366577
],
[
2.0139009952545166,
6.371592044830322,
0.9435290098190308
],
[
2.3473150730133057,
3.2663021087646484,
4.0654168128967285
],
[
1.1928130388259888,
2.5609869956970215,
1.6691399812698364
],
[
0.8784480094909668,
1.5358890295028687,
5.735838890075684
],
[
1.062425971031189,
4.823599815368652,
2.545032024383545
],
[
3.212939977645874,
4.943693161010742,
5.514378070831299
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11206783650396770426220368612918338532237920925896047918657157267830479924299318362477444109095775886064844914986112091119158706585421286926051237748407290 | 1 | VASP | DFT-PBE | null | [
[
0.6490865349769592,
-0.5845972895622253,
-0.9450395107269287
],
[
0.8400698304176331,
-2.646017074584961,
-0.21045444905757904
],
[
0.9485614895820618,
0.5706000328063965,
-0.04608472064137459
],
[
0.32661768794059753,
2.802562952041626,
1.7339872121810913
],
[
-1.4090229272842407,
0.17529630661010742,
-0.9555648565292358
],
[
2.902085542678833,
1.2849501371383667,
-2.2732479572296143
],
[
-1.0473886728286743,
-0.5719513297080994,
-1.5954182147979736
],
[
0.5576504468917847,
0.8419253826141357,
1.7182390689849854
],
[
-0.7572054862976074,
-0.3305789828300476,
2.836751699447632
],
[
-0.463090181350708,
-0.21563002467155457,
-0.1537061631679535
],
[
0.9250287413597107,
0.7348114252090454,
-0.33151304721832275
],
[
-1.9716209173202515,
-0.3675955832004547,
0.11903037875890732
],
[
-0.18178100883960724,
-1.4037671089172363,
-0.10582409799098969
],
[
3.0460920333862305,
1.1455912590026855,
-0.4313577115535736
],
[
-1.6572458744049072,
0.6135247349739075,
-0.5721914768218994
],
[
-2.7078776359558105,
-2.049090623855591,
1.2124528884887695
]
]
| null | [
[
76.07501983642578,
2.922542095184326,
0.36717501282691956
],
[
2.922542095184326,
77.33222198486328,
0.8457859754562378
],
[
0.36717501282691956,
0.8457859754562378,
75.65462493896484
]
]
| true | null | null | -44.630756 | null | 2.186331 | 3.903954 | {"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 | 2024-08-16T14:51:39 | 6769401042759836429093112031588064381887249427958649097138028807488732827110448529829707323333572517826425939338508782786910537190222252472308425324128647 | PO_6769401042759836429093112 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter1_2_mp-998860_elastic_B222_dist03_1_6"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 2177050146175405520158860155599233251016059883994601409516671440146244280774652881856885602335131366853322872071393038210199362625252032205177953304550068 | CO_2177050146175405520158860 | 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
]
]
| [
[
0.25925201177597046,
-0.007987000048160553,
4.584044933319092
],
[
0.20207999646663666,
0.06342200189828873,
14.026689529418945
],
[
1.4625940322875977,
2.251332998275757,
4.812469005584717
],
[
1.535567045211792,
2.23521089553833,
14.056502342224121
],
[
1.4780210256576538,
-2.1979451179504395,
4.628730773925781
],
[
1.4837069511413574,
-2.195605993270874,
13.949484825134277
],
[
2.7504920959472656,
0.09490100294351578,
4.766455173492432
],
[
2.695128917694092,
0.06561899930238724,
13.783577919006348
],
[
1.7140339612960815,
-0.7338240146636963,
6.943770885467529
],
[
1.6522929668426514,
-0.807129979133606,
16.300983428955078
],
[
2.9549670219421387,
1.5072360038757324,
7.062164783477783
],
[
2.9318490028381348,
1.4397549629211426,
16.356340408325195
],
[
2.9318230152130127,
-2.9337809085845947,
7.087640762329102
],
[
2.8998448848724365,
-3.0076510906219482,
16.504730224609375
],
[
4.15097188949585,
-0.7585219740867615,
7.028328895568848
],
[
4.124720096588135,
-0.763617992401123,
16.46265983581543
],
[
0.3621169924736023,
0.13354599475860596,
24.088701248168945
],
[
0.16634100675582886,
0.02896600030362606,
9.340874671936035
],
[
1.594897985458374,
2.372370958328247,
24.04888916015625
],
[
1.419450044631958,
2.2431540489196777,
9.396771430969238
],
[
1.5906740427017212,
-2.172473907470703,
0.02932099997997284
],
[
1.4158649444580078,
-2.1986000537872314,
9.336888313293457
],
[
2.74691104888916,
0.052473001182079315,
0.11128400266170502
],
[
2.5964150428771973,
0.014875000342726707,
9.30673885345459
],
[
1.622135043144226,
0.9272930026054382,
2.4662599563598633
],
[
1.5576809644699097,
0.8994590044021606,
11.56403636932373
],
[
2.948883056640625,
3.101612091064453,
2.268596887588501
],
[
2.922152042388916,
3.089308977127075,
11.615731239318848
],
[
2.8416459560394287,
-1.410267949104309,
2.300657033920288
],
[
2.904141902923584,
-1.4003340005874634,
11.773469924926758
],
[
4.102327823638916,
0.8314189910888672,
2.39906907081604
],
[
4.015810012817383,
0.8161770105361938,
11.628301620483398
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5096046153320780976990034500417087708617991435984477460459741387687276139900126016759892884738312917035742022043979571231457006907178128473861426005511718 | 1 | VASP | DFT-PBE | null | [
[
-1.1956892013549805,
0.28976815938949585,
0.5233302116394043
],
[
-0.8831077814102173,
-0.20609597861766815,
0.14369027316570282
],
[
0.10409855097532272,
0.9021256566047668,
-0.37015581130981445
],
[
-0.5243210196495056,
1.0500247478485107,
0.31102505326271057
],
[
0.3603402078151703,
-0.4243902564048767,
0.22936157882213593
],
[
0.315298855304718,
-0.3578735589981079,
0.3669883906841278
],
[
1.3378101587295532,
-0.5592759251594543,
-0.5266174077987671
],
[
1.1952898502349854,
-0.27316609025001526,
1.4052461385726929
],
[
-2.0422096252441406,
0.030923109501600266,
0.2523236870765686
],
[
-1.1207401752471924,
0.4064876139163971,
0.21165229380130768
],
[
-0.30978548526763916,
0.4938889741897583,
-0.15640656650066376
],
[
-0.5090205073356628,
0.5915980935096741,
0.173443004488945
],
[
-0.3255503177642822,
-1.2869162559509277,
-0.2236478179693222
],
[
0.25291138887405396,
-0.6194892525672913,
0.16925546526908875
],
[
1.5532801151275635,
0.529819130897522,
0.08270999789237976
],
[
1.2886770963668823,
-0.2666892111301422,
0.09824115037918091
],
[
-1.6684097051620483,
-0.22537995874881744,
-0.28358370065689087
],
[
-1.4164875745773315,
-0.05513744056224823,
-0.15831123292446136
],
[
0.0582609586417675,
0.3206009864807129,
-0.2811434268951416
],
[
0.0679640993475914,
1.1981704235076904,
-0.2999221384525299
],
[
-0.25680971145629883,
-0.5979241728782654,
-0.7309008836746216
],
[
0.22810080647468567,
-0.6404278874397278,
0.022359520196914673
],
[
1.8973218202590942,
0.5967621803283691,
-0.6092748641967773
],
[
2.032087564468384,
-0.0781441330909729,
0.12832069396972656
],
[
-0.9108139276504517,
-0.2905457615852356,
-0.5429768562316895
],
[
-1.1343412399291992,
-0.5381140112876892,
0.5383462309837341
],
[
-1.0499789714813232,
0.564659595489502,
-0.029729239642620087
],
[
-0.5253124237060547,
0.6116394996643066,
0.3884611427783966
],
[
0.8020376563072205,
-0.1644352227449417,
0.5453302264213562
],
[
-0.437028706073761,
-0.8149522542953491,
-0.8622921109199524
],
[
1.0523096323013306,
-0.3540658950805664,
-0.3240465819835663
],
[
1.7638269662857056,
0.16656360030174255,
-0.19116154313087463
]
]
| null | [
[
80.08918762207031,
-0.15251600742340088,
-0.11345800012350082
],
[
-0.15251600742340088,
79.20697021484375,
0.7665860056877136
],
[
-0.11345800012350082,
0.7665860056877136,
34.68558883666992
]
]
| true | null | null | -108.995705 | null | 1.220313 | 2.080185 | {"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 | 2024-08-16T15:36:52 | 273185481111499674956488409807050955673206610730365963293359334653012027891697934358789729772424035034756107915944813173893569752496356751932090258800195 | PO_2731854811114996749564884 | {"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 | 6757725340050233893045601254708170157125192970845943264979044900443872643945708108793117611371748797937883247598066958476901242587117996413186798913168136 | CO_6757725340050233893045601 | 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
]
]
| [
[
0.25275200605392456,
1.9832240343093872,
3.247109889984131
],
[
0.06811399757862091,
1.9780139923095703,
15.508870124816895
],
[
0.2909500002861023,
5.821653842926025,
3.214571952819824
],
[
0.13154299557209015,
5.784328937530518,
15.466949462890625
],
[
3.9057888984680176,
1.9735029935836792,
3.1431939601898193
],
[
3.936845064163208,
1.9785059690475464,
15.466156959533691
],
[
3.900501012802124,
5.879679203033447,
3.1106879711151123
],
[
3.9341518878936768,
5.848884105682373,
15.424160957336426
],
[
1.9825680255889893,
0.24995599687099457,
3.2486679553985596
],
[
1.9758479595184326,
0.06272599846124649,
15.508977890014648
],
[
1.9752639532089233,
3.9070780277252197,
3.1451029777526855
],
[
1.9768120050430298,
3.937304973602295,
15.466483116149902
],
[
5.81962776184082,
0.29055100679397583,
3.2122209072113037
],
[
5.786012172698975,
0.13018299639225006,
15.466925621032715
],
[
5.880241870880127,
3.9011828899383545,
3.1103789806365967
],
[
5.851215839385986,
3.93730092048645,
15.424071311950684
],
[
2.0189130306243896,
2.018965005874634,
2.7469730377197266
],
[
1.972311019897461,
1.9720770120620728,
13.643525123596191
],
[
2.0204319953918457,
5.6535210609436035,
2.4944980144500732
],
[
1.9739110469818115,
5.885080814361572,
13.605250358581543
],
[
5.653151035308838,
2.0224881172180176,
2.509735107421875
],
[
5.8876190185546875,
1.9744919538497925,
13.602707862854004
],
[
5.6670098304748535,
5.6665802001953125,
2.4468040466308594
],
[
5.890143871307373,
