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
]
]
| [
[
7.808272838592529,
7.961287975311279,
7.611319065093994
],
[
1.906846046447754,
2.3046278953552246,
0.07728999853134155
],
[
0.06624499708414078,
2.474432945251465,
2.0847339630126953
],
[
2.8446409702301025,
7.9068989753723145,
2.425029993057251
],
[
4.086655139923096,
0.04868699982762337,
0.013003000058233738
],
[
6.084021091461182,
2.0830440521240234,
0.014010000042617321
],
[
4.120744228363037,
2.2049200534820557,
2.1349940299987793
],
[
6.095088005065918,
0.07612700015306473,
2.175020933151245
],
[
8.049312591552734,
4.140050888061523,
7.916656017303467
],
[
2.0044169425964355,
6.213638782501221,
0.04715299978852272
],
[
8.068077087402344,
6.063775062561035,
2.06174898147583
],
[
2.128314971923828,
4.063061237335205,
2.094482898712158
],
[
4.011262893676758,
4.102080821990967,
8.071030616760254
],
[
5.983749866485596,
6.0258378982543945,
7.996352195739746
],
[
4.210577011108398,
5.842284202575684,
2.068821907043457
],
[
6.168280124664307,
4.084799766540527,
2.138705015182495
],
[
0.15171800553798676,
0.12078700214624405,
3.997217893600464
],
[
2.020174026489258,
2.134605884552002,
4.083124160766602
],
[
8.068135261535645,
2.138911008834839,
6.092237949371338
],
[
2.07784104347229,
0.06957799941301346,
6.1600871086120605
],
[
4.1555891036987305,
0.12509000301361084,
4.395331859588623
],
[
6.133279800415039,
2.220634937286377,
4.046554088592529
],
[
4.108291149139404,
2.1452701091766357,
6.128243923187256
],
[
6.032954216003418,
0.09151600301265717,
5.999892234802246
],
[
8.075498580932617,
4.0857157707214355,
4.084066867828369
],
[
2.1355960369110107,
6.026651859283447,
4.211243152618408
],
[
8.035773277282715,
6.038535118103027,
5.9873151779174805
],
[
2.0900020599365234,
4.060214996337891,
6.153930187225342
],
[
4.077691078186035,
4.085492134094238,
4.199457168579102
],
[
6.005149841308594,
6.136885166168213,
4.072731971740723
],
[
4.140655994415283,
6.1212358474731445,
6.089266777038574
],
[
6.04124116897583,
4.19074010848999,
6.048365116119385
],
[
0.802183985710144,
0.43549901247024536,
1.5408680438995361
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7751923541074416152988720026092613112441681289823209038087780509167787238063192680766800174450283953097188165937677711017572744913941411924874189049651158 | 1 | VASP | DFT-PBE | null | [
[
0.2768518626689911,
0.059852611273527145,
0.15627552568912506
],
[
0.6245288848876953,
-0.7902193069458008,
-0.27955368161201477
],
[
-1.1415367126464844,
1.607776165008545,
0.28232520818710327
],
[
0.4014274477958679,
-0.032767269760370255,
-0.4493715465068817
],
[
0.05208802968263626,
0.21174299716949463,
0.19261765480041504
],
[
-0.02962419018149376,
0.06612441688776016,
0.25992584228515625
],
[
0.0761803612112999,
-0.32334259152412415,
-0.2793372869491577
],
[
-0.1617804765701294,
0.0734005719423294,
-0.450003981590271
],
[
-0.14776670932769775,
0.35898149013519287,
0.7033724188804626
],
[
-0.028659790754318237,
-0.18701864778995514,
0.24742920696735382
],
[
0.11816015839576721,
-0.2993045747280121,
-0.09609988331794739
],
[
0.022105740383267403,
0.8757256269454956,
0.10175222903490067
],
[
0.19572404026985168,
-0.07951836287975311,
0.2284906804561615
],
[
0.22103288769721985,
0.20315513014793396,
0.7341493964195251
],
[
0.027702340856194496,
0.06890416145324707,
-0.2663556635379791
],
[
-0.43987029790878296,
0.3470526337623596,
-0.6848724484443665
],
[
-0.26510363817214966,
-0.26191002130508423,
0.7914409637451172
],
[
0.2834581434726715,
-0.2480502426624298,
0.14342166483402252
],
[
0.04914366826415062,
-0.2224477082490921,
-0.31981372833251953
],
[
-0.23041269183158875,
0.256045401096344,
-0.04315568879246712
],
[
0.11242403835058212,
0.2880631983280182,
-0.04185923933982849
],
[
-0.1534709930419922,
-0.7371091246604919,
0.3854375183582306
],
[
-0.1826908439397812,
-0.15216371417045593,
0.23645545542240143
],
[
-0.01866772025823593,
0.21403834223747253,
-0.3186819553375244
],
[
0.4167345464229584,
0.6410032510757446,
0.4530445635318756
],
[
-0.30685877799987793,
0.08939377218484879,
-0.19532905519008636
],
[
0.4303930997848511,
-0.01504313014447689,
-0.535164475440979
],
[
-0.2059093564748764,
0.3765031099319458,
-0.3420316278934479
],
[
-0.08430398255586624,
-0.028939109295606613,
-0.32932743430137634
],
[
0.4800296127796173,
0.032531701028347015,
-0.08917486667633057
],
[
-0.6323219537734985,
-0.07104510813951492,
0.25659462809562683
],
[
0.12658581137657166,
-0.5962054133415222,
0.05259019136428833
],
[
0.11444120109081268,
-1.7251763343811035,
-0.5051912665367126
]
]
| null | [
[
21.255054473876953,
-3.2116010189056396,
8.44657039642334
],
[
-3.2116010189056396,
21.899030685424805,
2.653636932373047
],
[
8.44657039642334,
2.653636932373047,
22.75769805908203
]
]
| true | null | null | -119.13208 | null | 0.617117 | 1.991923 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:27:17 | 997717641098831379938721151764475611336000684187043770092374883223772521029245528628898936075151033813874076868133416712072957124891826440019209194059458 | PO_9977176410988313799387211 | {"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 | 6821555050932521274379918845752248547463404560902790071336742065801240847391091299424160769637409064495039169010736105173933026227084169422029974732373821 | CO_6821555050932521274379918 | 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
]
]
| [
[
0.08343599736690521,
0.022484000772237778,
0.11714699864387512
],
[
0.022631000727415085,
8.366292953491211,
3.2735249996185303
],
[
0.03421499952673912,
3.270469903945923,
0.015159999951720238
],
[
0.02100900001823902,
3.342890977859497,
3.2789149284362793
],
[
3.2338039875030518,
0.056554000824689865,
0.08250100165605545
],
[
3.255171060562134,
0.030626000836491585,
3.2740859985351562
],
[
3.270798921585083,
3.315319061279297,
0.05796099826693535
],
[
3.2269508838653564,
3.2607951164245605,
3.2792398929595947
],
[
1.6337939500808716,
1.705204963684082,
1.6588770151138306
],
[
1.7079869508743286,
1.6619000434875488,
4.909148216247559
],
[
1.6389139890670776,
4.8584089279174805,
1.6436899900436401
],
[
1.7131710052490234,
4.832427978515625,
4.863667964935303
],
[
4.836660861968994,
1.650797963142395,
1.6946179866790771
],
[
4.868772029876709,
1.6387289762496948,
4.887790203094482
],
[
4.896614074707031,
4.928380966186523,
1.6219619512557983
],
[
4.845066070556641,
4.8860578536987305,
4.881598949432373
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2931804732556346405956090578958117503961745869683022797180430366869327581116579890478262842786138763016339479687846542522069934370815971911281837134193112 | 1 | VASP | DFT-PBE | null | [
[
0.9664056897163391,
-1.422542929649353,
-0.132579505443573
],
[
1.388085126876831,
-1.5033577680587769,
0.02470313012599945
],
[
1.8986821174621582,
-0.1331762969493866,
0.24954159557819366
],
[
1.849287748336792,
-0.48332318663597107,
-0.05675306171178818
],
[
-0.42299002408981323,
-0.42560338973999023,
0.052746888250112534
],
[
-0.7752522230148315,
-0.3559072017669678,
-0.021422460675239563
],
[
-0.5970404744148254,
-0.10606998950242996,
0.15170979499816895
],
[
-0.36819666624069214,
0.11408574134111404,
-0.20065408945083618
],
[
0.6263827681541443,
-0.11982688307762146,
0.13082574307918549
],
[
0.21378502249717712,
-0.1334073692560196,
-0.13169777393341064
],
[
0.7789031267166138,
0.40435364842414856,
-0.011543120257556438
],
[
0.28173187375068665,
0.5676113963127136,
0.0579826682806015
],
[
-1.6447257995605469,
0.21890667080879211,
-0.08232837915420532
],
[
-1.6343064308166504,
-0.19579213857650757,
-0.07996860891580582
],
[
-1.38216233253479,
1.6458805799484253,
-0.031527720391750336
],
[
-1.1786046028137207,
1.9281647205352783,
0.08087842166423798
]
]
| null | [
[
7.178518772125244,
-2.647475004196167,
-0.0623060017824173
],
[
-2.647475004196167,
7.200638771057129,
0.8411620259284973
],
[
-0.0623060017824173,
0.8411620259284973,
5.909140110015869
]
]
| true | null | null | -53.399677 | null | 1.267985 | 2.261298 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:45:10 | 802406315372411504867879013497347631632282009656041860373323099546367464113928572624564831807953397125677708779377110408111237776365069648055952273460071 | PO_8024063153724115048678790 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T240_2_mp-998860_elastic_7"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 5716614092117035290124715491134965732572908978391795910339153261562886008027132072774045050546359621587514434298951443006084403918393355664787172181806033 | CO_5716614092117035290124715 | 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
]
]
| [
[
0.21378299593925476,
0.0696140006184578,
4.660654067993164
],
[
0.20170600712299347,
0.0321119986474514,
14.011117935180664
],
[
1.4611940383911133,
2.593302011489868,
4.756834983825684
],
[
1.453969955444336,
2.5287530422210693,
13.999494552612305
],
[
1.5000920295715332,
-2.434242010116577,
4.6680989265441895
],
[
1.488495945930481,
-2.377793073654175,
13.990181922912598
],
[
2.8422560691833496,
0.10274499654769897,
4.678613185882568
],
[
2.7661330699920654,
0.038621000945568085,
13.975625038146973
],
[
1.5778950452804565,
-0.8265680074691772,
7.018901824951172
],
[
1.5496289730072021,
-0.9072099924087524,
16.30841636657715
],
[
2.871885061264038,
1.6322599649429321,
7.067333221435547
],
[
2.896174907684326,
1.7067209482192993,
16.32781219482422
],
[
2.901824951171875,
-3.2771220207214355,
6.967820167541504
],
[
2.8973519802093506,
-3.294473886489868,
16.295310974121094
],
[
4.266848087310791,
-0.7931870222091675,
6.993411064147949
],
[
4.170139789581299,
-0.7392569780349731,
16.33123016357422
],
[
0.1712609976530075,
0.019534999504685402,
18.534921646118164
],
[
0.1765040010213852,
0.022755000740289688,
9.367732048034668
],
[
1.4041520357131958,
2.473133087158203,
0.03917299956083298
],
[
1.5509690046310425,
2.4853169918060303,
9.361761093139648
],
[
1.4056669473648071,
-2.433759927749634,
0.050627000629901886
],
[
1.4965729713439941,
-2.3885769844055176,
9.367563247680664
],
[
2.809396982192993,
-0.012966999784111977,
0.056108999997377396
],
[
2.7909278869628906,
0.09648200124502182,
9.329390525817871
],
[
1.4829519987106323,
0.9294490218162537,
2.3051838874816895
],
[
1.6030559539794922,
0.9224560260772705,
11.585783004760742
],
[
2.887850046157837,
3.329468011856079,
2.3754780292510986
],
[
2.907531976699829,
3.3847100734710693,
11.67675495147705
],
[
2.888983964920044,
-1.5958900451660156,
2.387197971343994
],
[
2.889923095703125,
-1.5730960369110107,
11.665898323059082
],
[
4.180249214172363,
0.8833109736442566,
2.409029960632324
],
[
4.239167213439941,
0.9122130274772644,
11.643045425415039
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11953816952358424188569743605160898087591219951105901830777362076183804392541923896049695436125159921929926156456441657709155319973990985216904004614104030 | 1 | VASP | DFT-PBE | null | [
[
0.4482119679450989,
-0.1018194630742073,
0.09047344326972961
],
[
-0.19779425859451294,
0.19987545907497406,
-0.15856604278087616
],
[
0.5452120900154114,
-0.21143482625484467,
-0.3089955747127533
],
[
0.46408841013908386,
-0.10638461261987686,
-0.07741808146238327
],
[
-0.13641807436943054,
0.20246152579784393,
0.1906583458185196
],
[
-0.10305722057819366,
-0.40902385115623474,
-0.10374218225479126
],
[
-0.41021424531936646,
-0.0522550605237484,
0.07055576890707016
],
[
0.4009973704814911,
0.28694507479667664,
-0.0010839999886229634
],
[
0.52158123254776,
-0.005251049995422363,
-0.06209859997034073
],
[
0.28562235832214355,
0.5061824917793274,
0.032864149659872055
],
[
0.1946420967578888,
0.09868176281452179,
-0.24722720682621002
],
[
-0.4320073127746582,
-0.381663978099823,
-0.11351508647203445
],
[
-0.3267059624195099,
0.030167600139975548,
0.40948957204818726
],
[
-0.07841446250677109,
0.006364869885146618,
-0.012168839573860168
],
[
-0.8681172728538513,
-0.03577081859111786,
0.20728789269924164
],
[
-0.43334686756134033,
-0.3164318799972534,
-0.318710058927536
],
[
0.28961485624313354,
0.09928237646818161,
0.5798376202583313
],
[
0.20690305531024933,
0.11691071093082428,
-0.24981872737407684
],
[
0.33357903361320496,
0.05475686863064766,
-0.0732044205069542
],
[
-0.5445189476013184,
0.31798574328422546,
-0.24163497984409332
],
[
0.3076818883419037,
-0.13560688495635986,
0.12506413459777832
],
[
0.6201369166374207,
-0.0868077501654625,
-0.1990448236465454
],
[
-0.2918180227279663,
0.16195985674858093,
0.05485457181930542
],
[
0.2554568350315094,
-0.42834916710853577,
-0.07375411689281464
],
[
0.7930015325546265,
-0.29003411531448364,
0.19833265244960785
],
[
0.09635992348194122,
-0.05059425160288811,
0.5302252173423767
],
[
-0.249828040599823,
0.1999288648366928,
-0.08406995981931686
],
[
-0.28209438920021057,
0.01841045916080475,
0.07468750327825546
],
[
-0.2597237527370453,
0.2743946611881256,
-0.034418750554323196
],
[
0.06802494823932648,
0.1457773745059967,
-0.06729146093130112
],
[
-0.7102124094963074,
-0.07739149779081345,
-0.4319104552268982
],
[
-0.5068169832229614,
-0.03123793937265873,
0.2943223714828491
]
]
| null | [
[
55.81867218017578,
0.014494000002741814,
-0.02485799975693226
],
[
0.014494000002741814,
21.035449981689453,
0.08483599871397018
],
[
-0.02485799975693226,
0.08483599871397018,
26.055810928344727
]
]
| true | null | null | -116.317093 | null | 0.488293 | 0.893239 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:34:50 | 12552900327311659496383454666208068516329040118736095828061887411406027484563122348055884342260323991481779688445714934098350573740873936170969401251049573 | PO_1255290032731165949638345 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T240_1_mp-1183144_elastic_6"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 10710405614254269358613007784730100664801452012864200820086202148884699340594865617946797398196942569473759364054510982718429604616276079999512625870990128 | CO_1071040561425426935861300 | 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
]
]
| [
[
0.11748199909925461,
0.13024599850177765,
0.089028000831604
],
[
0.1048159971833229,
0.03441600129008293,
3.2834019660949707
],
[
0.025929000228643417,
3.2302498817443848,
0.05634099990129471
],
[
0.090597003698349,
3.278109073638916,
3.241811990737915
],
[
3.2727038860321045,
0.0872649997472763,
0.09952300041913986
],
[
3.286421060562134,
0.09761600196361542,
3.249300956726074
],
[
3.214205026626587,
3.245171070098877,
0.0391170009970665
],
[
3.252319097518921,
3.2468719482421875,
3.2354021072387695
],
[
1.6436480283737183,
1.6524800062179565,
1.6966190338134766
],
[
1.6697230339050293,
1.686121940612793,
4.836950778961182
],
[
1.623744010925293,
4.852549076080322,
1.6787439584732056
],
[
1.6594740152359009,
4.873692989349365,
4.897890090942383
],
[
4.841616153717041,
1.6450090408325195,
1.6920210123062134
],
[
4.885120868682861,
1.6385860443115234,
4.814209938049316
],
[
4.816300868988037,
4.815299034118652,
1.6666020154953003
],
[
4.825540065765381,
4.8091020584106445,
4.809724807739258
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1611269646456744607927057183185943807779359072989762812069233221943657876339290314813390313632405411959783116162452338653945471634204064912387594150900548 | 1 | VASP | DFT-PBE | null | [
[
3.7359907627105713,
4.092327117919922,
5.4787983894348145
],
[
2.929253578186035,
3.282705068588257,
-0.8882336020469666
],
[
3.526829481124878,
0.11371610313653946,
3.610234260559082
],
[
1.8308656215667725,
-0.7471258640289307,
-0.39133885502815247
],
[
-0.0683899074792862,
3.1914563179016113,
2.9537301063537598
],
[
-0.9320204257965088,
1.5618759393692017,
-0.3330567181110382
],
[
0.05895838886499405,
-0.5193943381309509,
2.061744451522827
],
[
-0.6458415985107422,
-0.46547359228134155,
-0.5175230503082275
],
[
0.6843265891075134,
0.7226419448852539,
0.4291568398475647
],
[
0.48053184151649475,
0.23018023371696472,
-1.8893318176269531
],
[
0.9935189485549927,
-1.9404045343399048,
0.2867816984653473
],
[
0.6283063292503357,
-3.5469882488250732,
-3.558117389678955
],
[
-1.7414758205413818,
0.5586358904838562,
0.43143224716186523
],
[
-3.8876116275787354,
0.3999873995780945,
-3.5293028354644775
],
[
-2.5589308738708496,
-2.588451862335205,
-0.13164815306663513
],
[
-5.034334182739258,
-4.345731258392334,
-4.013355255126953
]
]
| null | [
[
63.402225494384766,
1.9650779962539673,
3.7381370067596436
],
[
1.9650779962539673,
64.1912841796875,
3.399852991104126
],
[
3.7381370067596436,
3.399852991104126,
62.095638275146484
]
]
| true | null | null | -45.007618 | null | 3.592701 | 7.792432 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:44:39 | 6293946683503179573272540946613629687934663314162214921401903638885875250369334415198086049978810241206942172601847261905345231231655871225122180114390278 | PO_6293946683503179573272540 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T240_2_mp-998860_elastic_8"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 680459023696563448288257769914080338017013521844629305725111776633156854741514521796359951417677516435610212251385214207405603910639265876128803434262105 | CO_6804590236965634482882577 | 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,
8.373299598693848
]
]
| [
[
6.110454082489014,
6.359463214874268,
7.54801082611084
],
[
0.06207599863409996,
5.973235130310059,
3.3474860191345215
],
[
6.297648906707764,
3.5081939697265625,
7.69651985168457
],
[
6.092368125915527,
3.3214240074157715,
3.53427791595459
],
[
3.4472880363464355,
0.23953300714492798,
7.342630863189697
],
[
2.9038538932800293,
0.12348700314760208,
3.3527870178222656
],
[
2.9103341102600098,
3.1414690017700195,
7.933492183685303
],
[
3.3680050373077393,
3.11061692237854,
3.6658220291137695
],
[
1.3786319494247437,
1.949226975440979,
1.7703499794006348
],
[
1.819962978363037,
1.5727699995040894,
5.629144191741943
],
[
1.594288945198059,
5.205473899841309,
1.0479940176010132
],
[
1.9974440336227417,
4.670928955078125,
5.53493595123291
],
[
4.9962639808654785,
1.5706310272216797,
1.498913049697876
],
[
5.3999409675598145,
1.3356059789657593,
5.429675102233887
],
[
4.676752090454102,
4.748427867889404,
1.2464909553527832
],
[
4.913696765899658,
4.6975178718566895,
5.560667037963867
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1710445176309564767967444415701279065941671198815157716522707639707937538943834285085442775865651509371199978886745672370063791629224917212187841884705741 | 1 | VASP | DFT-PBE | null | [
[
0.6360560655593872,
-0.021671069785952568,
0.5364270806312561
],
[
-0.09360788017511368,
0.4050689935684204,
0.17559349536895752
],
[
0.2554403841495514,
-0.3524741232395172,
-0.05634402856230736
],
[
0.41414833068847656,
-0.35755741596221924,
-0.22460438311100006
],
[
-0.2800005078315735,
-0.13043849170207977,
0.3107779026031494
],
[
0.31360337138175964,
-0.14512500166893005,
-0.051533520221710205
],
[
0.0018114299746230245,
-0.14117884635925293,
-0.03857475891709328
],
[
-0.2146950215101242,
-0.2495240867137909,
-0.20643621683120728
],
[
0.0354355089366436,
0.03124040924012661,
-0.2513207495212555
],
[
-0.26482099294662476,
0.17176172137260437,
-0.1476070135831833
],
[
0.15668374300003052,
0.07876565307378769,
0.008284410461783409
],
[
-0.08546794950962067,
0.14126165211200714,
0.12130160629749298
],
[
-0.23641937971115112,
-0.09811043739318848,
-0.0899924710392952
],
[
-0.13920904695987701,
0.22138886153697968,
-0.43676289916038513
],
[
-0.3070812523365021,
0.2387085109949112,
0.2768595814704895
],
[
-0.19194817543029785,
0.20787860453128815,
0.07392530143260956
]
]
| null | [
[
-15.946006774902344,
-1.1089520454406738,
-0.28779900074005127
],
[
-1.1089520454406738,
-17.16533088684082,
0.2201409935951233
],
[
-0.28779900074005127,
0.2201409935951233,
-18.399742126464844
]
]
| true | null | null | -55.40023 | null | 0.385711 | 0.832341 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:21:44 | 5221235646040271663001073852987568189304202627652791243562811737544359828682890771338222946898911071449292414146942692948832422434677997552308024971599635 | PO_5221235646040271663001073 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter1_2_mp-998860_elastic_B222_dist03_4_6"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 1062391831669405082411291784338973336216054899701801676774698073985105572432856765822207437179445657431024616648824154481318489322544642379346609171870159 | CO_1062391831669405082411291 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
10.50121784210205,
0,
0
],
[
0,
8.077859878540039,
0
],
[
0,
0,
8.077859878540039
]
]
| [
[
0.06904499977827072,
0.005617999937385321,
0.11073599755764008
],
[
0.0641070008277893,
0.06535399705171585,
4.1166157722473145
],
[
0.04378899931907654,
4.104108810424805,
8.046606063842773
],
[
0.010370000265538692,
4.107717990875244,
4.082870960235596
],
[
4.074940204620361,
0.012760000303387642,
0.12839099764823914
],
[
4.1577677726745605,
0.009316000156104565,
4.080023765563965
],
[
4.068357944488525,
4.060396194458008,
8.041963577270508
],
[
4.105171203613281,
4.12773323059082,
4.024710178375244
],
[
10.487588882446289,
2.087764024734497,
2.0493180751800537
],
[
0.10391300171613693,
2.1274468898773193,
6.124755859375
],
[
10.496699333190918,
6.089951992034912,
2.0771830081939697
],
[
0.047616999596357346,
6.086023807525635,
6.098924160003662
],
[
4.107551097869873,
2.0675289630889893,
2.0880939960479736
],
[
4.103989124298096,
2.1068949699401855,
6.064014911651611
],
[
4.0991411209106445,
6.042614936828613,
1.98893404006958
],
[
4.086193084716797,
6.221701145172119,
6.109357833862305
],
[
2.015014886856079,
0.0751589983701706,
2.0533580780029297
],
[
1.9928950071334839,
0.0634080022573471,
6.125744819641113
],
[
2.0172040462493896,
4.144676208496094,
2.0818190574645996
],
[
2.0791189670562744,
4.052312850952148,
6.101231098175049
],
[
6.104654788970947,
0.009717999957501888,
2.157896041870117
],
[
6.151153087615967,
0.06545600295066833,
6.068689823150635
],
[
6.107742786407471,
4.061976909637451,
2.080817937850952
],
[
6.0603861808776855,
4.148867130279541,
6.147090911865234
],
[
2.050020933151245,
2.108886957168579,
8.044778823852539
],
[
2.0222229957580566,
2.1056480407714844,
4.075188159942627
],
[
2.1180810928344727,
6.139667987823486,
0.06930200010538101
],
[
2.079298973083496,
6.106767177581787,
4.0905938148498535
],
[
6.062637805938721,
2.1292738914489746,
0.10029099881649017
],
[
6.068910121917725,
2.054827928543091,
4.097139835357666
],
[
6.086805820465088,
6.068868160247803,
0.015830999240279198
],
[
6.162280082702637,
6.089641094207764,
4.168513774871826
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12292844027674550612293135979089968501639671386300436145876218567565211648166034336372197843174191437403184907403044091500499605400126217356386991131986568 | 1 | VASP | DFT-PBE | null | [
[
-0.2335493266582489,
0.12724272906780243,
-0.17592638731002808
],
[
-0.158835768699646,
-0.018472619354724884,
-0.10297016054391861
],
[
-0.09065078943967819,
0.10236568003892899,
0.29385438561439514
],
[
-0.08194086700677872,
-0.03407604992389679,
0.022697070613503456
],
[
0.14387646317481995,
0.41156384348869324,
-0.3031534254550934
],
[
-0.5264370441436768,
0.10212259739637375,
-0.04200664162635803
],
[
-0.1686433106660843,
0.14764399826526642,
0.356905996799469
],
[
-0.13361990451812744,
-0.0535266287624836,
0.2942396402359009
],
[
0.03316650912165642,
0.026302099227905273,
-0.048429809510707855
],
[
-0.43149885535240173,
-0.21572193503379822,
-0.13149158656597137
],
[
-0.03458381071686745,
0.0629289373755455,
0.0103772496804595
],
[
-0.03654016926884651,
0.06575658172369003,
0.0407433807849884
],
[
-0.3617711365222931,
-0.01210904959589243,
-0.09862042218446732
],
[
-0.08184287697076797,
-0.3173774182796478,
0.034685079008340836
],
[
-0.00010656999802449718,
0.15538139641284943,
0.35507702827453613
],
[
-0.17715120315551758,
-0.3124315142631531,
-0.015690790489315987
],
[
0.2649308145046234,
0.03872150182723999,
0.23871569335460663
],
[
0.3616253733634949,
0.0164603590965271,
-0.05316764861345291
],
[
0.12582187354564667,
-0.2695135772228241,
-0.23129737377166748
],
[
0.1650942713022232,
0.47803446650505066,
-0.2261282354593277
],
[
0.17000633478164673,
-0.06975016742944717,
-0.24538783729076385
],
[
0.04733705148100853,
0.157027930021286,
0.36166584491729736
],
[
0.15818485617637634,
0.0857919380068779,
-0.06685415655374527
],
[
0.17504720389842987,
-0.169972226023674,
-0.25656089186668396
],
[
0.18428245186805725,
-0.2168048620223999,
0.5215215682983398
],
[
0.25008630752563477,
-0.13282088935375214,
-0.11863525211811066
],
[
-0.24704621732234955,
-0.2453843653202057,
-0.16751989722251892
],
[
0.031989749521017075,
0.11145944893360138,
-0.02530750073492527
],
[
0.15795740485191345,
-0.33742547035217285,
-0.15073509514331818
],
[
0.25062114000320435,
0.1636575609445572,
0.03875216841697693
],
[
0.18151654303073883,
0.18586480617523193,
0.13650119304656982
],
[
0.06272687017917633,
-0.032992858439683914,
-0.2458011656999588
]
]
| null | [
[
-3.93703293800354,
-0.04198699817061424,
-0.40854498744010925
],
[
-0.04198699817061424,
-8.340065956115723,
0.0639680027961731
],
[
-0.40854498744010925,
0.0639680027961731,
-7.786697864532471
]
]
| true | null | null | -112.186287 | null | 0.327541 | 0.594095 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:49:31 | 7769691729736905430506936258406571712596052174052060479867872834079603915028215890691168269768192145094535985974528824166547863400758345496724338148883718 | PO_7769691729736905430506936 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T960_0_mp-134_elastic_17"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 12304897016766138602978452254370888134734510317410766949522433903977771460253682680186210264521295493762705318124161068089314990549048045839566334855522664 | CO_1230489701676613860297845 | 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
]
]
| [
[
0.006128999870270491,
1.9762200117111206,
3.0951929092407227
],
[
0.013024000450968742,
1.967250943183899,
15.477996826171875
],
[
0.010238000191748142,
5.90513801574707,
3.0990829467773438
],
[
0.016359999775886536,
5.901246070861816,
15.476978302001953
],
[
3.945060968399048,
1.9675250053405762,
3.0925369262695312
],
[
3.9483659267425537,
1.9774010181427002,
15.470804214477539
],
[
3.9450480937957764,
5.911253929138184,
3.0911478996276855
],
[
3.934739112854004,
5.903316020965576,
15.472953796386719
],
[
1.9657419919967651,
0.003831000067293644,
3.0979011058807373
],
[
1.9667789936065674,
7.165651798248291,
15.478808403015137
],
[
1.9699660539627075,
3.9391329288482666,
3.0978550910949707
],
[
1.9782509803771973,
3.9464190006256104,
15.473177909851074
],
[
5.9004740715026855,
0.012070000171661377,
3.090532064437866
],
[
5.900857925415039,
0.014794000424444675,
15.473519325256348
],
[
5.9141340255737305,
3.938560962677002,
3.088942050933838
],
[
5.90330696105957,
3.953329086303711,
15.476560592651367
],
[
1.9717479944229126,
1.9668819904327393,
1.2597260475158691
],
[
1.9706310033798218,
1.9616069793701172,
13.660815238952637
],
[
1.9623730182647705,
5.90670919418335,
1.2714060544967651
],
[
1.9789190292358398,
5.9016499519348145,
13.6563138961792
],
[
5.903542995452881,
1.967934012413025,
1.2713630199432373
],
[
5.907282829284668,
1.9764460325241089,
13.649833679199219
],
[
5.911614894866943,
5.904891014099121,
1.2663229703903198
],
[
5.906449794769287,
5.917455196380615,
13.641751289367676
],
[
7.166082859039307,
0.00978699978441,
4.917651176452637
],
[
0.005210000090301037,
0.007373000029474497,
17.292497634887695
],
[
0.005694999825209379,
3.944672107696533,
4.921398162841797
],
[
0.00472299987450242,
3.944722890853882,
17.29658317565918
],
[
3.9444940090179443,
0.003619000082835555,
4.92165994644165
],
[
3.9399731159210205,
0.004534000065177679,
17.30021858215332
],
[
3.943711996078491,
3.9409749507904053,
4.917459011077881
],
[
3.945720911026001,
3.9454219341278076,
17.292293548583984
],
[
1.9726070165634155,
0.016496000811457634,
9.282588005065918
],
[
1.967736005783081,
0.00646300008520484,
21.6546573638916
],
[
1.9684369564056396,
3.951361894607544,
9.29419994354248
],
[
1.9734439849853516,
3.9337220191955566,
21.66663932800293
],
[
5.898176193237305,
0.015281000174582005,
9.288973808288574
],
[
5.899724960327148,
0.020944999530911446,
21.667287826538086
],
[
5.9185051918029785,
3.9407830238342285,
9.288581848144531
],
[
5.904405117034912,
3.9342041015625,
21.664674758911133
],
[
0.00380500010214746,
1.9760500192642212,
9.275350570678711
],
[
0.007757999934256077,
1.9658199548721313,
21.652490615844727
],
[
0.007670999970287085,
5.894272804260254,
9.293363571166992
],
[
0.019307000562548637,
5.894646167755127,
21.661123275756836
],
[
3.952913999557495,
1.9720360040664673,
9.285250663757324
],
[
3.941859006881714,
1.9741679430007935,
21.675174713134766
],
[
3.9451661109924316,
5.909848213195801,
9.29404067993164
],
[
3.9364359378814697,
5.9204912185668945,
21.66878318786621
],
[
7.174905776977539,
0.006085999775677919,
7.464028835296631
],
[
7.174543857574463,
7.168851852416992,
19.830379486083984
],
[
0.0024369999300688505,
3.9376718997955322,
7.4585747718811035
],
[
0.003189000068232417,
3.9495599269866943,
19.83576774597168
],
[
3.9423110485076904,
7.173661231994629,
7.453832149505615
],
[
3.937235116958618,
0.004395999945700169,
19.83880043029785
],
[
3.939954996109009,
3.9461700916290283,
7.466916084289551
],
[
3.944298028945923,
3.939110040664673,
19.84206771850586
],
[
1.9781969785690308,
1.9803229570388794,
11.102216720581055
],
[
1.9708709716796875,
1.9656590223312378,
23.4847354888916
],
[
1.9732880592346191,
5.911599159240723,
11.102981567382812
],
[
1.9717860221862793,
5.910398960113525,
23.49160385131836
],
[
5.915680885314941,
1.9649440050125122,
11.1126070022583
],
[
5.903677940368652,
1.9716479778289795,
23.491138458251953
],
[
5.907878875732422,
5.908677101135254,
11.106002807617188
],
[
5.913498878479004,
5.905187129974365,
23.494831085205078
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7240760011784775616520852639931979781778896589594453179797163960652966958845283537858838088762869432574695722691178557788206144449473642350847726585318155 | 1 | VASP | DFT-PBE | null | [
[
3.7298741340637207,
0.07225727289915085,
2.9386308193206787
],
[
3.641317129135132,
0.3182410001754761,
2.6005337238311768
],
[
10.80482006072998,
-10.939875602722168,
0.2760956883430481
],
[
10.453840255737305,
-10.7195463180542,
-0.23385630548000336
],
[
-0.10662803798913956,
-0.0025240699760615826,
-0.004779790062457323
],
[
-0.10968788713216782,
0.03112187050282955,
0.025322649627923965
],
[
-0.24409887194633484,
-3.617239236831665,
-2.68825626373291
],
[
0.041914839297533035,
-3.689750909805298,
-2.7112531661987305
],
[
0.2827799320220947,
3.7220966815948486,
2.9703731536865234
],
[
0.23279894888401031,
3.9529199600219727,
2.746914863586426
],
[
0.009641050361096859,
-0.06058856099843979,
-0.0437806099653244
],
[
0.027744179591536522,
-0.1353798508644104,
0.01873168908059597
],
[
-10.857281684875488,
10.898970603942871,
0.12555472552776337
],
[
-10.763127326965332,
10.540127754211426,
-0.1363941878080368
],
[
-3.6399033069610596,
-0.06755246967077255,
-2.656512498855591
],
[
-3.7048652172088623,
-0.3142174780368805,
-2.8019051551818848
],
[
-0.2269746959209442,
-0.22311916947364807,
-0.7683197855949402
],
[
-0.05136284977197647,
-0.054057441651821136,
-0.21965713798999786
],
[
-0.1265980750322342,
-1.5246243476867676,
-3.3361740112304688
],
[
0.0009209900163114071,
-1.6716547012329102,
-2.834955930709839
],
[
-1.5069591999053955,
-0.13617445528507233,
-3.3602914810180664
],
[
-1.589807152748108,
0.028079330921173096,
-2.539437770843506
],
[
-1.4420512914657593,
-1.4854450225830078,
-5.116644382476807
],
[
-1.5514302253723145,
-1.5987417697906494,
-4.360420227050781
],
[
1.5622235536575317,
1.5819777250289917,
5.127888202667236
],
[
1.6425036191940308,
1.6695592403411865,
4.586576461791992
],
[
1.6081429719924927,
0.05712953954935074,
2.8823208808898926
],
[
1.6755560636520386,
-0.02685829997062683,
2.567955732345581
],
[
0.049720119684934616,
1.6305015087127686,
2.8450896739959717
],
[
0.012539420276880264,
1.63308584690094,
2.486170768737793
],
[
0.07763493061065674,
0.06835237890481949,
0.15718825161457062
],
[
0.07034187763929367,
0.07114755362272263,
0.1053902879357338
],
[
0.08320111036300659,
3.674879550933838,
-2.690727472305298
],
[
0.1497548520565033,
3.695608139038086,
-2.9003567695617676
],
[
0.1004355177283287,
-0.11622686684131622,
-0.06405484676361084
],
[
-0.01819371059536934,
-0.025818729773163795,
0.009307189844548702
],
[
-10.50692081451416,
10.683176040649414,
-0.0077738999389112
],
[
-10.260854721069336,
10.159136772155762,
-0.21087053418159485
],
[
-3.9168052673339844,
-0.14693786203861237,
2.7929112911224365
],
[
-3.5457499027252197,
-0.08587255328893661,
2.6656997203826904
],
[
3.7738823890686035,
0.04121221974492073,
-2.611287832260132
],
[
3.6478893756866455,
0.27000653743743896,
-2.8388586044311523
],
[
10.793392181396484,
-10.41839599609375,
-0.13957029581069946
],
[
10.129108428955078,
-10.35059642791748,
-0.22966423630714417
],
[
-0.11156033724546432,
0.08760526776313782,
-0.027516819536685944
],
[
-0.07050932943820953,
-0.04468972980976105,
-0.032401010394096375
],
[
-0.21925659477710724,
-3.7116811275482178,
2.6531455516815186
],
[
-0.05835912004113197,
-3.69364857673645,
2.7292349338531494
],
[
1.640148639678955,
1.5630418062210083,
-4.447231769561768
],
[
1.4629172086715698,
1.4948798418045044,
-4.871774673461914
],
[
1.6661579608917236,
0.027753710746765137,
-2.583338737487793
],
[
1.617634892463684,
0.059037938714027405,
-2.8645291328430176
],
[
0.001955919899046421,
1.5862178802490234,
-2.411017417907715
],
[
0.07681550830602646,
1.6656132936477661,
-2.942972421646118
],
[
0.08663356304168701,
0.08366791158914566,
-0.038047000765800476
],
[
0.05742583051323891,
0.08822844922542572,
-0.1628880649805069
],
[
-0.08013524115085602,
-0.0765838623046875,
0.21641124784946442
],
[
-0.26265013217926025,
-0.24787892401218414,
0.8416227102279663
],
[
0.008383650332689285,
-1.6277061700820923,
2.7541427612304688
],
[
-0.13861367106437683,
-1.4542722702026367,
3.2587103843688965
],
[
-1.5949513912200928,
0.02009890042245388,
2.5819342136383057
],
[
-1.3879780769348145,
-0.11910106986761093,
3.229436159133911
],
[
-1.6978189945220947,
-1.649294376373291,
4.713667869567871
],
[
-1.4290032386779785,
-1.4398066997528076,
4.9805192947387695
]
]
| null | [
[
148.28158569335938,
-32.480865478515625,
-0.009957999922335148
],
[
-32.480865478515625,
148.74703979492188,
0.1737149953842163
],
[
-0.009957999922335148,
0.1737149953842163,
165.16192626953125
]
]
| true | null | null | -174.138092 | null | 4.558552 | 15.384534 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:29:00 | 9568539411039975613539769775480467151378677362151616306149566624888144986093454965776812121754183035169081911314414744082081545673051431621344982309230941 | PO_9568539411039975613539769 | {"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 | 3637423705077484830496419331541037443199575512105057325635570254560644890552543397420762375144817908981588225821504319782397944129097079083426660146791868 | CO_3637423705077484830496419 | 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,
10.50121784210205,
0
],
[
0,
0,
8.077859878540039
]
]
| [
[
0.1733590066432953,
8.698883056640625,
6.154319763183594
],
[
6.805071830749512,
8.686135292053223,
0.5587120056152344
],
[
3.726793050765991,
8.2355375289917,
0.8136590123176575
],
[
4.298511981964111,
0.41161298751831055,
4.703423023223877
],
[
5.143035888671875,
2.187761068344116,
7.0518670082092285
],
[
0.9065859913825989,
3.348491907119751,
3.930048942565918
],
[
2.715672016143799,
3.289307117462158,
7.808899879455566
],
[
3.5085220336914062,
3.379512071609497,
5.128091812133789
],
[
2.7727010250091553,
1.7413330078125,
2.800877094268799
],
[
1.9651410579681396,
1.0118329524993896,
5.63079309463501
],
[
7.52044677734375,
5.781173229217529,
3.849375009536743
],
[
0.149275004863739,
4.265973091125488,
6.910099983215332
],
[
2.7057440280914307,
6.410594940185547,
2.4350950717926025
],
[
2.8618080615997314,
0.17938899993896484,
0.2707059979438782
],
[
4.84734582901001,
6.9982218742370605,
3.968498945236206
],
[
5.913801193237305,
9.574978828430176,
6.340271949768066
],
[
2.087238073348999,
5.775354862213135,
5.340603828430176
],
[
0.9635679721832275,
7.162135124206543,
0.09375700354576111
],
[
6.7972612380981445,
2.4807240962982178,
2.124566078186035
],
[
7.789068222045898,
1.7164770364761353,
7.797897815704346
],
[
5.414089202880859,
0.12826499342918396,
2.464998960494995
],
[
0.5933380126953125,
0.2351280003786087,
2.1110761165618896