5.890865802764893,
13.57557487487793
],
[
0.015699999406933784,
0.01971600018441677,
4.984158992767334
],
[
0.025205999612808228,
0.02621000073850155,
17.361364364624023
],
[
0.023593999445438385,
3.9461541175842285,
4.956647872924805
],
[
0.02879899926483631,
3.939244031906128,
17.334957122802734
],
[
3.9468441009521484,
0.023471999913454056,
4.956010818481445
],
[
3.9393470287323,
0.027250999584794044,
17.337116241455078
],
[
3.9464659690856934,
3.946331024169922,
4.916190147399902
],
[
3.939624071121216,
3.9402949810028076,
17.297840118408203
],
[
1.976091980934143,
0.058357998728752136,
9.24507999420166
],
[
1.9836989641189575,
0.2515609860420227,
21.51616859436035
],
[
1.9744789600372314,
3.9415080547332764,
9.286104202270508
],
[
1.97734797000885,
3.905282974243164,
21.621112823486328
],
[
5.785217761993408,
0.12661099433898926,
9.284854888916016
],
[
5.821911811828613,
0.29183200001716614,
21.555194854736328
],
[
5.856476783752441,
3.9381699562072754,
9.323948860168457
],
[
5.876962184906006,
3.899791955947876,
21.654094696044922
],
[
0.05630800127983093,
1.97576105594635,
9.2445650100708
],
[
0.25350600481033325,
1.9818869829177856,
21.516754150390625
],
[
0.12607300281524658,
5.785358905792236,
9.285161018371582
],
[
0.2926369905471802,
5.819250106811523,
21.5533447265625
],
[
3.9413750171661377,
1.9743260145187378,
9.284520149230957
],
[
3.904254913330078,
1.9774830341339111,
21.62317657470703
],
[
3.9383819103240967,
5.855712890625,
9.324345588684082
],
[
3.898453950881958,
5.880183219909668,
21.655414581298828
],
[
0.02178799919784069,
0.02239999920129776,
7.40868616104126
],
[
0.01933000050485134,
0.017470000311732292,
19.774890899658203
],
[
0.02351599931716919,
3.9415910243988037,
7.429078102111816
],
[
0.024359000846743584,
3.946100950241089,
19.802886962890625
],
[
3.942023992538452,
0.02264999970793724,
7.4296040534973145
],
[
3.942697048187256,
0.024011999368667603,
19.803476333618164
],
[
3.9435930252075195,
3.944767951965332,
7.465144157409668
],
[
3.9450690746307373,
3.9442861080169678,
19.84284019470215
],
[
1.97250497341156,
1.9729410409927368,
11.118435859680176
],
[
2.019202947616577,
2.0196919441223145,
22.004859924316406
],
[
1.9729249477386475,
5.890501976013184,
11.14980411529541
],
[
2.022217035293579,
5.653188228607178,
22.26097297668457
],
[
5.891251087188721,
1.9709049463272095,
11.151832580566406
],
[
5.653817176818848,
2.0241260528564453,
22.251989364624023
],
[
5.89191198348999,
5.8926310539245605,
11.169768333435059
],
[
5.666399955749512,
5.665926933288574,
22.308956146240234
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4329296133577725703501871124761066490349088793623222117520270837410246774742181654646712350777379969616917609714465315041217082161039415579290257640331236 | 1 | VASP | DFT-PBE | null | [
[
-2.5070853233337402,
0.6492416858673096,
6.75477933883667
],
[
2.7493374347686768,
0.36936792731285095,
1.658618688583374
],
[
-1.8559645414352417,
-1.700072169303894,
5.1159234046936035
],
[
3.272056818008423,
-3.3276515007019043,
-0.03214684873819351
],
[
-2.192789077758789,
0.05217621847987175,
5.5494914054870605
],
[
-0.30450791120529175,
0.3155241906642914,
-0.006492020096629858
],
[
-2.7127459049224854,
-0.6845771670341492,
3.669355630874634
],
[
-0.3102988302707672,
-2.7563204765319824,
-1.6985889673233032
],
[
0.675839364528656,
-2.4879608154296875,
6.765071868896484
],
[
0.40250593423843384,
2.8173930644989014,
1.682897686958313
],
[
0.07970816642045975,
-2.0347752571105957,
5.588532447814941
],
[
0.3345179855823517,
-0.31492215394973755,
-0.006559450179338455
],
[
-1.663925051689148,
-1.9916760921478271,
5.074312210083008
],
[
-3.350011110305786,
3.302947759628296,
-0.03477916121482849
],
[
-0.6459885835647583,
-2.581899881362915,
3.678589105606079
],
[
-2.7900230884552,
-0.3647516965866089,
-1.7119218111038208
],
[
3.611560821533203,
3.5457465648651123,
-11.477614402770996
],
[
-0.056860700249671936,
-0.062439531087875366,
-0.02146312966942787
],
[
3.507418394088745,
0.7009044289588928,
-15.392413139343262
],
[
0.05330143868923187,
-0.9543066620826721,
-1.038582444190979
],
[
0.7430126667022705,
3.5716753005981445,
-15.301042556762695
],
[
-0.9416925311088562,
0.05135808140039444,
-0.9573958516120911
],
[
0.4687005579471588,
0.47087177634239197,
-14.75708293914795
],
[
-0.8312846422195435,
-0.8335514664649963,
-1.323636531829834
],
[
0.87203049659729,
0.883435070514679,
4.612394332885742
],
[
0.8331763744354248,
0.8304609060287476,
1.373166561126709
],
[
1.0747910737991333,
0.2794358730316162,
3.0621278285980225
],
[
0.933163583278656,
-0.07765977084636688,
1.0567423105239868
],
[
0.2864885926246643,
1.0798633098602295,
3.078655958175659
],
[
-0.07239367812871933,
0.928213894367218,
1.014046549797058
],
[
0.2846834659576416,
0.2758907079696655,
1.0676716566085815
],
[
0.051771149039268494,
0.04837479069828987,
0.07070276141166687
],
[
0.3672359585762024,
2.869016170501709,
-1.6784034967422485
],
[
0.6494593024253845,
-2.626485586166382,
-6.7069172859191895
],
[
0.35226044058799744,
-0.34816744923591614,
0.04802047833800316
],
[
0.06646259874105453,
-1.9486217498779297,
-5.5290632247924805
],
[
-3.4258968830108643,
3.4263103008270264,
0.11722301691770554
],
[
-1.6293174028396606,
-2.016887903213501,
-5.134243011474609
],
[
-2.9410533905029297,
-0.38264554738998413,
1.8897417783737183
],
[
-0.592647135257721,
-2.56866192817688,
-3.761289358139038
],
[
2.884531259536743,
0.376386433839798,
-1.6727794408798218
],
[
-2.6487748622894287,
0.6577295064926147,
-6.726325035095215
],
[
3.4446122646331787,
-3.4140210151672363,
0.11157550662755966
],
[
-1.972702980041504,
-1.6346361637115479,
-5.160465240478516
],
[
-0.3438204824924469,
0.35809484124183655,
0.05567777901887894
],
[
-2.0026938915252686,
0.04175432026386261,
-5.482337474822998
],
[
-0.3856126070022583,
-2.9323337078094482,
1.886796474456787
],
[
-2.5854384899139404,
-0.611569344997406,
-3.722437620162964
],
[
0.9055164456367493,
0.8989481329917908,
-1.7152334451675415
],
[
0.8322864770889282,
0.8399964570999146,
-4.3809380531311035
],
[
1.0236772298812866,
-0.0883484035730362,
-1.2827231884002686
],
[
1.0439558029174805,
0.28603029251098633,
-2.9399733543395996
],
[
-0.09122169762849808,
1.0228933095932007,
-1.2956804037094116
],
[
0.3066239356994629,
1.05695641040802,
-2.9412198066711426
],
[
0.03874699026346207,
0.036663759499788284,
-0.14896218478679657
],
[
0.2835545539855957,
0.28847381472587585,
-1.0205307006835938
],
[
-0.06349871307611465,
-0.06327971071004868,
-0.05919703096151352
],
[
3.6063506603240967,
3.560866117477417,
11.314847946166992
],
[
0.05204802006483078,
-0.9753589034080505,
1.0578941106796265
],
[
3.5165910720825195,
0.7049009203910828,
15.350541114807129
],
[
-0.9755775332450867,
0.05568232014775276,
1.0093073844909668
],
[
0.7023375034332275,
3.522618293762207,
15.274103164672852
],
[
-0.8654066324234009,
-0.8663803935050964,
1.4604474306106567
],
[
0.4490111768245697,
0.4738316833972931,
14.669198036193848
]
]
| null | [
[
387.1853942871094,
-5.099419116973877,
-0.41068699955940247
],
[
-5.099419116973877,
386.9271240234375,
-0.3803189992904663
],
[
-0.41068699955940247,
-0.3803189992904663,
186.21609497070312
]
]
| true | null | null | -115.510002 | null | 4.73581 | 15.80252 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:27:34 | 12178431481315013648597762405999555378103949306850923564946848617962404620482997010351519224057879648526490324218415577130015911439691619018259627479221757 | PO_1217843148131501364859776 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter0_T960_8_mp-1239196_elastic_8"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 11537585703584825033747764645578048459726876705618230856019448406396014812221348217426602671530082847372333623927708655284412581652052997182485968795969059 | CO_1153758570358482503374776 | 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
]
]
| [
[
0.2877559959888458,
0.3542979955673218,
3.0747079849243164
],
[
6.358971118927002,
3.22432804107666,
0.06438799947500229
],
[
0.29846200346946716,
3.1154489517211914,
3.4361190795898438
],
[
3.3972229957580566,
6.264649868011475,
0.22408099472522736
],
[
3.1623051166534424,
6.390050888061523,
3.188420057296753
],
[
3.5733089447021484,
3.514859914779663,
6.202968120574951
],
[
3.1755878925323486,
3.3764989376068115,
3.583329916000366
],
[
2.0287110805511475,
1.982517957687378,
1.400987982749939
],
[
1.7030539512634277,
1.5882539749145508,
5.16050386428833
],
[
1.5721969604492188,
4.711167812347412,
1.556151032447815
],
[
1.3104150295257568,
5.103401184082031,
5.136814117431641
],
[
4.751565933227539,
1.7725720405578613,
1.899304986000061
],
[
4.752461910247803,
1.4815239906311035,
4.865780830383301
],
[
5.1145758628845215,
4.795158863067627,
1.88776695728302
],
[
5.193860054016113,
5.167445182800293,
4.804430961608887
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7787672047042847444514807342743331792364709153795944282331585865149159471113759177687333789353591125708859993429963083879149207391261461564523567872136327 | 1 | VASP | DFT-PBE | null | [
[
0.24507592618465424,
-0.22629299759864807,
-0.0651663988828659
],
[
-0.2881551682949066,
-0.482059508562088,
-0.24238978326320648
],
[
-0.17150913178920746,
-0.0610160194337368,
-0.015853850170969963
],
[
0.03816965967416763,
0.2167239785194397,
-0.001733310054987669
],
[
-0.3958103060722351,
-0.24504774808883667,
-0.019534550607204437
],
[
-0.04205961897969246,
0.14926308393478394,
0.5546241998672485
],
[
-0.07722941786050797,
0.4284364879131317,
-0.3611260652542114
],
[
-0.2676347494125366,
-0.29276737570762634,
0.2876453697681427
],
[
0.15942451357841492,
-0.4109993278980255,
0.09714385867118835
],
[
0.024633079767227173,
0.35960596799850464,
0.15560422837734222
],
[
0.9151870608329773,
0.2687636613845825,
-0.03420034050941467
],
[
0.05330809950828552,
0.22231915593147278,
-0.313007652759552
],
[
0.3579184114933014,
-0.13274087011814117,
0.02502286061644554
],
[
-0.05758382007479668,
0.1464514434337616,
0.20603764057159424
],
[
-0.4937232434749603,
0.059302251785993576,
-0.2731398344039917
]
]
| null | [
[
0.39594098925590515,
0.23339399695396423,
0.6573619842529297
],
[
0.23339399695396423,
-0.34887000918388367,
-0.1223130002617836
],
[
0.6573619842529297,
-0.1223130002617836,
-0.5179479718208313
]
]
| true | null | null | -54.393497 | null | 0.45647 | 0.954448 | {"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 | 2024-08-16T15:32:16 | 8104404676151691125632016655970080166550219290733474764262743000042204669502098924623222151041482949602450989033718908034126748059325170331887450172844347 | PO_8104404676151691125632016 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T240_2_mp-998860_vacancies_6"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 980322302072626706835403861759326227164200605070931801045253459618815251721382345255541720542886652922164451506848923550683554573261392059913375591639860 | CO_9803223020726267068354038 | 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
]
]
| [
[
0.287075012922287,
0.07478400319814682,
4.657046794891357
],
[
0.24020299315452576,
0.03476100042462349,
13.995098114013672
],
[
1.4735640287399292,
2.5935769081115723,
4.746172904968262
],
[
1.4808330535888672,
2.529664993286133,
14.00133228302002
],
[
1.5055220127105713,
-2.421492099761963,
4.676931858062744
],
[
1.4990140199661255,
-2.380858898162842,
13.974044799804688
],
[
2.782618999481201,
0.10324099659919739,
4.684994220733643
],
[
2.74200701713562,
0.04231400042772293,
13.982901573181152
],
[
1.639251947402954,
-0.8286579847335815,
7.014279842376709
],
[
1.6030629873275757,
-0.9077290296554565,
16.31442642211914
],
[
2.8806240558624268,
1.62528395652771,
7.060659885406494
],
[
2.8835840225219727,
1.6829099655151367,
16.31864356994629
],
[
2.8912339210510254,
-3.279561996459961,
6.98330020904541
],
[
2.904676914215088,
-3.291053056716919,
16.296981811523438
],
[
4.182211875915527,
-0.807200014591217,
7.005176067352295
],
[
4.083330154418945,
-0.735164999961853,
16.329315185546875
],
[
0.23351900279521942,
0.020385999232530594,
18.541229248046875
],
[
0.2219180017709732,
0.0047160000540316105,
9.365462303161621
],
[
1.4025770425796509,
2.458446979522705,
0.037925999611616135
],
[
1.5367439985275269,
2.4786789417266846,
9.360816955566406
],
[
1.413388967514038,
-2.4424209594726562,
0.06239600107073784
],
[
1.5266050100326538,
-2.3716089725494385,
9.353126525878906
],
[
2.7525479793548584,
-0.016536999493837357,
0.05795399844646454
],
[
2.7649879455566406,
0.08397500216960907,
9.310322761535645
],
[
1.5486379861831665,
0.923704981803894,
2.3064770698547363
],
[
1.6469919681549072,
0.9291449785232544,
11.599161148071289
],
[
2.8849680423736572,
3.3439741134643555,
2.3768320083618164
],
[
2.9001870155334473,
3.3859660625457764,
11.679734230041504
],
[
2.871748924255371,
-1.5666110515594482,
2.3934988975524902
],
[
2.881103038787842,
-1.5541900396347046,
11.670367240905762
],
[
4.097091197967529,
0.8755099773406982,
2.3853979110717773
],
[
4.1827168464660645,
0.920861005783081,
11.664498329162598
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2266787393585991884549430743602801620516641015598186206408246900585684378180478474804507359892452821893367814293506708506725105155159115429030365339813509 | 1 | VASP | DFT-PBE | null | [
[
-0.7621092796325684,
-0.04919971898198128,
0.08831512928009033
],
[
-0.7430903315544128,
0.1809462457895279,
-0.017938539385795593
],
[
0.46044212579727173,
-0.06250890344381332,
-0.23610705137252808
],
[
0.287144273519516,
0.009597900323569775,
-0.054538749158382416
],
[
-0.10137157142162323,
-0.06333077698945999,
0.10668043792247772
],
[
-0.016757400706410408,
-0.45087870955467224,
0.019143130630254745
],
[
0.7369373440742493,
-0.0009528700029477477,
0.041023168712854385
],
[
0.9203172922134399,
0.24352137744426727,
-0.012184089981019497
],
[
-0.6943930387496948,
-0.031100479885935783,
-0.08195874094963074
],
[
-0.879268229007721,
0.33773696422576904,
-0.038970399647951126
],
[
0.061497751623392105,
0.30547088384628296,
-0.21075356006622314
],
[
-0.22972728312015533,
-0.02614513970911503,
-0.045979179441928864
],
[
-0.1848934292793274,
-0.16435663402080536,
0.2809888422489166
],
[
-0.2689143419265747,
-0.17273205518722534,
-0.06101362034678459
],
[
0.4119008779525757,
0.03316390886902809,
0.10218756645917892
],
[
0.8880012035369873,
-0.27406758069992065,
-0.20631761848926544
],
[
-0.7546314597129822,
-0.02155452035367489,
0.3960217535495758
],
[
-0.4550435245037079,
0.20344014465808868,
-0.15339182317256927
],
[
0.39578166604042053,
0.3001575469970703,
-0.038315631449222565
],
[
-0.19388921558856964,
0.35117003321647644,
-0.18699954450130463
],
[
0.18900719285011292,
-0.24589571356773376,
0.03615567088127136
],
[
0.23735898733139038,
-0.34581783413887024,
-0.08024302124977112
],
[
0.6903618574142456,
0.12216799706220627,
0.003720480017364025
],
[
0.8459298014640808,
-0.23625583946704865,
0.08535955846309662
],
[
-0.44861388206481934,
-0.0836867168545723,
0.24205021560192108
],
[
-0.7178273797035217,
-0.018887130543589592,
0.4157467186450958
],
[
-0.35582035779953003,
0.2611846625804901,
-0.08931457251310349
],
[
-0.2859819531440735,
0.13039949536323547,
-0.01930111087858677
],
[
-0.09700199216604233,
-0.10220298916101456,
-0.0628897175192833
],
[
0.13237586617469788,
-0.03440729156136513,
-0.08752068132162094
],
[
0.5670336484909058,
-0.010104510001838207,
-0.2019849270582199
],
[
0.3652956187725067,
-0.08483093976974487,
0.06826607882976532
]
]
| null | [
[
56.499778747558594,
-0.06267400085926056,
0.2680000066757202
],
[
-0.06267400085926056,
20.92681884765625,
0.26914799213409424
],
[
0.2680000066757202,
0.26914799213409424,
25.46965980529785
]
]
| true | null | null | -116.29689 | null | 0.5322 | 0.952069 | {"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 | 2024-08-16T14:18:52 | 9275876848315361640745982704346658512563255670854235038778908556170407083107633177113760628874744962144164556784161590068784795179547057216734855596503820 | PO_9275876848315361640745982 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T240_1_mp-1183144_elastic_11"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 6358977936962649589597874362878615365208568293977637577835526121458078808203823865056101738549507136589251655789506158237259022878506138174717689331455949 | CO_6358977936962649589597874 | 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
]
]
| [
[
10.405499458312988,
5.004178047180176,
2.1148080825805664
],
[
1.1521309614181519,
2.4417591094970703,
7.059912204742432
],
[
8.62962818145752,
1.1209969520568848,
4.050561904907227
],
[
2.594011068344116,
6.210089206695557,
4.9252729415893555
],
[
8.268218040466309,
7.1981000900268555,
0.9905310273170471
],
[
5.9476799964904785,
4.430544853210449,
7.31791877746582
],
[
3.164931058883667,
1.4802600145339966,
2.253683090209961
],
[
6.017208099365234,
1.1931320428848267,
5.386356830596924
],
[
3.4942169189453125,
3.973968029022217,
3.4047369956970215
],
[
6.0708699226379395,
5.677112102508545,
1.931570053100586
],
[
7.971947193145752,
3.5785489082336426,
0.9795939922332764
],
[
3.580327033996582,
1.4211219549179077,
7.2354278564453125
],
[
3.319761037826538,
3.932229995727539,
0.5595510005950928
],
[
8.106058120727539,
6.2444281578063965,
3.7331349849700928
],
[
3.4702749252319336,
3.825439929962158,
5.8256402015686035
],
[
5.617228031158447,
0.08080700039863586,
0.6938589811325073
],
[
0.7400439977645874,
2.4388270378112793,
3.3150970935821533
],
[
1.9674659967422485,
0.6943950057029724,
5.131968975067139
],
[
1.161991000175476,
8.071260452270508,
0.39043501019477844
],
[
9.881048202514648,
7.9285569190979,
6.319803237915039
],
[
10.397004127502441,
4.22048807144165,
5.415307998657227
],
[
5.681631088256836,
7.771265029907227,
3.1482489109039307
],
[
8.324031829833984,
2.3964829444885254,
6.458749771118164
],
[
8.583621978759766,
5.450575828552246,
6.5810651779174805
],
[
3.336111068725586,
6.773423194885254,
7.644257068634033
],
[
0.9819039702415466,
5.437191009521484,
7.674976825714111
],
[
9.78588581085205,
1.3925830125808716,
1.1032819747924805
],
[
5.633545875549316,
6.369876861572266,
5.547882080078125
],
[
5.529847145080566,
2.5260679721832275,
2.2624309062957764
],
[
0.37082600593566895,
7.378519058227539,
2.951965093612671
],
[
3.463563919067383,
6.59413480758667,
2.220442056655884
],
[
6.794320106506348,
4.067258834838867,
4.617289066314697
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8678831176673074590558941092184015401501045595279022618414539326393688055901110308536427933436245870048143995534782994649812932299287212231170312721421201 | 1 | VASP | DFT-PBE | null | [
[
-0.40414756536483765,