],
[
0.8487079739570618,
4.5197978019714355,
1.5568219423294067
],
[
6.379214763641357,
4.942913055419922,
0.2342980057001114
],
[
7.440573215484619,
8.565506935119629,
3.328845977783203
],
[
7.204037189483643,
1.0696860551834106,
4.768482208251953
],
[
3.9630789756774902,
5.867650032043457,
7.749083042144775
],
[
3.1186270713806152,
8.684591293334961,
6.255503177642822
],
[
6.410170078277588,
3.6373488903045654,
5.010196208953857
],
[
4.609453201293945,
4.684351921081543,
2.773590087890625
],
[
6.733526229858398,
6.283761024475098,
6.294373989105225
],
[
2.879991054534912,
9.485980987548828,
2.9869179725646973
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2930810559163738006410056799576285562164216916894676619128943960845930837077038166485071269613399764692002858501046759901235112804919778357393507126596351 | 1 | VASP | DFT-PBE | null | [
[
1.0190664529800415,
0.06375192105770111,
-0.5790196061134338
],
[
-0.12623749673366547,
-0.020771360024809837,
0.4877896308898926
],
[
0.6913418173789978,
0.21337898075580597,
-0.20997194945812225
],
[
0.29368123412132263,
0.22400818765163422,
0.940689206123352
],
[
0.055067889392375946,
-0.34987473487854004,
0.18535979092121124
],
[
-0.08091592788696289,
-0.15062911808490753,
0.43606677651405334
],
[
-0.24762089550495148,
-0.1478901207447052,
0.23615635931491852
],
[
0.22397750616073608,
-0.03948843106627464,
-0.29813891649246216
],
[
0.4182264804840088,
0.6264362931251526,
-0.4005205035209656
],
[
-0.8030335903167725,
0.052865009754896164,
0.5199705362319946
],
[
0.25770407915115356,
0.3085114061832428,
-0.7605040073394775
],
[
2.018084764480591,
-0.5028253793716431,
-0.6905443668365479
],
[
-0.8756353259086609,
0.20627936720848083,
-0.00018771999748423696
],
[
-0.13385061919689178,
0.7178286910057068,
-0.10575529932975769
],
[
0.3158283531665802,
0.8531931042671204,
0.7099233865737915
],
[
-0.9940893054008484,
0.3139186203479767,
-0.03948165103793144
],
[
0.029692480340600014,
0.27089065313339233,
0.18040214478969574
],
[
0.3273424804210663,
-0.5803174376487732,
0.3051423728466034
],
[
-0.2677117884159088,
0.3662492632865906,
0.261640727519989
],
[
0.3354153335094452,
-0.5373561978340149,
-0.22231513261795044
],
[
0.4258969724178314,
-0.29827266931533813,
-1.0094059705734253
],
[
-0.4910900890827179,
0.0651155486702919,
-0.15786144137382507
],
[
0.03231794014573097,
0.08602164685726166,
-0.34488242864608765
],
[
-1.0771241188049316,
-0.6027874946594238,
2.3315393924713135
],
[
-0.11669374257326126,
0.0007314900285564363,
0.17962977290153503
],
[
0.2810112237930298,
-0.4681467115879059,
-0.10297352820634842
],
[
-0.28966808319091797,
-0.14222174882888794,
-0.34748005867004395
],
[
-0.16819730401039124,
-0.10098885744810104,
-0.409255713224411
],
[
-0.733686089515686,
-0.023338450118899345,
-0.3092018961906433
],
[
0.6740313172340393,
-1.1700676679611206,
-0.41595399379730225
],
[
-0.6079816222190857,
1.4318748712539673,
-0.6243283152580261
],
[
-0.3851051926612854,
-0.6660815477371216,
0.253417432308197
]
]
| null | [
[
-18.62053680419922,
-4.794092178344727,
-2.210020065307617
],
[
-4.794092178344727,
-19.74405288696289,
-1.0756410360336304
],
[
-2.210020065307617,
-1.0756410360336304,
-16.82316780090332
]
]
| true | null | null | -109.100067 | null | 0.845443 | 2.63811 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:15:24 | 7166200192027247223096171332779426547432309529895812881780209260894184466400446195988059724428661463396797546322939721145034769305317395116497346544227927 | PO_7166200192027247223096171 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter1_0_mp-134_elastic_B222_dist03_2_3"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 1478617883835305595771558561375525232613680808356874595100659674701426054985545648516957673951650041064467380221036645731038889751260215976738464482170488 | CO_1478617883835305595771558 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
10.50121784210205,
0,
0
],
[
0,
8.077859878540039,
0
],
[
0,
0,
8.077859878540039
]
]
| [
[
0.209866002202034,
0.0816200003027916,
0.04015899822115898
],
[
10.436835289001465,
0.06303499639034271,
4.10727596282959
],
[
0.057489000260829926,
4.250923156738281,
0.030525000765919685
],
[
10.448362350463867,
4.192133903503418,
4.230020999908447
],
[
4.0003838539123535,
0.05813800171017647,
8.067227363586426
],
[
4.194139003753662,
0.04830000177025795,
4.045575141906738
],
[
3.934765100479126,
4.077486038208008,
0.0149940000846982
],
[
4.151895046234131,
4.017451763153076,
4.092304229736328
],
[
10.478952407836914,
2.045954942703247,
2.200489044189453
],
[
10.434272766113281,
1.9833099842071533,
6.380619049072266
],
[
0.16384999454021454,
6.099884033203125,
2.0766921043395996
],
[
0.061535000801086426,
6.181937217712402,
6.149731159210205
],
[
4.0395708084106445,
2.0288259983062744,
1.986935019493103
],
[
4.153651237487793,
2.0162510871887207,
6.157132148742676
],
[
4.107199192047119,
6.105678081512451,
1.9962209463119507
],
[
4.142096996307373,
6.076696872711182,
6.000576019287109
],
[
2.0080039501190186,
8.048868179321289,
2.1925249099731445
],
[
2.0026469230651855,
0.05273900181055069,
6.017638206481934
],
[
1.9544190168380737,
4.128211975097656,
2.0865159034729004
],
[
2.061753034591675,
4.0111188888549805,
6.091765880584717
],
[
6.137979030609131,
0.11450300365686417,
2.042404890060425
],
[
6.101928234100342,
0.11713799834251404,
6.111766815185547
],
[
6.226178169250488,
4.126392841339111,
1.9066020250320435
],
[
6.1706061363220215,
4.116720199584961,
6.1580891609191895
],
[
1.9805070161819458,
2.0306949615478516,
0.19558200240135193
],
[
2.1307129859924316,
2.158128023147583,
4.086057186126709
],
[
2.049168109893799,
6.083104133605957,
0.0010349999647587538
],
[
2.2241199016571045,
6.133001804351807,
3.9679501056671143
],
[
6.17014217376709,
2.217228889465332,
0.05984000116586685
],
[
6.130374908447266,
2.015873908996582,
4.119437217712402
],
[
5.986713886260986,
6.091174125671387,
0.11213699728250504
],
[
6.137523174285889,
5.949370861053467,
4.137448787689209
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10965672095651929986960555701183997532280418101700685851237549681315922302692139385142925742257113993526393682427204733717406480675353117869952642715458043 | 1 | VASP | DFT-PBE | null | [
[
-0.5523557662963867,
-0.5380974411964417,
0.5590552091598511
],
[
0.032342180609703064,
-0.060658931732177734,
0.12233663350343704
],
[
-0.3236198425292969,
-0.48952093720436096,
0.011581930331885815
],
[
0.09709794074296951,
-0.2569507658481598,
-0.15139636397361755
],
[
0.11062158644199371,
-0.1210305467247963,
0.18138431012630463
],
[
-0.2610563635826111,
-0.08479031175374985,
0.03229261934757233
],
[
0.33769264817237854,
-0.08426593989133835,
0.10260608792304993
],
[
-0.06714209914207458,
0.047846030443906784,
-0.29387032985687256
],
[
-0.03715033829212189,
0.22959883511066437,
-0.009634030051529408
],
[
-0.05931895971298218,
0.5539947748184204,
-0.6613448262214661
],
[
-0.6770294904708862,
0.18408392369747162,
0.14548596739768982
],
[
-0.14219960570335388,
-0.03883558139204979,
-0.287481427192688
],
[
0.18599988520145416,
0.1652253270149231,
0.18596558272838593
],
[
-0.41757819056510925,
0.2558670938014984,
-0.17040053009986877
],
[
-0.05851931869983673,
-0.06637965142726898,
0.2517397701740265
],
[
-0.3290354013442993,
0.1162978783249855,
0.37678414583206177
],
[
0.3418263792991638,
0.6141579151153564,
-0.3806574046611786
],
[
0.477261483669281,
0.11020509153604507,
-0.07693885266780853
],
[
0.44689375162124634,
-0.3820570111274719,
0.09045342355966568
],
[
-0.03313678130507469,
0.1570264846086502,
0.034661680459976196
],
[
0.04037461057305336,
-0.13204312324523926,
-0.14225634932518005
],
[
0.2633480727672577,
-0.35972440242767334,
0.16283254325389862
],
[
-0.17038965225219727,
-0.1053052470088005,
0.626754641532898
],
[
0.050860270857810974,
-0.15136827528476715,
0.022125009447336197
],
[
0.2761995196342468,
0.3353506922721863,
-0.2796229124069214
],
[
-0.30457761883735657,
-0.3950103521347046,
0.06677096337080002
],
[
0.4153255820274353,
0.22683122754096985,
-0.08750679343938828
],
[
-0.3707443177700043,
-0.31444910168647766,
0.6973782181739807
],
[
-0.01863563060760498,
-0.4078497588634491,
-0.05102844163775444
],
[
0.1959981918334961,
0.24875886738300323,
-0.15851178765296936
],
[
0.29996204376220703,
0.40796980261802673,
-0.507964551448822
],
[
0.2506881356239319,
0.33517056703567505,
-0.4116089642047882
]
]
| null | [
[
-3.648145914077759,
0.3825879991054535,
0.525164008140564
],
[
0.3825879991054535,
-6.691929817199707,
-1.2082500457763672
],
[
0.525164008140564,
-1.2082500457763672,
-7.045663833618164
]
]
| true | null | null | -111.665085 | null | 0.465514 | 0.952464 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:28:54 | 1314646875905061876837297163132988446360176269145670083117721338969161796930511259511619414982059781637412835954726495556989292794036597371344444432889979 | PO_1314646875905061876837297 | {"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 | 4934225881203004003984904247177408344761913546554893116486548101697046645026967541466473488397868628105160527622971756662654119894142866207209505473125715 | CO_4934225881203004003984904 | 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
]
]
| [
[
2.6715869903564453,
6.142516136169434,
1.9187519550323486
],
[
7.017101764678955,
3.249598979949951,
21.918363571166992
],
[
0.724012017250061,
4.867844104766846,
0.6804609894752502
],
[
5.3922200202941895,
0.4504300057888031,
13.605352401733398
],
[
6.405459880828857,
3.145266056060791,
5.136855125427246
],
[
4.72868013381958,
5.722184181213379,
12.570161819458008
],
[
4.698246002197266,
5.240952014923096,
0.2635450065135956
],
[
2.8744289875030518,
1.9294400215148926,
12.682690620422363
],
[
-0.9269840121269226,
3.4460690021514893,
2.206041097640991
],
[
5.480582237243652,
1.7339969873428345,
8.718486785888672
],
[
-0.8397459983825684,
5.701340198516846,
3.558556079864502
],
[
-0.44188499450683594,
6.60902214050293,
18.395732879638672
],
[
5.238161087036133,
0.7415599822998047,
6.14931583404541
],
[
5.050614833831787,
3.9502079486846924,
15.0848388671875
],
[
6.016993045806885,
5.200010776519775,
17.19082260131836
],
[
1.1243480443954468,
1.7517670392990112,
18.83970832824707
],
[
1.319370985031128,
4.110095024108887,
3.526395082473755
],
[
-0.6413059830665588,
2.259363889694214,
12.659666061401367
],
[
1.861415982246399,
2.87310791015625,
21.503183364868164
],
[
5.252538204193115,
7.070271968841553,
15.079713821411133
],
[
3.753143072128296,
0.2509799897670746,
20.309612274169922
],
[
2.9316840171813965,
7.267859935760498,
10.76955509185791
],
[
3.968467950820923,
2.747257947921753,
19.31817054748535
],
[
4.967246055603027,
3.047132968902588,
11.073047637939453
],
[
5.4652299880981445,
5.023810863494873,
7.8047637939453125
],
[
2.35343599319458,
3.623522996902466,
17.038753509521484
],
[
0.7412809729576111,
1.6368910074234009,
5.463993072509766
],
[
0.30313000082969666,
2.4090709686279297,
0.05094999819993973
],
[
3.390399932861328,
2.7379839420318604,
4.762824058532715
],
[
7.387535095214844,
2.4853029251098633,
15.637231826782227
],
[
0.7009789943695068,
6.406796932220459,
8.435271263122559
],
[
1.2976289987564087,
4.597196102142334,
19.393314361572266
],
[
-0.6389840245246887,
4.9245147705078125,
13.921348571777344
],
[
2.165416955947876,
5.743791103363037,
22.203832626342773
],
[
3.352592945098877,
6.368786811828613,
8.24898624420166
],
[
5.502685070037842,
2.7354838848114014,
0.5109570026397705
],
[
-0.1172500029206276,
2.161850929260254,
10.0798978805542
],
[
3.2803730964660645,
6.142168998718262,
16.801687240600586
],
[
1.8853319883346558,
0.4088039994239807,
10.465045928955078
],
[
1.214455008506775,
1.9023799896240234,
14.764657974243164
],
[
1.858618974685669,
0.9688469767570496,
3.058206081390381
],
[
6.648827075958252,
0.6446660161018372,
23.35279083251953
],
[
-1.1325730085372925,
4.981965065002441,
11.053364753723145
],
[
4.540588855743408,
1.98642098903656,
22.214231491088867
],
[
3.302954912185669,
3.5252459049224854,
8.784890174865723
],
[
2.6234068870544434,
0.5502709746360779,
22.866973876953125
],
[
4.872156143188477,
4.254349231719971,
2.8346340656280518
],
[
6.740861892700195,
3.3631839752197266,
19.169593811035156
],
[
2.4317989349365234,
4.36432409286499,
11.338857650756836
],
[
-0.8822510242462158,
5.943258762359619,
21.028806686401367
],
[
0.25989699363708496,
6.922491073608398,
5.966670989990234
],
[
4.428215026855469,
5.260187149047852,
20.173860549926758
],
[
1.7543540000915527,
1.5132770538330078,
8.132519721984863
],
[
7.301629066467285,
0.004126000218093395,
18.388057708740234
],
[
4.721816062927246,
5.387909889221191,
5.208481788635254
],
[
2.6923320293426514,
3.373363971710205,
24.068864822387695
],
[
2.494115114212036,
4.7260589599609375,
13.930013656616211
],
[
1.6027519702911377,
0.15121300518512726,
0.6387720108032227
],
[
7.728631973266602,
0.20323100686073303,
7.458165168762207
],
[
-0.24796299636363983,
3.3350820541381836,
7.601914882659912
],
[
0.7539910078048706,
7.248987197875977,
14.98815631866455
],
[
4.899184226989746,
7.175065994262695,
3.1353299617767334
],
[
1.1398459672927856,
6.322597980499268,
12.431612014770508
],
[
2.116020917892456,
4.605420112609863,
6.196035861968994
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9485175500305302588909857520475149993318546902669535076896790238891421236997791907562023203112726459328410838536578202326109285303340857448074792070693861 | 1 | VASP | DFT-PBE | null | [
[
0.28219157457351685,
-0.020113149657845497,
0.3281448781490326
],
[
0.22537483274936676,
-0.041504520922899246,
0.1942724585533142
],
[
0.040756210684776306,
1.0990170240402222,
-0.10671401768922806
],
[
0.012266140431165695,
0.24740490317344666,
-0.17834389209747314
],
[
0.12449163943529129,
-0.005937580019235611,
0.06261848658323288
],
[
0.26885223388671875,
-0.06971792131662369,
-0.0066976398229599
],
[
-0.04971285164356232,
0.5731044411659241,
-0.2948748767375946
],
[
0.21577821671962738,
-0.26976996660232544,
-0.12133338302373886
],
[
0.25853195786476135,
-0.5729860067367554,
0.6161606311798096
],
[
0.20375187695026398,
0.03928694874048233,
-0.029239069670438766
],
[
-0.4036307632923126,
0.6242286562919617,
0.28743794560432434
],
[
0.46967387199401855,
0.38746634125709534,
0.1650080382823944
],
[
-0.14521436393260956,
-0.08317694067955017,
-0.26488110423088074
],
[
-0.30011168122291565,
0.015463399700820446,
-0.41391149163246155
],
[
-0.21285055577754974,
-0.3739912807941437,
-0.06632228940725327
],
[
0.18155507743358612,
0.34166261553764343,
0.16953082382678986
],
[
0.4248376190662384,
-0.11726956069469452,
-0.015649860724806786
],
[
-0.23662212491035461,
0.1211761012673378,
0.2725915312767029
],
[
-0.18691426515579224,
0.01426072046160698,
-0.2708424925804138
],
[
0.42504939436912537,
0.033539239317178726,
-0.0724576935172081
],
[
-0.3622826337814331,
-0.5784874558448792,
-0.38667699694633484
],
[
0.23239250481128693,
0.34204918146133423,
-0.04941942170262337
],
[
-0.20875829458236694,
0.016270030289888382,
-0.03403998166322708
],
[
0.14237000048160553,
-0.09645289927721024,
0.32221248745918274
],
[
1.153125524520874,
-0.8431071639060974,
-0.09680472314357758
],
[
0.02815541997551918,
-0.32369932532310486,
-0.2890065312385559
],
[
-0.2075999677181244,
0.29960501194000244,
-0.08566291630268097
],
[
-0.6960319876670837,
-0.6513299345970154,
-0.5367335677146912
],
[
0.4058404564857483,
-0.410326212644577,
-0.040988799184560776
],
[
-2.3021082878112793,
0.6277943849563599,
0.8802958726882935
],
[
-0.31589460372924805,
-0.3548648953437805,
0.6096572875976562
],
[
0.025573529303073883,
0.2049282342195511,
0.2310139536857605
],
[
-0.3664890229701996,
0.011464440263807774,
0.18829697370529175
],
[
0.04734965041279793,
-0.15063805878162384,
-0.17938171327114105
],
[
-0.6024810671806335,
0.03579485043883324,
0.11677590012550354
],
[
-0.2694472074508667,
-0.5614699125289917,
-0.9798029065132141
],
[
-0.40784648060798645,
0.3002702593803406,
-0.183894544839859
],
[
-0.33067187666893005,
-0.02772108092904091,
-0.1452857106924057
],
[
0.2931700348854065,
-0.6031972169876099,
0.8909209370613098
],
[
2.129992723464966,
-0.4702605903148651,
-0.44067707657814026
],
[
-0.1365422159433365,
0.2147359848022461,
0.5721897482872009
],
[
0.1403256207704544,
0.023588310927152634,
0.4311411380767822
],
[
0.1845703274011612,
-0.0066863298416137695,
0.005228850059211254
],
[
0.8372740149497986,
1.0127063989639282,
-0.1323227733373642
],
[
0.11018697172403336,
0.3633043169975281,
0.0904955267906189
],
[
-0.9314629435539246,
-0.9897075295448303,
0.32361629605293274
],
[
-0.4111790060997009,
-0.15092015266418457,
-0.1478559523820877
],
[
0.26557332277297974,
-0.060415711253881454,
-0.1563338041305542
],
[
0.2668288052082062,
-0.416326105594635,
-0.9590556621551514
],
[
0.11156511306762695,
-0.12480270862579346,
0.1760692447423935
],
[
-0.11420124024152756,
0.22397059202194214,
-0.8767260313034058
],
[
0.010446250438690186,
0.34405532479286194,
0.030126700177788734
],
[
0.42096152901649475,
-0.08857151120901108,
-0.7402114868164062
],
[
-0.06653252243995667,
0.09949248284101486,
0.06428775936365128
],
[
-0.1461087018251419,
0.35936227440834045,
0.5325927734375
],
[
0.5270226001739502,
0.21792325377464294,
-0.07352250069379807
],
[
0.36851322650909424,
-0.7015945315361023,
1.3039864301681519
],
[
0.1115056499838829,
-0.7422618865966797,
-0.5044043064117432
],
[
0.03164941817522049,
-0.013153639622032642,
-0.15588052570819855
],
[
-0.3273630440235138,
0.5182822942733765,
-0.09381072223186493
],
[
-0.03494168072938919,
0.005867740139365196,
0.18427371978759766
],
[
0.14223043620586395,
0.1641571819782257,
-0.06393922120332718
],
[
-1.0227428674697876,
0.8817735314369202,
-0.36021795868873596
],
[
-0.32401958107948303,
0.15648241341114044,
0.5050143003463745
]
]
| null | [
[
-46.84548568725586,
-0.9631159901618958,
-3.583159923553467
],
[
-0.9631159901618958,
-51.12046432495117,
2.153656005859375
],
[
-3.583159923553467,
2.153656005859375,
-43.64214324951172
]
]
| true | null | null | -211.260132 | null | 0.639698 | 2.543374 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:00:40 | 11907261756273400484679759403792044345098621133178637895608540351504052984179046876457068356549293025244845609275533185858956720568009214483249234658953569 | PO_1190726175627340048467975 | {"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_1"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 9291018142831635326515239659691132327878519806696434438561086070352694052403596724421210632980569523251208300121887658267640220629333007777407138135305476 | CO_9291018142831635326515239 | 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
],
[
6.75915002822876,
0,
22.530500411987305
]
]
| [
[
7.187010765075684,
1.9728330373764038,
3.115696907043457
],
[
7.194163799285889,
1.9713560342788696,
15.487021446228027
],
[
7.217834949493408,
5.8647871017456055,
3.1043589115142822
],
[
7.225078105926514,
5.863996982574463,
15.474416732788086
],
[
3.934077024459839,
1.9712940454483032,
3.103631019592285
],
[
11.117816925048828,
1.9723889827728271,
15.473787307739258
],
[
3.934938907623291,
5.895891189575195,
3.090764045715332
],
[
11.115850448608398,
5.894790172576904,
15.461650848388672
],
[
1.9747569561004639,
0.024427000433206558,
3.117042064666748
],
[
9.146377563476562,
0.016177000477910042,
15.487053871154785
],
[
1.9717119932174683,
3.941196918487549,
3.09722900390625
],
[
9.147649765014648,
3.9424750804901123,
15.4739990234375
],
[
5.867311954498291,
0.055647000670433044,
3.1041619777679443
],
[
5.8638811111450195,
0.049789998680353165,
15.474027633666992
],
[
5.896221160888672,
3.940885066986084,
3.0842130184173584
],
[
5.894735813140869,
3.9431209564208984,
15.462026596069336
],
[
1.5154860019683838,
1.9711799621582031,
1.6328539848327637
],
[
9.145859718322754,
1.9695450067520142,
13.654523849487305
],
[
1.5101029872894287,
5.8975749015808105,
1.6152780055999756
],
[
9.147162437438965,
5.9044060707092285,
13.64258861541748
],
[
5.4358439445495605,
1.9712090492248535,
1.6237950325012207
],
[
5.905180931091309,
1.9718010425567627,
13.6419095993042
],
[
5.434060096740723,
5.897953033447266,
1.6075409650802612
],
[
5.905378818511963,
5.906787872314453,
13.63254165649414
],
[
7.181326866149902,
0.008502000011503696,
4.936657905578613
],
[
7.18315315246582,
0.008345999754965305,
17.314071655273438
],
[
7.1835408210754395,
3.942888021469116,
4.928036212921143
],
[
7.183338165283203,
3.942584991455078,
17.306259155273438
],
[
3.942768096923828,
0.008425000123679638,
4.928032875061035
],
[
11.117193222045898,
0.008183999918401241,
17.306621551513672
],
[
3.9427340030670166,
3.9422929286956787,
4.915678977966309
],
[
11.11833381652832,
3.943079948425293,
17.29448699951172
],
[
9.1470308303833,
0.019519999623298645,
9.271957397460938
],
[
9.143692016601562,
0.024689000099897385,
21.6407527923584
],
[
9.146321296691895,
3.9431440830230713,
9.285845756530762
],
[
9.147515296936035,
3.940548896789551,
21.66223907470703
],
[
5.863658905029297,
0.04993800073862076,
9.28529167175293
],
[
13.036377906799316,
0.05604799836874008,
21.656511306762695
],
[
5.896737098693848,
3.941528081893921,
9.297682762145996
],
[
13.069997787475586,
3.940335988998413,
21.674806594848633
],
[
7.192951202392578,
1.972406029701233,
9.271096229553223
],
[
7.213168144226074,
1.971498966217041,
21.613754272460938
],
[
7.224082946777344,
5.863171100616455,
9.28585433959961
],
[
7.243415832519531,
5.8632121086120605,
21.628742218017578
],
[
3.9433250427246094,
1.9717199802398682,
9.284562110900879
],
[
11.124390602111816,
1.97222900390625,
21.65646743774414
],
[
3.942080020904541,
5.895618915557861,
9.298178672790527
],
[
11.122236251831055,
5.897128105163574,
21.667842864990234
],
[
7.182407855987549,
0.008143999613821507,
7.444615840911865
],
[
7.182472229003906,
0.006570000201463699,
19.82039451599121
],
[
7.1829118728637695,
3.941699981689453,
7.452149868011475
],
[
7.183560848236084,
3.9432930946350098,
19.83023452758789
],
[
3.94223690032959,
0.0073449998162686825,
7.451556205749512
],
[
11.116628646850586,
0.008167999796569347,
19.83087730407715
],
[
3.9422590732574463,
3.9431850910186768,
7.464375972747803
],
[
11.117873191833496,
3.9423270225524902,
19.843151092529297
],
[
9.146788597106934,
1.9720250368118286,
11.104783058166504
],
[
2.853193998336792,
1.9710220098495483,
0.5981559753417969
],
[
9.146395683288574,
5.905763149261475,
11.1161470413208
],
[
2.85799503326416,
5.898220062255859,
0.6174880266189575
],
[
5.906394004821777,
1.9702509641647339,
11.117365837097168
],
[
6.764988899230957,
1.971904993057251,
0.6272760033607483
],
[
5.905521869659424,
5.905579090118408,
11.124930381774902
],
[
6.770512104034424,
5.899042129516602,
0.6418960094451904
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6766188593256663111184803551305207528109498546460554670537892391706131999284508917660001011488697235690671310502118015918997366820899675741411549129319255 | 1 | VASP | DFT-PBE | null | [
[
0.42330190539360046,
0.34119459986686707,
5.406392574310303
],
[
3.5638206005096436,
0.2535023093223572,
2.4066011905670166
],
[
4.531604766845703,
-7.77333927154541,
3.258399486541748
],
[
7.71876335144043,
-7.743398189544678,
-0.06141522154211998
],
[
-3.747636079788208,
0.17212316393852234,
3.7485969066619873
],
[
-0.15584127604961395,
0.13917821645736694,
0.008196990005671978
],
[
-3.372180938720703,
-3.538081645965576,
1.1626487970352173
],
[
-0.21491867303848267,
-3.568208932876587,
-2.4371447563171387
],
[
1.4142425060272217,
5.432596683502197,
5.340195178985596
],
[
0.24717383086681366,
3.5951321125030518,
2.3916738033294678
],
[
0.21251387894153595,
-0.1581289917230606,
0.7973717451095581
],
[
0.1514846533536911,
-0.1563614159822464,
-0.025502560660243034
],
[
-6.756850719451904,
9.541763305664062,
3.012141466140747
],
[
-7.759379863739014,
7.721672534942627,
-0.038442738354206085
],
[
-3.5385496616363525,
-0.26837658882141113,
-1.5456085205078125
],
[
-3.5803983211517334,
-0.2550135850906372,
-2.472393274307251
],
[
-9.215295791625977,
0.07303936779499054,
9.893752098083496
],
[
-0.06534642726182938,
-0.07328557968139648,
-0.15273532271385193
],
[
-10.885757446289062,
-3.5632681846618652,
5.496325492858887
],
[
-0.0009133900166489184,
-1.463835597038269,
-2.2786970138549805
],
[
-16.513568878173828,
0.1757146716117859,
7.434581756591797
],
[
-1.4596045017242432,
0.011476250365376472,
-2.2297985553741455
],
[
-18.00950050354004,
-3.4620702266693115,
4.019693374633789
],
[
-1.341810941696167,
-1.3590638637542725,
-3.596181631088257
],
[
1.4196581840515137,
1.3258105516433716,
4.087193965911865
],
[
1.3805427551269531,
1.3808470964431763,
3.5768942832946777
],
[
1.4562156200408936,
0.07685144990682602,
2.4494283199310303
],
[
1.4855809211730957,
-0.042520180344581604,
2.221897840499878
],
[
0.03144003823399544,
1.56830894947052,
2.4834675788879395
],
[
0.016473490744829178,
1.4718533754348755,
2.1875505447387695
],
[
0.033530499786138535,
0.044989198446273804,
0.19548824429512024
],
[
0.11519166827201843,
0.06402754038572311,
0.12159311771392822
],
[
0.2201155573129654,
3.5615549087524414,
-2.4292824268341064
],
[
-0.711068868637085,
5.421962738037109,
-5.292445659637451
],
[
0.15929065644741058,
-0.15708275139331818,
0.0003403100126888603
],
[
0.2648811340332031,
-0.13908244669437408,
-0.7870242595672607
],
[
-7.725505352020264,
7.744202613830566,
0.059690188616514206
],
[
-8.272202491760254,
8.84616756439209,
-2.0377261638641357
],
[
-3.5993001461029053,
-0.23165439069271088,
2.4962382316589355
],
[
-3.475370168685913,
-0.27039358019828796,
1.8623894453048706
],
[
3.5718142986297607,
0.21555523574352264,
-2.400041103363037
],
[
9.776285171508789,
0.32852980494499207,
-14.140220642089844
],
[
7.764606952667236,
-7.710398197174072,
0.035623371601104736
],
[
13.131028175354004,
-7.76541805267334,
-11.006694793701172
],
[
-0.16141057014465332,
0.15842461585998535,
-0.023359499871730804
],
[
3.2569236755371094,
0.19402633607387543,
-3.6623857021331787
],
[
-0.24085301160812378,
-3.585230827331543,
2.4330599308013916
],
[
2.67826771736145,
-3.5434274673461914,
-1.1792539358139038
],
[
1.3729894161224365,
1.373956322669983,
-3.528377056121826
],
[
1.4032915830612183,
1.472000241279602,
-4.35330867767334
],
[
1.441556453704834,
-0.027446210384368896,
-2.1923346519470215
],
[
1.5808159112930298,
0.022501399740576744,
-2.616076946258545
],
[
-0.058447301387786865,
1.4639432430267334,
-2.1757402420043945
],
[
-0.03926035016775131,
1.4807074069976807,
-2.4758877754211426
],
[
0.027228709310293198,
0.06232636049389839,
-0.1121910884976387
],
[
0.06495226919651031,
0.11065617948770523,
-0.17990490794181824
],
[
-0.08433058112859726,
-0.07366055250167847,
0.14776824414730072
],
[
13.05936336517334,
0.07934743165969849,
-7.938872337341309
],
[
-0.007954560220241547,
-1.4597394466400146,
2.2591397762298584
],
[
15.31232738494873,
-3.5424225330352783,
-3.8475918769836426
],
[
-1.440003752708435,
0.006553269922733307,
2.2381458282470703
],
[
6.427960395812988,
0.15836578607559204,
-1.008287787437439
],
[
-1.353813886642456,
-1.3651727437973022,
3.6539828777313232
],
[
8.071736335754395,
-2.794898748397827,
1.33877432346344
]
]
| null | [
[
310.05023193359375,
-20.363832473754883,
-105.38067626953125
],
[
-20.363832473754883,
173.06907653808594,
0.9155970215797424
],
[
-105.38067626953125,
0.9155970215797424,
287.4615478515625
]
]
| true | null | null | -139.73114 | null | 5.763157 | 18.811511 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:07:20 | 409119111915212087424331780977034649756283939756530173331949987417310827335100304726882971648608961507599882779574278361881286502080710780201137571541979 | PO_4091191119152120874243317 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter0_T240_8_mp-1239196_elastic_13"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 4750385406091531456064837353367035567007026532563935632565185412913635549457886712505594069435758173101565913804096375848194540324704525052181340705269864 | CO_4750385406091531456064837 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
7.0392560958862305,
0,
0
],
[
2.3193600177764893,
5.222423076629639,
0
],
[
0,
0,
18.593969345092773
]
]
| [
[
1.8236490488052368,
2.752113103866577,
5.395356178283691
],
[
7.531785011291504,
1.1422330141067505,
13.876326560974121
],
[
5.012065887451172,
4.209716796875,
4.99091911315918
],
[
4.882815837860107,
2.3587279319763184,
13.604500770568848
],
[
4.666173934936523,
1.2519769668579102,
4.520546913146973
],
[
6.029177188873291,
4.770813941955566,
13.92864990234375
],
[
0.20353400707244873,
0.42323699593544006,
5.388848781585693
],
[
8.715441703796387,
3.7935791015625,
13.708459854125977
],
[
3.1879000663757324,
1.2844970226287842,
7.1636061668396
],
[
2.6305899620056152,
1.9044140577316284,
15.472061157226562
],
[
6.0705718994140625,
2.6202878952026367,
7.083280086517334
],
[
6.502565860748291,
3.021296977996826,
16.18363380432129
],
[
7.998865127563477,
4.780272006988525,
7.532230854034424
],
[
5.735620021820068,
0.3028610050678253,
15.906583786010742
],
[
3.706218957901001,
4.135234832763672,
7.519921779632568
],
[
3.9239890575408936,
4.381472110748291,
15.7025146484375
],
[
8.5625638961792,
3.623542070388794,
18.1490535736084
],
[
7.379197120666504,
1.1858559846878052,
9.312789916992188
],
[
4.090817928314209,
2.2912440299987793,
18.080961227416992
],
[
4.468777179718018,
2.3337700366973877,
9.523032188415527
],
[
5.121994972229004,
4.926734924316406,
18.128042221069336
],
[
5.825774192810059,
5.032933235168457,
9.574686050415039
],
[
7.1755499839782715,
1.1254479885101318,
0.06486500054597855
],
[
1.9666810035705566,
3.6826539039611816,
9.911888122558594
],
[
5.606608867645264,
3.1576859951019287,
1.8914899826049805
],
[
6.666812896728516,
2.9772040843963623,
11.480252265930176
],
[
2.858186960220337,
2.78132700920105,
2.5273849964141846
],
[
3.8896749019622803,
4.397599220275879,
11.784113883972168
],
[
1.778507947921753,
0.13015399873256683,
2.5250980854034424
],
[
2.691781997680664,
1.761064052581787,
11.900735855102539
],
[
4.503201007843018,
0.5812029838562012,
1.7311300039291382
],
[
5.570018768310547,
0.43761101365089417,
11.534527778625488
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8769104905450962739776420030368872621225925612914148162775361828652517042804037733143179697170526260369718781528711663816065028076828128167834039978399640 | 1 | VASP | DFT-PBE | null | [
[
0.04151048883795738,
0.32404130697250366,
-0.22595663368701935
],
[
-0.019793879240751266,
0.13314370810985565,
-0.26413285732269287
],
[
0.0021405299194157124,
0.025050509721040726,
-0.09751316159963608
],
[
-0.23918144404888153,
-0.35041722655296326,
0.2608923614025116
],
[
-0.10684915632009506,
0.08110565692186356,
0.14950373768806458
],
[
0.2866758406162262,
0.5752584934234619,
-0.2587015628814697
],
[
0.10357628762722015,
-0.06126987934112549,
-0.23929618299007416
],
[
-0.016430610790848732,
0.009200669825077057,
-0.19522692263126373
],
[
0.1829153150320053,
-0.3864190876483917,
0.07565426081418991
],
[
0.22444689273834229,
-0.34146976470947266,
0.429699182510376
],
[
0.19083958864212036,
-0.23829247057437897,
-0.06798259168863297
],
[
0.10035096108913422,
-0.09581296145915985,
0.1677839756011963
],
[
-0.3470219373703003,
0.12126815319061279,
-0.18517860770225525
],
[
-0.15673315525054932,
0.03674878925085068,
0.3331393301486969
],
[
-0.04402428865432739,
0.11439257860183716,
0.09835784882307053
],
[
-0.28083187341690063,
-0.03921141102910042,
0.06228014826774597
],
[
0.011664080433547497,
0.107322096824646,
0.02552790939807892
],
[
0.15345695614814758,
0.12265735119581223,
0.023414399474859238
],
[
0.011666709557175636,
-0.02272355929017067,
-0.1334371566772461
],
[
0.36338409781455994,
0.27145010232925415,
0.16085627675056458
],
[
0.0050567397847771645,
0.17397473752498627,
0.16885678470134735
],
[
-0.2990711033344269,
-0.3600364327430725,
0.019427990540862083
],
[
-0.14497870206832886,
-0.010408679954707623,
0.07715802639722824
],
[
-0.19134999811649323,
-0.21057114005088806,
-0.2362324744462967
],
[
0.22926053404808044,
-0.1722099632024765,
-0.2794017493724823
],
[
0.1588977873325348,
0.22922350466251373,
0.08287875354290009
],
[
-0.11750326305627823,
0.05682757869362831,
0.08947265893220901
],
[
0.09929466992616653,
0.1531209647655487,
0.0846085324883461
],
[
-0.30551281571388245,
0.2553136944770813,
-0.01447822991758585
],
[
-0.028133200481534004,
-0.23616814613342285,
-0.049520041793584824
],
[
0.23210428655147552,
-0.22816433012485504,
-0.21547889709472656
],
[
-0.0998145267367363,
-0.03690468892455101,
0.1530681997537613
]
]
| null | [
[
-30.114561080932617,
0.5835250020027161,
1.3324209451675415
],
[
0.5835250020027161,
-28.70930290222168,
-1.537093997001648
],
[
1.3324209451675415,
-1.537093997001648,
-30.305747985839844
]
]
| true | null | null | -112.037651 | null | 0.308653 | 0.692843 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:08:01 | 4921799614274774045245568175884196617796109646134359915671513229232902167355571373450779883772997759225992626751983966683642241739064389772584700789745610 | PO_4921799614274774045245568 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter1_1_mp-1183144_elastic_B222_dist03_2_7"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 2188150599697979847230360877420530737111640098820153315652870359195876771110034257585222249497141975176310504951873635003522351202929570625721570824454239 | CO_2188150599697979847230360 | 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
]
]
| [
[
-1.3346970081329346,
5.202523231506348,
4.663368225097656
],
[
1.2424579858779907,
0.2938759922981262,
13.954124450683594
],
[
0.292930006980896,
2.4632489681243896,
4.855852127075195
],
[
1.4653890132904053,
3.267263889312744,
13.809556007385254
],
[
1.7087329626083374,
5.227974891662598,
4.48189115524292
],
[
4.372372150421143,
0.19155600666999817,
13.880901336669922
],
[
3.1735219955444336,
2.4103410243988037,
4.8432087898254395
],
[
4.770486831665039,
2.9298529624938965,
13.620697021484375
],
[
1.1447089910507202,
0.7309200167655945,
7.110185146331787
],
[
1.324733018875122,
5.17358922958374,
16.233503341674805
],
[
1.757959008216858,
3.978501081466675,
7.072347164154053
],
[
3.646233081817627,
2.097450017929077,
16.228351593017578
],
[
3.997591972351074,
0.7460820078849792,
6.90723180770874
],
[
0.6669269800186157,
2.36771297454834,
16.14423370361328
],
[
4.937431812286377,
3.529797077178955,
7.102077960968018
],
[
4.528617858886719,
4.9443511962890625,
16.031442642211914
],
[
0.9172800183296204,
0.2590480148792267,
18.45566749572754
],
[
1.115138053894043,
5.478816032409668,
9.418534278869629
],
[
4.805882930755615,
3.1709680557250977,
0.14553800225257874
],
[
0.24885299801826477,
2.705509901046753,
9.41070556640625
],
[
1.716614007949829,
3.173682928085327,
0.12658299505710602
],
[
4.181396007537842,
5.37491512298584,
9.063482284545898
],
[
4.18446683883667,
0.0785060003399849,
0.07783400267362595
],
[
3.330734968185425,
2.6120541095733643,
9.264556884765625
],
[
2.3921570777893066,
1.1991699934005737,
2.281536102294922
],
[
2.573637008666992,
1.298656940460205,
11.612138748168945
],
[
0.12821899354457855,
4.305710792541504,
2.405111074447632
],
[
2.836656093597412,
4.229722023010254,
11.609814643859863
],
[
5.347860813140869,
1.1086959838867188,
2.60514497756958
],
[
5.45888090133667,
1.2645779848098755,
11.483283042907715
],
[
3.2919180393218994,
4.027284145355225,
2.245798110961914
],
[
-0.3146370053291321,
4.647892951965332,
11.764814376831055
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3455037182179408341213168382238254174165458449938162145908526802066516393386333232335725623880369584802565533799155275617375259695213591486559372323256237 | 1 | VASP | DFT-PBE | null | [
[
-0.19793039560317993,
0.011718669906258583,
0.04763974994421005
],
[
0.055406250059604645,
0.3850404918193817,
0.13249382376670837
],
[
-0.032458480447530746,
0.0009290099842473865,
-0.0167341697961092
],
[
0.2437421828508377,
0.13532210886478424,
-0.3707559108734131
],
[
0.2323123812675476,
0.1220925822854042,
-0.01039540022611618
],
[
-0.015913300216197968,
-0.25143110752105713,
0.13532386720180511
],
[
0.09384182095527649,
0.17127975821495056,
-0.12479972839355469
],
[
-0.23856714367866516,
0.20024758577346802,
0.35380303859710693
],
[
-0.0699431523680687,
0.13185757398605347,
-0.15340350568294525
],
[
-0.062488868832588196,
-0.0565006285905838,
-0.022678369656205177
],
[
0.008437439799308777,
-0.4311608672142029,
0.053503021597862244
],
[
0.08635547012090683,
0.10849577933549881,
0.01837196946144104
],
[
0.25323623418807983,
0.12678535282611847,
0.28242963552474976