-0.9019334316253662,
-0.03809066861867905
],
[
-0.6107389330863953,
0.26046350598335266,
0.28428909182548523
],
[
0.10841763764619827,
-0.2289074957370758,
-0.3902749717235565
],
[
-0.191620871424675,
0.066303551197052,
-0.15597374737262726
],
[
0.12873993813991547,
-0.23929773271083832,
-0.20053496956825256
],
[
-0.09827364236116409,
-0.3544958829879761,
0.43359774351119995
],
[
-0.6057261228561401,
-0.6014415621757507,
-0.1636984944343567
],
[
-0.17988577485084534,
0.32011374831199646,
0.2157377153635025
],
[
0.00474350992590189,
0.3802579641342163,
-1.387866735458374
],
[
0.182213693857193,
-1.6906522512435913,
-0.5910977125167847
],
[
0.06253857910633087,
0.1060483381152153,
0.1752799153327942
],
[
0.6884675621986389,
-0.15503059327602386,
0.29040175676345825
],
[
0.005700389854609966,
0.17028628289699554,
0.09891869127750397
],
[
0.561646044254303,
0.33409711718559265,
0.06021784991025925
],
[
0.25943663716316223,
-0.22875842452049255,
1.414090871810913
],
[
-0.2062644362449646,
0.36738502979278564,
-1.4271482229232788
],
[
-0.155938521027565,
0.2123131901025772,
0.07572104781866074
],
[
-0.17656897008419037,
0.029331499710679054,
-0.3121664822101593
],
[
1.0823757648468018,
-0.3082534372806549,
-0.21422971785068512
],
[
-0.12247685343027115,
0.0675763264298439,
-0.07422769069671631
],
[
0.7324299216270447,
-0.5291977524757385,
-0.9649469256401062
],
[
0.20826230943202972,
1.358351707458496,
1.8175898790359497
],
[
0.1044822633266449,
0.1770583838224411,
0.3228325843811035
],
[
-0.8436826467514038,
0.5646893978118896,
0.6315052509307861
],
[
0.7093054056167603,
-0.3579757809638977,
-0.6203237175941467
],
[
-0.20106974244117737,
-0.38912102580070496,
-0.24556319415569305
],
[
-1.0753859281539917,
1.006914734840393,
0.3034649193286896
],
[
-0.2854152321815491,
0.4502110481262207,
0.03680295869708061
],
[
1.0626752376556396,
0.19335825741291046,
0.06770426034927368
],
[
0.007158809807151556,
0.7640348672866821,
0.6387636065483093
],
[
-0.556833803653717,
-0.19897997379302979,
0.23564088344573975
],
[
-0.1945718228816986,
-0.6447559595108032,
-0.31635773181915283
]
]
| null | [
[
-23.61844253540039,
-3.709649085998535,
-0.11057800054550171
],
[
-3.709649085998535,
-17.266006469726562,
2.196604013442993
],
[
-0.11057800054550171,
2.196604013442993,
-16.559293746948242
]
]
| true | null | null | -109.379883 | null | 0.836616 | 2.278624 | {"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 | 2024-08-16T14:44:06 | 12743172613386725411711495655314532742006578773546482911504318810997842457987652217635574152870070476554919846747648092938743251222075512574105163523332861 | PO_1274317261338672541171149 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter1_0_mp-134_elastic_B222_dist03_0_4"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 13195300359330681500914573717059232772629920081600549006782044288053811987575967082972739983010970877537706529056745689902497689065228045880176903517575812 | CO_1319530035933068150091457 | 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
],
[
5.0761542320251465,
0,
16.920513153076172
]
]
| [
[
5.375131130218506,
0.043779000639915466,
4.718626022338867
],
[
5.407454013824463,
0.02251400053501129,
13.871578216552734
],
[
4.080417156219482,
-2.0842740535736084,
4.718595027923584
],
[
6.689527988433838,
2.3702540397644043,
13.845902442932129
],
[
4.094180107116699,
2.177834987640381,
4.717205047607422
],
[
6.676394939422607,
-2.3376920223236084,
13.90235710144043
],
[
2.783302068710327,
0.039772000163793564,
4.712676048278809
],
[
7.986166954040527,
0.02860100008547306,
13.885354995727539
],
[
6.8092041015625,
-0.7971739768981934,
7.049102783203125
],
[
6.655608177185059,
-0.7842249870300293,
15.837432861328125
],
[
5.47259521484375,
-2.9220540523529053,
6.996527194976807
],
[
7.935542106628418,
1.6717089414596558,
15.76993179321289
],
[
5.505610942840576,
1.3472809791564941,
7.023722171783447
],
[
5.521111965179443,
1.363813042640686,
15.74953556060791
],
[
4.212716102600098,
-0.7822809815406799,
7.026742935180664
],
[
9.35368824005127,
-0.6935009956359863,
15.691656112670898
],
[
5.381669998168945,
0.005638999864459038,
0.6757990121841431
],
[
5.368903160095215,
0.027807999402284622,
9.332733154296875
],
[
4.072965145111084,
-2.092747926712036,
0.5915529727935791
],
[
4.061398029327393,
-2.0848660469055176,
9.309821128845215
],
[
1.665653944015503,
-2.3436169624328613,
0.5969359874725342
],
[
4.086437225341797,
2.1826469898223877,
9.380010604858398
],
[
2.920790910720825,
0.1001650020480156,
0.5266839861869812
],
[
5.390206813812256,
-4.424530029296875,
9.305049896240234
],
[
1.5817309617996216,
0.8672419786453247,
2.482914924621582
],
[
6.8250532150268555,
0.8699120283126831,
11.640803337097168
],
[
2.9462640285491943,
3.167332887649536,
2.490226984024048
],
[
5.497265815734863,
-1.2703360319137573,
11.627392768859863
],
[
2.8834850788116455,
-1.4792269468307495,
2.4816958904266357
],
[
5.488556861877441,
3.020612955093384,
11.658445358276367
],
[
4.193426132202148,
0.8356750011444092,
2.541714906692505
],
[
4.251805782318115,
0.8841789960861206,
11.700226783752441
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 13023385896318670663557939155738401325523582861012040506170865765762455084306632486458962679546480802445637586231332479270688822043266936527671852569407733 | 1 | VASP | DFT-PBE | null | [
[
1.066310167312622,
-0.09909035265445709,
0.463210791349411
],
[
0.9989078044891357,
-0.21788862347602844,
-3.4839959144592285
],
[
0.24179178476333618,
-1.4159715175628662,
0.29470208287239075
],
[
-0.1329433023929596,
-1.055762767791748,
-3.0003292560577393
],
[
0.028939349576830864,
1.4089709520339966,
0.5461968183517456
],
[
0.6213307976722717,
1.3239209651947021,
-2.406268835067749
],
[
-0.7083446383476257,
0.06068798899650574,
0.45355579257011414
],
[
-0.840006947517395,
0.04430022090673447,
-2.261263370513916
],
[
0.49680715799331665,
-0.02513640932738781,
-0.09615256637334824
],
[
1.048366665840149,
-0.058036111295223236,
-2.609100818634033
],
[
0.09403956681489944,
-1.1672887802124023,
0.1591254472732544
],
[
0.3542649745941162,
-1.3635092973709106,
-1.6598318815231323
],
[
-0.16867226362228394,
1.4652096033096313,
0.01816835068166256
],
[
-0.9067399501800537,
1.7380183935165405,
-1.4444692134857178
],
[
-0.9307726621627808,
0.3003462553024292,
-0.096140056848526
],
[
-1.507895588874817,
0.3919997215270996,
-0.6133643388748169
],
[
1.677750825881958,
0.09015755355358124,
0.4319075047969818
],
[
0.9927578568458557,
0.1986984759569168,
0.06751000136137009
],
[
1.526440143585205,
-0.9792949557304382,
1.7095662355422974
],
[
0.18787990510463715,
-1.3742161989212036,
0.16139541566371918
],
[
-0.8582691550254822,
1.232926368713379,
1.5740655660629272
],
[
0.06244032829999924,
1.3474191427230835,
-0.17429858446121216
],
[
-1.0900816917419434,
0.005113860126584768,
2.7594821453094482
],
[
-0.7258583307266235,
-0.21191710233688354,
0.1646387130022049
],
[
0.7208775281906128,
-0.10221119970083237,
2.3186450004577637
],
[
0.5283696055412292,
0.017547689378261566,
-0.4840085506439209
],
[
-0.2721426486968994,
-1.78138267993927,
3.0115368366241455
],
[
0.035804059356451035,
-1.471190094947815,
-0.2553595006465912
],
[
-0.2687910795211792,
1.3014914989471436,
3.041558265686035
],
[
-0.08630674332380295,
1.22090482711792,
-0.5537615418434143
],
[
-0.9943491816520691,
-0.4018300175666809,
2.675297737121582
],
[
-1.1919203996658325,
-0.4229929745197296,
-0.7122713923454285
]
]
| null | [
[
113.33964538574219,
1.2182159423828125,
1.6899960041046143
],
[
1.2182159423828125,
120.28772735595703,
-0.5680779814720154
],
[
1.6899960041046143,
-0.5680779814720154,
131.22592163085938
]
]
| true | null | null | -98.066071 | null | 1.916796 | 3.630912 | {"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 | 2024-08-16T15:24:38 | 8328687771481454658008219835058568521614087059321344447108035414884854243740338078538536149651525205528074711665497604751577458034781606606993570731414022 | PO_8328687771481454658008219 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T240_1_mp-1183144_elastic_11"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 12793016318190671979845191780044409917390395452174567862763469518874230225338824109953013381794813555327122502840196551285738466147257338259322114460630191 | CO_1279301631819067197984519 | 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
]
]
| [
[
0.041377998888492584,
0.031070999801158905,
4.699309825897217
],
[
0.08459900319576263,
0.0674389973282814,
13.998750686645508
],
[
4.0581841468811035,
-1.9621529579162598,
4.660379886627197
],
[
1.4881939888000488,
2.5054709911346436,
14.025182723999023
],
[
1.4797379970550537,
-2.4690029621124268,
4.698459148406982
],
[
1.5215380191802979,
-2.421588897705078,
13.965620994567871
],
[
2.910284996032715,
0.018719999119639397,
4.67844820022583
],
[
2.8876149654388428,
0.00508800009265542,
13.974329948425293
],
[
1.5176249742507935,
-0.7626829743385315,
6.98170804977417
],
[
1.5085409879684448,
-0.7727540135383606,
16.316144943237305
],
[
2.857891082763672,
1.7411409616470337,
7.037247180938721
],
[
2.877713918685913,
1.6937379837036133,
16.305633544921875
],
[
2.8627400398254395,
-3.236222982406616,
7.028585910797119
],
[
2.956294059753418,
-3.2963340282440186,
16.337060928344727
],
[
4.29019021987915,
-0.8148869872093201,
7.065765857696533
],
[
4.296910762786865,
-0.8005499839782715,
16.275447845458984
],
[
0.05123800039291382,
0.044426001608371735,
0.007536000106483698
],
[
2.6357290744781494,
-4.434567928314209,
9.328362464904785
],
[
1.4926819801330566,
2.5390470027923584,
0.0509210005402565
],
[
1.4693429470062256,
2.5065550804138184,
9.350896835327148
],
[
1.4458260536193848,
-2.420883893966675,
0.04125100001692772
],
[
1.4760719537734985,
-2.4585750102996826,
9.361451148986816
],
[
2.950303077697754,
0.027303000912070274,
0.05851899832487106
],
[
2.876147985458374,
0.04054500162601471,
9.338068962097168
],
[
1.5068049430847168,
0.8834599852561951,
2.374859094619751
],
[
1.4807000160217285,
0.8730180263519287,
11.64360237121582
],
[
2.8889999389648438,
3.3379878997802734,
2.3774800300598145
],
[
2.948298931121826,
3.386883020401001,
11.672204971313477
],
[
2.9533140659332275,
-1.5919749736785889,
2.3344619274139404
],
[
2.857913017272949,
-1.5918060541152954,
11.678858757019043
],
[
4.321382999420166,
0.85310298204422,
2.3746418952941895
],
[
4.373258113861084,
0.8334169983863831,
11.635074615478516
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12442073219288030924210193437432546635835909970432323054110948988289165525745248145074882789332616227819717628154174661268108729908277616931019529839798464 | 1 | VASP | DFT-PBE | null | [
[
4.459136962890625,
-0.023494290187954903,
0.20331795513629913
],
[
3.452130079269409,
-0.42885273694992065,
-0.00384120992384851
],
[
0.4165452718734741,
-4.3311567306518555,
0.3000287115573883
],
[
0.561321496963501,
-3.489264726638794,
-0.3380919098854065
],
[
-0.10556236654520035,
4.048876762390137,
-0.004594489932060242
],
[
-0.6015088558197021,
3.234971046447754,
0.20438110828399658
],
[
-4.371433734893799,
0.41344889998435974,
0.08246833831071854
],
[
-3.2226791381835938,
0.7356874942779541,
-0.059470199048519135
],
[
2.8584349155426025,
0.17297393083572388,
0.043236929923295975
],
[
2.6025614738464355,
-0.028927570208907127,
-18.005979537963867
],
[
0.07039718329906464,
-4.0039215087890625,
-0.15155915915966034
],
[
-21.78971290588379,
-7.4252705574035645,
-32.58580780029297
],
[
0.18465596437454224,
3.1791467666625977,
-0.12289667874574661
],
[
12.871238708496094,
27.616313934326172,
-29.708284378051758
],
[
-3.496316909790039,
1.0535356998443604,
-0.3922581970691681
],
[
-7.080549240112305,
6.064428329467773,
-48.288909912109375
],
[
4.835134983062744,
-10.340683937072754,
44.56969451904297
],
[
4.159726142883301,
-0.7492311596870422,
-0.04040500149130821
],
[
-12.037995338439941,
-22.027219772338867,
33.12544250488281
],
[
0.21644547581672668,
-3.3046693801879883,
0.24142691493034363
],
[
24.271883010864258,
4.1228203773498535,
30.399276733398438
],
[
-0.20263731479644775,
4.2451019287109375,
-0.05662807077169418
],
[
-3.419774055480957,
2.3303427696228027,
19.42371940612793
],
[
-3.7349603176116943,
-0.18301458656787872,
-0.015152179636061192
],
[
3.2680790424346924,
-0.42955654859542847,
0.19730506837368011
],
[
4.374359607696533,
0.7830514907836914,
0.021005580201745033
],
[
0.8721689581871033,
-3.5657694339752197,
0.2595638334751129
],
[
-0.22204919159412384,
-4.911214828491211,
-0.07752356678247452
],
[
-1.3173770904541016,
3.1310369968414307,
0.4709984362125397
],
[
0.26832735538482666,
3.1871187686920166,
-0.0671376883983612
],
[
-3.3749382495880127,
0.5056485533714294,
0.09914553165435791
],
[
-4.7651519775390625,
0.41772276163101196,
0.2773474156856537
]
]
| null | [
[
257.59661865234375,
29.526105880737305,
8.67543888092041
],
[
29.526105880737305,
319.1004943847656,
-15.215493202209473
],
[
8.67543888092041,
-15.215493202209473,
122.97842407226562
]
]
| true | null | null | -6.021566 | null | 12.116181 | 49.180589 | {"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 | 2024-08-16T15:11:29 | 5942280789870476034472188951495595241179880221664623756617235039500419999645805829646270722638760398291014583397089645707167760494178186120139326643930041 | PO_5942280789870476034472188 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T240_1_mp-1183144_elastic_12",
"Al_iter_all_Al_iter0_T240_1_mp-1183144_elastic_13"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 5910307443716950527313028688076902374223648496149799950132723260830829051854821108119983959279610753053228943669866558503960201312039350017553415823473751 | CO_5910307443716950527313028 | 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
]
]
| [
[
1.9615670442581177,
0.07940000295639038,
3.053173065185547
],
[
2.292159080505371,
1.7722009420394897,
1.2954330444335938
],
[
3.5994129180908203,
0.32834699749946594,
4.982882022857666
],
[
1.956043004989624,
0.03690500184893608,
9.437490463256836
],
[
0.0641620010137558,
1.8494479656219482,
9.279009819030762
],
[
0.2277269959449768,
0.16070300340652466,
7.4717888832092285
],
[
2.0837759971618652,
2.028390884399414,
11.233173370361328
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12330088076539864281377215349774915127875618073622817814953955720425225841386807151948593357119814885061370366289814901281644482537055196486552842498864764 | 1 | VASP | DFT-PBE | null | [
[
-0.5572320818901062,
-0.8182945251464844,
0.4190415143966675
],
[
0.06518293172121048,
0.7826318740844727,
0.257558673620224
],
[
0.5371896624565125,
-0.05864468961954117,
-0.07199054211378098
],
[
0.6782960295677185,
-0.39982056617736816,
-0.20566919445991516
],
[
-0.224662646651268,
1.332809329032898,
0.6707063317298889
],
[
-0.31850892305374146,
-0.8308563828468323,
-0.26374518871307373
],
[
-0.18026581406593323,
-0.007833019830286503,
-0.8059148788452148
]
]
| null | [
[
-4.611783981323242,
-0.11159899830818176,
1.2484010457992554
],
[
-0.11159899830818176,
-1.5670809745788574,
-0.22965200245380402
],
[
1.2484010457992554,
-0.22965200245380402,
2.0836620330810547
]
]
| true | null | null | -22.002258 | null | 0.931899 | 1.508874 | {"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 | 2024-08-16T14:50:27 | 6955571607534859760733441716961432735122459099696217119026380878418053937887568480871605260002359512026801892757857104786101981498624927771318629132958602 | PO_6955571607534859760733441 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter0_T960_8_mp-1239196_vacancies_12"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 5482068745896415781882173008816359035851856627451608889468043505463324841580922049367176794255230908261439462531250202112812051347444079511792475864515152 | CO_5482068745896415781882173 | 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
]
]
| [
[
0.2777619957923889,
0.2961229979991913,
0.27945399284362793
],
[
0.2742539942264557,
0.24369999766349792,
4.070187091827393
],
[
0.25982600450515747,
4.02323579788208,
0.2748270034790039
],
[
0.22520999610424042,
4.080482006072998,
4.0379438400268555
],
[
4.0388898849487305,
0.27545401453971863,
0.2614290118217468
],
[
4.064114093780518,
0.21427099406719208,
4.058010101318359
],
[
4.052202224731445,
4.061821937561035,
0.19191999733448029
],
[
4.040925025939941,
4.05971097946167,
4.0564727783203125
],
[
0.23128899931907654,
2.112339973449707,
2.1181139945983887
],
[
0.240106999874115,
2.1107380390167236,
5.87359094619751
],
[
0.251583993434906,
5.882757186889648,
2.090643882751465
],
[
0.28252699971199036,
5.878716945648193,
5.90118408203125
],
[
4.047582149505615,
2.1183700561523438,
2.105483055114746
],
[
4.042614936828613,
2.106520891189575,
5.956714153289795
],
[
4.084670066833496,
5.935622215270996,
2.080233097076416
],
[
4.0662407875061035,
5.894040107727051,
5.903769016265869
],
[
2.096057891845703,
0.20485399663448334,
2.107292890548706
],
[
2.1302669048309326,
0.26275700330734253,
5.932898044586182
],
[
2.118475914001465,
4.07749080657959,
2.0873589515686035
],
[
2.117784023284912,
4.0549211502075195,
5.919249057769775
],
[
5.914209842681885,
0.2757030129432678,
2.105518102645874
],
[
5.878420829772949,
0.28640198707580566,
5.880037784576416
],
[
5.933678150177002,
4.060853004455566,
2.0932750701904297
],
[
5.907018184661865,
4.064822196960449,
5.900525093078613
],
[
2.063086986541748,
2.130734920501709,
0.19889800250530243
],
[
2.0771119594573975,
2.0715138912200928,
4.05769681930542
],
[
2.0950000286102295,
5.877030849456787,
0.2771399915218353
],
[
2.1173460483551025,
5.935328960418701,
4.079500198364258
],
[
5.898261070251465,
2.0981199741363525,
0.2784689962863922
],
[
5.946979999542236,
2.0921459197998047,
4.048195838928223
],
[
5.87223482131958,
5.895092010498047,
0.28026700019836426
],
[
5.891026973724365,
5.90700101852417,
4.0398149490356445
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6508349421313891056530044446225095894926380464078825673564833257116304004465950500161020513114414877982072127102256909155199935190360175773456630558661457 | 1 | VASP | DFT-PBE | null | [
[
0.735116720199585,
0.5012633204460144,
0.6399132609367371
],
[
0.9022165536880493,
0.9335765242576599,
-0.8406627774238586
],
[
0.9561262130737305,
-0.431253045797348,
0.7131160497665405
],
[
1.5002803802490234,
-0.7921009659767151,
-0.5020627975463867
],
[
-0.6443113088607788,
0.8896308541297913,
1.1574803590774536
],
[
-0.7656605839729309,
1.6802599430084229,
-0.7106996774673462
],
[
-0.5534582734107971,
-0.7311136722564697,
1.8562058210372925
],
[
-0.44395217299461365,
-0.7274977564811707,
-0.6510398387908936
],
[
1.579136848449707,
0.6028077602386475,
0.5940743088722229