],
[
-0.27961865067481995,
-0.30451199412345886,
0.5259529948234558
],
[
-0.00845772959291935,
-0.12230045348405838,
-0.31993964314460754
],
[
-0.1794503778219223,
-0.18334059417247772,
0.21412399411201477
],
[
0.11913785338401794,
0.16001230478286743,
0.1250888556241989
],
[
0.09052497148513794,
0.1509629637002945,
-0.05652574822306633
],
[
0.18641111254692078,
-0.21687376499176025,
-0.34780552983283997
],
[
0.21428152918815613,
0.06836710125207901,
-0.20182174444198608
],
[
-0.12626385688781738,
-0.13365137577056885,
-0.1969452202320099
],
[
-0.24896135926246643,
0.13482685387134552,
0.40818583965301514
],
[
0.03116765059530735,
0.14591868221759796,
0.08891080319881439
],
[
-0.08701799064874649,
-0.13652752339839935,
-0.16735178232192993
],
[
-0.0668814405798912,
0.046827398240566254,
-0.05539679154753685
],
[
-0.10691986232995987,
0.17886406183242798,
0.2789950668811798
],
[
-0.0947813093662262,
-0.2165696620941162,
-0.34483107924461365
],
[
0.18229396641254425,
0.19990266859531403,
-0.1270681917667389
],
[
-0.003960070200264454,
-0.018137680366635323,
-0.09293027967214584
],
[
0.11744093894958496,
-0.36124077439308167,
-0.024415889754891396
],
[
-0.06922414153814316,
0.1995459347963333,
0.5062493085861206
],
[
-0.025815000757575035,
-0.24676969647407532,
-0.5372607707977295
]
]
| null | [
[
-36.57640075683594,
2.0040268898010254,
-2.1729369163513184
],
[
2.0040268898010254,
-33.498844146728516,
0.11359900236129761
],
[
-2.1729369163513184,
0.11359900236129761,
-33.8826904296875
]
]
| true | null | null | -111.893242 | null | 0.316051 | 0.668985 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:24:51 | 5281601962744626277829213106180564381579136158380829915795074983380611362358488926426474688080416771594580896524276683411460214804637388192405672238156083 | PO_5281601962744626277829213 | {"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_2"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 4275585963127753426122012266420107998982876352129109276328982692953980362245724979822343765882671520530073053749889465322214618992815004300537664945051607 | CO_4275585963127753426122012 | 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
]
]
| [
[
1.9870539903640747,
0.8575850129127502,
3.2088260650634766
],
[
1.692492961883545,
2.8101511001586914,
1.2880510091781616
],
[
3.937117099761963,
0.7684829831123352,
4.953182220458984
],
[
2.1153581142425537,
3.386413097381592,
9.355059623718262
],
[
0.20729699730873108,
1.437466025352478,
9.22935962677002
],
[
0.17719100415706635,
3.5460779666900635,
7.307829856872559
],
[
2.1732590198516846,
1.3500479459762573,
11.351300239562988
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5214584315489943876216107115740518863916592536439738430450376135715993305170365697666315665463559750766762237516702497877700028295550837644011884537559376 | 1 | VASP | DFT-PBE | null | [
[
-0.08131392300128937,
0.059097521007061005,
-0.4359828531742096
],
[
0.1333988755941391,
-0.14997084438800812,
-0.2560589015483856
],
[
0.07584851235151291,
-0.062093671411275864,
0.42403948307037354
],
[
0.21852616965770721,
0.07363273203372955,
-0.2541961967945099
],
[
-0.2024780809879303,
0.23168183863162994,
0.40818727016448975
],
[
-0.0663147121667862,
-0.38922715187072754,
0.21941830217838287
],
[
-0.07767253369092941,
0.23690611124038696,
-0.10540658980607986
]
]
| null | [
[
-4.075809001922607,
0.07191699743270874,
0.12759900093078613
],
[
0.07191699743270874,
-6.234282970428467,
-0.6114169955253601
],
[
0.12759900093078613,
-0.6114169955253601,
-5.036768913269043
]
]
| true | null | null | -22.21944 | null | 0.397822 | 0.511166 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:28:42 | 4606924201979157298656223652916923626170182118424346468622163657566698953760665012148729255722148288143605564807041906315490252688730627739995916195469376 | PO_4606924201979157298656223 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter1_8_mp-1239196_vacancies_Vac_0_8"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 758918327930225773600749164157076398609062247595181326962587483250088418077061537338137463669982463403301763191020463797179315882901604255231564607432293 | CO_7589183279302257736007491 | 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
]
]
| [
[
0.19277900457382202,
0.4532580077648163,
0.3321700096130371
],
[
0.22513699531555176,
0.46369001269340515,
4.155902862548828
],
[
0.2508459985256195,
4.029709815979004,
7.583630084991455
],
[
0.1975499987602234,
4.016003131866455,
4.050346851348877
],
[
4.078402042388916,
0.4484870135784149,
0.2526780068874359
],
[
4.100474834442139,
0.5535140037536621,
4.190030097961426
],
[
4.07404088973999,
4.018401145935059,
7.500823974609375
],
[
4.062874794006348,
4.074544906616211,
4.086670875549316
],
[
0.2101770043373108,
2.141940116882324,
2.0976760387420654
],
[
0.2549790143966675,
2.1178131103515625,
5.927962779998779
],
[
0.20824100077152252,
5.665495872497559,
2.002150058746338
],
[
0.2723729908466339,
5.667715072631836,
5.795494079589844
],
[
4.060105800628662,
2.1241579055786133,
2.069890022277832
],
[
4.06582498550415,
2.0967400074005127,
5.952595233917236
],
[
4.141684055328369,
5.594644069671631,
1.9877519607543945
],
[
4.0737690925598145,
5.712037086486816,
5.8977742195129395
],
[
2.053226947784424,
0.5308300256729126,
2.0705809593200684
],
[
2.0580029487609863,
0.3133769929409027,
6.255774974822998
],
[
2.0863890647888184,
4.039694786071777,
2.088021993637085
],
[
2.0722129344940186,
4.030613899230957,
5.980645179748535
],
[
5.994554042816162,
0.5000830292701721,
2.178529977798462
],
[
5.909308910369873,
0.3978999853134155,
6.060070991516113
],
[
5.996112823486328,
4.001997947692871,
2.0731821060180664
],
[
5.901360034942627,
4.037206172943115,
5.911227226257324
],
[
2.08024001121521,
2.1507720947265625,
7.550344944000244
],
[
2.1168479919433594,
2.1099369525909424,
4.097557067871094
],
[
2.121016025543213,
5.844789028167725,
7.323180198669434
],
[
2.1133980751037598,
5.617462158203125,
4.035801887512207
],
[
5.903754234313965,
2.160792112350464,
7.595232009887695
],
[
6.000223159790039,
2.1487619876861572,
4.096315860748291
],
[
5.959586143493652,
5.808072090148926,
7.401440143585205
],
[
6.029191017150879,
5.698164939880371,
3.953902006149292
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6004315689621940308062300950875866819259090358868076729855087527754723671838877823682151325017311910191151213047526010097094661255607875375571310344017503 | 1 | VASP | DFT-PBE | null | [
[
1.1730977296829224,
0.2723119854927063,
2.539921283721924
],
[
1.8069716691970825,
-0.1367882639169693,
0.3169325888156891
],
[
1.4180866479873657,
-1.3109538555145264,
1.122726559638977
],
[
2.6419124603271484,
-2.155319929122925,
-0.8510978817939758
],
[
-0.5450552105903625,
-0.17258937656879425,
3.0658602714538574
],
[
-0.6936580538749695,
-0.04951984062790871,
-0.7325613498687744
],
[
-0.868824303150177,
-1.3522762060165405,
2.2096376419067383
],
[
-0.1790679395198822,
-1.7093042135238647,
-1.0393000841140747
],
[
2.3953261375427246,
2.001936674118042,
0.9214268922805786
],
[
1.4765681028366089,
1.5298017263412476,
-1.1786266565322876
],
[
2.1008553504943848,
0.28262633085250854,
-0.4999167323112488
],
[
1.2240941524505615,
0.2810807526111603,
-2.1916894912719727
],
[
-0.5199783444404602,
1.2748953104019165,
1.0996465682983398
],
[
-0.9571118950843811,
2.0629942417144775,
-1.4620965719223022
],
[
-0.8403800129890442,
-0.20417751371860504,
0.049515411257743835
],
[
-0.3756698668003082,
0.30148473381996155,
-2.961149215698242
],
[
0.9392296075820923,
0.14788681268692017,
1.3971225023269653
],
[
0.6344220042228699,
0.5305460095405579,
-0.8756810426712036
],
[
0.8831464052200317,
-0.972636342048645,
-0.09760937839746475
],
[
1.1013469696044922,
-2.3107333183288574,
-2.6284127235412598
],
[
-2.570424795150757,
0.19609428942203522,
1.572558879852295
],
[
-1.1648449897766113,
1.1691217422485352,
-0.507490336894989
],
[
-2.6499037742614746,
-1.5889726877212524,
0.39583003520965576
],
[
-1.1586426496505737,
-2.1180644035339355,
-2.0082907676696777
],
[
0.9330230951309204,
2.13615345954895,
2.3338634967803955
],
[
0.45138540863990784,
0.9534417986869812,
-0.17433719336986542
],
[
0.4646061956882477,
-0.7309058308601379,
0.7160717248916626
],
[
0.5818093419075012,
-0.08634333312511444,
-1.1054731607437134
],
[
-1.387698769569397,
1.7702090740203857,
1.665651798248291
],
[
-2.5881524085998535,
1.4751935005187988,
-0.5838943123817444
],
[
-1.193032145500183,
-1.2866857051849365,
0.6138387322425842
],
[
-2.5333566665649414,
-0.2004109025001526,
-1.1229583024978638
]
]
| null | [
[
122.74579620361328,
-3.1650869846343994,
-0.6971179842948914
],
[
-3.1650869846343994,
175.2189483642578,
31.218875885009766
],
[
-0.6971179842948914,
31.218875885009766,
126.05331420898438
]
]
| true | null | null | -90.999611 | null | 2.31526 | 3.668925 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:29:57 | 11907084055848046624816333180682259189560435333908922786840714863325134530913869466525802188251324699645706753139062969082016671825012850432392395959081505 | PO_1190708405584804662481633 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T960_0_mp-134_elastic_16"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 9896563264922100491772011776670298284101382933363945304968491138784695741934917556551535992631024013109572207148530854558265825220599423488348072168990610 | CO_9896563264922100491772011 | 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
]
]
| [
[
0.26933300495147705,
1.9833550453186035,
3.192380905151367
],
[
0.09729299694299698,
1.9817850589752197,
15.541299819946289
],
[
0.27401798963546753,
5.823361873626709,
3.147106885910034
],
[
0.1700190007686615,
5.744152069091797,
15.480182647705078
],
[
3.8526010513305664,
1.9678449630737305,
3.1406569480895996
],
[
3.934812068939209,
1.9807169437408447,
15.478464126586914
],
[
3.8648579120635986,
5.889133930206299,
3.0848100185394287
],
[
3.932234048843384,
5.816400051116943,
15.41716194152832
],
[
1.9823850393295288,
0.27105700969696045,
3.183759927749634
],
[
1.9818190336227417,
0.0972139984369278,
15.541496276855469
],
[
1.9676250219345093,
3.8498830795288086,
3.135138988494873
],
[
1.9808390140533447,
3.934156894683838,
15.478842735290527
],
[
5.822440147399902,
0.27627500891685486,
3.1519360542297363
],
[
5.744103908538818,
0.17044100165367126,
15.479852676391602
],
[
5.8889617919921875,
3.864006996154785,
3.08835506439209
],
[
5.816281795501709,
3.932184934616089,
15.417462348937988
],
[
2.0767970085144043,
2.0765490531921387,
2.928196907043457
],
[
1.9709160327911377,
1.9701950550079346,
13.66355037689209
],
[
2.0894410610198975,
5.6230387687683105,
2.85451602935791
],
[
1.9733829498291016,
5.874290943145752,
13.613692283630371
],
[
5.624236106872559,
2.089108943939209,
2.8136110305786133
],
[
5.874096870422363,
1.9733790159225464,
13.614272117614746
],
[
5.6295647621154785,
5.630086898803711,
2.6825098991394043
],
[
5.877896785736084,
5.878116130828857,
13.582533836364746
],
[
0.03247100114822388,
0.032586000859737396,
5.006639003753662
],
[
0.032232001423835754,
0.032568998634815216,
17.38414192199707
],
[
0.04290200024843216,
3.945199966430664,
4.967704772949219
],
[
0.035826001316308975,
3.941411018371582,
17.35457992553711
],
[
3.944883108139038,
0.042594000697135925,
4.967508792877197
],
[
3.9415841102600098,
0.03584999963641167,
17.354631423950195
],
[
3.945359945297241,
3.9455339908599854,
4.905213832855225
],
[
3.9440529346466064,
3.9436440467834473,
17.307186126708984
],
[
1.9801479578018188,
0.09262300282716751,
9.220060348510742
],
[
1.981490969657898,
0.27117401361465454,
21.571428298950195
],
[
1.9792239665985107,
3.9361469745635986,
9.27988052368164
],
[
1.967391014099121,
3.8502440452575684,
21.620420455932617
],
[
5.745756149291992,
0.16868700087070465,
9.280675888061523
],
[
5.823586940765381,
0.27689599990844727,
21.60309410095215
],
[
5.821646213531494,
3.933969020843506,
9.339611053466797
],
[
5.8880438804626465,
3.864485025405884,
21.66643714904785
],
[
0.092009998857975,
1.9790730476379395,
9.220072746276855
],
[
0.2690750062465668,
1.9823310375213623,
21.560781478881836
],
[
0.1687290072441101,
5.746450901031494,
9.280950546264648
],
[
0.274726003408432,
5.8229169845581055,
21.607990264892578
],
[
3.935533046722412,
1.9785540103912354,
9.279921531677246
],
[
3.853281021118164,
1.9681849479675293,
21.614910125732422
],
[
3.933746099472046,
5.821609020233154,
9.340214729309082
],
[
3.8660030364990234,
5.889371871948242,
21.67127799987793
],
[
0.029517000541090965,
0.030079999938607216,
7.367743015289307
],
[
0.03115900047123432,
0.030043000355362892,
19.74456214904785
],
[
0.032676998525857925,
3.9420061111450195,
7.3923540115356445
],
[
0.04091800004243851,
3.9464008808135986,
19.782672882080078
],
[
3.9420270919799805,
0.03245899826288223,
7.392870903015137
],
[
3.9452290534973145,
0.040151000022888184,
19.7827091217041
],
[
3.9442100524902344,
3.9450650215148926,
7.436588764190674
],
[
3.9464809894561768,
3.945971965789795,
19.843786239624023
],
[
1.9700700044631958,
1.9693249464035034,
11.118186950683594
],
[
2.07669997215271,
2.0766379833221436,
21.83759307861328
],
[
1.9713339805603027,
5.878867149353027,
11.162776947021484
],
[
2.0903029441833496,
5.623509883880615,
21.91061019897461
],
[
5.8787689208984375,
1.9705840349197388,
11.163695335388184
],
[
5.624882221221924,
2.0893099308013916,
21.956382751464844
],
[
5.882422924041748,
5.882866859436035,
11.189420700073242
],
[
5.6307291984558105,
5.630971908569336,
22.081867218017578
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2039880307886503982353318694272520549800207998860600456094848775175102871353659952224406496463907029559760806679670878503036040863849738603076365232604786 | 1 | VASP | DFT-PBE | null | [
[
-0.8241191506385803,
-0.3488871157169342,
3.759935140609741
],
[
2.313690423965454,
0.4215814769268036,
1.3728663921356201
],
[
-0.8558142781257629,
-0.8076417446136475,
2.532524585723877
],
[
1.9302703142166138,
-1.940191626548767,
-0.01374100986868143
],
[
0.8101024031639099,
-1.1780697107315063,
3.740748643875122
],
[
-0.4420963525772095,
0.4501529633998871,
0.020872419700026512
],
[
1.022073745727539,
1.2826223373413086,
2.384660005569458
],
[
-0.4091779887676239,
-2.3064188957214355,
-1.3507894277572632
],
[
-0.37622371315956116,
-0.6787183880805969,
3.453237295150757
],
[
0.4190627634525299,
2.312530279159546,
1.3705871105194092
],
[
-1.2161246538162231,
0.6339167952537537,
3.4055378437042236
],
[
0.44811588525772095,
-0.43828344345092773,
0.018186509609222412
],
[
-0.862956702709198,
-0.7232069969177246,
2.7830309867858887
],
[
-1.9380077123641968,
1.9264476299285889,
-0.0050052800215780735
],
[
1.2071032524108887,
0.8469067215919495,
2.683248996734619
],
[
-2.3046910762786865,
-0.40921249985694885,
-1.3503577709197998
],
[
-0.22463388741016388,
-0.26491376757621765,
-7.122593879699707
],
[
-0.04407896101474762,
-0.04270663857460022,
-0.11452031880617142
],
[
-0.06264767050743103,
-0.4839556813240051,
-8.022113800048828
],
[
0.055365998297929764,
-0.7417634129524231,
-0.6319910287857056
],
[
-0.4475640654563904,
-0.0790804922580719,
-9.316025733947754
],
[
-0.7430034875869751,
0.05749901011586189,
-0.6387939453125
],
[
-0.31630563735961914,
-0.3349822759628296,
-11.473746299743652
],
[
-0.6487932205200195,
-0.6494657397270203,
-0.76405268907547
],
[
0.7463181018829346,
0.6974515914916992,
2.377206802368164
],
[
0.6276174187660217,
0.6277357935905457,
0.45536619424819946
],
[
1.0454505681991577,
0.259135365486145,
1.7467478513717651
],
[
0.7111201286315918,
-0.06139243021607399,
0.42644670605659485
],
[
0.21684624254703522,
1.0098038911819458,
1.728904366493225
],
[
-0.06169886887073517,
0.7085679173469543,
0.4211699366569519
],
[
0.18363040685653687,
0.21168914437294006,
0.3055891990661621
],
[
0.043402161449193954,
0.046066559851169586,
-0.023564480245113373
],
[
0.42911297082901,
2.3304853439331055,
-1.3312045335769653
],
[
-0.35969018936157227,
-0.6781458258628845,
-3.588048219680786
],
[
0.4483727216720581,
-0.44480621814727783,
0.0028453900013118982
],
[
-1.2151957750320435,
0.6336629986763,
-3.5679731369018555
],
[
-1.96509850025177,
1.9390109777450562,
0.01570522040128708
],
[
-0.8797075152397156,
-0.7151934504508972,
-2.923410415649414
],
[
-2.333317518234253,
-0.42196059226989746,
1.358904480934143
],
[
1.1832207441329956,
0.8288996815681458,
-2.863337755203247
],
[
2.3317060470581055,
0.44459691643714905,
-1.327144980430603
],
[
-0.8425721526145935,
-0.31977635622024536,
-3.9370956420898438
],
[
1.9418144226074219,
-1.9658688306808472,
0.01956545002758503
],
[
-0.8653141856193542,
-0.8217104077339172,
-2.6504180431365967
],
[
-0.43671202659606934,
0.458793967962265,
0.0009640399948693812
],
[
0.8351006507873535,
-1.1686006784439087,
-3.926419496536255
],
[
-0.4164487421512604,
-2.33774471282959,
1.3595242500305176
],
[
1.033524751663208,
1.2858240604400635,
-2.526681900024414
],
[
0.6103973984718323,
0.6075449585914612,
-0.3992043137550354
],
[
0.7318916320800781,
0.6780871152877808,
-2.351201295852661
],
[
0.6968531012535095,
-0.05390515178442001,
-0.33179596066474915
],
[
1.02446448802948,
0.262607604265213,
-1.7533018589019775
],
[
-0.054938141256570816,
0.6942957639694214,
-0.3392334282398224
],
[
0.21838994324207306,
0.9872726202011108,
-1.7213716506958008
],
[
0.050794098526239395,
0.04963544011116028,
0.12655366957187653
],
[
0.17962992191314697,
0.21563749015331268,
-0.3349720239639282
],
[
-0.048747289925813675,
-0.0450388602912426,
0.0011726099764928222
],
[
-0.22744625806808472,
-0.2690460681915283,
7.446287155151367
],
[
0.054311200976371765,
-0.7179296016693115,
0.530238687992096
],
[
-0.062233101576566696,
-0.47563862800598145,
8.284167289733887
],
[
-0.7173904776573181,
0.0567118301987648,
0.5219821929931641
],
[
-0.4247357249259949,
-0.08512332290410995,
9.704564094543457
],
[
-0.6322060227394104,
-0.6323776841163635,
0.6776548027992249
],
[
-0.2898631691932678,
-0.32321542501449585,
11.66312026977539
]
]
| null | [
[
467.8164367675781,
-0.7045590281486511,
0.09419599920511246
],
[
-0.7045590281486511,
468.8619689941406,
0.08120299875736237
],
[
0.09419599920511246,
0.08120299875736237,
118.6456527709961
]
]
| true | null | null | -90.551758 | null | 2.951897 | 11.671198 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:31:31 | 1598732283129245161762599918415921542198718431526251163479295026609518410853561566217559428178261942397202463932305017354829976730279141952293845237749558 | PO_1598732283129245161762599 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter0_T240_8_mp-1239196_elastic_10"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 10725101141487549987302036464622297493583923676973375747845264585044503952673264321090288952783265708425329844358513380348066432029152736924799983775706716 | CO_1072510114148754998730203 | 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
]
]
| [
[
0.4036870002746582,
1.9668749570846558,
3.257159948348999
],
[
0.46275898814201355,
1.980517029762268,
15.71727466583252
],
[
0.08897600322961807,
6.327235221862793,
3.4824819564819336
],
[
0.25912800431251526,
6.2761311531066895,
15.745752334594727
],
[
3.927048921585083,
1.8626559972763062,
3.075951099395752
],
[
4.023284912109375,
2.012399911880493,
15.449012756347656
],
[
3.985361099243164,
6.030333995819092,
3.1144940853118896
],
[
3.808964967727661,
5.991642951965332,
15.566001892089844
],
[
1.8558290004730225,
10.131427764892578,
3.055936098098755
],
[
1.929818034172058,
9.82734203338623,
15.436964988708496
],
[
2.0119240283966064,
3.9348249435424805,
3.1296770572662354
],
[
2.0844929218292236,
3.95196795463562,
15.474760055541992
],
[
5.729854106903076,
9.904330253601074,
2.6540589332580566
],
[
5.681233882904053,
9.990191459655762,
15.120115280151367
],
[
5.631178855895996,
3.945842981338501,
2.805459976196289
],
[
5.53292179107666,
4.132772922515869,
15.265918731689453
],
[
2.0027480125427246,
1.8384590148925781,
1.1452499628067017
],
[
1.993021011352539,
1.6867660284042358,
13.697948455810547
],
[
1.7359319925308228,
5.793231964111328,
1.3596320152282715
],
[
2.096208095550537,
5.747509956359863,
13.655731201171875
],
[
5.576127052307129,
1.8156880140304565,
1.1914650201797485
],
[
5.701848983764648,
2.0575859546661377,
13.621719360351562
],
[
5.787075042724609,
5.774548053741455,
1.1917730569839478
],
[
5.670232772827148,
6.0813422203063965,
13.574263572692871
],
[
7.052733898162842,
0.1856759935617447,
5.038575172424316
],
[
0.22927899658679962,
0.09107699990272522,
17.318950653076172
],
[
0.23258300125598907,
4.09264612197876,
4.9742631912231445
],
[
0.2523399889469147,
4.049149036407471,
17.330785751342773
],
[
4.019988059997559,
0.03177100047469139,
4.835843086242676
],
[
3.9104549884796143,
0.07547499984502792,
17.262609481811523
],
[
3.985908031463623,
3.9490790367126465,
4.94667911529541
],
[
3.995065927505493,
4.024741172790527,
17.34149742126465
],
[
2.0435550212860107,
0.1638759970664978,
9.320191383361816
],
[
1.9011789560317993,
10.14992904663086,
21.560293197631836
],
[
1.9375799894332886,
4.120948791503906,
9.413796424865723
],
[
2.0309319496154785,
3.859966993331909,
21.71230125427246
],
[
5.676379203796387,
9.961461067199707,
9.678304672241211
],
[
5.694427967071533,
10.05904769897461,
21.9826717376709
],
[
5.669486045837402,
3.9322669506073,
9.605510711669922
],
[
5.509613990783691,
3.89186692237854,
21.859851837158203
],
[
0.3630479872226715,
1.9843159914016724,
8.945364952087402
],
[
0.3864609897136688,
1.9101120233535767,
21.230981826782227
],
[
0.1569029986858368,
6.176863193511963,
9.063802719116211
],
[
0.3021160066127777,
6.067446231842041,
21.37873649597168
],
[
4.145290851593018,
1.9588819742202759,
9.262544631958008
],
[
3.8833229541778564,
1.9315990209579468,
21.82415771484375
],
[
4.003818988800049,
6.029726982116699,
9.32608699798584
],
[
3.82401704788208,
6.217551231384277,
21.650772094726562
],
[
0.10335499793291092,
0.05017999932169914,
7.393832206726074
],
[
0.03154100105166435,
10.004060745239258,
19.658201217651367
],
[
0.19059500098228455,
3.9309821128845215,
7.367660999298096
],
[
0.1825290024280548,
4.179315090179443,
19.73590850830078
],
[
3.9683120250701904,
10.184281349182129,
7.457042217254639
],
[
3.867588996887207,
0.07018399983644485,
19.89424705505371
],
[
3.8794689178466797,
4.076313018798828,
7.538021087646484
],
[
3.958317995071411,
3.923388957977295,
19.834251403808594
],
[
2.1378719806671143,
2.1456120014190674,
11.143308639526367
],
[
1.921820044517517,
1.778141975402832,
23.397747039794922
],
[
1.99577796459198,
5.997974872589111,
11.111422538757324
],
[
1.9498319625854492,
5.872509002685547,
23.511539459228516
],
[
5.906867027282715,
1.7406460046768188,
11.2355375289917
],
[
5.66404914855957,
1.927304983139038,
23.58907127380371
],
[
5.62374210357666,
5.872741222381592,
11.217071533203125
],
[
5.840371131896973,
5.753482818603516,
23.542713165283203
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6516720520360963975265767890972509373664685700060674905232169861827993280387266834393272900286913808586345730173757386406300617199406546548616194413196991 | 1 | VASP | DFT-PBE | null | [
[
-1.0872455835342407,
0.13979296386241913,
-0.22462132573127747
],
[
-0.9387059807777405,
-0.11452920734882355,
-0.413776159286499
],
[
0.023805519565939903,
-0.16376838088035583,
-0.4615468978881836
],
[
0.11473997682332993,
-0.10204627364873886,
-0.5061490535736084
],
[
-0.6135120987892151,
0.2151915431022644,
0.36569568514823914
],
[
-0.7646904587745667,
-0.6880432963371277,
0.7167054414749146
],
[
-0.4543851315975189,
0.18475109338760376,
0.026047779247164726
],
[
-0.11142828315496445,
1.0871964693069458,
0.17752069234848022
],
[
0.39237239956855774,
-0.7190093398094177,
0.17120565474033356
],
[
0.4300404489040375,
0.12525980174541473,
-0.28113263845443726
],
[
0.6831552982330322,
0.5022544264793396,
-0.3518385589122772
],
[
0.07283539324998856,
-0.022315580397844315,
-0.22850120067596436
],
[
0.12463822960853577,
-0.19672571122646332,
0.7189167141914368
],
[
0.08929327130317688,
0.12291882187128067,
0.4318680167198181
],
[
0.3892905116081238,
-0.6062895655632019,
0.9206408262252808
],
[
1.2127189636230469,
-0.2875980734825134,
0.042081501334905624
],
[
0.09789031744003296,
0.004238179884850979,
0.6335826516151428
],
[
0.15376277267932892,
-0.14545665681362152,
-0.4008701741695404
],
[
-0.0808153823018074,
0.3023410439491272,
-0.16414660215377808
],
[
-0.3608302175998688,
0.47922027111053467,
-0.2339683175086975
],
[
0.5213433504104614,
-0.16136933863162994,
0.8854884505271912
],
[
0.6590765714645386,
-0.3282507061958313,
0.45533332228660583
],
[
0.36837688088417053,
0.9198611378669739,
0.5458836555480957
],
[
0.1887941062450409,
0.3643719255924225,
1.7320340871810913
],
[
-0.3675404489040375,
-0.340884804725647,
-1.6099518537521362
],
[
-0.3796246349811554,
-0.4714508354663849,
-0.8771095275878906
],
[
-0.4252702593803406,
0.28758788108825684,
-0.9726890921592712
],
[
-0.34628695249557495,
0.3853098452091217,
-0.800838053226471
],
[
0.1772247552871704,
-0.3952699899673462,
0.16119495034217834
],
[
0.1429712176322937,
-0.09489370882511139,
0.007754260208457708
],
[
0.10142997652292252,
0.1661546230316162,
-0.07364890724420547
],
[
-0.06663008779287338,
-0.014906000345945358,
-0.08928923308849335
],
[
0.566156804561615,
-1.0224859714508057,
0.031497180461883545
],
[
0.2052524834871292,
-0.9414311647415161,
0.27099600434303284
],
[
0.28616467118263245,
-0.2714855670928955,
-0.4585341811180115
],
[
0.11008989065885544,
0.9142005443572998,
0.04620521143078804
],
[
0.12330648303031921,
-0.39831867814064026,
-0.8591629862785339
],
[
0.13467223942279816,
-0.2223636955022812,
-0.5817041397094727
],
[
0.6344007253646851,
0.11116345971822739,
-0.38071882724761963
],
[
0.8681957721710205,
0.6337427496910095,
-0.40724799036979675
],
[
-0.6611568331718445,
0.2990894615650177,
1.1227996349334717
],
[
-1.0842795372009277,
0.29203614592552185,
-0.08033041656017303
],
[
-0.16637316346168518,
0.09879004210233688,
0.18643248081207275
],
[
-0.026829099282622337,
0.5128507018089294,
0.7446818351745605
],
[
-0.8082512021064758,
-0.4002232551574707,
-0.3379193842411041
],
[
-0.2929219603538513,
-0.7408027648925781,
-1.1735857725143433
],
[
-0.476149320602417,
0.4587530791759491,
-0.6055330038070679
],
[
0.05899738892912865,
-0.3906819820404053,
-0.1673465371131897
],
[
-0.11884134262800217,
-0.7346479892730713,
1.3532676696777344
],
[
-0.3958658277988434,
-0.15672382712364197,
1.8205829858779907
],
[
-0.1724090874195099,
0.8608182668685913,
1.0105572938919067
],
[
-0.23291929066181183,
-0.23604166507720947,
0.8582140207290649
],
[
0.2310771346092224,
0.10158517211675644,
0.20690101385116577
],
[
0.49734124541282654,
-0.07115087658166885,
-0.3456045091152191
],
[
0.10688353329896927,
0.02974761091172695,
-0.16512416303157806
],
[
-0.21111959218978882,
0.3462412357330322,
0.36857956647872925
],
[
-0.15924571454524994,
-0.33417055010795593,
0.08833029866218567
],
[
-0.555884599685669,
-0.16370363533496857,
0.4195783734321594
],
[
-0.13764220476150513,
0.3255070447921753,
0.14528143405914307
],
[
-0.23225422203540802,
-0.019447779282927513,
0.1117602065205574
],
[
0.34912100434303284,
-0.025839470326900482,
-0.7977860569953918
],
[
0.8537988662719727,
-0.24197927117347717,
-0.9992979168891907
],
[
0.5146352052688599,
0.4496454894542694,
-0.7708056569099426
],
[
0.24516822397708893,
0.5036088228225708,
-0.9569441080093384
]
]
| null | [
[
-28.489891052246094,
-0.35377898812294006,
-3.2628109455108643
],
[
-0.35377898812294006,
8.209389686584473,
-3.2483620643615723
],
[
-3.2628109455108643,
-3.2483620643615723,
19.973663330078125
]
]
| true | null | null | -202.255646 | null | 0.836885 | 1.869704 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:36:35 | 4518316069164728098978176453012174435975115134551296206224800922917192642991689027949968740375609676162962399348088283395815804012716992430298221514965119 | PO_4518316069164728098978176 | {"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 | 2948543099175139910670871258457367347606517102884837092659109021464611760386321594323708469963493966361336376776284624564690723788142976138564423296386697 | CO_2948543099175139910670871 | 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
]
]
| [
[
0.3146989941596985,
0.246956005692482,
0.10369600355625153
],
[
0.4209119975566864,
0.20366300642490387,
2.884497880935669
],
[
0.3368130028247833,
3.0944619178771973,
0.37590500712394714
],
[
0.2934980094432831,
3.08003306388855,
3.031205892562866
],
[
2.9380719661712646,
0.3011240065097809,
0.27017199993133545
],
[
2.9653871059417725,
0.3071970045566559,
3.279684066772461
],
[
3.237905979156494,
3.0966830253601074,
0.18080300092697144
],
[
3.2490038871765137,
3.2541708946228027,
3.310539960861206
],
[
1.8392009735107422,
1.7915409803390503,
1.6919920444488525
],
[
1.7490129470825195,
1.8743350505828857,
4.614573001861572
],
[
2.045880079269409,
4.514648914337158,
1.7866159677505493
],
[
1.8920650482177734,
4.544620990753174,
4.610400199890137
],
[
4.456457138061523,
1.7954679727554321,
1.9256240129470825
],
[
4.61495304107666,
1.9164079427719116,
4.6187920570373535
],
[
4.592307090759277,
4.695227146148682,
1.8482019901275635
],
[
4.653584003448486,
4.751179218292236,
4.7322797775268555
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6547860381800085934093034120264428661000946155063542877606243416555628277365775384234549082613732821139389522421781850854493084530826664580574936496955858 | 1 | VASP | DFT-PBE | null | [
[
-0.02809040993452072,
0.382027268409729,
1.4177272319793701
],
[
-0.7822028398513794,
0.26510071754455566,
1.8170733451843262
],
[
-1.4163174629211426,
1.3443517684936523,
-0.4209069013595581
],
[
-0.08491256088018417,
1.7082551717758179,
0.8508806228637695
],
[
2.446640729904175,
-0.14102424681186676,
-0.903236985206604
],
[
2.099224805831909,
0.1531047374010086,
0.02698889933526516
],
[
0.6001315712928772,
1.1396383047103882,
1.1346153020858765
],
[
0.44912147521972656,
-0.3781276345252991,
-0.47544634342193604
],
[
-0.1417723447084427,
0.22795480489730835,
0.5962794423103333
],
[
-1.5694694519042969,
-0.6800795197486877,
-0.03785691037774086
],
[
-2.3240561485290527,
0.09421530365943909,
-1.2365212440490723
],
[
-3.180791139602661,
0.42477989196777344,
1.08277428150177
],
[
1.077564001083374,
-1.9105409383773804,
-1.8311532735824585
],
[
2.066274881362915,
-3.067944049835205,
0.14976266026496887
],
[
0.1919887363910675,
0.45856669545173645,
-1.4808363914489746
],
[
0.5966991782188416,
-0.02033689059317112,
-0.6901560425758362
]
]
| null | [
[
57.3931770324707,
-3.0610389709472656,
-1.6668859720230103
],
[
-3.0610389709472656,
56.11452865600586,
1.104997992515564
],
[
-1.6668859720230103,
1.104997992515564,
55.41758346557617
]
]
| true | null | null | -48.673145 | null | 1.998808 | 3.701919 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:28:58 | 6296376934693726547900148660423950403199397877324023205330215243296296282787474612409171710032431876145173315405763197701997055762205186047432516001767000 | PO_6296376934693726547900148 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T960_2_mp-998860_elastic_0"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 9723836346389114063221049425323265875621819457217583680833971820436494543305431263356073020307439828119557188817018947238969670544866020554207387066706231 | CO_9723836346389114063221049 | 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
]
]
| [
[
0.1621370017528534,
0.19720399379730225,
0.20035900175571442
],
[
0.1321049928665161,
0.11493100225925446,
4.049817085266113
],
[
0.10202399641275406,
4.091885089874268,
0.18989799916744232
],
[
0.08474700152873993,
4.124908924102783,
4.128158092498779
],
[
4.069536209106445,
0.1517370045185089,
0.14344599843025208
],
[
4.090027809143066,
0.11424700170755386,
4.0663628578186035
],
[
4.04726505279541,
4.066792011260986,
0.08158700168132782
],
[
4.088619232177734,
4.0585551261901855,
4.136291980743408
],
[
0.054016001522541046,
2.078562021255493,
2.101166009902954
],
[
0.09993100166320801,
2.0762569904327393,
6.00044584274292
],
[
0.10018700361251831,
6.023974895477295,
2.1015169620513916
],
[
0.14852499961853027,
6.006900787353516,
6.016757965087891
],
[
4.063701152801514,
2.0659420490264893,
2.114703893661499
],
[
4.13285493850708,
2.0696089267730713,
6.086832046508789
],
[
4.086121082305908,
6.021920204162598,
2.057995080947876
],
[
4.040575981140137,
6.018156051635742,
6.0439958572387695
],
[
2.053455114364624,
0.1303270012140274,
2.016396999359131
],
[
2.110991954803467,
0.15155699849128723,
6.003118991851807
],
[
2.0189099311828613,
4.044682025909424,
2.1039319038391113
],
[
2.055943012237549,
4.071739196777344,
6.105198860168457
],
[
6.0007548332214355,
0.16767899692058563,
2.0654029846191406
],
[
5.992991924285889,
0.18291300535202026,
6.015063762664795
],
[
6.0603108406066895,
4.046878814697266,
2.0712459087371826
],
[
6.0273590087890625,
4.0698771476745605,
6.039531230926514
],
[
2.057805061340332,
2.1047298908233643,
0.10887099802494049
],
[
2.0488529205322266,
2.09553599357605,
4.038118839263916
],
[
2.0381898880004883,
6.033394813537598,
0.12216100096702576
],
[
2.062253952026367,
6.103422164916992,
4.084013938903809
],
[
6.037808895111084,
2.0666520595550537,
0.17740599811077118
],
[
6.032914161682129,
2.064434051513672,
4.062314033508301
],
[
5.959507942199707,
5.988099098205566,
0.19821800291538239
],
[
5.999495983123779,
6.0424418449401855,
4.065392971038818
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 843843842757343277980473947334170232430327767525505869237680775667234850329605518332262278931758355978930365371618127070602530482456557790170474259037043 | 1 | VASP | DFT-PBE | null | [
[
4.844843864440918,
4.148148059844971,
4.311154842376709
],
[
4.874192237854004,
5.51388692855835,
-0.16487523913383484
],
[
5.34357213973999,
-0.72040855884552,
4.322383403778076
],
[
3.15295147895813,
-0.849988579750061,
-0.9194386005401611
],
[
-0.7361029386520386,
4.729296684265137,
5.080661296844482
],
[
-0.7630908489227295,
3.0136656761169434,
-0.39002159237861633
],
[
-0.18927721679210663,
-0.455535888671875,
3.5371575355529785
],
[
-0.6025276780128479,
-0.3048354685306549,
-0.6446054577827454
],
[
3.9329071044921875,
0.4700923562049866,
0.5950286388397217
],
[
5.205179691314697,
0.8756499290466309,
-4.730247497558594
],
[
5.0423712730407715,
-4.9461894035339355,
0.4242434799671173
],
[
4.767814636230469,
-4.799149513244629,
-4.897405624389648
],
[
-0.4990162253379822,
0.6387654542922974,
0.2382909506559372
],
[
-1.0198562145233154,
0.5497621893882751,
-3.4431707859039307
],
[
-0.9080532193183899,
-2.9503841400146484,
0.7975502610206604
],
[
-0.1950116753578186,
-4.75610876083374,
-5.175556182861328
],
[
0.7611552476882935,
2.7982730865478516,
1.0985475778579712
],
[
0.13840579986572266,
5.225216388702393,
-4.5205397605896
],
[
0.6967534422874451,
-0.12561777234077454,
0.4248221516609192
],
[
0.18860194087028503,
-0.3254501521587372,
-3.7083001136779785
],
[
-5.060450077056885,
4.484707355499268,
0.8460742235183716
],
[
-5.123677730560303,
4.340794086456299,
-5.064682960510254
],
[
-3.631335496902466,
-0.13921788334846497,
1.1612385511398315
],
[
-5.133695125579834,
-0.5136983394622803,
-4.755858898162842
],
[
0.5532350540161133,
0.10341548174619675,
2.988145351409912
],
[
0.5074267387390137,
0.35797426104545593,
-0.10070843249559402
],
[
0.82963627576828,
-4.940441608428955,
5.0754170417785645
],
[
0.83807373046875,
-3.5462820529937744,
-0.8916003704071045
],
[
-5.0322370529174805,
1.0196861028671265,
4.6627302169799805
],
[
-3.0700480937957764,
0.7049172520637512,
-0.21393953263759613
],
[
-4.450149059295654,
-4.428104877471924,
4.260577201843262
],
[
-5.262669086456299,
-5.172876358032227,
-0.2030431181192398
]
]
| null | [
[
138.70848083496094,
-1.6695510149002075,
0.3602350056171417
],
[
-1.6695510149002075,
140.9004669189453,
0.3421570062637329
],
[
0.3602350056171417,
0.3421570062637329,
140.3892364501953
]
]
| true | null | null | -88.110344 | null | 5.04488 | 8.411039 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:43:45 | 2004682958070536659216225449063678540461479983754849326024069161490857905855188786818583661899282068902894695841450033760309625476160926679514046448596094 | PO_2004682958070536659216225 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T240_0_mp-134_elastic_19"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 819556879555571309084723301712436598437558958241615349961549037913161762337913978989308917913967260165044908675577767821442877836410522520246954852984980 | CO_8195568795555713090847233 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al64 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 64 | [
[
7.884712219238281,
0,
0
],
[
0,
5.519298076629639,
0
],
[
0,
0,
24.758792877197266
]
]
| [
[
7.205814838409424,
5.42871618270874,
1.8926810026168823
],
[
6.805744171142578,
1.163303017616272,
15.014920234680176
],
[
6.809340000152588,
3.9981689453125,
4.029542922973633
],
[
6.644004821777344,
3.6399879455566406,
14.840543746948242
],
[
4.621829032897949,
0.26532799005508423,
3.4651660919189453
],
[
2.261383056640625,
3.578166961669922,
13.37870979309082
],
[
6.018101215362549,
4.103670120239258,
22.507450103759766
],
[
1.0859060287475586,
1.1013820171356201,
10.63905143737793
],
[
3.4241960048675537,
1.4988429546356201,
6.212029933929443
],
[
0.23385199904441833,
3.652627944946289,
17.574186325073242
],
[
2.4256529808044434,
1.1962529420852661,
2.0519490242004395
],
[
1.449565052986145,
2.103210926055908,
15.40650463104248
],
[
4.123586177825928,
3.088207960128784,
3.3416690826416016
],
[
4.76894998550415,
3.495950937271118,
19.615821838378906
],
[
5.928135871887207,
0.04515799880027771,
6.671454906463623
],
[
5.650997161865234,
4.9501261711120605,
17.248510360717773
],
[
3.046873092651367,
2.427145004272461,
24.363616943359375
],
[
3.748810052871704,
2.414853096008301,
10.976439476013184
],
[
4.819190979003906,
1.0574920177459717,
0.9274920225143433
],
[
0.2335519939661026,
2.2347090244293213,
12.854912757873535
],
[
6.83127498626709,
1.3829150199890137,
4.301791191101074
],
[
3.797607898712158,
0.6854360103607178,
15.717227935791016
],
[
5.039151191711426,
3.8726160526275635,
0.7821570038795471
],
[
2.513551950454712,
0.6068909764289856,
13.022505760192871
],
[
1.6691069602966309,
4.936654090881348,
4.301468849182129
],
[
5.4890289306640625,
2.129240036010742,
17.151281356811523
],
[
1.5324959754943848,
2.103111982345581,
4.276288986206055
],
[
2.7688820362091064,
2.0938010215759277,
17.890926361083984
],
[
5.0059638023376465,
3.675200939178467,
8.853546142578125
],
[
3.7366750240325928,
3.456897020339966,
15.849563598632812
],
[
1.9700030088424683,
3.943924903869629,
1.9258079528808594
],
[
3.0100910663604736,
4.93015718460083,
18.002836227416992
],
[
0.6262540221214294,
3.7097630500793457,
6.65528678894043
],
[
1.8131920099258423,
0.9776440262794495,
19.863632202148438
],
[
2.3615899085998535,
4.973710060119629,
8.413482666015625
],
[
1.7800999879837036,
3.9326159954071045,
20.06209945678711
],
[
0.6340659856796265,
0.8916320204734802,
6.536074161529541
],
[
7.339587211608887,
2.3121719360351562,
19.819610595703125
],
[
5.525684833526611,
2.859426975250244,
6.337756156921387
],
[
7.206438064575195,
5.004231929779053,
20.237539291381836
],
[
2.071038007736206,
2.23134708404541,
8.268545150756836
],
[
1.1583820581436157,
5.2046098709106445,
22.508663177490234
],
[
4.773766994476318,
2.2492470741271973,
13.334912300109863
],
[
7.007561206817627,
2.6957690715789795,
1.8996210098266602
],
[
3.6968889236450195,
4.986045837402344,
10.917314529418945
],
[
5.904205799102783,
0.8715689778327942,
23.55110740661621
],
[
6.1265950202941895,
0.8723030090332031,
11.23271656036377
],
[
3.450767993927002,
3.7786550521850586,
21.922449111938477
],
[
7.0331711769104,
2.3280398845672607,
8.986303329467773
],
[
0.9207919836044312,
2.4465889930725098,
22.33292579650879
],
[
3.359502077102661,
4.304953098297119,
6.077342987060547
],
[
7.879950046539307,
0.6637340188026428,
17.65787124633789
],
[
6.587141036987305,
3.515109062194824,
11.265473365783691
],
[
4.877143859863281,
0.9279040098190308,
19.18425178527832
],
[
4.671140193939209,
0.8567659854888916,
8.933542251586914
],
[
1.4177889823913574,
4.995985984802246,
15.338889122009277
],
[
0.01736699976027012,
5.08630895614624,
12.883633613586426
],
[
3.89581298828125,
1.2084230184555054,
21.535816192626953
],
[
5.0641770362854,
4.938354015350342,
13.26732063293457
],
[
3.02372407913208,
5.191822052001953,
24.19451332092285
],
[
7.466554164886475,
5.215758800506592,
8.959389686584473
],
[
0.3334529995918274,
4.003230094909668,
24.539974212646484
],
[
1.3065840005874634,
3.937103033065796,
10.60666561126709
],
[
0.42628800868988037,
1.2828010320663452,
24.62692642211914
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6479284352111811358602868027914569864452441976551248273682904745802045743330880848697702023247958378832008643682195289826585497187342457492663728362178835 | 1 | VASP | DFT-PBE | null | [
[
0.07451201230287552,
0.30855441093444824,
-0.01787964068353176
],
[
-0.1418703943490982,
-1.6077581644058228,
-0.07028132677078247
],
[
0.014157550409436226,
0.6519973874092102,
1.4927278757095337
],
[
0.37728792428970337,
0.7477580904960632,
0.7276141047477722
],
[
-0.43750280141830444,
-0.34928327798843384,
0.4096921384334564
],
[
1.6001672744750977,
-0.35312095284461975,
-0.6826381683349609
],
[
0.3957381248474121,
-1.0876182317733765,
-0.2622326910495758
],
[
0.5487802624702454,
0.2127666026353836,
-0.2013450562953949
],
[
-0.13063256442546844,
-0.7872326374053955,
-0.6124271154403687
],
[
0.09249691665172577,
-0.7994994521141052,
-0.2766321301460266
],
[
-0.408519983291626,
-0.44954219460487366,
-0.4578712582588196
],
[
-0.5093214511871338,
0.24638055264949799,
0.3701196014881134
],
[
0.34644246101379395,
-0.279702365398407,
0.567102313041687
],
[
0.24743761122226715,
0.48804739117622375,
0.18209564685821533
],
[
-0.18547126650810242,
-0.06666602194309235,
-0.42030271887779236
],
[
0.206452876329422,
-0.9271964430809021,
-0.5309155583381653
],
[
-0.4725567698478699,
0.20862603187561035,
-0.5569993853569031
],
[
-0.5767066478729248,
-0.5518287420272827,
-0.3041750192642212
],
[
0.09904860705137253,
0.38116249442100525,
1.4116345643997192
],
[
-0.5374562740325928,
-0.33193424344062805,
0.45199522376060486
],
[
0.06243970990180969,
-0.38376036286354065,
0.40343940258026123
],
[
0.15265294909477234,
0.015096420422196388,
-0.9779900908470154
],
[
-0.23428308963775635,
0.3451146185398102,
-0.42631739377975464
],
[
0.25127506256103516,
0.9589720368385315,
0.20654049515724182
],
[
-0.558596670627594,
0.3238944113254547,
-0.23947042226791382
],
[
1.2920253276824951,
0.9101809859275818,
-0.3113660216331482
],
[
-0.1167159378528595,
0.955699622631073,
0.28460922837257385
],
[
-0.2065705507993698,
0.8972805142402649,
-0.5352674722671509
],
[
-1.1666159629821777,
0.6983339786529541,
-0.08635272085666656
],
[
0.07829952985048294,
0.5580319762229919,
-1.0982999801635742
],
[
0.026497939601540565,
-0.2213328629732132,
-0.5107284784317017
],
[
-0.6236334443092346,
-0.3282296359539032,
-0.48077550530433655
],
[
-0.7606832385063171,
-0.039744481444358826,
-0.5085142254829407
],
[
-0.572314441204071,
0.05237814038991928,
1.1303606033325195
],
[
0.009368659928441048,
0.4068411886692047,
0.08530742675065994
],
[
-0.4654789865016937,
-1.0627219676971436,
-0.473084032535553
],
[
-0.3011719286441803,
-0.02521296963095665,
-0.11190790683031082
],
[
-0.4166053533554077,
-0.03894484043121338,
0.37811869382858276
],
[
1.4168630838394165,
0.0810902789235115,
-0.1486002653837204
],
[
-0.26753103733062744,
0.39235764741897583,
-0.07880853861570358
],
[
0.34548383951187134,
0.28155192732810974,
1.371673345565796
],
[
-0.5416456460952759,
0.6428226828575134,
-1.7148406505584717
],
[
0.2537984251976013,
-0.2814079225063324,
0.6256848573684692
],
[
0.6335357427597046,
-0.846081018447876,
-0.4108467400074005
],
[
0.15721270442008972,
0.4162774384021759,
0.14280226826667786
],
[
0.34311968088150024,
0.7554987072944641,
-1.4010218381881714
],
[
0.09770642220973969,
-0.12957051396369934,
0.030268469825387
],
[
0.18596458435058594,
0.2283165454864502,
0.7936588525772095
],
[
1.4200111627578735,
-0.4320434629917145,
-0.8445720076560974
],
[
-0.08699315041303635,
-0.06269287317991257,
-0.6498741507530212
],
[
0.5537166595458984,
-0.3777525722980499,
0.015961330384016037
],
[
0.7430854439735413,
1.207531213760376,
-0.15459556877613068
],
[
-1.196186900138855,
0.6314715147018433,
-0.325875461101532
],
[
0.27020546793937683,
-0.8439556360244751,
1.402461290359497
],
[
-0.056057900190353394,
0.5265350937843323,
-0.630013644695282
],
[
-0.7289271950721741,
-0.10617589950561523,
0.7974271178245544
],
[
-0.004085069987922907,
0.013491960242390633,
0.2304079532623291
],
[
0.08130083978176117,
-0.40314117074012756,
1.1090642213821411
],
[
-0.48958727717399597,
0.45403245091438293,
0.2475387156009674
],
[
0.4600566625595093,
0.017495330423116684,
0.6632513999938965
],
[
-0.44070011377334595,
-0.43695133924484253,
-0.2936664819717407
],
[
-0.573674201965332,
-0.35138043761253357,
0.4476121962070465
],
[
-0.09007520973682404,
-0.9807454943656921,
0.34061673283576965
],
[
0.46096402406692505,
-0.07216610014438629,
0.48668384552001953
]
]
| null | [
[
22.165119171142578,
0.4650290012359619,
2.8944060802459717
],
[
0.4650290012359619,
38.48210906982422,
0.8072649836540222
],
[
2.8944060802459717,
0.8072649836540222,
30.8839111328125
]
]
| true | null | null | -228.993759 | null | 0.95348 | 1.909785 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:13:23 | 4988520543377808787751099829331060783930006726366049778988548966312646653837059416083484957766286303440182992851926312008082103286709909452125887849511497 | PO_4988520543377808787751099 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter1_8_mp-1239196_elastic_B222_dist03_3_7"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 949067263798582567959741924299370626648373368543101911265184648868951957753898276743149890274925725395754640043945922689049955367017587280044578063978500 | CO_9490672637985825679597419 | 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
]
]
| [
[
5.836854934692383,
2.381434917449951,
5.899965763092041
],
[
6.395857810974121,
4.156915187835693,
15.759570121765137
],
[
6.037489891052246,
7.6617560386657715,
4.105669021606445
],
[
1.0022729635238647,
1.0558019876480103,
14.933344841003418
],
[
5.803754806518555,
0.1469610035419464,
7.198011875152588
],
[
4.03841495513916,
2.936566114425659,
17.720624923706055
],
[
2.029232978820801,
4.254306793212891,
3.246644973754883
],
[
3.018299102783203,
7.343197822570801,
10.723456382751465
],
[
0.664563000202179,
0.9549019932746887,
3.6030778884887695
],
[
1.5348060131072998,
3.822917938232422,
16.343753814697266
],
[
7.538541793823242,
2.100006103515625,
8.132769584655762
],
[
4.132526874542236,
3.2243900299072266,
14.360940933227539
],
[
3.4224541187286377,
1.496683955192566,
2.8860960006713867
],
[
0.876164972782135,
4.846203804016113,
18.85439109802246
],
[
5.61191987991333,
2.9328129291534424,
3.1753809452056885
],
[
6.320969104766846,
0.912979006767273,
12.77727222442627
],
[
3.4977920055389404,
2.6896960735321045,
6.636551856994629
],
[
7.371425151824951,
6.466969966888428,
13.5896577835083
],
[
0.3597419857978821,
5.765718936920166,
4.6853461265563965
],
[
6.6092729568481445,
3.598069906234741,
12.873895645141602
],
[
2.6790990829467773,
6.702691078186035,
3.170259952545166
],
[
6.076368808746338,
1.5677490234375,
15.565357208251953
],
[
3.2869551181793213,
0.0033680000342428684,
5.485630035400391
],
[
4.166494846343994,
5.509253025054932,
12.678009033203125
],
[
0.8674370050430298,
3.1352450847625732,
5.3515729904174805
],
[
0.41831299662590027,
6.882644176483154,
17.067852020263672
],
[
5.394435882568359,
5.208515167236328,
5.171072006225586
],
[
3.141585111618042,
6.097185134887695,
17.92443084716797
],
[
7.763224124908447,
6.210646152496338,
8.45914077758789
],
[
3.8872339725494385,
0.18975000083446503,
13.451191902160645
],
[
1.6364250183105469,
4.482142925262451,
7.496767044067383
],
[
5.735750198364258,
6.694285869598389,
15.641607284545898
],
[
1.6553479433059692,
3.5867950916290283,
13.608840942382812
],
[
2.111668109893799,
6.330746173858643,
14.595547676086426
],
[
0.5367910265922546,
3.9014499187469482,
10.254403114318848
],
[
6.552401065826416,
3.504328966140747,
18.92829132080078
],
[
5.8273701667785645,
0.7043539881706238,
9.962215423583984
],
[
3.4295740127563477,
4.68234395980835,
20.361167907714844
],
[
5.567378997802734,
3.352288007736206,
9.666518211364746
],
[
5.722795009613037,
5.930367946624756,
18.16421890258789
],
[
5.144561767578125,
5.924595832824707,
8.799930572509766
],
[
6.168210029602051,
5.415897846221924,
21.039077758789062
],
[
0.31759899854660034,
7.675025939941406,
10.301911354064941
],
[
7.324440002441406,
0.49886101484298706,
21.204999923706055
],
[
3.819046974182129,
2.46003794670105,
11.644953727722168
],
[
2.611660957336426,
2.1291561126708984,
19.680585861206055
],
[
2.6509740352630615,
1.861130952835083,
9.216134071350098
],
[
1.3692669868469238,
5.6940388679504395,
21.475461959838867
],
[
0.3790169954299927,
0.2927530109882355,
6.263092994689941
],
[
1.1052550077438354,
7.6005940437316895,
19.352767944335938
],
[
6.958384037017822,
4.441442966461182,
7.2026472091674805
],
[
0.5719419717788696,
1.985031008720398,
17.66732406616211
],
[
1.255262017250061,
5.715232849121094,
11.893851280212402
],
[
6.3610148429870605,
0.6296640038490295,
18.683643341064453
],
[
2.9642019271850586,
5.354461193084717,
5.690368175506592
],
[
3.694814920425415,
0.9412530064582825,
16.06620979309082
],
[
3.172840118408203,
4.5013427734375,
9.874345779418945
],
[
0.21482299268245697,
2.893333911895752,
21.378612518310547
],
[
6.501355171203613,
5.5741047859191895,
11.256141662597656
],
[
2.164613962173462,
0.39975300431251526,
21.788957595825195
],
[
2.68025803565979,
7.122457027435303,
8.076379776000977
],
[
5.18716287612915,
2.9233438968658447,
21.538707733154297
],
[
1.3004889488220215,
1.4441560506820679,
11.950949668884277
],
[
4.065145015716553,
7.52395486831665,
19.723392486572266
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2747415738662574909533956872462105803395128636447622007047069127142470133218009350404674108522573793951373493926114184722614132540913630411977150663531832 | 1 | VASP | DFT-PBE | null | [
[
0.839443027973175,
-0.00742727005854249,
-0.9507914185523987
],
[
0.3969630002975464,
0.2457006275653839,
0.20159010589122772
],
[
-0.10851173847913742,
0.5763201713562012,
0.3175239562988281
],
[
-0.1264301836490631,
0.004103249870240688,
-0.14839312434196472
],
[
-0.7250136137008667,
-0.6467569470405579,
0.08652260899543762
],
[
0.579416811466217,
0.7896791696548462,
-0.23613697290420532
],
[
0.3326984941959381,
-1.0022269487380981,
-0.23677676916122437
],
[
0.8368887305259705,
0.3368839621543884,
0.2637973427772522
],
[
0.03551670163869858,
-0.042772699147462845,
0.09397389739751816
],
[
0.7331069111824036,
1.140067219734192,
-0.8465232849121094
],
[
0.4501042664051056,
-0.4132732152938843,
0.5661004185676575
],
[
0.33136218786239624,
-0.08743304759263992,
0.2813643515110016
],
[
-0.4405999779701233,
-0.29710426926612854,
0.5314779877662659
],
[
0.1766178458929062,
-0.22713160514831543,
0.2998078167438507
],
[
0.36261019110679626,
-0.05586782097816467,
0.478683739900589
],
[
0.37154483795166016,
0.24864676594734192,
-0.41196656227111816
],
[
-0.9390048980712891,
-0.24418598413467407,
0.23690736293792725
],
[
-0.09310758858919144,
0.02524220012128353,
0.7650452852249146
],
[
-0.47738397121429443,
0.5252466797828674,
0.1798500418663025
],
[
0.07137089222669601,
-0.42873337864875793,
0.4104301631450653
],
[
0.10254368931055069,
0.6992897391319275,
-0.08520898967981339
],
[
1.0740259885787964,
-0.16252879798412323,
-0.0037023299373686314
],
[
0.3011443614959717,
1.1941744089126587,
0.18491815030574799
],
[
-0.18711212277412415,
-0.43936142325401306,
0.008134540170431137
],
[
-0.12857487797737122,
-0.7030349373817444,
0.03438970074057579
],
[
-0.3033903241157532,
-0.11390213668346405,
-1.4183170795440674
],
[
0.8064137697219849,
-0.23260760307312012,
-0.5063195824623108
],
[
-0.9279078245162964,
-0.6576806902885437,
-1.5726196765899658
],
[
0.6953452825546265,
1.4108965396881104,
0.0015414600493386388
],
[
-0.4636501669883728,
0.35783299803733826,
-0.08060871809720993
],
[
-0.1854850798845291,
-0.5512983202934265,
1.561104416847229
],
[
-0.619827389717102,
0.5439241528511047,
0.0036319000646471977
],
[
-0.44258761405944824,
0.11344309151172638,
-0.17959445714950562
],
[
0.044901710003614426,
-0.22646762430667877,
0.402285099029541
],
[
-0.1812526136636734,
-1.1016324758529663,
-0.486579030752182
],
[
-0.708585798740387,
-0.5943292379379272,
0.16625267267227173
],
[
-0.9024882912635803,
-0.18490362167358398,
0.07505980879068375
],
[
0.6098417639732361,
-0.10397695004940033,
-0.33323875069618225
],
[
0.39102035760879517,
0.12300539016723633,
-0.03962855041027069
],
[
0.566538393497467,
-0.4565834701061249,
0.13778246939182281
],
[
-0.36799395084381104,
0.3185916543006897,
0.04566463083028793
],
[
0.4391210973262787,
0.35881638526916504,
-0.2870352268218994
],
[
0.47948089241981506,
0.8201909065246582,
0.7017347812652588
],
[
-0.8206632733345032,
-0.9595656991004944,
0.4263901710510254
],
[
0.4423604905605316,
-0.1640145629644394,
0.3237419128417969
],
[
-0.39283525943756104,
-0.22417357563972473,
0.6287399530410767
],
[
-0.3715205192565918,
-0.09123873710632324,
-0.22886116802692413
],
[
-0.9588611721992493,
0.12356091290712357,
0.13272160291671753
],
[
0.6027577519416809,
-0.10258352756500244,
-0.07081998139619827
],
[
0.5878012180328369,
0.2668776214122772,
0.2723619341850281
],
[
-1.193694829940796,
-1.1637195348739624,
-1.356613278388977
],
[
-0.08151192963123322,
-0.836587131023407,
0.32594728469848633
],
[
0.9268084764480591,
-0.13671107590198517,
0.3069514036178589
],
[
-0.23860011994838715,
0.37600040435791016,
-0.2367655485868454
],
[
0.00387126998975873,
-0.09366258233785629,
-0.7179129719734192
],
[
-1.063135027885437,
-0.8841754198074341,
0.2504532039165497
],
[
-0.38956859707832336,
0.5002211928367615,
0.2972545623779297
],
[
0.3369721472263336,
1.1962628364562988,
-0.26856091618537903
],
[
-0.4255387485027313,
0.6572604775428772,
-1.0174248218536377
],
[
0.05896551162004471,
0.22310058772563934,
-0.06347741931676865
],
[
-0.24584603309631348,
-0.035746779292821884,
-0.5101390480995178
],
[
0.21345190703868866,
-0.5042062997817993,
-0.4309488832950592
],
[
-0.00522360997274518,
0.3445889949798584,
0.6006637811660767
],
[
0.31484144926071167,
0.6576341986656189,
1.124213457107544
]
]
| null | [
[
-16.85301399230957,
8.493193626403809,
-2.766242027282715
],
[
8.493193626403809,
-14.39374828338623,
5.7418742179870605
],
[
-2.766242027282715,
5.7418742179870605,
-6.192777156829834
]
]
| true | null | null | -216.676758 | null | 0.866391 | 2.149314 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:16:48 | 949260793296620983683397732228334153511290557098700926083427195999315895254579668556684252959809073884520016166634975664690558489055023686462756411821159 | PO_9492607932966209836833977 | {"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 | 10340850775241515722136502967530545042104555624354001416661720154584986806181028492565638487566326984906336228720644070860704533783615396862103089635734663 | CO_1034085077524151572213650 | 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
]
]
| [
[
2.529094934463501,
2.500174045562744,
0.059689000248909
],
[
0.06595999747514725,
2.1432321071624756,
2.1448779106140137
],
[
2.1035380363464355,
0.000944000028539449,
2.135723114013672
],
[
4.056321144104004,
0.04253700003027916,
0.07893499732017517
],
[
6.085646152496338,
2.0641419887542725,
0.05249200016260147
],
[
4.116470813751221,
2.0660998821258545,
2.074246883392334
],
[
6.07572603225708,
0.08238700032234192,
2.144576072692871
],
[
0.08694399893283844,
4.083175182342529,
0.014467000029981136
],
[
2.019174098968506,
6.131649017333984,
0.051906000822782516
],
[
0.08693099766969681,
6.00002384185791,
2.1684460639953613
],
[
2.1238410472869873,
4.0915751457214355,
2.1113030910491943
],
[
4.068562984466553,
4.12115478515625,
8.07628345489502
],
[
5.63279390335083,
5.7228522300720215,
0.060378000140190125
],
[
4.069232940673828,
6.1052961349487305,
2.0991950035095215
],
[
6.152332782745361,
4.058993816375732,
2.0603621006011963
],
[
0.07063300162553787,
0.023912999778985977,
4.074004173278809
],
[
2.0808019638061523,
2.0627689361572266,
4.06295919418335
],
[
8.071457862854004,
2.105370044708252,
6.005147933959961
],
[
2.126410961151123,
0.032019998878240585,
6.046935081481934
],
[
4.095688819885254,
0.05584200099110603,
4.084935188293457
],
[
6.10847282409668,
2.081334114074707,
4.058263778686523
],
[
4.086677074432373,
2.0573630332946777,
6.067829132080078
],
[
6.051593780517578,
0.06679999828338623,
6.041029930114746
],
[
0.06701699644327164,
4.093736171722412,
4.1038432121276855
],
[
2.1111299991607666,
6.116450786590576,
4.109078884124756
],
[
0.07255399972200394,
6.037829875946045,
6.0196051597595215
],
[
2.060884952545166,
4.064256191253662,
6.057638168334961
],
[
4.123422145843506,
4.0799031257629395,
4.086201190948486
],
[
6.078530788421631,
6.1063618659973145,
4.103486061096191
],
[
4.026576995849609,
6.085673809051514,
6.098456859588623
],
[
6.143430233001709,
4.043210983276367,
6.090879917144775
],
[
0.8248909711837769,
0.9248430132865906,
0.04338600113987923
],
[
7.359410762786865,
7.269692897796631,
0.08069100230932236
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7266008697442366902910696276314330314571141788585912231592624845067405424371984831159866706496217142057832111495795707584174790631266157110450700506040099 | 1 | VASP | DFT-PBE | null | [
[
-1.2118446826934814,
-1.3540338277816772,
0.009981920011341572
],
[
-0.07401662319898605,
0.019449539482593536,
0.3424266576766968
],
[
0.005911789834499359,
0.10752367228269577,
0.17708447575569153
],
[
0.06590622663497925,
0.04455313831567764,
-0.11618027836084366
],
[
0.3032735586166382,
-0.257882297039032,
-0.05734686180949211
],
[
0.2398933321237564,
-0.03250303864479065,
0.40294522047042847
],
[
-0.024203019216656685,
-0.09696812182664871,
0.21037083864212036
],
[
-0.11213584989309311,
-0.05680181086063385,
0.12032966315746307
],
[
-0.16388309001922607,
0.1674320548772812,
0.004814549814909697
],
[
-0.012549360282719135,
0.045661650598049164,
0.2675447165966034
],
[
-0.11227753758430481,
0.2919934093952179,
0.23142513632774353
],
[
0.08337599039077759,
-0.011557360179722309,
-0.016270199790596962
],
[
1.2908201217651367,
1.1831250190734863,
-0.10331196337938309
],
[
-0.18660174310207367,
0.01348637044429779,
0.338162899017334
],
[
-0.14253991842269897,
-0.10914170742034912,
0.2754042148590088
],
[
-0.09095562249422073,
0.059846431016922,
0.05833093822002411
],
[
0.05672324821352959,
0.017407920211553574,
0.0890597328543663
],
[
0.11043080687522888,
-0.05851247161626816,
-0.31358832120895386
],
[
-0.07458589226007462,
0.06577157974243164,
-0.20429138839244843
],
[
-0.003734820056706667,
0.001156009966507554,
-0.01697612926363945
],
[
-0.01719667948782444,
-0.019146010279655457,
0.06714502722024918
],
[
0.32021743059158325,
-0.005250799935311079,
-0.2731785774230957
],
[
0.007140019908547401,
-0.09383141249418259,
-0.09796450287103653
],
[
-0.018845809623599052,
-0.057922348380088806,
-0.09713946282863617
],
[
-0.07925213128328323,
-0.1330433040857315,
-0.06920160353183746
],
[
-0.036998968571424484,
0.08341293781995773,
-0.21251046657562256
],
[
0.019651509821414948,
0.24194669723510742,
-0.23320883512496948
],
[
-0.014934360049664974,
-0.01088602002710104,
0.009006720036268234
],
[
0.029828619211912155,
-0.08942977339029312,
-0.0372440405189991
],
[
-0.045796770602464676,
0.10875526815652847,
-0.33766087889671326
],
[
-0.18501397967338562,
0.001373930019326508,
-0.18452410399913788
],
[
-0.33076485991477966,
-0.24971504509449005,
-0.09659486263990402
],
[
0.40491145849227905,
0.18379220366477966,
-0.13683803379535675
]
]
| null | [
[
22.473602294921875,
14.193499565124512,
0.17656099796295166
],
[
14.193499565124512,
22.558063507080078,
0.03411699831485748
],
[
0.17656099796295166,
0.03411699831485748,
17.638107299804688
]
]
| true | null | null | -119.202568 | null | 0.338508 | 1.817161 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:41:21 | 12669462733718248803489568393751219484313802067451738069485795727086537185059139459495446856156764781894650881190194053659174695758065801429848990967660598 | PO_1266946273371824880348956 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T240_0_mp-134_interstitials_FCC2_13"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 5209169892461903576937812217385812602174939722034940896245249647202628442724013342897454535410702199961995675965669322935285870128369197252054046616023567 | CO_5209169892461903576937812 | 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,
17.331153869628906
]
]
| [
[
4.448782920837402,
0.15775999426841736,
2.580470085144043
],
[
3.909878969192505,
7.664302825927734,
8.281449317932129
],
[
1.7974779605865479,
6.874657154083252,
2.4990479946136475
],
[
7.057290077209473,
0.2228419929742813,
16.17144012451172
],
[
1.4851640462875366,
3.457848072052002,
3.990480899810791
],
[
2.718214988708496,
6.476935863494873,
0.25028398633003235
],
[
2.906564950942993,
1.9251940250396729,
1.4548029899597168
],
[
2.6970291137695312,
5.742743015289307,
14.925087928771973
],
[
6.167555809020996,
4.02639102935791,
1.306946039199829
],
[
4.7311577796936035,
1.9458919763565063,
16.31736946105957
],
[
2.2620840072631836,
3.9155869483947754,
16.604320526123047
],
[
2.768739938735962,
6.167311191558838,
9.951618194580078
],
[
5.279580116271973,
6.496979236602783,
0.4057309925556183
],
[
5.504136085510254,
6.784218788146973,
14.627668380737305
],
[
4.774792194366455,
2.793837070465088,
3.2252590656280518
],
[
6.156335830688477,
5.085220813751221,
12.776023864746094
],
[
0.7411289811134338,
0.5420399904251099,
0.5871949791908264
],
[
5.149457931518555,
2.351409912109375,
11.759674072265625
],
[
0.32074499130249023,
7.713290214538574,
13.751006126403809
],
[
4.210033893585205,
0.8101540207862854,
13.612546920776367
],
[
6.146046161651611,
1.3762129545211792,
1.1519190073013306
],
[
6.688475131988525,
2.2670679092407227,
14.059517860412598
],
[
0.10711299628019333,
5.582738876342773,
0.10927999764680862
],
[
7.747321128845215,
4.915952205657959,
14.789003372192383
],
[
0.4171769917011261,
1.0899749994277954,
3.3641159534454346
],
[
3.179305076599121,
4.7209792137146,
2.1698949337005615
],
[
7.865173816680908,
6.40679407119751,
4.6503472328186035
],
[
3.7406890392303467,
3.4945991039276123,
14.029361724853516
],
[
5.14683198928833,
5.642993927001953,
3.5414481163024902
],
[
2.186367988586426,
0.5904210209846497,
15.795440673828125
],
[
6.944042205810547,
6.878331184387207,
2.387331962585449
],
[
5.357834815979004,
4.337151050567627,
16.153156280517578
],
[
0.4850409924983978,
1.5022189617156982,
11.29975700378418
],
[
1.8796290159225464,
3.431386947631836,
9.95047378540039
],
[
2.451143980026245,
7.098416805267334,
12.28213882446289
],
[
1.657034993171692,
7.300999164581299,
7.008770942687988
],
[
4.681626796722412,
6.9528889656066895,
5.961778163909912
],
[
6.938317775726318,
7.340959072113037,
6.996985912322998
],
[
3.4041690826416016,
5.012430191040039,
7.7747907638549805
],
[
3.796560049057007,
3.79030704498291,
5.333247184753418
],
[
4.726237773895264,
3.0499091148376465,
9.292237281799316
],
[
5.892569065093994,
0.6763309836387634,
4.509116172790527
],
[
0.3996100127696991,
5.251841068267822,
8.791955947875977
],
[
7.397342205047607,
2.840498924255371,
8.252714157104492
],
[
1.454848051071167,
4.407018184661865,
12.531256675720215
],
[
6.5646538734436035,
3.6927099227905273,
5.113436222076416
],
[
5.828149795532227,
6.176276206970215,
9.561718940734863
],
[
3.061980962753296,
1.0182709693908691,
4.71277379989624
],
[
6.117550849914551,
0.7827079892158508,
9.62286376953125
],
[
7.406448841094971,
2.881263017654419,
16.693523406982422
],
[
3.745443105697632,
4.843468189239502,
11.81002140045166
],
[
0.3450329899787903,
1.6716300249099731,
5.718535900115967
],
[
0.5866820216178894,
0.5380910038948059,
9.036012649536133
],
[
2.447139024734497,
5.953674793243408,
4.8722028732299805
],
[
0.8880950212478638,
4.599845886230469,
6.3311052322387695
],
[
0.7614709734916687,
3.0315380096435547,
1.4238979816436768
],
[
1.2944170236587524,
2.156838893890381,
14.259918212890625
],
[
2.529202938079834,
2.0175321102142334,
7.247039794921875
],
[
7.212287902832031,
3.83718204498291,
10.841538429260254
],
[
0.011707999743521214,
6.776453018188477,
11.065404891967773
],
[
3.1176071166992188,
0.9352610111236572,
10.645124435424805
],
[
5.109860897064209,
2.020055055618286,
6.7829108238220215
],
[
5.771671772003174,
7.408050060272217,
11.975273132324219
],
[
5.850022792816162,
4.856919765472412,
7.335862159729004
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4787298337975267328502049781448046222875856864852360053782298480316482769417013022499198028029770304195748835459020719333692233281433078743049994861894204 | 1 | VASP | DFT-PBE | null | [
[
-1.2355132102966309,
-0.9073011875152588,
-0.6913462281227112
],
[
0.5477314591407776,
1.0660823583602905,
0.2494305968284607
],
[
-0.41180285811424255,
0.40207529067993164,
0.9909918308258057
],
[
-0.8291655778884888,
-0.27313458919525146,
-1.029539704322815
],
[
-0.07850666344165802,
0.1068955734372139,
-0.37729206681251526
],
[
0.18281373381614685,
0.12153623253107071,
-1.112262487411499
],
[
1.1897507905960083,
-0.34912997484207153,
-0.5278794169425964
],
[
-0.07932686060667038,
1.3504277467727661,
-0.700221836566925
],
[
-0.617417573928833,
0.6562039256095886,
1.029999852180481
],
[
-0.7800533175468445,
-1.0871925354003906,
-0.30476513504981995
],
[
0.06508836150169373,
-1.0165083408355713,
0.4357754588127136
],
[
-0.8790698647499084,
0.15587322413921356,
-0.21918068826198578
],
[
0.11577051877975464,
0.21235059201717377,
-0.4615776836872101
],
[
-0.17108112573623657,
-0.7120206952095032,
0.6981962323188782
],
[
0.3061199188232422,
-0.18102054297924042,
-0.6058537364006042
],
[
0.19312229752540588,
-1.1810555458068848,
0.2937607765197754
],
[
0.8591484427452087,
-0.256613552570343,
1.453432321548462
],
[
0.3599994480609894,
0.30966079235076904,
0.26609092950820923
],
[
-0.38767725229263306,
-0.7323946952819824,
-0.2520778179168701
],
[
-1.0704749822616577,
0.6619569063186646,
0.5094791650772095
],
[
0.12538106739521027,
0.015414860099554062,
0.510388195514679
],
[
-1.0497300624847412,
0.18060302734375,
-0.1519506275653839
],
[
0.12904596328735352,
0.2855675220489502,
0.03442611172795296
],
[
0.6467100977897644,
-0.049055010080337524,
0.286490797996521
],
[
0.11394570022821426,
0.10382375866174698,
-1.3239309787750244
],
[
-0.2130415439605713,
-0.8903589844703674,
-0.48168715834617615
],
[
-0.677865207195282,
-0.08269097656011581,
0.34970173239707947
],
[
0.18709491193294525,
-0.5770042538642883,
0.17129871249198914
],
[
-0.04664969816803932,
-0.7151233553886414,
1.0183368921279907
],
[
1.281815528869629,
-1.1326953172683716,
0.5466675758361816
],
[
0.5935540795326233,
0.32873910665512085,
-1.1765010356903076
],
[
-0.5063186287879944,
1.4104092121124268,
-0.7789095044136047
],
[
-0.050055909901857376,
0.4629070460796356,
1.774350643157959
],
[
0.8227577209472656,
-0.4577609896659851,
-0.22323068976402283
],
[
-0.3485531508922577,
-0.2363232672214508,
1.4851895570755005
],
[
0.26225656270980835,
-0.36632290482521057,
-0.6593415141105652
],
[
-0.9815263152122498,
-0.8654531836509705,
-0.2084660828113556
],
[
0.03479785844683647,
0.44398757815361023,
0.7528349757194519
],
[
-1.1267791986465454,
-0.3794306516647339,
-0.3262498676776886
],
[
-0.17770682275295258,
0.25299203395843506,
0.692552387714386
],
[
-0.46688875555992126,
0.5291010737419128,
-0.1927289068698883
],
[
1.2452210187911987,
0.6567243337631226,
0.35363683104515076
],
[
0.012060830369591713,
1.049949049949646,
-0.03610106185078621
],
[
0.2097160667181015,
-0.39995530247688293,
-0.34350988268852234
],
[
-1.3361178636550903,
-0.21346567571163177,
0.587875247001648
],
[
0.03783863037824631,
0.01685269922018051,
-0.8783793449401855
],
[
-0.6870003342628479,
-1.0765941143035889,
0.25323036313056946
],
[
-0.5472938418388367,
0.005641410127282143,
0.0715641900897026
],
[
-0.9685822129249573,
0.8756604790687561,
0.11605159193277359
],
[
0.48036161065101624,
-0.361878901720047,
-1.9550790786743164
],
[
1.5262171030044556,
-0.3919574022293091,
-0.5123869776725769
],
[
-0.06106982007622719,
0.0018757899524644017,
1.5190019607543945
],
[
1.566112756729126,
-0.37675756216049194,
-1.046319603919983
],
[
1.2719677686691284,
0.3889128267765045,
-0.7498896718025208
],
[
-0.03839949890971184,
-0.8120116591453552,
0.7474067211151123
],
[
-0.35379931330680847,
1.3402595520019531,
1.3759106397628784
],
[
0.46625417470932007,
1.8752309083938599,
-0.9970391392707825
],
[
-0.3626365661621094,
0.6262627840042114,
0.7753726243972778
],
[
-0.13376706838607788,
-0.01411938015371561,
-0.48546135425567627
],
[
1.6145882606506348,
-1.0849480628967285,
-0.06412336230278015
],
[
0.325331449508667,
0.973563015460968,
-0.6953131556510925
],
[
0.6647948622703552,
-0.7135798931121826,
0.26359397172927856
],
[
-1.466225266456604,
1.2623686790466309,
0.36445900797843933
],
[
0.702798068523407,
-0.23602496087551117,
-0.4088015556335449
]
]
| null | [
[
47.99938201904297,
-5.156859874725342,
1.5344840288162231
],
[
-5.156859874725342,
36.69697189331055,
-2.798583984375
],
[
1.5344840288162231,
-2.798583984375,
51.19961166381836
]
]
| true | null | null | -224.75795 | null | 1.189549 | 2.17439 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:21:54 | 6819562028233148577529914920102299616452123244125556435934863505029055495681989090600506343208572693453834937118009606565864254944549184086565142905005373 | PO_6819562028233148577529914 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter1_8_mp-1239196_elastic_B222_dist03_5_2"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 4750093198536335082893931540269043629080533470594364375538282902962038155018317385596308292847170985038757012433511107922708925414081988013275090018297405 | CO_4750093198536335082893931 | 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
]
]
| [
[
0.14525200426578522,
6.142315864562988,
6.423366069793701
],
[
0.12140599638223648,
6.3485188484191895,
3.453691005706787
],
[
0.34691300988197327,
3.4026360511779785,
6.094319820404053
],
[
0.4599530100822449,
3.6273369789123535,
3.545809030532837
],
[
3.5585100650787354,
0.16071100533008575,
0.18313300609588623
],
[
3.2423150539398193,
0.26319798827171326,
3.1173160076141357
],
[
3.047489881515503,
2.986677885055542,
6.406599998474121
],
[
2.9335289001464844,
2.969125986099243,
2.956721067428589
],
[
1.1713980436325073,
1.7576860189437866,
1.5999419689178467
],
[
1.6601990461349487,
1.2909729480743408,
4.92303991317749
],
[
1.7446019649505615,
5.082040786743164,
1.682468056678772
],
[
2.0653419494628906,
5.179222106933594,
4.948967933654785
],
[
4.836273193359375,
1.909850001335144,
1.8839000463485718
],
[
4.67241907119751,
1.7967499494552612,
4.826414108276367
],
[
4.635511875152588,
4.666254997253418,
1.9271600246429443
],
[
4.56112813949585,
4.704737186431885,
4.86485481262207
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5812168406405707953143339693124595954283683709708129195688976893435378033761166287723218323175951401178810150119888527873462520465165030638194758436808622 | 1 | VASP | DFT-PBE | null | [
[
0.1517314463853836,
0.6858333349227905,
0.3770492374897003
],
[
0.1052142083644867,
0.25365740060806274,
-0.6851454973220825
],
[
0.8193994760513306,
-0.24697284400463104,
1.7599586248397827
],
[
0.8212236166000366,
-1.1142685413360596,
-0.7379989624023438
],
[
-1.04835045337677,
0.18920856714248657,
0.5901503562927246
],
[
0.015884390100836754,
-0.23346181213855743,
-0.30400410294532776
],
[
-0.04052465036511421,
0.618880569934845,
0.759255051612854
],
[
-0.44300350546836853,
0.7642585039138794,
1.237979769706726
],
[
3.152465581893921,
-0.9347225427627563,
-0.6465983390808105
],
[
0.12726719677448273,
1.156854271888733,
0.31430116295814514
],
[
0.3354342579841614,
-0.4734461307525635,
-0.2878885269165039
],
[
0.022015269845724106,
-0.7992696166038513,
-0.025969700887799263
],
[
-1.8359546661376953,
-0.04233738034963608,
-0.5785942673683167
],
[
0.08034413307905197,
-0.37551039457321167,
-0.48143261671066284
],
[
-0.35029539465904236,
0.18527022004127502,
-0.9968075156211853
],
[
-1.9128434658050537,
0.3660929501056671,
-0.2942948043346405
]
]
| null | [
[
31.729581832885742,
-1.2279720306396484,
-0.9995840191841125
],
[
-1.2279720306396484,
18.940317153930664,
2.0684940814971924
],
[
-0.9995840191841125,
2.0684940814971924,
16.74451446533203
]
]