],
[
1.091424584388733,
0.7403875589370728,
-0.7942783832550049
],
[
1.0671875476837158,
-0.7668480277061462,
0.8695501685142517
],
[
0.6311554908752441,
-0.6525835394859314,
-0.766575276851654
],
[
-0.7000018358230591,
0.5230806469917297,
0.6058840155601501
],
[
-0.44385042786598206,
0.6378568410873413,
-1.819251537322998
],
[
-0.8974693417549133,
-1.4310109615325928,
0.8496273756027222
],
[
-0.8373346328735352,
-0.8125416040420532,
-1.0490307807922363
],
[
0.7365360260009766,
1.6116403341293335,
0.6066252589225769
],
[
0.4666093587875366,
0.8671838641166687,
-1.2461543083190918
],
[
0.6200330257415771,
-0.8239850401878357,
0.8667311668395996
],
[
0.3244868814945221,
-0.5913428664207458,
-1.489346981048584
],
[
-1.1045156717300415,
0.9284452199935913,
0.810046374797821
],
[
-0.6850847005844116,
0.5830778479576111,
-0.6348135471343994
],
[
-1.6657129526138306,
-0.7743772268295288,
0.7274426817893982
],
[
-0.9991086721420288,
-0.8625686168670654,
-1.1203588247299194
],
[
0.9329317808151245,
0.4682513177394867,
1.837502121925354
],
[
0.8996668457984924,
0.8423791527748108,
-0.6433059573173523
],
[
0.8406998515129089,
-0.8116453289985657,
0.7596802115440369
],
[
0.5826952457427979,
-1.4489877223968506,
-0.8013243675231934
],
[
-1.0506761074066162,
0.8755796551704407,
0.7969573140144348
],
[
-1.7415803670883179,
0.8236398696899414,
-0.6359105110168457
],
[
-0.4630526006221771,
-0.7457554936408997,
0.5857035517692566
],
[
-0.8706176280975342,
-1.1054913997650146,
-0.5717882513999939
]
]
| null | [
[
109.18553924560547,
0.26580101251602173,
0.10577700287103653
],
[
0.26580101251602173,
109.1080093383789,
-0.3803409934043884
],
[
0.10577700287103653,
-0.3803409934043884,
109.17520904541016
]
]
| true | null | null | -104.107185 | null | 1.585582 | 2.1133 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:03:52 | 551058167531548505600608326171625772722907850120114470570891750635523081886469436275529794265920287039846357612481650331846294713088722798482150229611570 | PO_5510581675315485056006083 | {"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_14"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 11301135604670922802774375527079350189588946689802903920887479223511364516940083106501728504120811433922102933683613137197956285350981125455644751721412238 | CO_1130113560467092280277437 | 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
]
]
| [
[
0.2508479952812195,
-0.12224800139665604,
4.680966854095459
],
[
0.15871499478816986,
-0.177496999502182,
13.883977890014648
],
[
1.6265549659729004,
2.3641529083251953,
4.695000171661377
],
[
1.5990550518035889,
2.351541042327881,
13.891034126281738
],
[
3.9546549320220947,
3.0117828845977783,
4.752345085144043
],
[
3.9160399436950684,
3.013159990310669,
14.040303230285645
],
[
2.7309410572052,
0.21089200675487518,
4.652671813964844
],
[
2.7286651134490967,
0.2340089976787567,
13.954208374023438
],
[
1.6320019960403442,
-0.9203559756278992,
7.014735221862793
],
[
1.529649019241333,
-0.8358259797096252,
15.992283821105957
],
[
3.0398809909820557,
1.5142669677734375,
7.005469799041748
],
[
2.9955039024353027,
1.5919129848480225,
15.971212387084961
],
[
2.7501380443573,
-3.058845043182373,
7.054022789001465
],
[
0.4525499939918518,
0.9174489974975586,
15.774614334106445
],
[
1.5988550186157227,
3.1486620903015137,
6.986283779144287
],
[
1.973741054534912,
3.4298861026763916,
15.815317153930664
],
[
2.493169069290161,
4.901707172393799,
0.5851879715919495
],
[
0.18873099982738495,
-0.13762199878692627,
9.359990119934082
],
[
1.3032139539718628,
2.1108880043029785,
0.5575429797172546
],
[
1.6657060384750366,
2.3685410022735596,
9.344865798950195
],
[
3.9799280166625977,
2.933288097381592,
0.3493410050868988
],
[
3.959857940673828,
3.057342052459717,
9.285454750061035
],
[
2.8113160133361816,
0.13145799934864044,
0.3810569941997528
],
[
2.7734129428863525,
0.22230400145053864,
9.370344161987305
],
[
1.6533290147781372,
0.6906229853630066,
2.4203860759735107
],
[
1.5908080339431763,
0.657558023929596,
11.637445449829102
],
[
3.021730899810791,
3.1586790084838867,
2.426712989807129
],
[
3.040342092514038,
3.1586151123046875,
11.662817001342773
],
[
2.791985034942627,
-1.3996930122375488,
2.435426950454712
],
[
2.769237995147705,
-1.4254989624023438,
11.642386436462402
],
[
4.195254802703857,
1.0847339630126953,
2.502466917037964
],
[
4.123700141906738,
0.9913399815559387,
11.619935989379883
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1223100952947843154460172651791539617494640342207921462620755951436121841091878585933584702722307418249518060812708352539356057334987758172632955716265568 | 1 | VASP | DFT-PBE | null | [
[
1.6434859037399292,
-2.423227310180664,
-0.27497249841690063
],
[
1.1149898767471313,
-3.1484968662261963,
-3.5191402435302734
],
[
0.9420465230941772,
-2.686607837677002,
-0.9122819900512695
],
[
0.2046043574810028,
-3.156564950942993,
-3.2754409313201904
],
[
-0.37011754512786865,
1.601877212524414,
0.64427649974823
],
[
-0.15462374687194824,
1.375654697418213,
-1.1818345785140991
],
[
-0.9474515318870544,
1.7091515064239502,
0.6159561276435852
],
[
-1.3508497476577759,
1.133370280265808,
-1.0443147420883179
],
[
1.5550209283828735,
-1.4555504322052002,
-0.0858510211110115
],
[
2.5485963821411133,
-0.5036880373954773,
-8.065750122070312
],
[
0.30428558588027954,
-1.6047040224075317,
0.06274759024381638
],
[
1.5808274745941162,
-0.9769695401191711,
-7.794544696807861
],
[
-0.7641491889953613,
3.1421124935150146,
-0.2532917261123657
],
[
-0.9417055249214172,
5.245564937591553,
-2.986485481262207
],
[
-1.4762238264083862,
2.9127559661865234,
0.3274330496788025
],
[
-1.6372039318084717,
4.220015048980713,
-2.7625980377197266
],
[
3.381631374359131,
-2.9269368648529053,
1.4252790212631226
],
[
1.7990431785583496,
-2.4866597652435303,
0.8513572216033936
],
[
3.324160575866699,
-3.5864627361297607,
1.9131358861923218
],
[
0.653296947479248,
-2.6003174781799316,
0.7617103457450867
],
[
-1.1166232824325562,
0.9606731534004211,
6.860440254211426
],
[
-0.07267974317073822,
1.6435941457748413,
-0.47827818989753723
],
[
-1.1910467147827148,
1.2186509370803833,
7.905419826507568
],
[
-1.547559142112732,
1.6236755847930908,
-0.42488521337509155
],
[
0.4267328083515167,
-1.806382656097412,
1.9467010498046875
],
[
0.9634997248649597,
-1.6897611618041992,
0.05376319959759712
],
[
-0.38762715458869934,
-1.4137680530548096,
1.8292196989059448
],
[
0.43910837173461914,
-1.7294456958770752,
0.04514433071017265
],
[
-2.5403025150299072,
1.6503820419311523,
3.5379223823547363
],
[
-0.9593053460121155,
1.9122270345687866,
-0.03376277908682823
],
[
-3.497283697128296,
1.7343770265579224,
4.348421096801758
],
[
-1.9265602827072144,
2.111478567123413,
-0.035575948655605316
]
]
| null | [
[
159.1901397705078,
-81.9105224609375,
-5.040977954864502
],
[
-81.9105224609375,
198.25645446777344,
-2.5552101135253906
],
[
-5.040977954864502,
-2.5552101135253906,
140.21926879882812
]
]
| true | null | null | -76.739464 | null | 3.76538 | 8.473805 | {"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 | 2024-08-16T14:52:06 | 4949869112282620198188338974925720788349930649069683769480995732722960213694427528383848955890825444433261061695040039925843422874963643442972663877723876 | PO_4949869112282620198188338 | {"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 | 4020456314167726977722666627678755501099528647714040786323483630619202789979597313388891563843158697684653014441200328621582491465941152463690879848893750 | CO_4020456314167726977722666 | 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
]
]
| [
[
0.23497900366783142,
0.1480409950017929,
0.043561000376939774
],
[
0.2390889972448349,
0.2096720039844513,
3.2509169578552246
],
[
0.15745499730110168,
3.2232000827789307,
0.05150900036096573
],
[
0.12578800320625305,
3.2281110286712646,
3.2349820137023926
],
[
3.211061954498291,
0.18400999903678894,
0.07689999788999557
],
[
3.2311930656433105,
0.1603730022907257,
3.258676052093506
],
[
3.2673499584198,
3.2592530250549316,
0.08517000079154968
],
[
3.2436439990997314,
3.1987130641937256,
3.2684879302978516
],
[
1.7194650173187256,
1.7388370037078857,
1.6700890064239502
],
[
1.692491054534912,
1.7153849601745605,
4.900310039520264
],
[
1.7095509767532349,
4.788290977478027,
1.6879949569702148
],
[
1.684319019317627,
4.748807907104492,
4.853449821472168
],
[
4.772226810455322,
1.6692520380020142,
1.6359599828720093
],
[
4.775681018829346,
1.6697009801864624,
4.866272926330566
],
[
4.747128009796143,
4.759267807006836,
1.6552859544754028
],
[
4.7014641761779785,
4.808526039123535,
4.859393119812012
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8956497427601584553948502130634855747314766948217771059904046232232000367769118630718003018184579961713636378291129947529049097405625521100669412234110713 | 1 | VASP | DFT-PBE | null | [
[
0.8368051052093506,
1.2210190296173096,
0.011038219556212425
],
[
0.6674373745918274,
0.9502233266830444,
0.1317654699087143
],
[
1.0009204149246216,
0.018710199743509293,
-0.15249812602996826
],
[
1.1498972177505493,
-0.155653715133667,
0.33151498436927795
],
[
-0.2605351209640503,
0.9649575352668762,
-0.24659307301044464
],
[
-0.32449302077293396,
1.3466120958328247,
0.00666096992790699
],
[
-0.5075271725654602,
-0.43994054198265076,
-0.2962063252925873
],
[
-0.28379273414611816,