| true | null | null | -55.570793 | null | 1.296976 | 3.351095 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:39:17 | 9030041783944214850379151475021762083752734549099854742872383334924495435936657130276065207807175353676735890005623157005882950554590138619055404184844971 | PO_9030041783944214850379151 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T960_2_mp-998860_elastic_3"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 2931811971391487473664700307629479626947767385121099345123089386965567610666021373007418600271918244138887919466059121274770066287339573167171958040563306 | CO_2931811971391487473664700 | 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
]
]
| [
[
0.5537359714508057,
7.871819019317627,
0.0714149996638298
],
[
0.3423460125923157,
8.006925582885742,
3.387993097305298
],
[
0.294050008058548,
3.501692056655884,
0.056067999452352524
],
[
0.23659899830818176,
3.3930089473724365,
3.2372379302978516
],
[
3.296541929244995,
7.824679851531982,
0.18001799285411835
],
[
3.179697036743164,
7.777348041534424,
3.355668067932129
],
[
3.0114920139312744,
3.4442079067230225,
0.07410500198602676
],
[
3.135922908782959,
3.3115830421447754,
3.1409668922424316
],
[
1.65460205078125,
1.577267050743103,
1.6110819578170776
],
[
1.9060909748077393,
1.5065460205078125,
4.864317893981934
],
[
1.8072539567947388,
5.4046220779418945,
1.8006939888000488
],
[
1.7734980583190918,
5.237932205200195,
4.751626014709473
],
[
4.4424848556518555,
1.4348039627075195,
1.6475989818572998
],
[
4.406137943267822,
1.5624580383300781,
4.880737781524658
],
[
4.618061065673828,
5.465557098388672,
1.5660059452056885
],
[
4.532463073730469,
5.473175048828125,
4.9884867668151855
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5483239473564976464274147765525834350534710386259677780638740407182321279396310744559890492285907993459303587823965631646651942549872018673517867530358365 | 1 | VASP | DFT-PBE | null | [
[
-0.5033419728279114,
-0.3085598051548004,
-0.07417687028646469
],
[
-0.2575337588787079,
-0.2600020468235016,
0.004895519930869341
],
[
-0.5894474983215332,
-0.04586825892329216,
-0.11508709192276001
],
[
-0.36912062764167786,
-0.0021258299238979816,
0.07780175656080246
],
[
0.17465819418430328,
-0.4985887408256531,
-0.12664596736431122
],
[
0.16469040513038635,
-0.41148117184638977,
-0.0615377202630043
],
[
0.6306424736976624,
0.2966020405292511,
0.0729329064488411
],
[
0.2779620289802551,
0.5569971203804016,
0.06768082082271576
],
[
-0.3235774636268616,
-0.47637638449668884,
0.030039099976420403
],
[
-1.3814104795455933,
-0.20284809172153473,
0.08453898876905441
],
[
-0.2741832435131073,
0.5399332046508789,
-0.08323512226343155
],
[
-0.29472440481185913,
0.583892285823822,
0.0011883600382134318
],
[
0.7308095097541809,
-0.02414081059396267,
-0.05419820919632912
],
[
1.5043121576309204,
-0.14950570464134216,
0.15786400437355042
],
[
0.20580154657363892,
0.21726374328136444,
0.08230459690093994
],
[
0.30445557832717896,
0.1847435086965561,
-0.06437040865421295
]
]
| null | [
[
-9.407951354980469,
0.5184739828109741,
0.3701950013637543
],
[
0.5184739828109741,
-13.70837688446045,
0.8555009961128235
],
[
0.3701950013637543,
0.8555009961128235,
-13.896814346313477
]
]
| true | null | null | -57.086441 | null | 0.651524 | 1.519943 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:23:03 | 6071654929667452198950861539666682826303514281785540635610974965625739791099623403551844749077404304449938688086679032620013562174504514034912143021014998 | PO_6071654929667452198950861 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T960_2_mp-998860_elastic_2"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 2329245696696403652475659558957624591920046360913644303208373470638443943989268911158053372151552132339674004454027433723532145210413835400687236200379481 | CO_2329245696696403652475659 | 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
]
]
| [
[
0.2621360123157501,
0.037025000900030136,
4.720280170440674
],
[
0.2463349997997284,
0.051837000995874405,
13.67888355255127
],
[
1.5061359405517578,
2.3353629112243652,
4.73380708694458
],
[
1.4989269971847534,
2.3461170196533203,
13.694726943969727
],
[
1.5229729413986206,
-2.2362120151519775,
4.738717079162598
],
[
1.5304930210113525,
-2.232506036758423,
13.768610954284668
],
[
2.767293930053711,
0.061021000146865845,
4.74016809463501
],
[
2.736661911010742,
0.06840100139379501,
13.804582595825195
],
[
1.6225030422210693,
-0.7647910118103027,
7.0159010887146
],
[
1.5301320552825928,
-0.8152130246162415,
15.658928871154785
],
[
2.8871500492095947,
1.5195759534835815,
7.04299783706665
],
[
2.7860920429229736,
1.6015210151672363,
15.639979362487793
],
[
2.9057888984680176,
-3.0298590660095215,
7.03524112701416
],
[
2.933216094970703,
-3.05433988571167,
15.608861923217773
],
[
4.166587829589844,
-0.7480270266532898,
7.012189865112305
],
[
4.15007209777832,
-0.6650069952011108,
15.626559257507324
],
[
0.23365700244903564,
0.01990799978375435,
0.7225340008735657
],
[
0.21209800243377686,
0.05579899996519089,
9.372840881347656
],
[
1.499763011932373,
2.3695549964904785,
0.7147039771080017
],
[
1.4902989864349365,
2.346219062805176,
9.355792999267578
],
[
1.5599089860916138,
-2.3081400394439697,
0.6997510194778442
],
[
1.4893889427185059,
-2.2339680194854736,
9.318136215209961
],
[
2.814042091369629,
0.0716169998049736,
0.6860290169715881
],
[
2.743232011795044,
0.04912000149488449,
9.331817626953125
],
[
1.6393799781799316,
0.8885470032691956,
2.595810890197754
],
[
1.6401790380477905,
0.8884069919586182,
11.627838134765625
],
[
2.9383249282836914,
3.097728967666626,
2.6432199478149414
],
[
2.915679931640625,
3.1711668968200684,
11.635149955749512
],
[
2.849195957183838,
-1.3738800287246704,
2.6398839950561523
],
[
2.9012858867645264,
-1.4023970365524292,
11.664847373962402
],
[
4.108938217163086,
0.8338339924812317,
2.671915054321289
],
[
4.146705150604248,
0.8942480087280273,
11.644000053405762
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1524369272095720965603069627735598450586872620087833386369690630236764930180897706900782858670245221733627969813917895504086409987788815714355705545085174 | 1 | VASP | DFT-PBE | null | [
[
-0.42572465538978577,
0.2192763388156891,
1.0683482885360718
],
[
-0.3725150525569916,
-0.10200513154268265,
-1.2547162771224976
],
[
0.1932937204837799,
-0.09905173629522324,
0.9361863732337952
],
[
0.4202912449836731,
0.13244609534740448,
-1.3088760375976562
],
[
0.12640388309955597,
0.10932590067386627,
1.2952942848205566
],
[
-0.025677330791950226,
-0.07649470865726471,
-2.1345722675323486
],
[
0.6509851217269897,
-0.007466400042176247,
1.2058995962142944
],
[
0.8387384414672852,
0.023357480764389038,
-2.361605405807495
],
[
-0.5154199600219727,
0.08641783148050308,
0.15260623395442963
],
[
0.19827283918857574,
0.6502168774604797,
1.0668691396713257
],
[
-0.06991364806890488,
-0.012797820381820202,
-0.03520004823803902
],
[
0.42426052689552307,
-0.5316959023475647,
1.0137248039245605
],
[
-0.19324813783168793,
0.12178079783916473,
0.058285489678382874
],
[
-0.7233431935310364,
0.6970177292823792,
1.23969304561615
],
[
0.28133127093315125,
0.14422088861465454,
0.17765559256076813
],
[
-0.3525369465351105,
-0.07564648985862732,
0.6723120212554932
],
[
0.3411489725112915,
0.2240050584077835,
-0.42189931869506836
],
[
-0.2318154126405716,
0.048650890588760376,
-0.2674998939037323
],
[
0.32562094926834106,
-0.28036147356033325,
-0.7479135394096375
],
[
0.08938033878803253,
-0.17414210736751556,
-0.13573212921619415
],
[
0.017694059759378433,
0.8068663477897644,
-0.5432236194610596
],
[
0.10861141979694366,
0.2076706439256668,
0.058907121419906616
],
[
-0.052375730127096176,
-0.25343620777130127,
-0.8574122786521912
],
[
0.5659809112548828,
0.024317080155014992,
-0.022266879677772522
],
[
-1.3845698833465576,
-0.11616478115320206,
1.9523084163665771
],
[
-0.5718423128128052,
-0.14901866018772125,
-1.1037209033966064
],
[
-0.7377972602844238,
0.07853353768587112,
1.3056262731552124
],
[
-0.20089253783226013,
-0.47906702756881714,
-1.2317510843276978
],
[
0.1614464968442917,
-0.6622485518455505,
1.4248597621917725
],
[
-0.3020489513874054,
0.24225182831287384,
-1.33014976978302
],
[
1.1193008422851562,
-0.43348971009254456,
1.2143751382827759
],
[
0.2969506084918976,
-0.3632577061653137,
-1.086419701576233
]
]
| null | [
[
107.14410400390625,
-0.03449999913573265,
-0.054354000836610794
],
[
-0.03449999913573265,
109.5459976196289,
0.3895449936389923
],
[
-0.054354000836610794,
0.3895449936389923,
120.05400085449219
]
]
| true | null | null | -102.394112 | null | 1.10236 | 2.506234 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:06:29 | 7430211052857831679177903261925352140818708703258754843235326523818048913722005088094995532192510785665520504961834649103510335965655122862288502228879817 | PO_7430211052857831679177903 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T960_1_mp-1183144_elastic_13"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 4430927468723916883755422009831238604746992944195414045230297829697806833864121657960896387782690271783839608122857671047925241330677760648640454184697158 | CO_4430927468723916883755422 | 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
]
]
| [
[
0.18833500146865845,
0.4882349967956543,
0.7779989838600159
],
[
6.188492774963379,
5.901379108428955,
3.0000929832458496
],
[
5.784520149230957,
4.6301188468933105,
0.8278970122337341
],
[
0.6724730134010315,
1.791113018989563,
3.356105089187622
],
[
2.2035109996795654,
0.22168999910354614,
4.056995868682861
],
[
3.7985150814056396,
5.03433084487915,
3.9027979373931885
],
[
3.3317039012908936,
3.811880111694336,
1.841176986694336
],
[
3.0362040996551514,
2.573906898498535,
4.1585588455200195
],
[
2.6221890449523926,
1.4203180074691772,
1.7936689853668213
],
[
1.1828700304031372,
3.0594170093536377,
1.1949679851531982
],
[
1.7220920324325562,
5.547118186950684,
1.7500109672546387
],
[
1.4249999523162842,
4.168577194213867,
3.579430103302002
],
[
4.571383953094482,
1.0075329542160034,
3.282987117767334
],
[
5.120059967041016,
2.2923130989074707,
0.7154409885406494
],
[
5.548257827758789,
3.4731099605560303,
2.8907299041748047
],
[
4.132384777069092,
6.106949806213379,
1.517132043838501
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6918578862195049584143009392153087762882840216032957262100297508247391154624433304628325582658734056164311782984894944616208946362736816707426999252423818 | 1 | VASP | DFT-PBE | null | [
[
-1.5281102657318115,
1.180539846420288,
0.8423070907592773
],
[
0.4029298424720764,
-1.2424712181091309,
0.9841238260269165
],
[
1.2059824466705322,
-0.1811789870262146,
-1.976409673690796
],
[
-0.8259071111679077,
0.5402303338050842,
-1.0231730937957764
],
[
0.6186245083808899,
-0.49706652760505676,
-0.07396125048398972
],
[
0.9947699308395386,
-1.2789231538772583,
-0.2717096507549286
],
[
1.5127167701721191,
-0.8053331971168518,
-0.4733990728855133
],
[
0.05231301859021187,
0.43289074301719666,
-1.0046178102493286
],
[
0.46286138892173767,
-0.4783173203468323,
0.7527092695236206
],
[
-2.8795111179351807,
0.1166536808013916,
0.06608846783638
],
[
1.1182464361190796,
-0.505574643611908,
-1.2747315168380737
],
[
-0.7555071115493774,
0.8077077269554138,
1.0529894828796387
],
[
0.2522028386592865,
1.7329232692718506,
0.9914749264717102
],
[
0.15957054495811462,
-0.05532445013523102,
1.451992392539978
],
[
-0.9968621730804443,
-0.1948843151330948,
1.3281303644180298
],
[
0.2056930512189865,
0.4280920922756195,
-1.3718843460083008
]
]
| null | [
[
80.48875427246094,
-18.65540885925293,
3.194895029067993
],
[
-18.65540885925293,
87.33038330078125,
-1.48403000831604
],
[
3.194895029067993,
-1.48403000831604,
66.37810516357422
]
]
| true | null | null | -44.388622 | null | 1.66131 | 2.882631 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:40:48 | 11919805115495293186145136454316031757954751461363048688303029625094593161558052086254890750497439672884852632403549336974638756335135964316853679768058342 | PO_1191980511549529318614513 | {"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_3"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 13314138453759543609197064710280661859034801047085502555635801679692914477065521490008056537252623046169353178413893549261153633863299187201998211687394106 | CO_1331413845375954360919706 | 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
]
]
| [
[
0.19807399809360504,
1.9772759675979614,
3.142796039581299
],
[
0.03286299854516983,
1.9731719493865967,
15.49820613861084
],
[
0.2104800045490265,
5.850668907165527,
3.1381289958953857
],
[
0.07885999977588654,
5.835484027862549,
15.475752830505371
],
[
3.924597978591919,
1.9731580018997192,
3.1049609184265137
],
[
3.941565990447998,
1.972754955291748,
15.474726676940918
],
[
3.9308059215545654,
5.891294956207275,
3.087754964828491
],
[
3.940169095993042,
5.881171226501465,
15.452549934387207
],
[
1.9770820140838623,
0.20096799731254578,
3.137692928314209
],
[
1.9734530448913574,
0.03235799819231033,
15.498252868652344
],
[
1.9738479852676392,
3.9231789112091064,
3.1040890216827393
],
[
1.9729989767074585,
3.941488027572632,
15.474478721618652
],
[
5.849483966827393,
0.21167400479316711,
3.139688014984131
],
[
5.835371017456055,
0.07883399724960327,
15.475797653198242
],
[
5.891219139099121,
3.9294679164886475,
3.0889248847961426
],
[
5.8810858726501465,
3.9406309127807617,
15.452326774597168
],
[
1.9923650026321411,
1.9935100078582764,
3.0158638954162598
],
[
1.970965027809143,
1.9710290431976318,
13.65394115447998
],
[
1.9940650463104248,
5.7162580490112305,
2.9007129669189453
],
[
1.9714499711990356,
5.8993239402771,
13.634153366088867
],
[
5.717704772949219,
1.9934779405593872,
2.8614330291748047
],
[
5.9000349044799805,
1.9718209505081177,
13.633989334106445
],
[
5.7339091300964355,
5.7341389656066895,
2.6579060554504395
],
[
5.900917053222656,
5.900843143463135,
13.618146896362305
],
[
0.01068899966776371,
0.011462000198662281,
4.943926811218262
],
[
0.013195999898016453,
0.013372000306844711,
17.33363914489746
],
[
0.013718999922275543,
3.9428160190582275,
4.930726051330566
],
[
0.013934999704360962,
3.9422459602355957,
17.318933486938477
],
[
3.942889928817749,
0.013648999854922295,
4.930635929107666
],
[
3.942106008529663,
0.013760999776422977,
17.31890869140625
],
[
3.9437201023101807,
3.9439499378204346,
4.9095139503479
],
[
3.9432389736175537,
3.9430220127105713,
17.29867935180664
],
[
1.9742729663848877,
0.030841000378131866,
9.25965404510498
],
[
1.9768270254135132,
0.20066100358963013,
21.621307373046875
],
[
1.9737190008163452,
3.9415669441223145,
9.281637191772461
],
[
1.9741719961166382,
3.9234519004821777,
21.654836654663086
],
[
5.835203170776367,
0.07723800092935562,
9.281453132629395
],
[
5.850636959075928,
0.21136200428009033,
21.620004653930664
],
[
5.881741046905518,
3.9404449462890625,
9.3032808303833
],
[
5.8903398513793945,
3.930063009262085,
21.671062469482422
],
[
0.030762000009417534,
1.9736169576644897,
9.260194778442383
],
[
0.19850799441337585,
1.9764729738235474,
21.617128372192383
],
[
0.07747600227594376,
5.8352580070495605,
9.28141975402832
],
[
0.21070100367069244,
5.849595069885254,
21.62127113342285
],
[
3.9410998821258545,
1.9730629920959473,
9.280794143676758
],
[
3.924757957458496,
1.9742259979248047,
21.654613494873047
],
[
3.9399900436401367,
5.88150691986084,
9.30292797088623
],
[
3.9306468963623047,
5.890873908996582,
21.67208480834961
],
[
0.012587999925017357,
0.012246999889612198,
7.427900791168213
],
[
0.011401999741792679,
0.010591999627649784,
19.809837341308594
],
[
0.01272599957883358,
3.942629098892212,
7.441434860229492
],
[
0.01358800008893013,
3.943347930908203,
19.823471069335938
],
[
3.9413039684295654,
0.012928999960422516,
7.441646099090576
],
[
3.9423999786376953,
0.013621999882161617,
19.823801040649414
],
[
3.942781925201416,
3.943286895751953,
7.46164083480835
],
[
3.9437060356140137,
3.943419933319092,
19.84521484375
],
[
1.9713510274887085,
1.971835970878601,
11.109639167785645
],
[
1.99241304397583,
1.9932459592819214,
21.7449893951416
],
[
1.971724033355713,
5.900414943695068,
11.129029273986816
],
[
1.9946420192718506,
5.7160749435424805,
21.85818862915039
],
[
5.901144981384277,
1.9715770483016968,
11.129732131958008
],
[
5.718023777008057,
1.99379301071167,
21.896568298339844
],
[
5.901409149169922,
5.9012298583984375,
11.143527030944824
],
[
5.734165191650391,
5.734340190887451,
22.10341453552246
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5270985572245700834074226736693573250388846834732308295627644703539271271542969131840884981059656591730890262842178028544019853521552570404560595293734559 | 1 | VASP | DFT-PBE | null | [
[
7.011589050292969,
0.6481869220733643,
3.8541338443756104
],
[
3.3290865421295166,
0.2830318808555603,
2.1763017177581787
],
[
5.358541488647461,
-2.306638479232788,
4.041735649108887
],
[
5.838005065917969,
-5.855187892913818,
-0.02375715970993042
],
[
-4.897170066833496,
0.20222905278205872,
1.7939491271972656
],
[
-0.19802412390708923,
0.2156939059495926,
-0.013530829921364784
],
[
-3.364466667175293,
-1.28072190284729,
0.779922366142273
],
[
-0.26724210381507874,
-3.3360960483551025,
-2.205070972442627
],
[
0.6407537460327148,
7.112051486968994,
3.314323663711548
],
[
0.2776143550872803,
3.335644245147705,
2.173970937728882
],
[
0.19625158607959747,
-5.060513973236084,
1.5119602680206299
],
[
0.21446412801742554,
-0.19883480668067932,
-0.01259628962725401
],
[
-2.353311777114868,
5.483150959014893,
4.328855037689209
],
[
-5.85586404800415,
5.837634563446045,
-0.02006434090435505
],
[
-1.3093905448913574,
-3.3890812397003174,
0.9402724504470825
],
[
-3.330561876296997,
-0.2754439413547516,
-2.199075222015381
],
[
5.6120219230651855,
5.637866973876953,
-2.5856027603149414
],
[
-0.057476721704006195,
-0.05825833976268768,
-0.06767217069864273
],
[
6.005520820617676,
-7.984006881713867,
-6.879446983337402
],
[
0.023391619324684143,
-1.3045369386672974,
-1.796399474143982
],
[
-7.971896648406982,
5.89619779586792,
-8.254481315612793
],
[
-1.3059242963790894,
0.023920869454741478,
-1.791230320930481
],
[
-7.71307897567749,
-7.734609603881836,
-15.699572563171387
],
[
-1.1797213554382324,
-1.1787309646606445,
-2.758188247680664
],
[
1.225079894065857,
1.1849223375320435,
4.468544006347656
],
[
1.1603175401687622,
1.1597704887390137,
2.7810018062591553
],
[
1.4538654088974,
0.08791563659906387,
2.7206602096557617
],
[
1.2848855257034302,
-0.03808562085032463,
1.7861754894256592
],
[
0.051872119307518005,
1.431485891342163,
2.7120258808135986
],
[
-0.037608880549669266,
1.2858202457427979,
1.789446473121643
],
[
0.11053763329982758,
0.12615787982940674,
0.38281092047691345
],
[
0.04791099950671196,
0.049413640052080154,
0.05740337818861008
],
[
0.2508251667022705,
3.3275089263916016,
-2.1303677558898926
],
[
0.6338265538215637,
7.1230034828186035,
-3.339237928390503
],
[
0.20448289811611176,
-0.19646893441677094,
0.04411398991942406
],
[
0.19130384922027588,
-5.100271224975586,
-1.533143401145935
],
[
-5.89793062210083,
5.874654769897461,
0.08127761632204056
],
[
-2.3264822959899902,
5.488072872161865,
-4.381594657897949
],
[
-3.373135566711426,
-0.273090660572052,
2.2637739181518555
],
[
-1.276832103729248,
-3.4052016735076904,
-0.9994835257530212
],
[
3.3263282775878906,
0.26279768347740173,
-2.139310359954834
],
[
7.004755973815918,
0.6503312587738037,
-3.8573365211486816
],
[
5.878360271453857,
-5.893008708953857,
0.09012182801961899
],
[
5.339381694793701,
-2.2942464351654053,
-4.0989508628845215
],
[
-0.19090135395526886,
0.21039500832557678,
0.047759201377630234
],
[
-4.9015793800354,
0.20125432312488556,
-1.7996118068695068
],
[
-0.26195138692855835,
-3.3750555515289307,
2.268638849258423
],
[
-3.3094141483306885,
-1.2454500198364258,
-0.8345572352409363
],
[
1.1812047958374023,
1.1823159456253052,
-2.8968405723571777
],
[
1.198974847793579,
1.159110188484192,
-4.329007148742676
],
[
1.3132069110870361,
-0.04006931930780411,
-1.880871057510376
],
[
1.4183939695358276,
0.08443997800350189,
-2.6187288761138916
],
[
-0.03683038055896759,
1.3122960329055786,
-1.8848856687545776
],
[
0.05667607858777046,
1.4026907682418823,
-2.6125621795654297
],
[
0.05061386898159981,
0.04986057057976723,
-0.11497222632169724
],
[
0.11260315775871277,
0.12928663194179535,
-0.3394865393638611
],
[
-0.05819607153534889,
-0.05984849855303764,
0.02905111014842987
],
[
5.6306843757629395,
5.646406650543213,
2.6276533603668213
],
[
0.019750600680708885,
-1.290594458580017,
1.745825171470642
],
[
5.981610298156738,
-7.964774131774902,
6.878457546234131
],
[
-1.2949544191360474,
0.02113370969891548,
1.740328073501587
],
[
-7.980947494506836,
5.882792949676514,
8.199470520019531
],
[
-1.1666626930236816,
-1.1665327548980713,
2.7108190059661865
],
[
-7.716747760772705,
-7.703692436218262,
15.756808280944824
]
]
| null | [
[
501.14898681640625,
-9.919844627380371,
0.016381999477744102
],
[
-9.919844627380371,
502.2580261230469,
0.03756900131702423
],
[
0.016381999477744102,
0.03756900131702423,
130.3018035888672
]
]
| true | null | null | -73.048721 | null | 5.02544 | 19.161735 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:31:07 | 277345195634827585185048162300107530610845536528191895247238738924767682423726834199021592209527877640234266881164387763690815427805823404000667310654976 | PO_2773451956348275851850481 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter0_T240_8_mp-1239196_elastic_7"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 8901528529234266373888203416315840805370914218862304255462846094080253480187316362771531895440486753435778996731750961517471539343460040694403730508667543 | CO_8901528529234266373888203 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
7.350852966308594,
0,
0
],
[
0,
10.50121784210205,
0
],
[
0,
0,
8.077859878540039
]
]
| [
[
0.28628799319267273,
10.454907417297363,
0.0177180003374815
],
[
0.4571110010147095,
10.309412956237793,
4.072927951812744
],
[
0.29465600848197937,
4.22910213470459,
0.07605800032615662
],
[
0.40376099944114685,
4.1520209312438965,
4.180666923522949
],
[
4.0695319175720215,
10.476410865783691,
8.073938369750977
],
[
4.115736961364746,
0.11993200331926346,
4.014181137084961
],
[
4.089284896850586,
4.158562183380127,
0.0631600022315979
],
[
3.92602801322937,
4.046792030334473,
4.11782693862915
],
[
0.3271099925041199,
1.971619963645935,
2.0932090282440186
],
[
0.36408400535583496,
1.921360969543457,
6.088160037994385
],
[
0.29105499386787415,
6.2082438468933105,
2.135481119155884
],
[
0.4847620129585266,
6.306966781616211,
6.148126125335693
],
[
4.048739910125732,
1.9788730144500732,
1.9566149711608887
],
[
4.09572696685791,
2.0173048973083496,
6.117067813873291
],
[
4.159104824066162,
6.0849809646606445,
2.0530478954315186
],
[
3.952173948287964,
6.405407905578613,
6.246697902679443
],
[
2.1027050018310547,
10.460226058959961,
1.802163004875183
],
[
2.1114609241485596,
10.33621883392334,
6.21869421005249
],
[
1.9789479970932007,
4.030700206756592,
2.081403970718384
],
[
2.2473249435424805,
3.9464991092681885,
6.228390216827393
],
[
5.712574005126953,
10.31857967376709,
2.0808379650115967
],
[
5.680273056030273,
10.413984298706055,
6.0498809814453125
],
[
5.72642707824707,
3.9884440898895264,
2.1178159713745117
],
[
5.691877841949463,
4.209846019744873,
6.0276079177856445
],
[
1.898589015007019,
2.181670904159546,
8.075553894042969
],
[
2.1489648818969727,
2.1012959480285645,
3.9787070751190186
],
[
2.1490039825439453,
6.196539878845215,
0.14931100606918335
],
[
2.1550040245056152,
6.18867301940918,
4.056201934814453
],
[
5.755706787109375,
2.1190290451049805,
0.09189900010824203
],
[
5.767523765563965,
2.114387035369873,
4.12338399887085
],
[
5.829917907714844,
6.271845817565918,
0.03952600061893463
],
[
5.85322380065918,
6.353754997253418,
4.146022796630859
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4087577567519725082266947196292231540881811442162805352611984726744959638457418640468813438580203313790440591280205539350990530724845861797425232692924753 | 1 | VASP | DFT-PBE | null | [
[
-0.9827092885971069,
-0.2304406762123108,
-0.09749147295951843
],
[
-0.2143322229385376,
0.04389932006597519,
-0.164428249001503
],
[
-0.7604544758796692,
0.009188960306346416,
-0.31662195920944214
],
[
-0.7191599011421204,
-0.09717708826065063,
0.2314596325159073
],
[
-0.3216206729412079,
-0.24312804639339447,
0.07883399724960327
],
[
-1.3436274528503418,
-0.6937006711959839,
0.17309577763080597
],
[
-0.8004478216171265,
-0.008299210108816624,
0.14722461998462677
],
[
-0.12076465785503387,
0.5550310015678406,
-0.38748180866241455
],
[
-0.9154102206230164,
-0.20884375274181366,
0.1221705824136734
],
[
-0.847950279712677,
0.25523841381073,
-0.6043203473091125
],
[
-0.2930885851383209,
0.19314758479595184,
-0.18376494944095612
],
[
-0.250631183385849,
-0.0403924398124218,
-0.006998470053076744
],
[
-1.0891871452331543,
0.07460320740938187,
0.3489745259284973
],
[
-0.9426315426826477,
0.04529096931219101,
0.19122524559497833
],
[
-0.6780000329017639,
0.4738636612892151,
0.3161584436893463
],
[
-0.22194482386112213,
0.006265319883823395,
-0.5359638929367065
],
[
0.48576730489730835,
-0.2999972403049469,
0.8103371858596802
],
[
0.5173071622848511,
-0.11934924870729446,
-0.4503871500492096
],
[
1.1012076139450073,
0.45170357823371887,
-0.22256220877170563
],
[
-0.29388201236724854,
0.9235646724700928,
-0.5248667001724243
],
[
0.8944939374923706,
-0.19973285496234894,
-0.2957392632961273
],
[
0.9848562479019165,
-0.4810592830181122,
0.033562079071998596
],
[
1.097914695739746,
0.35281112790107727,
0.23109495639801025
],
[
0.8878170847892761,
0.12526969611644745,
0.32429900765419006
],
[
1.4234579801559448,
-0.7448126673698425,
0.6205379962921143
],
[
0.15709921717643738,
-0.7195560336112976,
0.5078665018081665
],
[
0.18862764537334442,
0.22823114693164825,
0.251857727766037
],
[
0.5117045044898987,
0.35096731781959534,
0.005372209940105677
],
[
1.1640921831130981,
-0.30619171261787415,
-0.4953114986419678
],
[
1.060760498046875,
0.0032052299939095974,
-0.2809375822544098
],
[
0.4249516725540161,
0.31685397028923035,
-0.12317030131816864
],
[
-0.10413520038127899,
-0.016421010717749596,
0.29595422744750977
]
]
| null | [
[
22.238628387451172,
-1.0826009511947632,
-0.11635199934244156
],
[
-1.0826009511947632,
3.0805070400238037,
-0.9729729890823364
],
[
-0.11635199934244156,
-0.9729729890823364,
15.698795318603516
]
]
| true | null | null | -110.949181 | null | 0.863269 | 1.722221 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:37:30 | 13017976832111787408929139656894128100930726829521213507540499327703762802294495201981499954606073140228762484640526369242778390907107209423147151368761074 | PO_1301797683211178740892913 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T960_0_mp-134_elastic_18"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 2822572774542802709887436383636452425941346460390126603982532611748276553872211994535443120908169903910849783775227903920317064196555868601687185983769964 | CO_2822572774542802709887436 | 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
]
]
| [
[
0.31744301319122314,
0.2745969891548157,
0.25576698780059814
],
[
0.31843799352645874,
0.29370900988578796,
3.194262981414795
],
[
0.31690099835395813,
3.1588189601898193,
0.3029100000858307
],
[
0.28475600481033325,
3.150623083114624,
3.1714510917663574
],
[
3.1696441173553467,
0.28217700123786926,
0.28333500027656555
],
[
3.1857750415802,
0.28949499130249023,
3.1761600971221924
],
[
3.186372995376587,
3.157078981399536,
0.31771498918533325
],
[
3.2089810371398926,
3.1608870029449463,
3.150585889816284
],
[
1.768301010131836,
1.7394540309906006,
1.761144995689392
],
[
1.7699060440063477,
1.762287974357605,
4.597578048706055
],
[
1.7448580265045166,
4.605810165405273,
1.7452460527420044
],
[
1.7564890384674072,
4.583035945892334,
4.6052680015563965
],
[
4.640120983123779,
1.7096400260925293,
1.7252470254898071
],
[
4.627234935760498,
1.7333550453186035,
4.630154132843018
],
[
4.65148401260376,
4.631464958190918,
1.72959303855896
],
[
4.650455951690674,
4.619911193847656,
4.642940998077393
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8032728464357001412312457134643937040455755939783599751284657639407741598453894672103065058664893909483439632244151816771665286628185428559134631017060857 | 1 | VASP | DFT-PBE | null | [
[
-0.17823559045791626,
-0.22467398643493652,
-0.24102583527565002
],
[
-0.5699024200439453,
-0.5603917837142944,
0.0860353410243988
],
[
-0.5537304282188416,
0.06869380921125412,
-0.5539722442626953
],
[
-0.6289263963699341,
0.2838849127292633,
0.09083178639411926
],
[
0.04283469170331955,
-0.5441156625747681,
-0.4960549771785736
],
[
0.2590535283088684,
-0.791641354560852,
0.21575231850147247
],
[
0.24696442484855652,
0.3363879919052124,
-0.6920539736747742
],
[
0.43086227774620056,
0.43649840354919434,
0.25271567702293396
],
[
-0.46381595730781555,
-0.4146410822868347,
-0.38728079199790955
],
[
-0.17192159593105316,
-0.21743501722812653,
0.7660390734672546
],
[
-0.17408910393714905,
0.6949249505996704,
-0.07095333188772202
],
[
-0.05064219981431961,
0.5047459602355957,
0.5096850991249084
],
[
0.6464456915855408,
-0.29507818818092346,
-0.17909106612205505
],
[
0.48137861490249634,
-0.1368284821510315,
0.5448154807090759
],
[
0.4658363461494446,
0.5683035850524902,
-0.13196879625320435
],
[
0.21780602633953094,
0.29138824343681335,
0.28651759028434753
]
]
| null | [
[
48.505714416503906,
0.06469999998807907,
0.039225999265909195
],
[
0.06469999998807907,
48.48860549926758,
-0.0036430000327527523
],
[
0.039225999265909195,
-0.0036430000327527523,
48.4279670715332
]
]
| true | null | null | -51.608204 | null | 0.712436 | 0.860438 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:18:16 | 11193538599387145063970361368433685529028017379240387462948572880300216272561063341357305762976824101476606108605155811981928852740411179660978461184408442 | PO_1119353859938714506397036 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T240_2_mp-998860_elastic_9"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 317070334861690376221268111983340181056413262281628803971868559820638530397875147999764888658286648217524097809159911737488205505721540093996286529250545 | CO_3170703348616903762212681 | 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
]
]
| [
[
0.12093900144100189,
0.03391199931502342,
4.700520038604736
],
[
0.15921099483966827,
0.059797998517751694,
13.955726623535156
],
[
1.4622989892959595,
2.4680120944976807,
4.67001485824585
],
[
1.4956049919128418,
2.435245990753174,
13.968343734741211
],
[
1.4799909591674805,
-2.395550012588501,
4.698273181915283
],
[
1.5192539691925049,
-2.3590590953826904,
13.94748306274414
],
[
2.8365590572357178,
0.029006000608205795,
4.681046962738037
],
[
2.824043035507202,
0.01690400019288063,
13.952363014221191
],
[
1.5638929605484009,
-0.7624989748001099,
6.982294082641602
],
[
1.521528959274292,
-0.7882159948348999,
15.983810424804688
],
[
2.8584749698638916,
1.6643730401992798,
7.036643028259277
],
[
2.7585530281066895,
1.6464409828186035,
15.883652687072754
],
[
2.868623971939087,
-3.177947998046875,
7.023509979248047
],
[
3.0232961177825928,
-3.146230936050415,
15.895013809204102
],
[
4.230937957763672,
-0.7980300188064575,
7.057582855224609
],
[
4.224184989929199,
-0.7458480000495911,
15.754307746887207
],
[
0.1023240014910698,
-0.026889000087976456,
0.5247880220413208
],
[
0.10858000069856644,
0.05075699836015701,
9.332475662231445
],
[
1.436553955078125,
2.434420108795166,
0.49727800488471985
],
[
1.4775689840316772,
2.4390649795532227,
9.35964298248291
],
[
1.585737943649292,
-2.400808095932007,
0.44405001401901245
],
[
1.4725769758224487,
-2.377859115600586,
9.359752655029297
],
[
2.9251859188079834,
0.05048299953341484,
0.39211899042129517
],
[
2.8094680309295654,
0.04077000170946121,
9.333318710327148
],
[
1.558716058731079,
0.878574013710022,
2.397670030593872
],
[
1.5569299459457397,
0.8882960081100464,
11.638407707214355
],
[
2.910043954849243,
3.2632339000701904,
2.4176149368286133
],
[
2.9439480304718018,
3.3002960681915283,
11.670676231384277
],
[
2.922015905380249,
-1.527637004852295,
2.3824360370635986
],
[
2.862761974334717,
-1.5303529500961304,
11.67905330657959
],
[
4.255710124969482,
0.8574349880218506,
2.416522979736328
],
[
4.2919230461120605,
0.8410099744796753,
11.639871597290039
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3075059109685431180795500119097865877396435069807541275729496545593233770164386016574264826670868605534693081477114219719180984071509182038258060781786192 | 1 | VASP | DFT-PBE | null | [
[
2.287583827972412,
-0.017039939761161804,
0.2538105845451355
],
[
2.322403907775879,
-0.18563619256019592,
-3.5058302879333496
],
[
0.3531460165977478,
-2.520392656326294,
0.3367416262626648
],
[
0.15683075785636902,
-2.553208351135254,
-4.2515764236450195
],
[
-0.023104039952158928,
2.4398112297058105,
0.17066149413585663
],
[
0.005816739983856678,
1.8197021484375,
-1.71288001537323
],
[
-2.104487180709839,
0.21426205337047577,
0.16118906438350677
],
[
-1.7347561120986938,
0.49966922402381897,
-2.198030471801758
],
[
1.3893489837646484,
-0.011958089657127857,
0.1001787930727005
],
[
0.4731238782405853,
-0.31904688477516174,
-7.72536039352417
],
[
0.02972388081252575,
-2.350693464279175,
-0.12445385009050369
],
[
0.4411931037902832,
-1.0166209936141968,
-6.631843566894531
],
[
0.043609511107206345,
2.103518486022949,
-0.05188634991645813
],
[
-1.0640039443969727,
1.3153070211410522,
-6.947662830352783
],
[
-1.9249502420425415,
0.6440826654434204,
-0.2683001756668091
],
[
-1.4529087543487549,
1.2349554300308228,
-4.244690895080566
],
[
1.8859375715255737,
-0.023323770612478256,
5.585641384124756
],
[
2.177220106124878,
-0.2692417502403259,
-0.037462931126356125
],
[
1.2920421361923218,
-1.2390433549880981,
5.924663543701172
],
[
0.058830149471759796,
-1.9276231527328491,
0.08041411638259888
],
[
0.07223910838365555,
1.302866816520691,
6.532431125640869
],
[
0.045654598623514175,
2.397982597351074,
-0.08446657657623291
],
[
-1.1975555419921875,
0.49487656354904175,
7.183477878570557
],
[
-1.7443830966949463,
-0.14263521134853363,
-0.010290339589118958
],
[
1.7404253482818604,
-0.4539473354816437,
2.064410924911499
],
[
2.0249314308166504,
0.20757663249969482,
0.013830360025167465
],
[
0.6352519392967224,
-2.9954988956451416,
2.9840362071990967
],
[
-0.3178097605705261,
-2.7619848251342773,
-0.11946205049753189
],
[
-1.4327905178070068,
2.213139772415161,
3.3319976329803467
],
[
0.25335052609443665,
1.9242814779281616,
-0.1813599169254303
],
[
-2.201953411102295,
-0.0803191289305687,
3.246382236480713
],
[
-2.4899635314941406,
0.056163039058446884,
0.1256142258644104
]
]
| null | [
[
129.3191680908203,
0.21674799919128418,
-0.1891690045595169
],
[
0.21674799919128418,
143.52679443359375,
-1.1563860177993774
],
[
-0.1891690045595169,
-1.1563860177993774,
141.29483032226562
]
]
| true | null | null | -89.672188 | null | 3.652874 | 7.746408 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:40:17 | 11249066845799150572124833555400861254467079688166013310917348771816462420025836355988865996727409004663640576079649804025209191802763783639858001749478904 | PO_1124906684579915057212483 | {"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_19"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 5719669874623246154228425872756506034620325181350588538156095972720518574787372017933062517421623645405257274688714303254782305190478790266536325650719192 | CO_5719669874623246154228425 | 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
]
]
| [
[
0.33391401171684265,
0.2702620029449463,
0.35385799407958984
],
[
6.089098930358887,
0.2516529858112335,
3.1418559551239014
],
[
0.30974099040031433,
3.2249419689178467,
0.35744500160217285
],
[
6.057629108428955,
3.2167179584503174,
3.1781399250030518
],
[
3.333164930343628,
0.24901700019836426,
0.5382429957389832
],
[
3.2381339073181152,
0.2563450038433075,
3.1563849449157715
],
[
3.308772087097168,
3.2180490493774414,
0.4884589910507202
],
[
3.2487969398498535,
3.1840949058532715,
3.201975107192993
],
[
1.731266975402832,
1.7536829710006714,
1.7304999828338623
],
[
1.6291500329971313,
1.7185180187225342,
4.3934102058410645
],
[
1.710785984992981,
4.68756103515625,
1.7267910242080688
],
[
1.639214038848877,
4.674417018890381,
4.388819217681885
],
[
4.7526350021362305,
1.743124008178711,
1.745987057685852
],
[
4.685144901275635,
1.6669889688491821,
4.544954776763916
],
[
4.750654220581055,
4.649578094482422,
1.7487119436264038
],
[
4.59594202041626,
4.702393054962158,
4.555932998657227
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9333586442053600233991410073732133279864907040538214142340249487734663654849593078642381112787711389982398491762120260813929730428332937531598402283209706 | 1 | VASP | DFT-PBE | null | [
[
0.6158930659294128,
0.09818817675113678,
-0.07583834230899811
],
[
-0.16172420978546143,
0.06044264882802963,
-0.372114896774292
],
[
0.8379160761833191,
-0.3359470069408417,
-0.3273671865463257
],
[
0.024209709838032722,
-0.11750225722789764,
-0.05663822963833809
],
[
0.05344872176647186,
0.17583152651786804,
-0.4942319989204407
],
[
-0.39530059695243835,
0.33471179008483887,
-0.3532803952693939
],
[
0.08218298107385635,
-0.21320733428001404,
-0.49980974197387695
],
[
-0.2842440903186798,
-0.060148708522319794,
-0.34214624762535095
],
[
0.16276371479034424,
0.06808651983737946,
0.2693057060241699
],
[
0.002284819958731532,
0.18860122561454773,
0.53504478931427
],
[
0.45458269119262695,
-0.530222475528717,
0.45105597376823425
],
[
0.03729638829827309,
-0.052675969898700714,
0.5365952849388123
],
[
0.01503473985940218,
0.10927382111549377,
0.10974255949258804
],
[
-0.9063994288444519,
0.34376347064971924,
0.24103322625160217
],
[
-0.00830535963177681,
-0.007087890058755875,
0.23410506546497345
],
[
-0.5296129584312439,
-0.062087830156087875,
0.14453883469104767
]
]
| null | [
[
53.89847946166992,
-0.19969800114631653,
13.69368839263916
],
[
-0.19969800114631653,
64.38037109375,
-0.17486800253391266
],
[
13.69368839263916,
-0.17486800253391266,
69.33550262451172
]
]
| true | null | null | -47.016682 | null | 0.530413 | 0.998915 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:28:53 | 1505939874168335972835633657334522485158220655960451613539136551635303534915394460129034842242199397492553163531437933696464237273670995659167381651717722 | PO_1505939874168335972835633 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T240_2_mp-998860_elastic_4"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 5844417396481076682591462578297267647344680403724191407955206448225721034999420964762913082954785310290145176124041152524804529244679074538749593601507403 | CO_5844417396481076682591462 | 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
]
]
| [
[
1.9816160202026367,
0.08947700262069702,
3.044706106185913
],
[
2.250962972640991,
1.7967489957809448,
1.3078889846801758
],
[
3.6502010822296143,
0.28863900899887085,
4.993645191192627
],
[
1.9483580589294434,
0.051628999412059784,
9.43917179107666
],
[
0.06925500184297562,
1.842622995376587,
9.27845287322998
],
[
0.2030549943447113,
0.1660189926624298,
7.463381767272949
],
[
2.08139705657959,
2.02026104927063,
11.225703239440918
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8147337480178523034308345959275160784149553601978767229923614431952448508905283895775188690330485220543248183002748099261268077980748154671209449836883250 | 1 | VASP | DFT-PBE | null | [
[
-0.46774137020111084,
-0.8586474657058716,
0.624541699886322
],
[
0.05362635850906372,
0.850862443447113,
0.07334636151790619
],
[
0.40419191122055054,
-0.057664670050144196,
-0.3920351266860962
],
[
0.6940139532089233,
-0.5432536005973816,
-0.27511677145957947
],
[
-0.2881706953048706,
1.4271687269210815,
0.673247754573822
],
[
-0.24309904873371124,
-0.8545501828193665,
-0.0197873804718256
],
[
-0.1528327763080597,
0.036058101803064346,
-0.6842077970504761
]
]
| null | [
[
-4.669561862945557,
-0.24637900292873383,
1.156730055809021
],
[
-0.24637900292873383,
-1.216675043106079,
-0.183445006608963
],
[
1.156730055809021,
-0.183445006608963,
2.2313830852508545
]
]
| true | null | null | -22.008249 | null | 0.957144 | 1.604093 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:23:37 | 5516866464696879065267646658317217668388232401693323834566179874140225473178769335284421170303705108715795322981470413370836689542357088841106768565103386 | PO_5516866464696879065267646 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter0_T960_8_mp-1239196_vacancies_14"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 2217695333388398001099325119327580714151460208774359149760258498752433425142307086540648967445674601182342237167273836645063987838068805532756317733332279 | CO_2217695333388398001099325 | 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
]
]
| [
[
4.187314987182617,
6.040524005889893,
0.9832829833030701
],
[
0.5812259912490845,
0.22782699763774872,
3.680838108062744
],
[
0.5697550177574158,
3.48675799369812,
0.47093600034713745
],
[
4.2758660316467285,
2.8507540225982666,
4.197387218475342
],
[
2.723886013031006,
0.5105999708175659,
5.192212104797363
],
[
2.8203859329223633,
6.024292945861816,
2.954416036605835
],
[
2.8550848960876465,
2.808558940887451,
6.121596813201904
],
[
2.8751211166381836,
3.7003090381622314,
1.9213440418243408
],
[
2.092500925064087,
1.2334189414978027,
1.3414219617843628
],
[
2.0163629055023193,
2.1495940685272217,
3.5820400714874268
],
[
1.9628629684448242,
5.3955159187316895,
0.5353080034255981
],
[
1.9469469785690308,
4.478621006011963,
4.629063129425049
],
[
4.33227014541626,
1.7701220512390137,
2.0115370750427246
],
[
0.5260890126228333,
1.2444779872894287,
5.989614963531494
],
[
0.6172090172767639,
4.512622833251953,
2.648042917251587
],
[
4.263120174407959,
5.093999862670898,
5.268950939178467
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11682399485953369743814003619876699016165627711684888203829133963936182306974008513838171205411334087285221557558361510186230526278913792930515898443755134 | 1 | VASP | DFT-PBE | null | [
[
-0.006440780125558376,
-0.33691665530204773,
1.1674201488494873
],
[
-0.06580513715744019,
0.7754101753234863,
0.32732313871383667
],
[
0.3676278293132782,
-0.11344145983457565,
-0.5639011859893799
],
[
-0.11492513120174408,
-0.0329178087413311,
0.6774736046791077
],
[
0.7293540239334106,
-0.0544164702296257,
0.6712822914123535
],
[
0.5722526907920837,
-0.5053690671920776,
-0.11079545319080353
],
[
-0.15285246074199677,
-0.07594571262598038,
-0.4424414336681366
],
[
0.3466508388519287,
0.20666256546974182,
0.9814527630805969
],
[
-0.33754581212997437,
-0.05259665846824646,
-0.40959247946739197
],
[
-0.13737371563911438,
0.47321897745132446,
0.25389546155929565
],
[
-0.4561071991920471,
0.03237619996070862,
-1.1473504304885864
],
[
0.5425384044647217,
-0.6388192772865295,
-0.23921309411525726
],
[
-0.15681441128253937,
0.7515779733657837,
0.35818177461624146
],
[
-0.16312314569950104,
0.2873627841472626,
-1.3295007944107056
],
[
0.0023533001076430082,
-0.4235478341579437,
0.11017774045467377
],
[
-0.9699022769927979,
-0.2926536500453949,
-0.304402619600296
]
]
| null | [
[
71.76849365234375,
0.7342950105667114,
-0.3729810118675232
],
[
0.7342950105667114,
73.08129119873047,
-2.4276950359344482
],
[
-0.3729810118675232,
-2.4276950359344482,
75.12215423583984
]
]
| true | null | null | -45.602047 | null | 0.852283 | 1.369949 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:41:09 | 3997483692422874034912122444802743493291828643165748206073241757265856915965483940522102024462608547829764638887612585611351182121756741051151471239624058 | PO_3997483692422874034912122 | {"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_3"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 9195985409301787490365994469179327352697942174153214240851727104367138214585561425060835321998653963892687267469293520517781006701931477490794397133450689 | CO_9195985409301787490365994 | 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
]
]
| [
[
1.8421870470046997,
3.194010019302368,
2.5870399475097656
],
[
8.774974822998047,
0.24426700174808502,
3.348644971847534
],
[
8.235989570617676,
2.8793768882751465,
1.7261090278625488
],
[
1.9924379587173462,
5.310473918914795,
0.13749699294567108
],
[
10.138032913208008,
5.700739860534668,
7.069937229156494
],
[
6.820195198059082,
7.199626922607422,
1.9100420475006104
],
[
0.9255149960517883,
0.9852970242500305,
4.040803909301758
],
[
5.4559807777404785,
5.223645210266113,
5.954296112060547
],
[
3.372560977935791,
2.6726250648498535,
5.259696960449219
],
[
7.594922065734863,
5.198838233947754,
3.2678658962249756
],
[
7.5477190017700195,
5.853200912475586,
7.611162185668945
],
[
7.4862871170043945,
3.0956780910491943,
7.20297908782959
],
[
2.6520299911499023,
5.467394828796387,
5.519221782684326
],
[
6.632695198059082,
1.800029993057251,
3.5922319889068604
],
[
3.6757309436798096,
3.5269789695739746,
8.020054817199707
],
[
4.7614312171936035,
6.469533920288086,
0.04936699941754341
],
[
0.31146499514579773,
0.26818200945854187,
6.460332870483398
],
[
2.8890740871429443,
8.048609733581543,
6.180282115936279
],
[
2.008168935775757,
6.23425817489624,
2.8518478870391846
],
[
10.394179344177246,
5.5387701988220215,
4.24234676361084
],
[
10.019978523254395,
5.02894401550293,
1.6070899963378906
],
[
8.146025657653809,
0.44842401146888733,
7.314130783081055
],
[
8.959617614746094,
2.8157079219818115,
4.479884147644043
],
[
7.009027004241943,
7.255760192871094,
5.060084819793701
],
[
2.7446610927581787,
0.3044449985027313,
1.1878249645233154
],
[
0.6775640249252319,
3.358556032180786,
6.106667995452881
],
[
10.434030532836914,
2.3754560947418213,
0.6068390011787415
],
[
4.507595062255859,
7.212059020996094,
3.696929931640625
],
[
4.305173873901367,
2.0959460735321045,
2.420797109603882
],
[
10.428949356079102,
7.650792121887207,
0.9184280037879944
],
[
5.20948600769043,
0.9696019887924194,
6.698742866516113
],
[
4.990367889404297,
4.818515777587891,
2.1165928840637207
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4194805200799887159626402198364803868219012252508530977694300266875151259168293644148165951452088258782052900227354665083442161774104562871691632185046527 | 1 | VASP | DFT-PBE | null | [
[
-0.1920996606349945,
0.3474300801753998,
-0.0186559297144413
],
[
0.949084460735321,
-0.07970713078975677,
-0.22165854275226593
],
[
-0.7159355282783508,
0.14721818268299103,
0.18701016902923584
],
[
-0.4432562291622162,
0.789244532585144,
0.5869336128234863
],
[
-0.17735563218593597,
0.09690158069133759,
-0.6032136678695679
],
[
-0.5277214050292969,
0.6435023546218872,
-0.7277801036834717
],
[
0.11305800080299377,
0.13365989923477173,
-0.5319422483444214
],
[
-0.03618134930729866,
-0.7102499604225159,
-0.6581622362136841
],
[
0.0190191101282835,
0.08814001828432083,
-0.28699585795402527
],
[
0.4339923560619354,
-0.895548939704895,
0.5074602365493774
],
[
-0.27430322766304016,
-0.11585240066051483,
0.24614661931991577
],
[
-0.19673731923103333,
0.08006227761507034,
-0.5552752017974854
],
[
0.07825253903865814,
-0.38397708535194397,
-0.29752689599990845
],
[
-0.57103031873703,
-0.183525949716568,
0.4257606565952301
],
[
1.0050684213638306,
-1.0011448860168457,
-0.09862571209669113
],
[
-0.3913469910621643,
0.5964265465736389,
0.09931527078151703
],
[
-0.4726041555404663,
0.220988467335701,
0.18883949518203735
],
[
0.03774842992424965,
-0.11015766113996506,
-0.039582181721925735
],
[
0.2835468053817749,
0.02727941982448101,
-0.28540027141571045
],
[
-0.396479994058609,
-0.01713275909423828,
0.6027494072914124
],
[
-0.062205471098423004,
-0.2209140658378601,
0.2490483969449997
],
[
-0.13278254866600037,
0.08843500912189484,
0.09759850800037384
],
[
0.19538475573062897,
0.2683107554912567,
0.42680490016937256
],
[
-0.09567469358444214,
0.19876304268836975,
0.18556678295135498
],
[
-0.24883905053138733,
-0.15220752358436584,
-0.2534434199333191
],
[
0.20750844478607178,
-0.3842580318450928,
-0.10758873075246811
],
[
0.9378412961959839,
-0.17340095341205597,
-0.5778127312660217
],
[
-0.09941098839044571,
0.13752715289592743,
0.07845134288072586
],
[
0.07472027093172073,
0.08280625939369202,
0.09916167706251144
],
[
0.062046200037002563,
0.21248199045658112,
0.7835448384284973
],
[
0.6461021900177002,
0.4488721191883087,
0.10504037141799927
],
[
-0.009390369988977909,
-0.1799888014793396,
0.3942679166793823
]
]
| null | [
[
-15.655655860900879,
-0.3543750047683716,
-1.249567985534668
],
[
-0.3543750047683716,
-20.870315551757812,
-0.443105012178421
],
[
-1.249567985534668,
-0.443105012178421,
-20.017301559448242
]
]
| true | null | null | -109.50898 | null | 0.616694 | 1.422034 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:29:48 | 2190655467472287811917393849654706782844512114698710357891926433245071276374501274300763486485550905829829441879734901074800615523720096579145731569784024 | PO_2190655467472287811917393 | {"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_5"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 5207996764921384218789213488776821554894659582577905110367084245656696025934194542206580150330999643713472337831892518714459376091173128630539046127128370 | CO_5207996764921384218789213 | 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
]
]
| [
[
2.0568149089813232,
0.05214700102806091,
3.093951940536499
],
[
2.006261110305786,
2.043339967727661,
1.36155104637146
],
[
0.049571000039577484,
0.04327100142836571,
4.950689792633057
],
[
1.986382007598877,
0.05473500117659569,
9.392107009887695
],
[
0.0600770004093647,
1.9773249626159668,
9.340033531188965
],
[
0.03253699839115143,
0.09930899739265442,
7.473468780517578
],
[
2.050847053527832,
1.985267996788025,
11.141145706176758
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5840925087372973961447905528415962864131912738288065292751375567264742788642351966049184290391526766177452308673316332446228823046324344541289921885685419 | 1 | VASP | DFT-PBE | null | [
[
-0.07323099672794342,
0.0540086105465889,
0.3575689494609833
],
[
0.0038547199219465256,
-0.06920921802520752,
-0.3500128984451294
],
[
0.07645461708307266,
-0.004526560194790363,
-0.4095470905303955
],
[
0.1762409210205078,
-0.2591855227947235,
-0.4303469657897949
],
[
-0.08182522654533386,
0.3485850393772125,
-0.10570138692855835
],
[
-0.027643879875540733,
-0.20074909925460815,
0.43085458874702454
],
[
-0.07384016364812851,
0.13108091056346893,
0.5072232484817505
]
]
| null | [
[
-3.75667405128479,
-0.034662000834941864,
0.1242310032248497
],
[
-0.034662000834941864,
-1.640362024307251,
0.7690380215644836
],
[
0.1242310032248497,
0.7690380215644836,
0.06233799830079079
]
]
| true | null | null | -22.480003 | null | 0.436192 | 0.532388 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:34:02 | 12315660644200075535762941970358833758901767017740213415334408466956607183983140986515014536744103561919786330241703990278551765914308987765069540349133659 | PO_1231566064420007553576294 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter0_T960_8_mp-1239196_vacancies_10"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 1955228048067860022168807978598231906970180272504195030583725529527274912385321379477760540819320700828293865615652840969120495220410511823810501179429810 | CO_1955228048067860022168807 | 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
]
]
| [
[
4.373696804046631,
4.979419231414795,
2.63688588142395
],
[
5.972858905792236,
0.6153389811515808,
15.530274391174316
],
[
5.446310043334961,
6.713125228881836,
0.9566519856452942
],
[
6.942016124725342,
9.086726188659668,
17.287307739257812
],
[
6.276939868927002,
6.464795112609863,
6.169890880584717
],
[
6.2858967781066895,
3.1426889896392822,
16.60411262512207
],
[
3.9577229022979736,
7.220792770385742,
3.9303340911865234
],
[
7.464670181274414,
7.594604969024658,
9.177960395812988
],
[
0.9264770150184631,
5.757023811340332,
1.731613039970398
],
[
4.959925174713135,
0.6542710065841675,
18.371196746826172
],
[
7.6774468421936035,
6.2183308601379395,
24.188175201416016
],
[
0.9209110140800476,
3.869719982147217,
16.7685604095459
],
[
7.283857822418213,
0.3082149922847748,
12.60554313659668
],
[
1.9956519603729248,
0.2565099895000458,
17.244102478027344
],
[
2.360943078994751,
5.046947002410889,
4.460049152374268
],
[
0.1863269954919815,
3.095036029815674,
14.019740104675293
],
[
6.996656894683838,
4.116215229034424,
0.8607860207557678
],
[
3.5660738945007324,
9.03624439239502,
14.031327247619629
],
[
4.273284912109375,
4.3868279457092285,
24.46698570251465
],
[
1.6246529817581177,
5.847911834716797,
12.366942405700684
],
[
1.4217000007629395,
3.21730899810791,
2.9081430435180664
],
[
0.9408980011940002,
6.852732181549072,
17.463167190551758
],
[
1.7352279424667358,
4.188591003417969,
24.535987854003906
],
[
5.608071804046631,
5.325995922088623,
9.326266288757324
],
[
6.456940174102783,
3.382275104522705,
7.450316905975342
],
[
6.024077892303467,
6.5787248611450195,
11.79788589477539
],
[
6.782398223876953,
5.1893720626831055,
3.5761349201202393
],
[
2.9884870052337646,
2.820322036743164,
18.556764602661133
],
[
0.15635499358177185,
4.2219038009643555,
5.616631031036377
],
[
7.717413902282715,
1.3860529661178589,
18.334257125854492
],
[
4.337955951690674,
4.404725074768066,
6.089622974395752
],
[
5.061535835266113,
4.8161139488220215,
13.525629043579102
],
[
1.9728970527648926,
3.7105860710144043,
7.551011085510254
],
[
0.9141460061073303,
9.0621976852417,
18.9932861328125
],
[
2.4914979934692383,
3.608690023422241,
12.894749641418457
],
[
6.201727867126465,
2.0391390323638916,
20.63900375366211
],
[
0.5459349751472473,
9.454387664794922,
14.922989845275879
],
[
2.890408992767334,
4.566585063934326,
22.09984588623047
],
[
4.258162021636963,
3.6670639514923096,
10.839621543884277
],
[
0.7449250221252441,
5.890244960784912,
21.497316360473633
],
[
1.320381999015808,
2.1509170532226562,
9.98239803314209
],
[
6.663370132446289,
7.039079189300537,
19.714534759521484
],
[
3.3059020042419434,
7.823285102844238,
11.630070686340332
],
[
2.6599628925323486,
6.736023902893066,
24.445072174072266
],
[
2.63775897026062,
8.714462280273438,
9.29930305480957
],
[
6.3506388664245605,
4.558199882507324,
20.221149444580078
],
[
6.702053070068359,
3.7989020347595215,
11.72628402709961
],
[
4.423669815063477,
6.1118011474609375,
18.747901916503906
],
[
5.026985168457031,
10.079634666442871,
11.134325981140137
],
[
6.4580841064453125,
5.816781997680664,
17.15960121154785
],
[
0.4362640082836151,
4.899590969085693,
9.487371444702148
],
[
0.6780170202255249,
6.341526985168457,
14.691347122192383
],
[
2.4335219860076904,
6.592717170715332,
6.707602024078369
],
[
6.013575077056885,
8.290680885314941,
13.669998168945312
],
[
4.091250896453857,
2.273190975189209,
15.380508422851562
],
[
5.323182106018066,
7.063638210296631,
22.068279266357422
],
[
2.09660005569458,
0.23841899633407593,
11.805685043334961
],
[
3.3865389823913574,
8.310627937316895,
17.884389877319336
],
[
4.435157775878906,
1.810837984085083,
12.736045837402344
],
[
6.206695079803467,
3.9630680084228516,
22.775983810424805
],
[
2.871635913848877,
5.706921100616455,
9.61673641204834
],
[
0.9922829866409302,
4.610342025756836,
19.27556037902832
],
[
0.3889339864253998,
8.092893600463867,
11.794915199279785
],
[
0.7805070281028748,
2.6674211025238037,
22.5751895904541
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2818725360288871118871352315214303603551902240561006668922089215121552300825861112674381324851173813468518041463729936604349993711844463193504200373256191 | 1 | VASP | DFT-PBE | null | [
[
-0.5922669768333435,
-0.9214743375778198,
-0.5814028978347778
],
[
0.61475670337677,
-0.7030211091041565,
-0.5521791577339172
],
[
-0.08937133103609085,
0.16492342948913574,
-0.34029579162597656
],
[
-0.6568542122840881,
-0.39350104331970215,
-0.43028420209884644
],
[
-0.08577495068311691,
-0.23352232575416565,
0.23048898577690125
],
[
-0.19420123100280762,
0.0516134612262249,
0.025011539459228516
],
[
0.43022727966308594,
0.02980707958340645,
0.5986586809158325
],
[
-0.0777188315987587,
-0.3486451208591461,
-0.08347274363040924
],
[
0.6303642988204956,
0.5963095426559448,
0.8472878932952881
],
[
-0.15035219490528107,
0.1680261641740799,
-0.116337351500988
],
[
-0.24955306947231293,
0.4914652705192566,
-1.118215560913086
],
[
0.32374200224876404,
-0.0370861291885376,
-0.7116784453392029
],
[
0.00977907981723547,
0.5910961627960205,
0.20881801843643188
],
[
0.7645520567893982,
0.8159177303314209,
-1.0387171506881714
],
[
0.01316642016172409,
0.434251606464386,
-0.14616313576698303
],
[
-0.6042400002479553,
-0.15934467315673828,
0.34411972761154175
],
[
-0.6549805998802185,
-0.6580474376678467,
0.033666711300611496
],
[
-0.7074052095413208,
0.587052047252655,
0.3437561094760895
],
[
0.6342446208000183,
0.19118250906467438,
0.6470964550971985
],
[
-0.2313886433839798,
0.3101308345794678,
-0.8098708391189575
],
[
-0.4628235697746277,
0.1323949098587036,
-0.5794134140014648
],
[
0.5266804099082947,
0.006991249974817038,
-0.3093213438987732
],
[
-0.5710389018058777,
-0.7270544171333313,
0.33856630325317383
],
[
0.3913576900959015,
0.27053266763687134,
-0.5812696218490601
],
[
-0.08374752104282379,
0.2626352906227112,
0.5729198455810547
],
[
0.06961855292320251,
-0.2415260672569275,
-0.9663487076759338
],
[
0.2254694700241089,
0.2701451778411865,
-0.22101761400699615
],
[
0.12561385333538055,
-0.11068549007177353,
-0.37011274695396423
],
[
0.14028511941432953,
0.13019874691963196,
-0.03590824082493782
],
[
-0.02674701064825058,
0.4729948043823242,
0.21374735236167908
],
[
0.3539298176765442,
0.1468953639268875,
0.45081058144569397
],
[
-0.3341277539730072,
-0.25829705595970154,
0.7434784770011902
],
[
0.1951541006565094,
-0.02542378008365631,
0.1785069853067398
],
[
-0.07431524991989136,
-0.6250504851341248,
1.4050458669662476
],
[
0.5133689045906067,
-0.9421519637107849,
0.328646719455719
],
[
0.3606395423412323,
-0.42835986614227295,
-0.1817658394575119
],
[
0.3325009047985077,
-0.21865753829479218,
-0.10831098258495331
],
[
0.6874017715454102,
-0.05609520152211189,
-0.2865336537361145
],
[
-0.6715230345726013,
-0.2537480890750885,
-0.1629311591386795
],
[
-0.9307525157928467,
0.4927568733692169,
0.8406596183776855
],
[
0.13012118637561798,
0.5312530994415283,
0.081546351313591
],
[
1.0876201391220093,
1.217894196510315,
-0.1917702555656433
],
[
0.43448546528816223,
-0.24183033406734467,
0.29013341665267944
],
[
0.2843271791934967,
-0.0998227521777153,
-0.02600879967212677
],
[
-0.467486709356308,
-0.07840325683355331,
-0.3598615527153015
],
[
-0.486467182636261,
0.08432728797197342,
-0.34427472949028015
],
[
0.9994643330574036,
-0.2846631109714508,
-0.4094335734844208
],
[
-0.6585977673530579,
-0.6891638040542603,
0.3573291301727295
],
[
-0.17349256575107574,
-0.6983051896095276,
-0.17388519644737244
],
[
0.014910530298948288,
-0.30176231265068054,
-0.4431777894496918
],
[
-0.7957115173339844,
-0.3923344910144806,
0.3888472020626068
],
[
-0.5441522598266602,
0.33695369958877563,
0.781775951385498
],
[
0.09440533816814423,
-0.021665770560503006,
0.41927871108055115
],
[
0.47328048944473267,
0.23956745862960815,
0.4928467869758606
],
[
-1.143525242805481,
0.5941764712333679,
0.1580655425786972
],
[
-0.013367090374231339,
-0.7748743891716003,
0.44913628697395325
],
[
0.09804628789424896,
-0.2312062829732895,
0.14847199618816376
],
[
-0.049692388623952866,
0.31900203227996826,
-0.06694000214338303
],
[
0.3372790813446045,
-0.22650456428527832,
0.2713647484779358
],
[
0.18479348719120026,
0.17713619768619537,
0.26768091320991516
],
[
0.3561314642429352,
0.576307475566864,
-0.06445185840129852
],
[
0.271737277507782,
-0.20668655633926392,
-0.030117779970169067
],
[
0.08911774307489395,
0.5817785263061523,
-0.048732079565525055
],
[
-0.4168316423892975,
0.31328409910202026,
-0.5674802660942078
]
]
| null | [
[
-37.36042404174805,
-2.40598201751709,
-2.1198248863220215
],
[
-2.40598201751709,
-27.516523361206055,
-0.7348319888114929
],
[
-2.1198248863220215,
-0.7348319888114929,
-42.93211364746094
]
]
| true | null | null | -201.328995 | null | 0.736649 | 1.644068 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:55:02 | 34941599739574685076369017358501418722865451185130477328576173243512587664148728675652837995119129399380472953322990118818317277471168352092624913860508 | PO_3494159973957468507636901 | {"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_1"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 3972988041617147720646472385139663512200681464321200680424406200648773501925356668383755992887679560043283846304512869406293877162687931380868677437543886 | CO_3972988041617147720646472 | 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
]
]
| [
[
0.08737800270318985,
0.023219000548124313,
0.03361999988555908
],
[
0.06588999927043915,
0.021515000611543655,
4.1021728515625
],
[
0.03492800146341324,
4.114109992980957,
0.06930000334978104
],
[
0.020806999877095222,
4.12232780456543,
4.1193928718566895
],
[
4.116880893707275,
0.08285800367593765,
0.030115000903606415
],
[
4.132597923278809,
0.052494000643491745,
4.091454982757568
],
[
4.085165977478027,
4.100889205932617,
0.047621000558137894
],
[
4.103522777557373,
4.120204925537109,
4.030263900756836
],
[
0.03278199955821037,
2.1111369132995605,
2.037627935409546
],
[
0.019665999338030815,
2.0375618934631348,
6.102097988128662
],
[
0.015786999836564064,
6.106845855712891,
2.0392038822174072
],
[
0.014163999818265438,
6.090271949768066,
6.099156856536865
],
[
4.118597030639648,
2.056509017944336,
2.108952045440674
],
[
4.046426773071289,
2.070931911468506,
6.090057849884033
],
[
4.094865798950195,
6.144085884094238,
2.0495450496673584
],
[
4.1119818687438965,
6.116270065307617,
6.062130928039551
],
[
2.108020067214966,
0.09149599820375443,
2.062714099884033
],
[
2.0792160034179688,
0.01826399937272072,
6.146891117095947
],
[
2.119586944580078,
4.051231861114502,
2.067924976348877
],
[
2.036371946334839,
4.092382907867432,
6.13415002822876
],
[
6.122294902801514,
0.08718699961900711,
2.0940299034118652
],
[
6.110063076019287,
0.056161001324653625,
6.1330342292785645
],
[
6.14326286315918,
4.051393032073975,
2.099984884262085
],
[
6.097412109375,
4.074679851531982,
6.070219993591309
],
[
2.107295036315918,
2.048487901687622,
0.013131000101566315
],
[
2.1016640663146973,
2.0400590896606445,
4.072784900665283
],
[
2.060647964477539,
6.091907024383545,
0.09044700115919113
],
[
2.0248820781707764,
6.103621006011963,
4.121817111968994
],
[
6.058229923248291,
2.1185290813446045,
0.03822200000286102
],
[
6.101387023925781,
2.0500259399414062,
4.086544036865234
],
[
6.105782985687256,
6.073811054229736,
0.04632300138473511
],
[
6.128935813903809,
6.078339099884033,
4.058813095092773
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10124520198399713461308751237268784428139902028863560780607118301035974464953043871635508678685962824719905272813298146871849676007806144318450123560479138 | 1 | VASP | DFT-PBE | null | [
[
8.745370864868164,
10.11705493927002,
0.15924005210399628
],
[
9.858017921447754,
10.769275665283203,
0.10490813106298447
],
[
3.6953766345977783,
-0.5560411214828491,
-0.3891473114490509
],
[
4.240793704986572,
-0.9361525177955627,
-0.2805074155330658
],
[
-0.34492817521095276,
3.06054949760437,
-0.1786070466041565
],
[
-0.5949140787124634,
3.3069987297058105,
-0.22892776131629944
],
[
-0.15235020220279694,
-0.1405135840177536,
-0.018520530313253403
],
[
-0.2732062041759491,
-0.20699159801006317,
0.24081474542617798
],
[
4.033758163452148,
-0.583415150642395,
0.07603737711906433
],
[
3.8377151489257812,
0.48383828997612,
0.15330182015895844
],
[
10.790924072265625,
-10.371307373046875,
-0.0020184700842946768
],
[
10.502713203430176,
-10.555658340454102,
-0.08248981088399887
],
[
-0.20561164617538452,
0.2091197669506073,
-0.22185839712619781
],
[
0.008999579586088657,
0.22847893834114075,
-0.07009848952293396
],
[
0.06405889987945557,
-3.6338000297546387,
0.00880775973200798
],
[
-0.24732235074043274,
-3.7437992095947266,
0.4900408983230591
],
[
-0.550046443939209,
3.114952564239502,
0.38137537240982056
],
[
-0.09933152049779892,
3.4140312671661377,
-0.05364648997783661
],
[
-0.08236149698495865,
-0.012843560427427292,
0.027111049741506577
],
[
0.2610183656215668,
-0.16218295693397522,
-0.11941967904567719
],
[
-9.976025581359863,
10.448310852050781,
-0.25131139159202576
],
[
-10.406426429748535,
10.350924491882324,
-0.18932588398456573
],
[
-4.092286109924316,
0.5655579566955566,
-0.13700439035892487
],
[
-3.6805522441864014,
-0.29300910234451294,
0.7421473860740662
],
[
-0.05340012162923813,
0.2864307761192322,
0.15420255064964294
],
[
-0.08274763822555542,
0.2833899259567261,
0.1336534470319748
],
[
0.7233695387840271,
-3.559206485748291,
-0.007309440057724714
],
[
1.017929196357727,
-3.3571276664733887,
-0.5040808916091919
],
[
-3.0613157749176025,
-0.500860869884491,
-0.06357357650995255
],
[
-3.154508113861084,
0.21243122220039368,
-0.14175738394260406
],
[
-9.99425983428955,
-8.661548614501953,
0.21072238683700562
],
[
-10.728507041931152,
-9.577035903930664,
0.057291269302368164
]
]
| null | [
[
119.56131744384766,
-3.9762189388275146,
-0.549435019493103
],
[
-3.9762189388275146,
123.93409729003906,
-0.1548749953508377
],
[
-0.549435019493103,
-0.1548749953508377,
85.98417663574219
]
]
| true | null | null | -89.104782 | null | 5.460788 | 14.966899 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:00:21 | 5511697148355179833875107498099374719252012828747102278294625599368303829347177321942186099628848443033313690703548105397571458306937064774162929081798273 | PO_5511697148355179833875107 | {"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 | 3225334951302086671450307194101905039271109873695078230183059345541288832405996311238105915241678359634015422750776550123026260047453604332308186433153838 | CO_3225334951302086671450307 | 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
]
]
| [
[
0.14740699529647827,
0.40772199630737305,
0.2613080143928528
],
[
0.18821699917316437,
0.4125779867172241,
4.140872001647949
],
[
0.20804400742053986,
4.053350925445557,
7.536971092224121
],
[
0.14237099885940552,
4.052349090576172,
4.054454803466797
],
[
4.085875034332275,
0.4043470025062561,
0.18969300389289856
],
[
4.1068010330200195,
0.49413999915122986,
4.188501834869385
],
[
4.085514068603516,
4.043278217315674,
7.452210903167725
],
[
4.062686920166016,
4.094820976257324,
4.096734046936035
],
[
0.15837399661540985,
2.1092629432678223,
2.0890889167785645
],
[
0.2075670063495636,
2.0893280506134033,
5.9760918617248535
],
[
0.16295599937438965,
5.708515167236328,
2.0221610069274902
],
[
0.225941002368927,
5.708154201507568,
5.861451148986816
],
[
4.064074993133545,
2.110131025314331,
2.0583200454711914
],
[
4.077078819274902,
2.0626120567321777,
5.989634990692139
],
[
4.149228096008301,
5.656383037567139,
1.9977879524230957
],
[
4.077445983886719,
5.756083965301514,
5.9602861404418945
],
[
2.0450611114501953,
0.47046399116516113,
2.049813985824585
],
[
2.052227020263672,
0.27524200081825256,
6.249155044555664
],
[
2.0768110752105713,
4.051783084869385,
2.0900380611419678
],
[
2.0579280853271484,
4.064554214477539,
6.029129981994629
],
[
6.045845985412598,
0.45154300332069397,
2.147952079772949
],
[
5.954012870788574,
0.34294599294662476,
6.068023204803467
],
[
6.052546977996826,
4.030642986297607,
2.070713996887207
],
[
5.944079875946045,
4.075016021728516,
5.965188980102539
],
[
2.0676870346069336,
2.118994951248169,
7.507481098175049
],
[
2.1134259700775146,
2.0981130599975586,
4.0993571281433105
],
[
2.115669012069702,
5.885609149932861,
7.330761909484863
],
[
2.1063919067382812,
5.67652702331543,
4.052502155303955
],
[
5.953488826751709,
2.1281371116638184,
7.547101020812988
],
[
6.051092147827148,
2.126523971557617,
4.104112148284912
],
[
5.9997172355651855,
5.864096164703369,
7.394183158874512
],
[
6.079113006591797,
5.745351791381836,
3.9742751121520996
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10887172923115657167814774845190377303948982425170684341783690140165155490584166511783738840682420769836368761079128599381475298137792964119839883059212822 | 1 | VASP | DFT-PBE | null | [
[
2.6592109203338623,
1.8097054958343506,
4.245565414428711
],
[
2.4582419395446777,
1.8459552526474,
0.8066315650939941
],
[
2.5220606327056885,
-1.6354665756225586,
2.709326982498169
],
[
3.7291252613067627,
-2.611708641052246,
-0.40632179379463196
],
[
-0.5162266492843628,
1.5758144855499268,
4.115026950836182
],
[
-0.49755656719207764,
2.374321699142456,
-0.24669098854064941
],
[
-0.8210463523864746,
-1.7513738870620728,
3.276819944381714
],
[
-0.0000423400015279185,
-1.502781867980957,
-0.7693674564361572
],
[
3.4948883056640625,
2.3604376316070557,
0.656648576259613
],
[
2.7642407417297363,
1.96123206615448,
-2.771944761276245
],
[
2.9933559894561768,
-1.4777518510818481,
-1.1581727266311646
],
[
2.736757755279541,
-1.301161766052246,
-3.86377215385437
],
[
-0.315777987241745,
1.0595062971115112,
0.8676453828811646
],
[
-0.831841230392456,
2.4188878536224365,
-2.439610481262207
],
[
-0.6091998219490051,
-2.695219039916992,
-0.44078192114830017
],
[
-0.27782320976257324,
-1.414897084236145,
-4.028256416320801
],
[
0.6710927486419678,
2.4953322410583496,
1.363935112953186
],
[
0.4758028984069824,
1.732619047164917,
-0.16023756563663483
],
[
0.7134010791778564,
-0.9068931341171265,
-0.15393689274787903
],
[
1.0232974290847778,
-2.4889636039733887,
-3.304610252380371
],
[
-3.490266799926758,
1.8131074905395508,
1.9052810668945312
],
[
-2.5339643955230713,
2.847524881362915,
-0.6480137705802917
],
[
-3.798454523086548,
-2.033846616744995,
0.22820110619068146
],
[
-2.4707417488098145,
-2.6601035594940186,
-3.2909462451934814
],
[
0.8993679285049438,
2.3287737369537354,
2.9257285594940186
],
[
0.2730061113834381,
0.8856759667396545,
-0.11730411648750305
],
[
0.3780462145805359,
-1.923707365989685,
0.0726967602968216
],
[
0.4639667868614197,
-2.40680193901062,
-1.0627034902572632
],
[
-2.885166645050049,
2.284714937210083,
2.8509304523468018
],
[
-3.46631121635437,
1.6540322303771973,
-0.5629624724388123
],
[
-2.306201457977295,
-2.911924123764038,
0.6449910402297974
],
[
-3.4352080821990967,
-1.7251591682434082,
-1.2438127994537354
]
]
| null | [
[
125.49270629882812,
-2.9662609100341797,
-1.1702369451522827
],
[
-2.9662609100341797,
200.20013427734375,
32.173030853271484
],
[
-1.1702369451522827,
32.173030853271484,
128.201171875
]
]
| true | null | null | -85.379303 | null | 3.498819 | 5.326468 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:27:47 | 5378072911881673813301283912544830447622764129410994192375868281098009473108595627327825434712721820423134214643110994913300624761823166088270515789229219 | PO_5378072911881673813301283 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T960_0_mp-134_elastic_17"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 5369143360046924633185445555051638146535543994616897406392571275613114805120389128870712418406477694839525815857585336177051099549939490036678213860409282 | CO_5369143360046924633185445 | 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
]
]
| [
[
0.300449013710022,
0.07556799799203873,
4.6566901206970215
],
[
0.24548199772834778,
0.036159999668598175,
13.99150562286377
],
[
1.4783780574798584,
2.5931789875030518,
4.742783069610596
],
[
1.4879950284957886,
2.5297560691833496,
14.001439094543457
],
[
1.5061099529266357,
-2.4187910556793213,
4.67936897277832
],
[
1.5009909868240356,
-2.3835198879241943,
13.970602035522461
],
[
2.772057056427002,
0.10328599810600281,
4.686549186706543
],
[
2.740556001663208,
0.044266000390052795,
13.984378814697266
],
[
1.6504490375518799,
-0.8292080163955688,
7.012968063354492
],
[
1.611706018447876,
-0.9060860276222229,
16.31559944152832
],
[
2.8829269409179688,
1.6249480247497559,
7.058261871337891
],
[
2.879652976989746,
1.6773730516433716,
16.31642723083496
],
[
2.8879809379577637,
-3.2805728912353516,
6.987985134124756
],
[
2.905251979827881,
-3.290915012359619,
16.29711151123047
],
[
4.164802074432373,
-0.8100510239601135,
7.008234024047852
],
[
4.067562103271484,
-0.7355849742889404,
16.327835083007812
],
[
0.24439199268817902,
0.020611999556422234,
18.544557571411133
],
[
0.23011000454425812,
0.001765000051818788,
9.364177703857422
],
[
1.403960943222046,
2.4564321041107178,
0.0374470017850399
],
[
1.5323909521102905,
2.4788661003112793,
9.359696388244629
],
[
1.4159859418869019,
-2.4452199935913086,
0.06513900309801102
],
[
1.5344890356063843,
-2.369307041168213,
9.349587440490723
],
[
2.7425920963287354,
-0.01667499914765358,
0.05843200162053108
],
[
2.7627170085906982,
0.08002199977636337,
9.306504249572754
],
[
1.5618799924850464,
0.9218569993972778,
2.3077878952026367
],
[
1.6539280414581299,
0.930420994758606,
11.60400676727295
],
[
2.8828821182250977,
3.348119020462036,
2.3767189979553223
],
[
2.897336006164551,
3.3866899013519287,
11.680399894714355
],
[
2.8675239086151123,
-1.5604729652404785,
2.3945629596710205
],
[
2.8798160552978516,
-1.5501689910888672,
11.67092227935791
],
[
4.080684185028076,
0.8737319707870483,
2.379254102706909
],
[
4.171504974365234,
0.9223340153694153,
11.669572830200195
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9405504957881331040317427010384801189337904981787170849763491323340049079352208587820059404638427277905639123057130067989523598957334719999876027993274906 | 1 | VASP | DFT-PBE | null | [
[
-0.9929010272026062,