-0.16952303051948547,
0.04680383950471878
],
[
0.2147420197725296,
0.26957374811172485,
-0.16001048684120178
],
[
0.45108115673065186,
0.4438188076019287,
-0.06525305658578873
],
[
0.21310023963451385,
-1.5154684782028198,
-0.131846621632576
],
[
0.46824556589126587,
-1.216032862663269,
0.066539466381073
],
[
-1.0157297849655151,
0.21501898765563965,
-0.005477639846503735
],
[
-1.0799671411514282,
0.35832303762435913,
0.24200010299682617
],
[
-0.9376985430717468,
-0.8839919567108154,
0.10481975972652435
],
[
-0.5925479531288147,
-1.407604455947876,
0.11674270778894424
]
]
| null | [
[
30.759323120117188,
0.2233240008354187,
0.08471299707889557
],
[
0.2233240008354187,
30.447263717651367,
-0.02327599935233593
],
[
0.08471299707889557,
-0.02327599935233593,
35.843666076660156
]
]
| true | null | null | -54.950481 | null | 1.077135 | 1.536047 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:25:52 | 3691841827130661290894898227580681619613777153040646645770329734782881500434113215694264400647388808355834284414126086125883688749315282126889708117707674 | PO_3691841827130661290894898 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T240_2_mp-998860_elastic_18"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 5652364259829217811117288349094162758886072034751638317307389748512638150630515792548989735761188212323085686707625376760851981504217368975593877070766047 | CO_5652364259829217811117288 | 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
]
]
| [
[
0.09077399969100952,
7.936594009399414,
7.310222148895264
],
[
1.8741259574890137,
1.8461090326309204,
7.9400811195373535
],
[
0.03292899951338768,
2.8311350345611572,
2.01664400100708
],
[
2.565561056137085,
7.7288818359375,
2.426244020462036
],
[
3.8030550479888916,
8.03525161743164,
0.04723300039768219
],
[
6.017538070678711,
2.004235029220581,
7.998341083526611
],
[
3.8756370544433594,
2.1092679500579834,
2.0111329555511475
],
[
6.084911823272705,
0.10617200285196304,
1.9391319751739502
],
[
0.2892970144748688,
4.4424638748168945,
0.08805900067090988
],
[
2.054882049560547,
6.067320823669434,
8.005059242248535
],
[
7.956254959106445,
6.129778861999512,
2.186389923095703
],
[
2.02236008644104,
4.5760178565979,
1.9815009832382202
],
[
3.8481240272521973,
4.0261640548706055,
0.28822600841522217
],
[
5.98626184463501,
6.110342025756836,
0.19977200031280518
],
[
4.326467990875244,
6.022111892700195,
2.252492904663086
],
[
5.943606853485107,
3.975214958190918,
2.1414809226989746
],
[
7.7102508544921875,
0.11172100156545639,
4.4508280754089355
],
[
1.9986540079116821,
1.8752559423446655,
4.0646071434021
],
[
7.972836017608643,
2.151017904281616,
6.161262035369873
],
[
2.4079160690307617,
0.007034999784082174,
5.844795227050781
],
[
4.39227294921875,
0.04133300110697746,
3.9403159618377686
],
[
6.1046600341796875,
2.136446952819824,
4.0714240074157715
],
[
4.00807523727417,
2.139971971511841,
6.169034004211426
],
[
5.811468124389648,
8.041200637817383,
6.217714786529541
],
[
0.24757400155067444,
4.22829008102417,
3.8906118869781494
],
[
2.3274779319763184,
6.1553778648376465,
4.084875106811523
],
[
0.3478569984436035,
5.8992018699646,
5.932260990142822
],
[
1.8679779767990112,
3.7824079990386963,
6.129916191101074
],
[
3.9607810974121094,
3.7540628910064697,
3.9043190479278564
],
[
6.038204193115234,
5.881284236907959,
4.368138790130615
],
[
3.932219982147217,
6.083808898925781,
6.2654547691345215
],
[
6.329310894012451,
4.277818202972412,
6.394762992858887
],
[
0.512736976146698,
0.41352298855781555,
1.7797980308532715
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9942666310388076726442960266700123768264746098761287463222277741182060994896727721674816834749138025679511404468363720413172476063578558176553368972148208 | 1 | VASP | DFT-PBE | null | [
[
-0.20990678668022156,
0.22477129101753235,
1.0030800104141235
],
[
0.055130258202552795,
0.2844896912574768,
0.762251615524292
],
[
0.2793647348880768,
-1.8164198398590088,
-1.0068843364715576
],
[
0.3033808171749115,
1.2043302059173584,
-1.994386076927185
],
[
0.8275802731513977,
0.42192167043685913,
0.5095892548561096
],
[
-0.07377217710018158,
0.224573016166687,
0.7500933408737183
],
[
-0.03814471885561943,
-1.1536338329315186,
-0.5070697665214539
],
[
-0.5157960057258606,
0.34869614243507385,
-0.08424048125743866
],
[
-1.8049757480621338,
-0.9666245579719543,
-0.43026286363601685
],
[
0.48464661836624146,
1.3464395999908447,
0.15832780301570892
],
[
-0.5110687613487244,
-0.09440883994102478,
0.08982598781585693
],
[
0.5560031533241272,
-0.7528030872344971,
0.8742949366569519
],
[
0.8205409646034241,
0.11183545738458633,
-1.3180160522460938
],
[
0.2579173743724823,
0.02421646937727928,
-0.3118821680545807
],
[
0.5463571548461914,
-0.4137552082538605,
-0.3359767198562622
],
[
-0.21650487184524536,
0.46606388688087463,
-0.4329553544521332
],
[
0.9369235038757324,
-0.6246898770332336,
-0.6430620551109314
],
[
-0.4904094934463501,
0.24798361957073212,
-0.47668516635894775
],
[
-0.372305691242218,
0.29410338401794434,
-0.5989713072776794
],
[
-0.9062701463699341,
0.33423447608947754,
0.12733860313892365
],
[
0.7947383522987366,
0.4050999879837036,
1.2831960916519165
],
[
0.008913939818739891,
0.29457443952560425,
0.31097713112831116
],
[
0.5100633502006531,
0.15413297712802887,
-0.2756067216396332
],
[
-0.4733334481716156,
0.005762869957834482,
0.18999646604061127
],
[
-0.16879673302173615,
0.22485646605491638,
2.182617664337158
],
[
-0.45187827944755554,
-2.1094839572906494,
1.7750405073165894
],
[
-0.3099769949913025,
0.1534448117017746,
-0.6504026055335999
],
[
1.1940982341766357,
0.6044108867645264,
-0.5250408053398132
],
[
-0.3200588524341583,
1.1123137474060059,
1.3261089324951172
],
[
0.084703728556633,
0.18484286963939667,
-0.41403329372406006
],
[
1.0554184913635254,
-1.2857768535614014,
-0.4716789126396179
],
[
-0.8046316504478455,
-0.6557050943374634,
-0.267060250043869
],
[
-1.0479505062103271,
1.2001841068267822,
-0.5985317826271057
]
]
| null | [
[
30.301937103271484,
-2.9928770065307617,
0.1610250025987625
],
[
-2.9928770065307617,
34.121910095214844,
-2.32554292678833
],
[
0.1610250025987625,
-2.32554292678833,
30.561321258544922
]
]
| true | null | null | -116.453011 | null | 1.198147 | 2.793722 | {"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 | 2024-08-16T15:17:20 | 6572735757096426118943752596816059034785812868334063153602131619691628706660244868697017263647679283059193866513358679413225743163261773618401039228028742 | PO_6572735757096426118943752 | {"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_17"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 7989732161416162541757924170081980192046023301616886207947897560155982900149722735807649458636267958439269142812609178425280410094754974318883818388612034 | CO_7989732161416162541757924 | 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
]
]
| [
[
0.01846200041472912,
0.36354100704193115,
7.955594062805176
],
[
1.9611270427703857,
2.1624960899353027,
7.601202964782715
],
[
7.427920818328857,
2.1058189868927,
1.8781989812850952
],
[
2.695441961288452,
7.591044902801514,
2.05438494682312
],
[
4.23020601272583,
7.6134161949157715,
7.932260036468506
],
[
5.947329044342041,
2.1212570667266846,
8.02670955657959
],
[
4.429296016693115,
2.1241140365600586,
2.2413570880889893
],
[
5.962900161743164,
7.88785982131958,
1.9036870002746582
],
[
7.915515899658203,
4.264347076416016,
0.13814300298690796
],
[
1.798902988433838,
6.019411087036133,
0.03721600025892258
],
[
8.050833702087402,
6.621190071105957,
1.7949999570846558
],
[
2.221569061279297,
4.575636863708496,
2.2481939792633057
],
[
4.073244094848633,
3.999013900756836,
7.6989641189575195
],
[
6.063990116119385,
5.979385852813721,
7.988241195678711
],
[
4.391204833984375,
5.818424224853516,
2.048024892807007
],
[
6.613687038421631,
4.396668910980225,
2.250511884689331
],
[
7.886675834655762,
0.273730993270874,
4.091888904571533
],
[
2.011509895324707,
2.291959047317505,
4.616734027862549
],
[
7.93983793258667,
2.2276179790496826,
6.265638828277588
],
[
2.2143208980560303,
7.886244773864746,
6.4158549308776855
],
[
4.4026031494140625,
7.835652828216553,
4.086295127868652
],
[
6.22127103805542,
2.048470973968506,
4.106832027435303
],
[
4.063179969787598,
1.7737640142440796,
6.085570812225342
],
[
6.041329860687256,
8.02903938293457,
6.191205978393555
],
[
0.21190199255943298,
4.359027862548828,
4.261536121368408
],
[
1.8467960357666016,
6.278101921081543,
4.2185869216918945
],
[
7.939900875091553,
5.989894866943359,
6.188045024871826
],
[
1.8095200061798096,
4.141568183898926,
6.190380096435547
],
[
4.104030132293701,
4.215027809143066,
4.108006954193115
],
[
6.33259391784668,
6.067183971405029,
4.319165229797363
],
[
4.246866226196289,
5.906464099884033,
6.012014865875244
],
[
6.202388763427734,
4.143947124481201,
5.95849084854126
],
[
1.8032300472259521,
2.0237998962402344,
2.1597869396209717
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12459162900062285231173741924418504115313589459587167345455917384641235830013115107458166590819119389226589219176402501036265031521713738113030881828224240 | 1 | VASP | DFT-PBE | null | [
[
0.09912969917058945,
-0.9420835375785828,
0.5625240206718445
],
[
0.7062259316444397,
-0.6001433730125427,
1.5896347761154175
],
[
0.7624095678329468,
-0.7354744672775269,