-0.03478512912988663,
0.08828888833522797
],
[
-0.8021568059921265,
0.17052224278450012,
0.007465589791536331
],
[
0.41526898741722107,
-0.035309579223394394,
-0.2137301117181778
],
[
0.23180824518203735,
0.032697778195142746,
-0.048031289130449295
],
[
-0.07413388788700104,
-0.11261337995529175,
0.08480045944452286
],
[
0.01605846919119358,
-0.4339269995689392,
0.04648594930768013
],
[
0.9583505988121033,
0.0056261299178004265,
0.034594159573316574
],
[
0.9736106991767883,
0.2178453803062439,
-0.012909919954836369
],
[
-0.9338508248329163,
-0.03234991058707237,
-0.08414992690086365
],
[
-1.100562334060669,
0.2905653715133667,
-0.05464731156826019
],
[
0.019004639238119125,
0.3402153253555298,
-0.196205273270607
],
[
-0.17964515089988708,
0.04692772030830383,
-0.027709120884537697
],
[
-0.14051347970962524,
-0.200525164604187,
0.24000011384487152
],
[
-0.30971115827560425,
-0.1969868242740631,
-0.06754375994205475
],
[
0.6681727170944214,
0.041195500642061234,
0.07476823776960373
],
[
1.1388030052185059,
-0.2663479149341583,
-0.17703355848789215
],
[
-0.9419932961463928,
-0.04358287900686264,
0.35396602749824524
],
[
-0.5546693801879883,
0.2142365276813507,
-0.13141006231307983
],
[
0.39797714352607727,
0.3419158458709717,
-0.02993720956146717
],
[
-0.09151142090559006,
0.33778589963912964,
-0.16670259833335876
],
[
0.1677093207836151,
-0.2559789717197418,
0.013327229768037796
],
[
0.12991845607757568,
-0.3896528482437134,
-0.04847797006368637
],
[
0.8667793273925781,
0.10850472748279572,
-0.012154709547758102
],
[
0.9233145117759705,
-0.17802196741104126,
0.12558086216449738
],
[
-0.6992256045341492,
-0.03432819992303848,
0.24493490159511566
],
[
-0.8647706508636475,
-0.01330180000513792,
0.3710137903690338
],
[
-0.365771621465683,
0.26319053769111633,
-0.08891595155000687
],
[
-0.2683296203613281,
0.1455179750919342,
-0.043222371488809586
],
[
-0.06835991144180298,
-0.18282249569892883,
-0.06542334705591202
],
[
0.12803080677986145,
-0.07098477333784103,
-0.08695296943187714
],
[
0.823668897151947,
0.011922230012714863,
-0.14791616797447205
],
[
0.5296434760093689,
-0.08713670074939728,
0.01778401993215084
]
]
| null | [
[
57.334957122802734,
-0.054104000329971313,
0.32467401027679443
],
[
-0.054104000329971313,
20.922929763793945,
0.27015599608421326
],
[
0.32467401027679443,
0.27015599608421326,
25.335254669189453
]
]
| true | null | null | -116.195023 | null | 0.611904 | 1.182859 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:37:15 | 9546943170988001264178306518087089426289418237134166633461995276992151150692468758994358907527323182344142032030500670702436549828691739117567963900170272 | PO_9546943170988001264178306 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T240_1_mp-1183144_elastic_9"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 2359529256367941001711824248409364836829881125389294943632044315950035152168240497880216676805270688968965409905441698938870951409501334879248241331194924 | CO_2359529256367941001711824 | 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
]
]
| [
[
5.237161159515381,
0.05669200047850609,
4.7164530754089355
],
[
5.264027118682861,
0.018580999225378036,
14.044258117675781
],
[
4.061441898345947,
-1.9431430101394653,
4.717371940612793
],
[
6.714692115783691,
2.4968390464782715,
13.975617408752441
],
[
4.097208023071289,
2.0374460220336914,
4.709705829620361
],
[
6.633456230163574,
-2.4702138900756836,
13.975360870361328
],
[
2.8999600410461426,
0.026698999106884003,
4.7002339363098145
],
[
8.114619255065918,
0.04819900169968605,
13.958929061889648
],
[
6.715658187866211,
-0.7832319736480713,
7.055445194244385
],
[
6.661602020263672,
-0.8025630116462708,
16.3477840423584
],
[
5.461598873138428,
-2.812782049179077,
6.990954875946045
],
[
8.112593650817871,
1.7466579675674438,
16.3389892578125
],
[
5.516232013702393,
1.2128030061721802,
7.025359153747559
],
[
8.070143699645996,
-3.2929859161376953,
16.342205047607422
],
[
4.324304103851318,
-0.8035150170326233,
7.037668228149414
],
[
9.503582000732422,
-0.7407299876213074,
16.326574325561523
],
[
2.6414849758148193,
-4.465756893157959,
0.07037100195884705
],
[
5.231136798858643,
0.00595200015231967,
9.330865859985352
],
[
1.4742259979248047,
2.526721954345703,
0.013135000132024288
],
[
4.060032844543457,
-1.9435900449752808,
9.298054695129395
],
[
1.5196030139923096,
-2.3839941024780273,
0.0199740007519722
],
[
4.079587936401367,
2.042262077331543,
9.392011642456055
],
[
2.925204038619995,
0.07114800065755844,
0.018314000219106674
],
[
2.9091548919677734,
0.09739000350236893,
9.2986421585083
],
[
1.4513030052185059,
0.8566970229148865,
2.3947830200195312
],
[
6.727309226989746,
0.8708480000495911,
11.65164566040039
],
[
2.955988883972168,
3.347230911254883,
2.3375210762023926
],
[
5.4939141273498535,
-1.1402790546417236,
11.622747421264648
],
[
2.908302068710327,
-1.6003530025482178,
2.3453850746154785
],
[
5.492905139923096,
2.899444103240967,
11.66409683227539
],
[
4.335949897766113,
0.8375949859619141,
2.420919895172119
],
[
4.379875183105469,
0.9141780138015747,
11.717575073242188
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10109108952299573415823740251531463383073058713752241340854837015592655943374124528605015391844268889290942072403770352323874523460773687669747350386247162 | 1 | VASP | DFT-PBE | null | [
[
4.624721050262451,
-0.48809006810188293,
-0.06333088874816895
],
[
4.032784461975098,
0.254640132188797,
-0.34586629271507263
],
[
0.4651566743850708,
-4.379287242889404,
-0.18084892630577087
],
[
-0.5441057085990906,
-3.4686148166656494,
0.19859567284584045
],
[
-0.3408096730709076,
4.318098545074463,
-0.037561289966106415
],
[
0.8634791374206543,
4.30676794052124,
0.33146902918815613
],
[
-4.342912673950195,
0.4510638415813446,
-0.024186240509152412
],
[
-4.166309356689453,
-0.8349913358688354,
0.11023887991905212
],
[
3.3295977115631104,
-0.4926040768623352,
-0.02856333926320076
],
[
-2.1870715618133545,
4.264204502105713,
-18.827960968017578
],
[
0.2678082585334778,
-3.3810431957244873,
0.11671213805675507
],
[
-31.50070571899414,
-7.52610969543457,
-34.209617614746094
],
[
-0.18815051019191742,
4.057239055633545,
0.08698023110628128
],
[
13.186657905578613,
20.57516860961914,
-29.87493324279785
],
[
-3.7579331398010254,
0.4993654489517212,
-0.305868923664093
],
[
-11.932323455810547,
-2.073671817779541,
-48.349693298339844
],
[
12.874053955078125,
-0.9019766449928284,
49.95592498779297
],
[
4.605302810668945,
0.7063323855400085,
0.1756214052438736
],
[
-11.561186790466309,
-19.571462631225586,
26.421520233154297
],
[
-0.25387248396873474,
-4.434566020965576,
0.311382919549942
],
[
31.113615036010742,
3.3650872707366943,
36.26889419555664
],
[
0.353097528219223,
4.302670478820801,
-0.17262941598892212
],
[
0.36217445135116577,
1.957888126373291,
17.581146240234375
],
[
-4.412947654724121,
-0.5778014659881592,
0.09157174825668335
],
[
4.324404239654541,
0.5642923712730408,
0.2525874972343445
],
[
3.5872347354888916,
0.07166765630245209,
-0.1447433978319168
],
[
-0.2730441987514496,
-4.396176815032959,
0.5340474247932434
],
[
0.21293611824512482,
-3.7474889755249023,
0.17847715318202972
],
[
-0.3717837929725647,
3.251265525817871,
0.4222082495689392
],
[
0.05279996991157532,
3.8459534645080566,
-0.11502639204263687
],
[
-4.255288600921631,
0.3139011859893799,
-0.14208923280239105
],
[
-4.167468070983887,
-0.8318363428115845,
-0.21460551023483276
]
]
| null | [
[
264.3216247558594,
60.263267517089844,
20.31936264038086
],
[
60.263267517089844,
327.95159912109375,
-7.937830924987793
],
[
20.31936264038086,
-7.937830924987793,
122.73933410644531
]
]
| true | null | null | 1.380521 | null | 12.667134 | 51.59602 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:14:37 | 12467917873802129750512116234905562632930359910525214362223951160953242212082107433052069939936468604196769899169306292255045829172598987485875392898827434 | PO_1246791787380212975051211 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T240_1_mp-1183144_elastic_9",
"Al_iter_all_Al_iter0_T240_1_mp-1183144_elastic_13"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 3279483184087169504734278965666046947883355942643553399909899213037958847056363365053072289010702605913247187015257492423179692043108773409957456959516181 | CO_3279483184087169504734278 | 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
]
]
| [
[
0.046007998287677765,
0.05181900039315224,
4.672369003295898
],
[
0.05758000165224075,
0.0387439988553524,
13.980512619018555
],
[
1.5192190408706665,
2.522178888320923,
4.677490234375
],
[
1.4873379468917847,
2.521728038787842,
13.979601860046387
],
[
1.4681580066680908,
-2.391357898712158,
4.731113910675049
],
[
1.476261019706726,
-2.37963604927063,
13.98023796081543
],
[
2.871746063232422,
0.010835999622941017,
4.707229137420654
],
[
2.876055955886841,
0.06861600279808044,
14.033268928527832
],
[
1.5412729978561401,
-0.7525709867477417,
6.998712062835693
],
[
1.4735380411148071,
-0.7771940231323242,
16.129547119140625
],
[
2.8804450035095215,
1.7060819864273071,
7.066592216491699
],
[
2.8138229846954346,
1.6598700284957886,
16.074716567993164
],
[
2.882751941680908,
-3.245642900466919,
7.022971153259277
],
[
2.9989330768585205,
-3.151824951171875,
16.038925170898438
],
[
4.343845844268799,
-0.7890740036964417,
7.0464887619018555
],
[
4.259684085845947,
-0.7143430113792419,
16.035734176635742
],
[
0.10953599959611893,
0.05721199885010719,
0.3509350121021271
],
[
0.04492099955677986,
0.06082800030708313,
9.313252449035645
],
[
1.4071450233459473,
2.4145050048828125,
0.255158007144928
],
[
1.5284299850463867,
2.475719928741455,
9.343626976013184
],
[
1.591480016708374,
-2.3726210594177246,
0.258217990398407
],
[
1.4672789573669434,
-2.367345094680786,
9.377144813537598
],
[
2.8762331008911133,
0.036350999027490616,
0.2182130068540573
],
[
2.9048330783843994,
0.0534680001437664,
9.318194389343262
],
[
1.5002050399780273,
0.9068400263786316,
2.3742051124572754
],
[
1.5557379722595215,
0.8638920187950134,
11.655360221862793
],
[
2.873716115951538,
3.283700942993164,
2.4009180068969727
],
[
2.9421029090881348,
3.3584799766540527,
11.691451072692871
],
[
2.908514976501465,
-1.5534390211105347,
2.3434600830078125
],
[
2.9011569023132324,
-1.5278539657592773,
11.665818214416504
],
[
4.289408206939697,
0.8866369724273682,
2.3799540996551514
],
[
4.308411121368408,
0.8878269791603088,
11.654052734375
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 628175106457324965268523751271444465731785196856134581617954384549805928701617361381929624985793100018243829596127676037202059104209476169169351712825700 | 1 | VASP | DFT-PBE | null | [
[
3.7622172832489014,
0.47509071230888367,
0.14178520441055298
],
[
3.7395143508911133,
0.5266609787940979,
-1.8302314281463623
],
[
-0.3151022493839264,
-3.7493865489959717,
0.1378736048936844
],
[
-0.12109818309545517,
-3.5213420391082764,
-1.7371282577514648
],
[
0.2513595223426819,
2.7600820064544678,
-0.08120101690292358
],
[
0.4309678375720978,
2.9076178073883057,
-1.0595396757125854
],
[
-3.2809693813323975,
0.5585266947746277,
0.02241332083940506
],
[
-3.3406574726104736,
-0.01688905991613865,
-1.1474900245666504
],
[
2.9472239017486572,
-0.200411856174469,
0.05635982006788254
],
[
-0.2633351981639862,
0.06680253148078918,
-15.600434303283691
],
[
0.030866680666804314,
-3.382641077041626,
-0.21324709057807922
],
[
-2.9730279445648193,
-0.8092155456542969,
-17.20450210571289
],
[
0.28346893191337585,
3.704632520675659,
-0.12672385573387146
],
[
0.4545835852622986,
1.4465922117233276,
-20.46074104309082
],
[
-3.763853073120117,
0.3234526515007019,
-0.33495768904685974
],
[
-1.603761911392212,
1.2797988653182983,
-22.05658721923828
],
[
2.4009315967559814,
-0.9475836753845215,
21.6720027923584
],
[
3.8864951133728027,
0.14241288602352142,
0.3768090605735779
],
[
-0.21988721191883087,
-1.4337334632873535,
20.02749252319336
],
[
-0.5022965669631958,
-2.871342658996582,
0.21576213836669922
],
[
3.190668821334839,
0.16387999057769775,
17.085506439208984
],
[
0.529914379119873,
2.997239351272583,
-0.008744990453124046
],
[
-0.8915563821792603,
1.0538831949234009,
15.682119369506836
],
[
-3.4397146701812744,
-0.24790747463703156,
0.019721180200576782
],
[
2.881192207336426,
-0.7237306237220764,
1.3884649276733398
],
[
2.4731268882751465,
0.7366347312927246,
-0.019759049639105797
],
[
0.6706849336624146,
-2.7995595932006836,
1.3299918174743652
],
[
-0.2226163148880005,
-3.466122627258301,
-0.21747450530529022
],
[
-0.9889042973518372,
2.9662318229675293,
1.976249098777771
],
[
0.021667610853910446,
2.174570322036743,
-0.06529752165079117
],
[
-3.255169153213501,
-0.14697827398777008,
1.9203306436538696
],
[
-2.772918462753296,
0.0327276885509491,
0.1110849604010582
]
]
| null | [
[
172.09820556640625,
7.507871150970459,
2.7689199447631836
],
[
7.507871150970459,
193.98544311523438,
-1.8372960090637207
],
[
2.7689199447631836,
-1.8372960090637207,
152.87002563476562
]
]
| true | null | null | -66.98877 | null | 7.229431 | 22.151817 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:35:50 | 4063073730879578452952953830308329587839655056048021002670006867297209890555766477922691977284252379475229310533215051309736021500426235887380167370822472 | PO_4063073730879578452952953 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T240_1_mp-1183144_elastic_4"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 5254782869447179146926581308963973752772804548774403322677758726848467101223890116131613143118291731384487015266844955503875172385167757576243441009621336 | CO_5254782869447179146926581 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al31 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 31 | [
[
8.077859878540039,
0,
0
],
[
0,
8.077859878540039,
0
],
[
0,
0,
8.077859878540039
]
]
| [
[
0.06691800057888031,
8.005179405212402,
4.055768966674805
],
[
0.025929000228643417,
4.232367038726807,
0.20690999925136566
],
[
8.055532455444336,
3.966623067855835,
4.177947998046875
],
[
4.030416011810303,
0.20947200059890747,
0.0969109982252121
],
[
4.231105804443359,
7.940661907196045,
3.8793110847473145
],
[
4.044814109802246,
3.9794399738311768,
0.11305399984121323
],
[
3.9571239948272705,
4.0354108810424805,
4.158514976501465
],
[
0.21284699440002441,
2.2596681118011475,
2.03377103805542
],
[
0.04422999918460846,
2.0731849670410156,
6.166614055633545
],
[
0.10579100251197815,
6.346336841583252,
2.1660399436950684
],
[
0.10062199831008911,
6.225664138793945,
6.153662204742432
],
[
4.2339768409729,
2.2512760162353516,
2.0408101081848145
],
[
4.141682147979736,
1.9486500024795532,
5.902782917022705
],
[
4.231630802154541,
6.175073146820068,
1.9933500289916992
],
[
4.308422088623047,
6.034063816070557,
6.121334075927734
],
[
2.0936789512634277,
0.2930079996585846,
1.8825490474700928
],
[
2.1249959468841553,
0.0365540012717247,
6.142742156982422
],
[
2.1700499057769775,
4.336362838745117,
2.0719869136810303
],
[
2.1167819499969482,
4.214362144470215,
6.10212516784668
],
[
6.344054222106934,
8.060442924499512,
2.3436439037323
],
[
6.308138847351074,
0.2078379988670349,
6.553974151611328
],
[
6.117300987243652,
4.203360080718994,
2.1576180458068848
],
[
5.784978866577148,
4.28367805480957,
6.0101752281188965
],
[
2.1320369243621826,
2.257016897201538,
0.13971999287605286
],
[
2.155445098876953,
1.9601130485534668,
4.015512943267822
],
[
2.1673569679260254,
6.127554893493652,
0.1516689956188202
],
[
2.2463219165802,
6.091236114501953,
4.086716175079346
],
[
6.293481826782227,
2.0491199493408203,
0.20636999607086182
],
[
6.044600963592529,
2.0238559246063232,
4.065005779266357
],
[
6.019128799438477,
6.054653167724609,
0.035950999706983566
],
[
6.26166296005249,
6.130834102630615,
4.276379108428955
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 701367544257786744174941258006913636707813984469651391141387217479524051676719575363586744647115702140965997601573835935983758382105352315858573168667156 | 1 | VASP | DFT-PBE | null | [
[
1.049481987953186,
1.1935451030731201,
1.4175574779510498
],
[
0.044363249093294144,
0.18174290657043457,
-0.6080514788627625
],
[
0.3211715817451477,
0.37801218032836914,
0.040149491280317307
],
[
0.5997267365455627,
-0.24976612627506256,
-0.29790011048316956
],
[
-0.5235203504562378,
0.7133719325065613,
0.9275823831558228
],
[
0.6520313620567322,
0.5968736410140991,
-0.6923020482063293
],
[
0.3448779881000519,
0.10414153337478638,
-0.7439585328102112
],
[
-0.34978750348091125,
-0.3592248857021332,
0.44833219051361084
],
[
0.4506624639034271,
0.30567455291748047,
0.018105989322066307
],
[
0.6760206818580627,
-1.34661865234375,
-0.8706676959991455
],
[
0.17403610050678253,
-0.32932525873184204,
0.4013662040233612
],
[
-0.2696817219257355,
-0.6586057543754578,
0.44656312465667725
],
[
-0.18664708733558655,
0.028622500598430634,
0.7561158537864685
],
[
-0.19792963564395905,
-0.2633834183216095,
0.11729665845632553
],
[
-2.296224355697632,
2.33453631401062,
0.047825369983911514
],
[
-0.19162331521511078,
-0.7088227868080139,
0.5432493090629578
],
[
-0.049383219331502914,
0.05373334139585495,
-0.06115245074033737
],
[
-0.351382851600647,
-0.6325106620788574,
0.47436872124671936
],
[
-0.369618684053421,
-0.38193753361701965,
0.33995577692985535
],
[
-1.038820743560791,
0.7963306903839111,
-1.7073181867599487
],
[
-0.2356918305158615,
-0.8290983438491821,
-0.9900370836257935
],
[
0.13427959382534027,
0.04439957067370415,
0.18000730872154236
],
[
2.3626770973205566,
-2.721916437149048,
0.6875487565994263
],
[
-0.46242284774780273,
-0.2005954384803772,
-0.8930452466011047
],
[
-0.22913797199726105,
0.17659391462802887,
0.2722233533859253
],
[
-0.19141873717308044,
0.46312305331230164,
-0.6026193499565125
],
[
-0.5286558866500854,
0.3942564129829407,
0.05877405032515526
],
[
-0.2915875017642975,
0.5978914499282837,
0.2757888436317444
],
[
0.5204864144325256,
0.1272139698266983,
0.22343319654464722
],
[
0.6623650789260864,
0.30598700046539307,
0.380629301071167
],
[
-0.2286328375339508,
-0.11425396800041199,
-0.5898023843765259
]
]
| null | [
[
6.9135518074035645,
-1.8031229972839355,
0.31717100739479065
],
[
-1.8031229972839355,
8.87884521484375,
0.9202399849891663
],
[
0.31717100739479065,
0.9202399849891663,
7.034461975097656
]
]
| true | null | null | -112.607529 | null | 1.014866 | 3.669304 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:33:04 | 9211762023385317406464104250326701260247713885117077500620385888472087323608227647524142596070441545299292637726783122048982596069488110215496490787555018 | PO_9211762023385317406464104 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T960_0_mp-134_vacancies_Vac_0_15"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 361284643310735006636977275752310445755857694870687245802656422884758593026914066268811998405951712292112191451464888363610081854783858153863883804772311 | CO_3612846433107350066369772 | 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
]
]
| [
[
0.26601600646972656,
0.24876900017261505,
7.79097318649292
],
[
0.2559889853000641,
0.25923898816108704,
3.4301819801330566
],
[
0.25341400504112244,
3.1590070724487305,
7.884318828582764
],
[
0.2603130042552948,
3.2593069076538086,
3.441757917404175
],
[
3.173011064529419,
0.25367701053619385,
7.900753974914551
],
[
3.2286369800567627,
0.27226701378822327,
3.4251809120178223
],
[
3.1637070178985596,
3.1540889739990234,
7.995337963104248
],
[
3.223318099975586,
3.2422139644622803,
3.4306890964508057
],
[
1.6980969905853271,
1.7115730047225952,
1.529513955116272
],
[
1.7555060386657715,
1.7777730226516724,
5.2987799644470215
],
[
1.7012590169906616,
4.6645331382751465,
1.4946850538253784
],
[
1.7523479461669922,
4.707229137420654,
5.433040142059326
],
[
4.672595977783203,
1.711225986480713,
1.5071669816970825
],
[
4.680205821990967,
1.7767709493637085,
5.407941818237305
],
[
4.6576972007751465,
4.658383846282959,
1.48430597782135
],
[
4.661406993865967,
4.7029829025268555,
5.521839141845703
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 13164064898573109913816699457002119799001946666033091103354718011740163266313874648726776715088120470580021384682871049484305981562003077029246656398670908 | 1 | VASP | DFT-PBE | null | [
[
-0.023564089089632034,
0.007585530169308186,
-0.4490153193473816
],
[
-0.021382080391049385,
0.0038806700613349676,
0.3341284990310669
],
[
-0.011934470385313034,
0.02003967948257923,
-0.6247680187225342
],
[
-0.03578563034534454,
-0.044232118874788284,
0.2476365566253662
],
[
0.021020889282226562,
-0.011226899921894073,
-0.6265996694564819
],
[
-0.021887319162487984,
-0.03988223150372505,
0.26663681864738464
],
[
0.026162799447774887,
0.03351087123155594,
-0.8129735589027405
],
[
0.001527789980173111,
0.008424109779298306,
0.19334332644939423
],
[
0.0021850098855793476,
-0.004326710011810064,
-0.22411857545375824
],
[
-0.020780209451913834,
-0.023295920342206955,
0.8039340376853943
],
[
0.006807299796491861,
0.04080341011285782,
-0.249017134308815
],
[
-0.006318910047411919,
-0.011392690241336823,
0.6031919717788696
],
[
0.027414370328187943,
-0.0035264899488538504,
-0.2552631199359894
],
[
-0.0015676700277253985,
-0.007714310195297003,
0.6327103972434998
],
[
0.049643419682979584,
0.05127080902457237,
-0.3113974332809448
],
[
0.008455149829387665,
-0.019985459744930267,
0.47159919142723083
]
]
| null | [
[
-8.095328330993652,
0.00990500021725893,
-0.2243960052728653
],
[
0.00990500021725893,
-8.09484577178955,
-0.45447298884391785
],
[
-0.2243960052728653,
-0.45447298884391785,
-4.769105911254883
]
]
| true | null | null | -58.783253 | null | 0.445909 | 0.814084 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:50:57 | 11496466433033295547085891574345295658276304941013419616927659791660696659115369426440589413661508554854785749000644345793618011074143726509801095523973463 | PO_1149646643303329554708589 | {"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 | 12198031466952142555753555099788304537135498555611460589547638938756092710723684545599038775968080897842045094624203017735126039840219396582452528335002091 | CO_1219803146695214255575355 | 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
]
]
| [
[
5.333434104919434,
-0.006674999836832285,
4.703755855560303
],
[
5.322281837463379,
0.015110000036656857,
14.01086711883545
],
[
4.102637767791748,
-1.9874299764633179,
4.6963701248168945
],
[
6.708373069763184,
2.5003130435943604,
13.992132186889648
],
[
4.065935134887695,
2.112339973449707,
4.7347412109375
],
[
6.699860095977783,
-2.421821117401123,
14.03242015838623
],
[
2.817033052444458,
0.014449000358581543,
4.704392910003662
],
[
8.054439544677734,
0.06885799765586853,
13.997114181518555
],
[
6.710101127624512,
-0.7396399974822998,
7.020127773284912
],
[
6.655273914337158,
-0.7353730201721191,
16.158615112304688
],
[
5.483809947967529,
-2.773081064224243,
7.080345153808594
],
[
7.928983211517334,
1.6556440591812134,
16.045316696166992
],
[
5.509674072265625,
1.2665120363235474,
6.980384826660156
],
[
8.149252891540527,
-3.13399600982666,
16.025075912475586
],
[
4.302440166473389,
-0.8037570118904114,
6.969679832458496
],
[
9.435551643371582,
-0.7113770246505737,
15.972604751586914
],
[
2.7458040714263916,
-4.426628112792969,
0.46447399258613586
],
[
5.309524059295654,
0.0749799981713295,
9.364287376403809
],
[
4.058606147766113,
-2.081296920776367,
0.3069719970226288
],
[
4.104970932006836,
-2.0581510066986084,
9.36486530303955
],
[
1.6452709436416626,
-2.3604140281677246,
0.3237920105457306
],
[
4.0845232009887695,
2.1031761169433594,
9.358736038208008
],
[
2.9452450275421143,
0.08078700304031372,
0.2937150001525879
],
[
2.898205041885376,
-0.012279000133275986,
9.398045539855957
],
[
1.5018960237503052,
0.8532860279083252,
2.3957319259643555
],
[
6.765615940093994,
0.9124929904937744,
11.683540344238281
],
[
2.923846960067749,
3.2708470821380615,
2.346679925918579
],
[
5.506156921386719,
-1.1680359840393066,
11.649445533752441
],
[
2.8894920349121094,
-1.5641520023345947,
2.400322914123535
],
[
5.491240978240967,
2.9532570838928223,
11.707727432250977
],
[
4.282650947570801,
0.9120339751243591,
2.430706024169922
],
[
4.355714797973633,
0.8466929793357849,
11.705140113830566
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1384213546988328258179558693158300663276788335984548226908210744708650566054778673852934255178708061047811672471805540610118812159621014734635394765773844 | 1 | VASP | DFT-PBE | null | [
[
2.3342244625091553,
0.9797322154045105,
-0.29452237486839294
],
[
3.193683624267578,
0.351333349943161,
-2.377302646636963
],
[
-0.2927461564540863,
-3.5250132083892822,
-0.22577616572380066
],
[
-0.3149462640285492,
-3.1218619346618652,
-2.2588398456573486
],
[
0.3983413875102997,
1.9813581705093384,
0.06839899718761444
],
[
0.39079049229621887,
3.1175172328948975,
-1.3313785791397095
],
[
-1.9680328369140625,
0.5497353672981262,
0.07225670665502548
],
[
-2.682887554168701,
-0.40061354637145996,
-1.1906688213348389
],
[
3.2107276916503906,
-0.31263467669487,
0.2711026072502136
],
[
-1.2834786176681519,
-0.3496594727039337,
-13.877124786376953
],
[
0.1485823392868042,
-3.7648651599884033,
-0.0739760473370552
],
[
-1.2691292762756348,
-0.3875308036804199,
-14.877800941467285
],
[
-0.3025166094303131,
3.462325096130371,
0.18685057759284973
],
[
-0.6848422884941101,
0.02706521935760975,
-16.86607551574707
],
[
-3.529757022857666,
0.9707160592079163,
0.5497320890426636
],
[
-1.6961396932601929,
1.8511945009231567,
-15.868538856506348
],
[
1.5862081050872803,
-0.6828160881996155,
14.95656681060791
],
[
2.9173409938812256,
-0.4754777252674103,
-0.34136641025543213
],
[
0.24750298261642456,
0.16475360095500946,
17.651344299316406
],
[
0.21661584079265594,
-2.439422607421875,
-0.11110187321901321
],
[
1.7747337818145752,
0.13246358931064606,
13.717208862304688
],
[
0.07695479691028595,
2.778153896331787,
0.11799421906471252
],
[
1.2610130310058594,
0.26743656396865845,
14.002924919128418
],
[
-2.776512622833252,
0.398659348487854,
-0.16332191228866577
],
[
2.933419942855835,
0.21091735363006592,
1.71762216091156
],
[
2.5725975036621094,
-0.24290412664413452,
-0.020449990406632423
],
[
-0.20546577870845795,
-3.1857497692108154,
2.5267608165740967
],
[
0.5816437005996704,
-3.3910629749298096,
0.09677089750766754
],
[
-0.024645820260047913,
2.8891708850860596,
1.7700501680374146
],
[
-0.31037095189094543,
2.5020768642425537,
-0.0975952073931694
],
[
-3.1288840770721436,
-0.8818626999855042,
2.2689366340637207
],
[
-3.374054193496704,
0.5268312692642212,
0.00121241994202137
]
]
| null | [
[
155.3815460205078,
7.237298011779785,
6.423466205596924
],
[
7.237298011779785,
177.7716522216797,
-1.1513890027999878
],
[
6.423466205596924,
-1.1513890027999878,
154.5004425048828
]
]
| true | null | null | -74.348923 | null | 6.213307 | 17.653848 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:17:09 | 7385898465241971905294333767211608621008497914221484951342228401406062204885190475010672974746652600342087157023592310324706738459524203514027294506141874 | PO_7385898465241971905294333 | {"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 | 9661122607105507230726906680743890924918732742714644864111111803633453749772083272238901673886684685017508911611187057926167816840815936595914249183069058 | CO_9661122607105507230726906 | 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
]
]
| [
[
0.37073999643325806,
0.02043900080025196,
0.01796099916100502
],
[
0.35002899169921875,
0.08651799708604813,
3.299578905105591
],
[
0.32425999641418457,
3.260737895965576,
0.08232100307941437
],
[
0.3299520015716553,
3.1997900009155273,
3.229698896408081
],
[
3.1498630046844482,
6.426764011383057,
0.025134000927209854
],
[
3.134929895401001,
0.05244800075888634,
3.2951951026916504
],
[
3.2007040977478027,
3.307192087173462,
0.07594700157642365
],
[
3.189924955368042,
3.240633964538574,
3.2463951110839844
],
[
1.768030047416687,
1.6579500436782837,
1.6550480127334595
],
[
1.7523210048675537,
1.7028909921646118,
4.914209842681885
],
[
1.7193440198898315,
4.85359001159668,
1.6811259984970093
],
[
1.7168680429458618,
4.8066229820251465,
4.880386829376221
],
[
4.550467014312744,
1.602681040763855,
1.6615780591964722
],
[
4.557466983795166,
1.6459800004959106,
4.934332847595215
],
[
4.603251934051514,
4.93558406829834,
1.6713589429855347
],
[
4.598167896270752,
4.872498035430908,
4.865273952484131
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5787379318984395333602714239182443265294382700234178229323781763229058070089059574297055225882096081274291183478633286708989625363817573276807332978887344 | 1 | VASP | DFT-PBE | null | [
[
-0.6982603669166565,
0.10788290947675705,
0.06761643290519714
],
[
-0.5956097841262817,
-0.003428440075367689,
0.05956852063536644
],
[
-0.7658333778381348,
-0.034402281045913696,
0.08313994854688644
],
[
-0.8106043934822083,
0.05351722985506058,
0.09086301177740097
],
[
0.06616535782814026,
0.028756029903888702,
-0.0035462600644677877
],
[
0.1587482988834381,
-0.09270741790533066,
0.15113939344882965
],
[
0.17204029858112335,
0.005817779805511236,
0.10963766276836395
],
[
0.2557185888290405,
0.12803645431995392,
0.03947611153125763
],
[
-0.15744109451770782,
-0.19111815094947815,
-0.2739502787590027
],
[
-0.07551196962594986,
0.03825996071100235,
0.08062542229890823
],
[
-0.07965634763240814,
0.182036891579628,
0.1329704076051712
],
[
-0.09339076280593872,
-0.038864850997924805,
-0.2784430980682373
],
[
0.7268001437187195,
-0.10949896275997162,
-0.22260239720344543
],
[
0.6779336333274841,
0.05040958896279335,
-0.06275176256895065
],
[
0.5915095806121826,
-0.03278198093175888,
0.18266278505325317
],
[
0.627433717250824,
-0.09188392013311386,
-0.15638336539268494
]
]
| null | [
[
10.090725898742676,
-0.09144999831914902,
-0.15247899293899536
],
[
-0.09144999831914902,
17.131183624267578,
0.0998930037021637
],
[
-0.15247899293899536,
0.0998930037021637,
17.235170364379883
]
]
| true | null | null | -57.446507 | null | 0.465322 | 0.817435 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:15:21 | 3585553965589535029897607053501737262628804148875010736264109841366824988079905627012195626675401560143915934472153275523846302647530106512489625094077889 | PO_3585553965589535029897607 | {"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 | 1778522424378388464260163199623901793451125737335544655397961664237186038812419787065434007795049615374239666125280464525081398893042123399400776012659633 | CO_1778522424378388464260163 | 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
]
]
| [
[
0.13008999824523926,
1.974491000175476,
3.1180710792541504
],
[
0.01934099942445755,
1.9747370481491089,
15.49002456665039
],
[
0.15093199908733368,
5.867358207702637,
3.107456922531128
],
[
0.05146000161767006,
5.862250804901123,
15.479024887084961
],
[
3.9380099773406982,
1.972370982170105,
3.0981290340423584
],
[
3.941167116165161,
1.9741580486297607,
15.477598190307617
],
[
3.9395461082458496,
5.898645877838135,
3.086164951324463
],
[
3.9390668869018555,
5.893099784851074,
15.465564727783203
],
[
1.9738520383834839,
0.130839005112648,
3.1170101165771484
],
[
1.9748510122299194,
0.019425999373197556,
15.490344047546387
],
[
1.972391963005066,
3.9372949600219727,
3.0978569984436035
],
[
1.9743009805679321,
3.940392017364502,
15.478048324584961
],
[
5.866823196411133,
0.15178200602531433,
3.107292890548706
],
[
5.862152099609375,
0.051986999809741974,
15.478521347045898
],
[
5.898953914642334,
3.9386839866638184,
3.086190938949585
],
[
5.89298677444458,
3.938994884490967,
15.46591567993164
],
[
1.975762963294983,
1.974822998046875,
3.0142030715942383
],
[
1.9723260402679443,
1.971572995185852,
13.666149139404297
],
[
1.974802017211914,
5.7903971672058105,
2.981229066848755
],
[
1.9728649854660034,
5.903957843780518,
13.652112007141113
],
[
5.790874004364014,
1.9751449823379517,
2.962898015975952
],
[
5.903835773468018,
1.972802996635437,
13.652896881103516
],
[
5.794657230377197,
5.79618501663208,
2.903201103210449
],
[
5.9039459228515625,
5.904224872589111,
13.638710975646973
],
[
0.007116999942809343,
0.007841000333428383,
4.919729232788086
],
[
0.007664000149816275,
0.007964000105857849,
17.333009719848633
],
[
0.009197999723255634,
3.941222906112671,
4.9130120277404785
],
[
0.007888000458478928,
3.942106008529663,
17.320941925048828
],
[
3.9414451122283936,
0.009255999699234962,
4.912917137145996
],
[
3.942275047302246,
0.007984000258147717,
17.32122039794922
],
[
3.9419660568237305,
3.941854953765869,
4.901679039001465
],
[
3.942704916000366,
3.9422390460968018,
17.30802345275879
],
[
1.9728000164031982,
0.01569800078868866,
9.268998146057129
],
[
1.973101019859314,
0.13105599582195282,
21.641061782836914
],
[
1.972870945930481,
3.942349910736084,
9.280030250549316
],
[
1.9723880290985107,
3.937654972076416,
21.66014289855957
],
[
5.86714506149292,
0.04789099842309952,
9.281387329101562
],
[
5.867638111114502,
0.15177099406719208,
21.651426315307617
],
[
5.8980631828308105,
3.9412379264831543,
9.291499137878418
],
[
5.897308826446533,
3.939249038696289,
21.672378540039062
],
[
0.01507600024342537,
1.971127986907959,
9.268811225891113
],
[
0.13026200234889984,
1.9734280109405518,
21.639249801635742
],
[
0.04767800122499466,
5.86771821975708,
9.281597137451172
],
[
0.15146100521087646,
5.866693019866943,
21.650903701782227
],
[
3.9415390491485596,
1.9719480276107788,
9.280112266540527
],
[
3.938292980194092,
1.9729020595550537,
21.66032600402832
],
[
3.9407589435577393,
5.8982038497924805,
9.292062759399414
],
[
3.9396910667419434,
5.897776126861572,
21.673086166381836
],
[
0.005656000226736069,
0.006283999886363745,
7.416959762573242
],
[
0.006504999939352274,
0.006049999967217445,
19.828731536865234
],
[
0.005607000086456537,
3.9425110816955566,
7.42277717590332
],
[
0.008194999769330025,
3.942471981048584,
19.835994720458984
],
[
3.9425289630889893,
0.005404000170528889,
7.423583984375
],
[
3.941818952560425,
0.007823999971151352,
19.835487365722656
],
[
3.9426751136779785,
3.9435689449310303,
7.432713031768799
],
[
3.943207025527954,
3.9422669410705566,
19.8474178314209
],
[
1.9715739488601685,
1.9707280397415161,
11.118714332580566
],
[
1.9757460355758667,
1.9750159978866577,
21.747447967529297
],
[
1.970829963684082,
5.907045841217041,
11.128289222717285
],
[
1.9766099452972412,
5.790466785430908,
21.780017852783203
],
[
5.906858921051025,
1.9699909687042236,
11.129573822021484
],
[
5.791108131408691,
1.9766819477081299,
21.800596237182617
],
[
5.907584190368652,
5.908052921295166,
11.136653900146484
],
[
5.7952561378479,
5.795928955078125,
21.857770919799805
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3391849925573501152641009066059220138829060405594979475914852166228842779917753316181142002536065716229733199861771545392952574075660786070682610738986085 | 1 | VASP | DFT-PBE | null | [
[
19.969751358032227,
0.8302675485610962,
3.2725651264190674
],
[
3.609928846359253,
0.14678679406642914,
2.5414767265319824
],
[
19.1922607421875,
-4.024590969085693,
1.6142396926879883
],
[
7.602447986602783,
-7.55327844619751,
0.09623021632432938
],
[
-4.039033889770508,
0.3558807373046875,
0.7417582869529724
],
[
-0.12399549037218094,
0.13331161439418793,
0.039301611483097076
],
[
-3.8196604251861572,
-2.221311092376709,
-1.5384985208511353
],
[
-0.13940662145614624,
-3.5283100605010986,
-2.366687536239624
],
[
0.8225106596946716,
19.9680233001709,
2.887968063354492
],
[
0.1428563892841339,
3.5999608039855957,
2.5341737270355225
],
[
0.35225775837898254,
-4.089261531829834,
0.6245290040969849
],
[
0.13301753997802734,
-0.11903177946805954,
0.03586747124791145
],
[
-4.009231090545654,
19.274168014526367,
1.7447264194488525
],
[
-7.550546646118164,
7.599098205566406,
0.10154195874929428
],
[
-2.222426652908325,
-3.708063840866089,
-1.470057725906372
],
[
-3.529810905456543,
-0.1380406618118286,
-2.3710825443267822
],
[
4.4213547706604,
4.4887285232543945,
-1.8487071990966797
],
[
-0.0685008093714714,
-0.06720039248466492,
-0.11456061899662018
],
[
5.3085174560546875,
-19.893430709838867,
-4.321834087371826
],
[
-0.015846839174628258,
-1.5134124755859375,
-2.2066333293914795
],
[
-19.851682662963867,
5.260680675506592,
-5.070219993591309
],
[
-1.5180028676986694,
-0.013667370192706585,
-2.2179148197174072
],
[
-19.12504768371582,
-19.243284225463867,
-9.098154067993164
],
[
-1.3715547323226929,
-1.374788761138916,
-3.4464104175567627
],
[
1.2762141227722168,
1.2634810209274292,
4.307036876678467
],
[
1.2729907035827637,
1.2753283977508545,
3.235328435897827
],
[
1.6393234729766846,
0.07685563713312149,
2.708303451538086
],
[
1.4101608991622925,
-0.009069809690117836,
1.9835842847824097
],
[
0.06212012842297554,