0.40893903374671936
],
[
-1.1151823997497559,
1.2083215713500977,
-0.1047263965010643
],
[
-0.942330539226532,
1.3027080297470093,
1.0943419933319092
],
[
-1.0015640258789062,
-0.20349863171577454,
-0.6509616374969482
],
[
-0.3182995915412903,
0.0924496129155159,
-0.5367717742919922
],
[
-0.46720650792121887,
1.1193671226501465,
0.14747633039951324
],
[
1.0546454191207886,
-1.0995711088180542,
-0.2697603106498718
],
[
0.8839555978775024,
-0.05691609904170036,
0.03749946132302284
],
[
1.253124475479126,
-0.5314329862594604,
0.984222948551178
],
[
-0.8991818428039551,
-0.45200616121292114,
-0.4220128059387207
],
[
-0.3432239890098572,
-0.24374325573444366,
1.295056939125061
],
[
0.1894773542881012,
-0.24263672530651093,
0.6444817185401917
],
[
0.8552237749099731,
-0.7516412734985352,
-0.3737172782421112
],
[
-1.289476752281189,
0.33614832162857056,
0.5677905082702637
],
[
1.5326499938964844,
-0.7898433208465576,
-0.08117114007472992
],
[
0.009756579995155334,
-1.174203872680664,
-0.4828723073005676
],
[
-0.5252315402030945,
-0.015355359762907028,
-1.2492352724075317
],
[
-0.6404327154159546,
0.25170251727104187,
-1.4279893636703491
],
[
-0.7682541608810425,
0.6122509241104126,
0.08276136964559555
],
[
-1.1740387678146362,
1.0797851085662842,
0.9557693004608154
],
[
0.6958968639373779,
0.12238407880067825,
-0.3554437756538391
],
[
0.9073821902275085,
0.5381197333335876,
-0.37901541590690613
],
[
-0.14514437317848206,
-1.4268966913223267,
-1.3338998556137085
],
[
0.6467021703720093,
0.9220354557037354,
0.40791431069374084
],
[
1.4565993547439575,
1.696773886680603,
0.6998393535614014
],
[
0.9354471564292908,
1.7946816682815552,
0.37570422887802124
],
[
0.0949745774269104,
-1.0292545557022095,
0.17010930180549622
],
[
-0.7187973856925964,
0.7481688857078552,
-1.8165867328643799
],
[
-1.1511180400848389,
0.5701985955238342,
-0.3898010551929474
],
[
-0.7887589931488037,
-1.4957162141799927,
0.4462205469608307
],
[
0.20467646420001984,
-0.6046827435493469,
-0.5963619947433472
]
]
| null | [
[
38.76909637451172,
-7.340848922729492,
2.7853519916534424
],
[
-7.340848922729492,
33.0810432434082,
0.041152000427246094
],
[
2.7853519916534424,
0.041152000427246094,
37.24721908569336
]
]
| true | null | null | -115.50647 | null | 1.394483 | 2.343181 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:45:33 | 9318633610746553817384239832003089555421736384882861084183582174455774044189610109369728945118506585282917283089393428863374024055173730184322085817341172 | PO_9318633610746553817384239 | {"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_8"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 6815081495880858689038002691673744791928123958306076846974745730577980919150944034887569369090544582084366203995054391870231237373563456806276044327838765 | CO_6815081495880858689038002 | 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
]
]
| [
[
8.043692588806152,
5.719955921173096,
0.7772160172462463
],
[
7.879836082458496,
6.360507011413574,
3.523941993713379
],
[
5.987302780151367,
3.8356668949127197,
0.2789910137653351
],
[
8.158759117126465,
3.56964111328125,
2.9192419052124023
],
[
3.5699400901794434,
5.94401216506958,
5.425731182098389
],
[
3.308274030685425,
0.3244340121746063,
2.7648379802703857
],
[
3.4988839626312256,
1.9845240116119385,
0.31265199184417725
],
[
3.3075289726257324,
3.188159942626953,
3.488413095474243
],
[
0.9209880232810974,
1.4144819974899292,
1.7169840335845947
],
[
1.2569160461425781,
1.4992649555206299,
5.164175033569336
],
[
2.2266359329223633,
4.5261359214782715,
1.3804479837417603
],
[
1.0975810289382935,
4.760550022125244,
5.189970970153809
],
[
5.5245361328125,
2.1922390460968018,
2.445389986038208
],
[
6.202229022979736,
1.4791760444641113,
4.99334716796875
],
[
5.419190883636475,
6.332359790802002,
1.0516539812088013
],
[
5.7368998527526855,
4.837893009185791,
3.6540119647979736
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1023096823511839253261851438704806066134766880776016489820217613219390945749408310168762730711221339633268336946515588847255149348970549529105055129599802 | 1 | VASP | DFT-PBE | null | [
[
-0.1482485830783844,
-0.2132548987865448,
-0.03942257910966873
],
[
0.289613276720047,
0.09858132153749466,
0.0648624375462532
],
[
-0.15223874151706696,
-0.37268659472465515,
-0.35954681038856506
],
[
0.04803502932190895,
-0.024581769481301308,
0.042987581342458725
],
[
0.3272475302219391,
-0.24187524616718292,
-0.042659129947423935
],
[
0.04820114001631737,
0.03739041090011597,
0.2572440207004547
],
[
0.14608311653137207,
0.41321462392807007,
0.13103778660297394
],
[
-0.48211753368377686,
0.05301586911082268,
0.5405844449996948
],
[
0.5119206309318542,
0.5053465366363525,
-0.15987788140773773
],
[
-0.10020618140697479,
0.0429927296936512,
-0.171974778175354
],
[
-0.06620229780673981,
-0.04963542893528938,
-0.3452708423137665
],
[
0.3157062828540802,
-0.445380836725235,
-0.24340203404426575
],
[
0.40628287196159363,
0.17968955636024475,
-0.057626768946647644
],
[
-0.20106393098831177,
0.1749265491962433,
0.5056715607643127
],
[
-0.18195216357707977,
0.04261104017496109,
-0.27009904384613037
],
[
-0.7610672116279602,
-0.20038975775241852,
0.1474633812904358
]
]
| null | [
[
-12.36644458770752,
-0.5749059915542603,
-1.3413360118865967
],
[
-0.5749059915542603,
-11.480792999267578,
1.0429140329360962
],
[
-1.3413360118865967,
1.0429140329360962,
-12.921025276184082
]
]
| true | null | null | -55.107578 | null | 0.442716 | 0.800703 | {"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 | 2024-08-16T15:42:39 | 8639483624934869570709273441913132135823181368222011840823079367335452872603156634137465145698726647579421352791074093172617100044611780910110019024468126 | PO_8639483624934869570709273 | {"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_0"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 798712170750076796256221267451268455716215302219087726741084689858859141180293070597612044611457889231522388266535674255000529416172630781194155232149417 | CO_7987121707500767962562212 | 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
]
]
| [
[
5.824838161468506,
0.03681400045752525,
0.06982100009918213
],
[
0.06435699760913849,
6.428110122680664,
3.241408109664917
],
[
0.07364299893379211,
3.3518669605255127,
0.1021289974451065
],
[
0.05928700044751167,
3.240020990371704,
3.2713050842285156
],
[
3.2829599380493164,
0.1038070023059845,
0.0976869985461235
],
[
3.248779058456421,
0.09532199800014496,
3.2693018913269043
],
[
3.231673002243042,
3.255033016204834,
0.15201300382614136
],
[
3.2470059394836426,
3.282104969024658,
3.3577170372009277
],
[
1.603714942932129,
1.541869044303894,
1.612192988395691
],
[
1.692499041557312,
1.6937479972839355,
4.903951168060303
],
[
1.705275058746338,
4.862969875335693,
1.6131720542907715
],
[
1.7088539600372314,
4.917088031768799,
4.863048076629639
],
[
4.933369159698486,
1.722862958908081,
1.6037800312042236
],
[
4.82488489151001,
1.657729983329773,
4.869015216827393
],
[
4.804296970367432,
4.816699028015137,
1.6458669900894165
],
[
4.758111953735352,
4.8409881591796875,
4.842296123504639
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1629722729875044250822972977694411018424254909743248480225891399516982568398813762788122397291794884110317592323008488331940192235314729437538511991319358 | 1 | VASP | DFT-PBE | null | [
[
2.1975862979888916,
-0.55824214220047,
-0.5077359080314636
],
[
1.442461371421814,
0.22104348242282867,
0.14641016721725464
],
[
1.9925904273986816,
-0.1861664056777954,
-1.1281111240386963
],
[
2.054591417312622,
0.35387101769447327,
0.21130026876926422
],
[
-0.7952529788017273,
-0.10514363646507263,
-0.08497601002454758
],
[
-0.4135169982910156,
0.03306267037987709,
-0.20813679695129395
],
[
-0.4851091802120209,
-0.1700109839439392,
-0.35113081336021423
],
[
-0.6927090883255005,
-0.33950304985046387,
-0.6107383370399475
],
[
0.9124478697776794,
0.35945913195610046,
0.14246797561645508
],
[
0.06660618633031845,
-0.22113226354122162,
0.08582775294780731
],
[
0.23331205546855927,
0.23881523311138153,
0.2755747139453888
],
[
0.09692942351102829,
-0.02225949987769127,
0.23324647545814514
],
[
-2.405909299850464,
-0.3526817858219147,
0.6367077827453613
],
[
-1.2206921577453613,
0.1380164921283722,
0.22471168637275696
],
[
-1.810412883758545,
0.3938985764980316,
0.6131656169891357
],
[
-1.1729655265808105,
0.2170334756374359,
0.3214324116706848
]
]
| null | [
[
15.741715431213379,
-0.04933999851346016,
-0.9033460021018982
],
[
-0.04933999851346016,
21.21763038635254,
0.4977400004863739
],
[
-0.9033460021018982,
0.4977400004863739,
20.977771759033203
]
]
| true | null | null | -55.906528 | null | 1.245847 | 2.513599 | {"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 | 2024-08-16T14:41:29 | 9547437030673914512384799907536768890486257064750274430824954000130119275823814795922690702029528053455287332026490555753511856233826480625115207306382803 | PO_9547437030673914512384799 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T960_2_mp-998860_elastic_4"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 3864751608193166297381427212127927627906067649314594996875147860922513767416558372194782648002274689982369247683483532073997396886937537745607860032103484 | CO_3864751608193166297381427 | 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.