1.633347511291504,
2.7090790271759033
],
[
-0.008817880414426327,
1.4064909219741821,
1.9718741178512573
],
[
0.12228000164031982,
0.12745188176631927,
0.12239859998226166
],
[
0.05550939962267876,
0.05733361840248108,
-0.026451170444488525
],
[
0.1677098572254181,
3.525158405303955,
-2.40368914604187
],
[
0.7883788347244263,
19.94268226623535,
-3.001601457595825
],
[
0.12523534893989563,
-0.1173529103398323,
-0.0070703597739338875
],
[
0.34257322549819946,
-4.110729217529297,
-0.6902068257331848
],
[
-7.839361190795898,
7.827144145965576,
-0.06384564936161041
],
[
-3.967992067337036,
19.302995681762695,
-1.894919514656067
],
[
-3.4891035556793213,
-0.16785448789596558,
2.338001251220703
],
[
-2.164165496826172,
-3.7246601581573486,
1.33363938331604
],
[
3.5235583782196045,
0.19839265942573547,
-2.392665386199951
],
[
19.922773361206055,
0.8025877475738525,
-3.4513370990753174
],
[
7.842657089233398,
-7.830503463745117,
-0.06166955083608627
],
[
19.222232818603516,
-3.990657091140747,
-1.7604762315750122
],
[
-0.1091359406709671,
0.13549669086933136,
-0.008802929893136024
],
[
-4.045840740203857,
0.3443431556224823,
-0.8176611661911011
],
[
-0.1533103734254837,
-3.498586416244507,
2.3401248455047607
],
[
-3.7534677982330322,
-2.1507325172424316,
1.417137861251831
],
[
1.2405163049697876,
1.2378239631652832,
-3.1571598052978516
],
[
1.2333858013153076,
1.2198641300201416,
-4.14234733581543
],
[
1.3603863716125488,
-0.0048810699954628944,
-1.830298662185669
],
[
1.5826815366744995,
0.07208480685949326,
-2.6188433170318604
],
[
-0.003959080204367638,
1.361100435256958,
-1.844490647315979
],
[
0.059701498597860336,
1.5751769542694092,
-2.5999231338500977
],
[
0.06121340021491051,
0.05920635908842087,
0.16252641379833221
],
[
0.11696383357048035,
0.12711744010448456,
-0.12435633689165115
],
[
-0.07011984288692474,
-0.06587185710668564,
-0.021437179297208786
],
[
4.434269428253174,
4.496102809906006,
1.935017704963684
],
[
-0.013008199632167816,
-1.4249721765518188,
2.003438711166382
],
[
5.258328437805176,
-19.84896469116211,
4.434274673461914
],
[
-1.4191023111343384,
-0.008601469919085503,
1.9854180812835693
],
[
-19.809051513671875,
5.207828521728516,
5.278731822967529
],
[
-1.323102593421936,
-1.324089527130127,
3.280134916305542
],
[
-19.12076759338379,
-19.166040420532227,
9.20968246459961
]
]
| null | [
[
544.5369873046875,
-13.455735206604004,
0.3458450138568878
],
[
-13.455735206604004,
545.1412963867188,
0.4330100119113922
],
[
0.3458450138568878,
0.4330100119113922,
118.87811279296875
]
]
| true | null | null | -45.684151 | null | 7.582843 | 28.615518 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:47:19 | 4402378753572851197445775865099034168758009193263449910587181228261337457930237292953695618929035191492362952406539772210606659329479902462710943039433636 | PO_4402378753572851197445775 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter0_T240_8_mp-1239196_elastic_1"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 8242319831457866523351756734672117440620736449238816668981112561004763320700931035820385892635507282071711322810361917737165384051742364419194804548294873 | CO_8242319831457866523351756 | 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
]
]
| [
[
0.26668599247932434,
0.29319098591804504,
0.2640730142593384
],
[
0.31416499614715576,
0.3279300034046173,
3.171807050704956
],
[
0.347553014755249,
3.1317780017852783,
0.3346790075302124
],
[
0.37957799434661865,
3.1618599891662598,
3.154365062713623
],
[
3.1821091175079346,
0.30392399430274963,
0.3091669976711273
],
[
3.1691861152648926,
0.3555220067501068,
3.20357608795166
],
[
3.1388559341430664,
3.1712450981140137,
0.37351399660110474
],
[
3.148366928100586,
3.1910269260406494,
3.1437809467315674
],
[
1.7722690105438232,
1.7158329486846924,
1.7647860050201416
],
[
1.7894020080566406,
1.7767900228500366,
4.61918306350708
],
[
1.7653069496154785,
4.636287212371826,
1.759403944015503
],
[
1.7880940437316895,
4.5992889404296875,
4.619370937347412
],
[
4.578412055969238,
1.773771047592163,
1.7714420557022095
],
[
4.611735820770264,
1.8346810340881348,
4.613987922668457
],
[
4.627277851104736,
4.589292049407959,
1.7938480377197266
],
[
4.632016181945801,
4.590638160705566,
4.63639497756958
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11120940687227782066277118472797216098255585237389288628465814148658030503156686237146891961350429820460980482510537783645872591406092129889086233836600106 | 1 | VASP | DFT-PBE | null | [
[
-0.33582332730293274,
-0.292804092168808,
-0.24785390496253967
],
[
-0.8415358066558838,
-0.6957312226295471,
0.570265531539917
],
[
-0.8084517121315002,
0.523162305355072,
-0.591644823551178
],
[
-1.1959065198898315,
0.29353299736976624,
0.32255983352661133
],
[
0.5081059336662292,
-0.666751503944397,
-0.7701729536056519
],
[
0.6790685653686523,
-1.4194166660308838,
0.32598555088043213
],
[
0.5287322402000427,
0.4247526228427887,
-1.1849985122680664
],
[
0.34592485427856445,
0.25322669744491577,
0.5270349979400635
],
[
-0.5575941801071167,
-0.5941647887229919,
-0.597319483757019
],
[
-0.49046480655670166,
-0.44997352361679077,
1.000044345855713
],
[
-0.5459553003311157,
1.2822623252868652,
-0.3491460084915161
],
[
-0.4919441044330597,
0.88396155834198,
0.7725906372070312
],
[
1.3452463150024414,
-0.4881630837917328,
-0.323362797498703
],
[
0.6450039148330688,
-0.41868337988853455,
0.6731160879135132
],
[
0.7711108326911926,
0.9914616942405701,
-0.43304261565208435
],
[
0.44440150260925293,
0.37333032488822937,
0.3058766722679138
]
]
| null | [
[
49.831172943115234,
-0.46525099873542786,
-0.43332499265670776
],
[
-0.46525099873542786,
50.061004638671875,
-0.3293370008468628
],
[
-0.43332499265670776,
-0.3293370008468628,
49.836700439453125
]
]
| true | null | null | -51.092411 | null | 1.145616 | 1.606905 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:22:31 | 9868300984058095654960649282176362744565385865011792958928144107781651800612843679787865557729717736169631949321870864593716657175257684037742332732202995 | PO_9868300984058095654960649 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T240_2_mp-998860_elastic_12"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 12616976786713960057806129716162071157521280814741852024385302175499748109322909868648523592055688464504256574879182332710439053551184786669285730197150724 | CO_1261697678671396005780612 | 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
]
]
| [
[
0.5408049821853638,
7.638246059417725,
0.0568699985742569
],
[
0.3635779917240143,
7.779178142547607,
3.3739659786224365
],
[
0.29843398928642273,
3.6093270778656006,
0.056324999779462814
],
[
0.24465499818325043,
3.428257942199707,
3.2350480556488037
],
[
3.3122339248657227,
7.606764793395996,
0.15735599398612976
],
[
3.1927199363708496,
7.576562881469727,
3.357103109359741
],
[
3.146825075149536,
3.509213924407959,
0.0955829992890358
],
[
3.210552930831909,
3.449079990386963,
3.1531341075897217
],
[
1.6556099653244019,
1.4047850370407104,
1.6247479915618896
],
[
1.806494951248169,
1.4715479612350464,
4.90055513381958
],
[
1.7753169536590576,
5.660109043121338,
1.80998694896698
],
[
1.7274290323257446,
5.4758100509643555,
4.711542129516602
],
[
4.4493231773376465,
1.4082410335540771,
1.6340160369873047
],
[
4.421803951263428,
1.4350099563598633,
4.906956195831299
],
[
4.561185836791992,
5.682240009307861,
1.5520399808883667
],
[
4.4840087890625,
5.6592488288879395,
4.988790988922119
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2545921244276576560677749344116371942606372217068163566537770365774127419885511647054216322772107339445653126642471584250216349431493504161999943369918902 | 1 | VASP | DFT-PBE | null | [
[
-0.4209975004196167,
0.005465399939566851,
-0.09386047720909119
],
[
-0.34263238310813904,
0.0003880299918819219,
0.040061671286821365
],
[
-0.2145950049161911,
-0.05320033058524132,
-0.02310485951602459
],
[
-0.11619973182678223,
0.028973929584026337,
0.011691349558532238
],
[
-0.10737370699644089,
0.43336358666419983,
-0.16294896602630615
],
[
0.24477964639663696,
0.3831803798675537,
-0.005746029783040285
],
[
0.0285941194742918,
0.16366484761238098,
-0.02886872924864292
],
[
-0.030685489997267723,
0.16893893480300903,
0.07551270723342896
],
[
-0.21412447094917297,
-0.0068864901550114155,
0.017219189554452896
],
[
-0.7374638319015503,
-0.08039134740829468,
0.006221880204975605
],
[
-0.3482092618942261,
-0.2093278020620346,
-0.19223979115486145
],
[
-0.3011663556098938,
0.0028743399307131767,
0.19632968306541443
],
[
0.5086851716041565,
-0.14284099638462067,
0.009551780298352242
],
[
0.8792149424552917,
-0.07395002990961075,
-0.008287490345537663
],
[
0.5957213044166565,
-0.33846190571784973,
0.26235494017601013
],
[
0.5764148831367493,
-0.28178054094314575,
-0.10386109352111816
]
]
| null | [
[
-12.4962158203125,
-0.4688279926776886,
0.4359700083732605
],
[
-0.4688279926776886,
-16.96678924560547,
0.0731310024857521
],
[
0.4359700083732605,
0.0731310024857521,
-14.614974021911621
]
]
| true | null | null | -57.574799 | null | 0.435336 | 0.882358 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:24:26 | 1147786365743852077902430932617758480650960035871601377399871039042680155892231961038894040349968327921307994844585122815087915386743921810948876220398028 | PO_1147786365743852077902430 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T960_2_mp-998860_elastic_16"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 5496263711227083180405172309603920897356160471692924056265578398049132188139425127499962585176556107762707604573103487812562181201546047849297429034342820 | CO_5496263711227083180405172 | 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
]
]
| [
[
0.05987799912691116,
0.1444839984178543,
7.751475811004639
],
[
1.9505850076675415,
2.1771678924560547,
0.043327998369932175
],
[
0.01650799997150898,
2.2933990955352783,
1.9890609979629517
],
[
2.314851999282837,
0.07969199866056442,
2.1481380462646484
],
[
4.014675140380859,
0.03431300073862076,
0.037342000752687454
],
[
6.188723087310791,
2.0336201190948486,
0.05053099989891052
],
[
4.071681976318359,
2.074958086013794,
2.0816280841827393
],
[
5.86587381362915,
0.06310400366783142,
2.012794017791748
],
[
0.051284000277519226,
4.049954891204834,
0.030050000175833702
],
[
2.1610140800476074,
6.065942764282227,
0.03145600110292435
],
[
7.988762855529785,
5.763731956481934,
1.996703028678894
],
[
2.0606849193573,
4.133987903594971,
2.090847969055176
],
[
4.146316051483154,
4.098288059234619,
0.034655001014471054
],
[
6.237655162811279,
6.093746185302734,
0.058313000947237015
],
[
4.1375651359558105,
6.1199750900268555,
2.111499071121216
],
[
6.024908065795898,
4.1179280281066895,
2.025120973587036
],
[
0.014798999764025211,
0.035443998873233795,
4.3965277671813965
],
[
2.0684449672698975,
1.96554696559906,
4.079162120819092
],
[
8.018218040466309,
2.083548069000244,
6.1622161865234375
],
[
2.0533690452575684,
0.17928099632263184,
6.060747146606445
],
[
4.18348503112793,
0.04861599951982498,
3.971682071685791
],
[
6.1468281745910645,
2.1322200298309326,
4.112785816192627
],
[
4.180810928344727,
2.1937270164489746,
6.005063056945801
],
[
6.103017807006836,
0.013275000266730785,
6.133881092071533
],
[
0.0811770036816597,
3.96402907371521,
4.008003234863281
],
[
1.9664870500564575,
6.211634159088135,
4.114659786224365
],
[
8.07099437713623,
6.008009910583496,
6.062526226043701
],
[
1.9924099445343018,
4.058780193328857,
6.164006233215332
],
[
4.181406021118164,
4.091366767883301,
4.137065887451172
],
[
6.122607231140137,
6.09419584274292,
4.10643196105957
],
[
4.0902791023254395,
6.174682140350342,
6.137246131896973
],
[
6.1724019050598145,
4.029626846313477,
6.15676212310791
],
[
0.004354999866336584,
8.064961433410645,
1.9668409824371338
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11029423767819486915068510897072476972136223494177294588580867151414645902413436711791127041786692218978399204671226830337539214838780130867828521317345521 | 1 | VASP | DFT-PBE | null | [
[
0.3919453024864197,
-0.8173008561134338,
-1.1976871490478516
],
[
0.8806672096252441,
-0.43438175320625305,
0.06256656348705292
],
[
0.04902173951268196,
1.5044376850128174,
0.3674895167350769
],
[
1.2696598768234253,
-0.13640742003917694,
-0.4121614992618561
],
[
0.1397896409034729,
0.36996158957481384,
-0.402394562959671
],
[
-0.8250972032546997,
0.09545686095952988,
0.09703850746154785
],
[
0.022137120366096497,
0.6601746678352356,
-0.24862290918827057
],
[
-2.4178597927093506,
0.1916171908378601,
-0.02441323921084404
],
[
-0.050676651298999786,
0.35062670707702637,
-0.4560626149177551
],
[
-0.4912131130695343,
0.2204391062259674,
0.11841981112957001
],
[
0.6756616830825806,
-1.3085891008377075,
0.5610631108283997
],
[
0.6336222290992737,
-0.022789280861616135,
0.09649398922920227
],
[
-0.15542583167552948,
-0.08627994358539581,
-0.0460248701274395
],
[
-0.6745114922523499,
0.2131212204694748,
-0.32117608189582825
],
[
-0.3476923108100891,
-0.5508701801300049,
-0.19394202530384064
],
[
-0.4107556641101837,
-0.5365213751792908,
0.19376824796199799
],
[
-0.13618682324886322,
0.19273841381072998,
0.3732443153858185
],
[
0.042003948241472244,
0.6903679966926575,
0.0687573179602623
],
[
0.47046494483947754,
0.7122979164123535,
-0.8267530202865601
],
[
0.9359604716300964,
-0.3157491087913513,
0.25884944200515747
],
[
-0.1280602514743805,
0.038742851465940475,
1.3379138708114624
],
[
-0.046718668192625046,
-0.3643992841243744,
-0.3294844627380371
],
[
-0.4979540705680847,
-0.6998801231384277,
0.5604790449142456
],
[
-0.9409006237983704,
0.07903610914945602,
-0.1618703305721283
],
[
0.060536179691553116,
0.422282874584198,
0.7670586705207825
],
[
0.4182676672935486,
-0.49662134051322937,
-0.0408601388335228
],
[
0.34877079725265503,
-0.13060641288757324,
0.2134135663509369
],
[
0.3729459047317505,
0.13459984958171844,
-0.5721836090087891
],
[
-0.5998550653457642,
0.34265050292015076,
-0.214817613363266
],
[
0.0021188699174672365,
-0.131137877702713,
0.019362499937415123
],
[
-0.04409985989332199,
-0.24276472628116608,
-0.300513356924057
],
[
-0.23940841853618622,
0.5497359037399292,
-0.15186287462711334
],
[
1.2929223775863647,
-0.49408188462257385,
0.8049311637878418
]
]
| null | [
[
24.65463638305664,
0.5896580219268799,
-0.25215598940849304
],
[
0.5896580219268799,
21.837392807006836,
-1.2506790161132812
],
[
-0.25215598940849304,
-1.2506790161132812,
20.885034561157227
]
]
| true | null | null | -118.495438 | null | 0.875283 | 2.425564 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:24:41 | 5375045120614934408106326824916838569834311247809703119144994404653896846238309348507700031998245172975239711325951801660194541392068230757807738268869405 | PO_5375045120614934408106326 | {"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_5"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 11843380697906333672019025787466821705437959963898445099722058955467432045554622298583277408890097282213023766128370350893944697211367307370288893049154759 | CO_1184338069790633367201902 | 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
]
]
| [
[
0.18436700105667114,
-0.04437199980020523,
4.690399169921875
],
[
0.1030770018696785,
-0.0859220027923584,
13.94339656829834
],
[
1.5677950382232666,
2.4501090049743652,
4.714536190032959
],
[
1.5588819980621338,
2.4426629543304443,
13.9419527053833
],
[
4.0011467933654785,
2.946660041809082,
4.74334716796875
],
[
3.9560399055480957,
2.9490270614624023,
14.045289039611816
],
[
2.792525053024292,
0.13889199495315552,
4.649181842803955
],
[
2.790558099746704,
0.17127899825572968,
13.959616661071777
],
[
1.5592999458312988,
-0.8451290130615234,
7.017022132873535
],
[
1.4963710308074951,
-0.8352789878845215,
16.196395874023438
],
[
2.994563102722168,
1.584020972251892,
7.003726005554199
],
[
2.968445062637329,
1.6113200187683105,
16.16897201538086
],
[
2.810404062271118,
-3.158444881439209,
7.05932092666626
],
[
0.43635401129722595,
0.7721260190010071,
15.90604019165039
],
[
1.6626460552215576,
3.057363986968994,
6.978833198547363
],
[
1.9680169820785522,
3.286241054534912,
15.940403938293457
],
[
2.471165895462036,
5.0095438957214355,
0.4739530086517334
],
[
0.11928100138902664,
-0.0537480004131794,
9.34087085723877
],
[
1.2734479904174805,
2.2437939643859863,
0.44186800718307495
],
[
1.6111350059509277,
2.453061103820801,
9.331643104553223
],
[
4.008930206298828,
2.92010498046875,
0.15650899708271027
],
[
4.0024638175964355,
2.9874000549316406,
9.292943000793457
],
[
2.8358049392700195,
0.11393699795007706,
0.1825370043516159
],
[
2.843287944793701,
0.15077300369739532,
9.374277114868164
],
[
1.6013519763946533,
0.7601050138473511,
2.4015040397644043
],
[
1.5323289632797241,
0.7293180227279663,
11.63631534576416
],
[
2.9812190532684326,
3.2230050563812256,
2.4131979942321777
],
[
2.990947961807251,
3.2249810695648193,
11.660185813903809
],
[
2.8707499504089355,
-1.4655319452285767,
2.3834190368652344
],
[
2.825284004211426,
-1.497717022895813,
11.641919136047363
],
[
4.286587238311768,
1.0195859670639038,
2.436652898788452
],
[
4.195041179656982,
0.9180369973182678,
11.619579315185547
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4003618564013996820911774069070248904605047252219464909865065584706755246046218372151563373650612350891443192719778432913604710741187655408312821698853831 | 1 | VASP | DFT-PBE | null | [
[
5.253392696380615,
-5.985210418701172,
-0.7242833971977234
],
[
4.498566627502441,
-6.916301250457764,
-3.9985859394073486
],
[
4.835137844085693,
-6.604432582855225,
-1.391943097114563
],
[
3.480682611465454,
-6.876033782958984,
-3.3439905643463135
],
[
-3.943493604660034,
5.138383388519287,
0.5733336806297302
],
[
-3.4774723052978516,
5.127459526062012,
-0.07384935021400452
],
[
-5.065328598022461,
5.714331150054932,
0.10649287700653076
],
[
-4.973689556121826,
5.0988664627075195,
-0.16374154388904572
],
[
5.836652755737305,
-6.073657035827637,
-0.17441630363464355
],
[
1.878938913345337,
0.39765074849128723,
-14.961745262145996
],
[
3.8704826831817627,
-5.5445685386657715,
0.13173526525497437
],
[
1.7260651588439941,
-1.1604228019714355,
-14.48845386505127
],
[
-5.0234599113464355,
7.637730121612549,
-0.3698154389858246
],
[
1.6037359237670898,
10.494083404541016,
-10.053300857543945
],
[
-5.069047451019287,
6.985749244689941,
0.5424531102180481
],
[
0.7757914066314697,
10.756536483764648,
-9.550334930419922
],
[
0.8845290541648865,
-8.0694580078125,
8.91895866394043
],
[
5.453786849975586,
-6.478700160980225,
1.3783609867095947
],
[
1.674970269203186,
-9.985886573791504,
9.053863525390625
],
[
4.568291187286377,
-6.5050435066223145,
0.8919485807418823
],
[
-2.001357078552246,
0.5650532841682434,
14.417264938354492
],
[
-3.7088146209716797,
5.542342185974121,
-0.4899069368839264
],
[
-1.546298861503601,
0.9072808027267456,
14.494051933288574
],
[
-5.598613262176514,
5.7022504806518555,
-0.20149658620357513
],
[
4.376791954040527,
-5.451580047607422,
1.0174367427825928
],
[
4.787452220916748,
-5.703245639801025,
0.07857617735862732
],
[
3.65114426612854,
-5.137058258056641,
0.6035202741622925
],
[
4.187066078186035,
-5.2125115394592285,
0.20648019015789032
],
[
-6.007258415222168,
5.17158317565918,
3.3077120780944824
],
[
-4.589603900909424,
5.660909652709961,
0.051100220531225204
],
[
-6.749447822570801,
5.106493949890137,
4.174579620361328
],
[
-5.58956241607666,
5.697386264801025,
0.03789810091257095
]
]
| null | [
[
210.0072784423828,
-113.95437622070312,
-8.741601943969727
],
[
-113.95437622070312,
269.1475524902344,
-20.24500846862793
],
[
-8.741601943969727,
-20.24500846862793,
147.72280883789062
]
]
| true | null | null | -48.775162 | null | 9.373848 | 15.084507 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:53:57 | 1452730006695576090131891384087333620840383595981682682639162881303823433487219153643177915754148504995628252430181206703478244468955048061175218190669248 | PO_1452730006695576090131891 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T960_1_mp-1183144_elastic_16"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 7594728907610599874788631986602204966864728483043389393825149521166749273355573596267278019408377487835191015635062836936673073267189202023979694388689632 | CO_7594728907610599874788631 | 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
]
]
| [
[
0.2712379992008209,
0.34626299142837524,
10.428997993469238
],
[
0.36739298701286316,
0.32578301429748535,
4.105309009552002
],
[
0.21984200179576874,
4.090782165527344,
10.484649658203125
],
[
0.2663080096244812,
4.091513156890869,
4.14029598236084
],
[
4.077362060546875,
0.16139699518680573,
10.42279052734375
],
[
4.075952053070068,
0.26924699544906616,
4.0647687911987305
],
[
4.076691150665283,
4.072717189788818,
0.05320499837398529
],
[
4.031958103179932,
4.027008056640625,
4.092658042907715
],
[
0.20882800221443176,
2.0576670169830322,
2.0599489212036133
],
[
0.2137790024280548,
2.028075933456421,
6.222328186035156
],
[
0.3339709937572479,
5.8022308349609375,
2.0881519317626953
],
[
0.32368600368499756,
5.87574577331543,
6.221216201782227
],
[
4.103707790374756,
2.048707962036133,
1.997372031211853
],
[
4.059680938720703,
2.098383903503418,
6.144841194152832
],
[
4.044478893280029,
5.851395130157471,
2.0481839179992676
],
[
4.044181823730469,
6.029132843017578,
6.269145965576172
],
[
2.092557907104492,
0.23685400187969208,
2.0033810138702393
],
[
2.0951740741729736,
0.17908400297164917,
6.299524784088135
],
[
2.061328887939453,
4.0289130210876465,
2.091813087463379
],
[
2.163158893585205,
3.984250068664551,
6.159177780151367
],
[
5.785268783569336,
0.29882198572158813,
2.0821468830108643
],
[
5.793348789215088,
0.34794700145721436,
6.17785120010376
],
[
5.930785179138184,
4.0074639320373535,
2.064816951751709
],
[
5.905285835266113,
4.114937782287598,
6.142905235290527
],
[
2.007843017578125,
2.128312110900879,
10.49951171875
],
[
2.1278700828552246,
2.099539041519165,
4.052538871765137
],
[
2.0801029205322266,
5.956806182861328,
10.49223518371582
],
[
2.139573097229004,
5.940154075622559,
4.125543117523193
],
[
5.926608085632324,
2.1291229724884033,
10.473716735839844
],
[
5.920641899108887,
2.108254909515381,
4.129034996032715
],
[
5.841239929199219,
5.801344871520996,
0.031380001455545425
],
[
5.808548927307129,
5.824711799621582,
4.098996162414551
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7453434758087150409050077033377036496701350108178433985135224549957936856724142431900990969016699644603706304638378411974222616882375861447485787950478796 | 1 | VASP | DFT-PBE | null | [
[
-0.2105322927236557,
-0.6510071158409119,
-0.5304945111274719
],
[
-0.6830419898033142,
-0.36271294951438904,
0.3574855327606201
],
[
1.1404345035552979,
-0.6315581798553467,
-0.7086745500564575
],
[
0.9190511703491211,
-0.8747797012329102,
0.30605849623680115
],
[
-0.527644157409668,
1.2949753999710083,
-0.6184069514274597
],
[
-0.878219485282898,
0.7822108268737793,
0.4544791281223297
],
[
-1.1168172359466553,
-0.9536856412887573,
-0.5952392816543579
],
[
-0.5036468505859375,
-0.5350919961929321,
0.2839745879173279
],
[
1.0416308641433716,
0.6651668548583984,
-0.1878579556941986
],
[
1.0559659004211426,
1.0771303176879883,
0.5750367641448975
],
[
-0.4958254396915436,
0.6997494101524353,
-0.29605549573898315
],
[
-0.310808926820755,
-0.37018632888793945,
0.5011048913002014
],
[
-1.3118879795074463,
1.1380780935287476,
-0.22699621319770813
],
[
-0.8140165209770203,
0.7391101121902466,
0.4184730648994446
],
[
-0.753810703754425,
-0.6674668788909912,
-0.05466245114803314
],
[
-0.3472839593887329,
-1.6572556495666504,
0.3859941363334656
],
[
0.7651012539863586,
0.9616355895996094,
-0.02616341970860958
],
[
0.3839857578277588,
1.5561269521713257,
0.42997226119041443
],
[
0.952806830406189,
-0.8125951290130615,
-0.4410525858402252
],
[
0.17348428070545197,
-0.1599796861410141,
0.3855433762073517
],
[
0.9010410308837891,
-0.6278878450393677,
-0.4767276346683502
],
[
0.6796345114707947,
-0.4481360912322998,
0.5112251043319702
],
[
-0.9454718828201294,
-0.39869749546051025,
-0.0156173100695014
],
[
-0.7761671543121338,
-0.7404630184173584,
0.7978101372718811
],
[
1.197453260421753,
0.5929502248764038,
-0.4014202952384949
],
[
0.5249592065811157,
0.5969257354736328,
0.48312249779701233
],
[
0.3411729633808136,
-1.1077978610992432,
-0.7842394709587097
],
[
0.6179041266441345,
-1.055398941040039,
0.3374032974243164
],
[
-1.0658656358718872,
0.34743115305900574,
-0.7307559847831726
],
[
-0.695672333240509,
0.7194445729255676,
0.141203373670578
],
[
0.368002712726593,
0.5254067778587341,
-0.6222758889198303
],
[
0.37413474917411804,
0.3582920730113983,
0.3477656841278076
]
]
| null | [
[
65.83956146240234,
-0.14733999967575073,
-0.4812690019607544
],
[
-0.14733999967575073,
65.00767517089844,
0.16155199706554413
],
[
-0.4812690019607544,
0.16155199706554413,
21.494564056396484
]
]
| true | null | null | -107.365631 | null | 1.183125 | 1.751513 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:29:36 | 7172089160127726421614357463231114263563435018843450327387988729552345582251644895898727771920919905531167761307922004337145345909652978533898938430015183 | PO_7172089160127726421614357 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T960_0_mp-134_elastic_4"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 11448267258573459818842683263179215343253063700007232307076516383470034246564812477496177211520385477179049320251185174158719987255626328254314167855484932 | CO_1144826725857345981884268 | 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,
8.373299598693848,
0
],
[
0,
0,
6.440999984741211
]
]
| [
[
5.686192035675049,
8.14670181274414,
0.19794900715351105
],
[
6.181575775146484,
8.2420072555542,
3.2232179641723633
],
[
0.5843780040740967,
2.7809319496154785,
0.007420000154525042
],
[
0.9414870142936707,
3.049807071685791,
3.4379220008850098
],
[
2.867115020751953,
6.927732944488525,
0.8458319902420044
],
[
3.8084089756011963,
7.183094024658203,
4.511076927185059
],
[
2.8024210929870605,
4.283203125,
5.518636226654053
],
[
2.823071002960205,
3.8656508922576904,
1.7215180397033691
],
[
2.1007320880889893,
1.1525089740753174,
1.8153769969940186
],
[
1.8587820529937744,
0.7373449802398682,
5.129484176635742
],
[
0.997035026550293,
5.885425090789795,
2.4984118938446045
],
[
0.9150469899177551,
6.398332118988037,
5.157135009765625
],
[
5.041988849639893,
2.0170440673828125,
2.0828781127929688
],
[
4.824166774749756,
1.9451849460601807,
4.982544898986816
],
[
5.300144195556641,
5.030879974365234,
0.42413899302482605
],
[
4.795446872711182,
4.493363857269287,
3.5334620475769043
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12967127963560794626757490638448129487373695323140830006339649266011443252360216770103706773018904219024636490644981061405386741189366355276825496636640993 | 1 | VASP | DFT-PBE | null | [
[
-0.008937899954617023,
-0.07365802675485611,
0.21120241284370422
],
[
0.04535156860947609,
-0.07504291087388992,
0.09915429353713989
],
[
0.005873179994523525,
0.1411556601524353,
0.15623490512371063
],
[
-0.4588364362716675,
0.10889916121959686,
0.5833232402801514
],
[
0.360181599855423,
0.07410390675067902,
-0.22881244122982025
],
[
0.05615663155913353,
-0.153923898935318,
0.08143825829029083
],
[
0.1243167370557785,
0.10257566720247269,
-0.40938571095466614
],
[
0.3547813296318054,
0.08237311989068985,
-0.12135876715183258
],
[
0.14303216338157654,
-0.33293795585632324,
-0.14316289126873016
],
[
0.1118403971195221,
0.02538529969751835,
0.0007714299717918038
],
[
-0.3688569664955139,
-0.3319418430328369,
-0.11905339360237122
],
[
-0.06594180315732956,
-0.06312636286020279,
0.21308781206607819
],
[
-0.3137781023979187,
0.1683955192565918,
-0.35954397916793823
],
[
-0.3153797686100006,
-0.05031191185116768,
-0.1465887427330017
],
[
-0.08722099661827087,
0.15638041496276855,
0.11272355914115906
],
[
0.41738632321357727,
0.22165244817733765,
0.06992187350988388
]
]
| null | [
[
-15.803894996643066,
-0.7495660185813904,
0.305961012840271
],
[
-0.7495660185813904,
-15.63815689086914,
-0.30840200185775757
],
[
0.305961012840271,
-0.30840200185775757,
-13.673069953918457
]
]
| true | null | null | -55.475971 | null | 0.346882 | 0.750104 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:00:24 | 9048305271796452129557527796757839344491582850932511050557303457387861462850050386756869262679445124078386659405055049510977162938775452799510227626265045 | PO_9048305271796452129557527 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter1_2_mp-998860_elastic_B222_dist03_2_1"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 11067209242534086123530635469616505375033650937094495334994402493658366123366141951496259993363338611180451321675890103043136562751919040887693459756501178 | CO_1106720924253408612353063 | 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
]
]
| [
[
0.3269740045070648,
0.06337899714708328,
4.6583662033081055
],
[
0.2871609926223755,
0.03303299844264984,
14.01074504852295
],
[
1.4463289976119995,
2.3792591094970703,
4.766689777374268
],
[
1.4788999557495117,
2.3319098949432373,
14.068836212158203
],
[
1.501376986503601,
-2.2053329944610596,
4.67340087890625
],
[
1.5303839445114136,
-2.205203056335449,
13.934822082519531
],
[
2.7231709957122803,
0.12280499935150146,
4.6750640869140625
],
[
2.655350923538208,
0.05632999911904335,
14.008094787597656
],
[
1.69507896900177,
-0.8177580237388611,
6.974164962768555
],
[
1.6847460269927979,
-0.8408070206642151,
16.3306884765625
],
[
2.9119958877563477,
1.4335750341415405,
7.020564079284668
],
[
2.9223411083221436,
1.5286940336227417,
16.305908203125
],
[
2.948301076889038,
-3.037086009979248,
6.966162204742432
],
[
3.0271120071411133,
-3.009105920791626,
16.28963279724121
],
[
4.152531147003174,
-0.7658479809761047,
7.0364990234375
],
[
4.07071590423584,
-0.6364570260047913,
16.39286994934082
],
[
0.29343900084495544,
-0.032127998769283295,
18.515609741210938
],
[
0.26338401436805725,
-0.027403000742197037,
9.403094291687012
],
[
1.3920650482177734,
2.2222509384155273,
0.06799300014972687
],
[
1.5255529880523682,
2.2354419231414795,
9.394786834716797
],
[
1.399364948272705,
-2.249176025390625,
0.09809599816799164
],
[
1.5378919839859009,
-2.1674489974975586,
9.321297645568848
],
[
2.7016348838806152,
-0.018637999892234802,
0.03838900104165077
],
[
2.7074320316314697,
0.08737900108098984,
9.233248710632324
],
[
1.6211730241775513,
0.9662010073661804,
2.3314950466156006
],
[
1.7438119649887085,
0.9208409786224365,
11.559172630310059
],
[
2.963391065597534,
3.1438190937042236,
2.4139649868011475
],
[
2.944765090942383,
3.144071102142334,
11.701860427856445
],
[
2.9084091186523438,
-1.2917410135269165,
2.388123035430908
],
[
2.8775219917297363,
-1.3305670022964478,
11.684077262878418
],
[
4.105377197265625,
0.8515740036964417,
2.389760971069336
],
[
4.160644054412842,
0.8901330232620239,
11.647929191589355
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5531674164814622148435382113544891764565414410084096205314742485547477459651322319287351017539712978387021949130848817083451336760464178493608810634003317 | 1 | VASP | DFT-PBE | null | [
[
-1.7313995361328125,
0.09427977353334427,
0.13289761543273926
],
[
-1.9086979627609253,
0.19023659825325012,
-0.04746386036276817
],
[
0.6712993383407593,
0.23471161723136902,
-0.483702152967453
],
[
0.4897901713848114,
0.4779498875141144,
-0.5232369899749756
],
[
0.016529519110918045,
-0.2402723729610443,
0.10217124223709106
],
[
-0.29842299222946167,
-0.7362152338027954,
0.3074006140232086
],
[
1.5738883018493652,
-0.13455906510353088,
0.021036330610513687
],
[
2.3049986362457275,
0.35301557183265686,
-0.1202516183257103
],
[
-1.5525330305099487,
0.07413797080516815,
-0.050104688853025436
],
[
-1.5643905401229858,
0.41163671016693115,
-0.22272180020809174
],
[
0.10619845241308212,
1.0385550260543823,
-0.1746297925710678
],
[
-0.09492693841457367,
0.5777342915534973,
0.038034841418266296
],
[
-0.4194147288799286,
-0.4915568232536316,
0.5609461665153503
],
[
-1.050771951675415,
-0.39695030450820923,
0.14971217513084412
],
[
1.369048833847046,
0.019532829523086548,
0.1323036402463913
],
[
1.9296565055847168,
-0.7418723106384277,
-0.4749566316604614
],
[
-1.9579576253890991,
0.2634880840778351,
0.6032317876815796
],
[
-1.4165139198303223,
0.6499229073524475,
-0.3533270061016083
],
[
0.47636595368385315,
0.8833723664283752,
-0.13229602575302124
],
[
-0.36244848370552063,
1.2700674533843994,
-0.5296138525009155
],
[
0.5125179886817932,
-0.7939963936805725,
-0.06863469630479813
],
[
0.20582281053066254,
-1.0149296522140503,
-0.0014139000559225678
],
[
1.579569697380066,
0.286511093378067,
0.2263633757829666
],
[
1.9775137901306152,
-0.6630276441574097,
0.3829025328159332
],
[
-1.0553704500198364,
-0.39379167556762695,
0.27511778473854065
],
[
-1.9019761085510254,
-0.16395869851112366,
0.8778916597366333
],
[
-0.6882715225219727,
0.4151611626148224,
-0.31511035561561584
],
[
-0.5884701609611511,
0.42988064885139465,
0.005069959908723831
],
[
-0.1510045826435089,
-1.1234164237976074,
-0.004690819885581732
],
[
0.6386358737945557,
-0.7362490892410278,
-0.16209663450717926
],
[
1.4692744016647339,
0.29016512632369995,
-0.2062491625547409
],
[
1.4214444160461426,
-0.3295586407184601,
0.05535826086997986
]
]
| null | [
[
87.99043273925781,
0.14332599937915802,
0.7648280262947083
],
[
0.14332599937915802,
85.847900390625,
-0.08616500347852707
],
[
0.7648280262947083,
-0.08616500347852707,
44.69507598876953
]
]
| true | null | null | -110.334259 | null | 1.328021 | 2.334973 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:27:50 | 1979266950344754291386840411581015498166710168375882379494365599157866893547281225598038270642914966253964950540473759997935126940508429403899920532282323 | PO_1979266950344754291386840 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T960_1_mp-1183144_elastic_5"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 9392278760679128788570576813079710692007635775322267353377218576410982094279642307993910961034204697665723244649650710414335758551109205132942275300512400 | CO_9392278760679128788570576 | 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
]
]
| [
[
0.3447380065917969,
0.37072500586509705,
0.04402900114655495
],
[
0.4193139970302582,
0.38248899579048157,
4.071016788482666
],
[
0.29769501090049744,
4.061124801635742,
0.04192100092768669
],
[
0.3302980065345764,
4.068626880645752,
4.130422115325928
],
[
4.032843112945557,
0.33559098839759827,
0.06364600360393524
],
[
4.0481061935424805,
0.36861398816108704,
4.058203220367432
],
[
4.024392127990723,
4.052681922912598,
0.0767040029168129
],
[
4.004950046539307,
4.031610012054443,
4.117166042327881
],
[
0.29952800273895264,
2.0830399990081787,
2.0596110820770264
],
[
0.3008500039577484,
2.0857279300689697,
6.104985237121582
],
[
0.3455849885940552,
5.764963150024414,
2.0783889293670654
],
[
0.3705039918422699,
5.802166938781738,
6.113861083984375
],
[
4.018771171569824,
2.0990869998931885,
2.0098540782928467
],
[
4.036238193511963,
2.131925106048584,
6.1041259765625
],
[
4.040420055389404,
5.804255962371826,
2.0871880054473877
],
[
4.026230812072754,
5.870536804199219,
6.122544765472412
],
[
2.114582061767578,
0.2882150113582611,
2.017859935760498
],
[
2.1169281005859375,
0.3167409896850586,
6.15430212020874
],
[
2.062520980834961,
3.991705894470215,
2.084489107131958
],
[
2.1590840816497803,
4.000410079956055,
6.141561985015869
],
[
5.779778003692627,
0.3541570007801056,
2.065453052520752
],
[
5.782233238220215,
0.3618920147418976,
6.081792831420898
],
[
5.811377048492432,
4.00051212310791,
2.089232921600342
],
[
5.81448221206665,
4.0587921142578125,
6.09650182723999
],
[
2.0422589778900146,
2.174652099609375,
0.017488999292254448
],
[
2.133970022201538,
2.152132034301758,
4.035332202911377
],
[
2.1186349391937256,
5.808785915374756,
0.06131400167942047
],
[
2.1650850772857666,
5.84929895401001,
4.09555721282959
],
[
5.820042133331299,
2.159593105316162,
0.04966999962925911
],
[
5.837768077850342,
2.1411008834838867,
4.102351188659668
],
[
5.767205238342285,
5.811798095703125,
0.05581999942660332
],
[
5.772334098815918,
5.789055824279785,
4.087137222290039
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2132007603982083342069746117473293221985816520706418538725609353980091280163585474713802904329302304775239957631497652641164319029492316619104904083455248 | 1 | VASP | DFT-PBE | null | [
[
-0.887712836265564,
-1.0306382179260254,
0.03403349965810776
],
[
-1.1406595706939697,
-1.0296140909194946,
0.09771899878978729
],
[
-0.3862580955028534,
-0.6575689911842346,
0.004462169948965311
],
[
-0.20034649968147278,
-0.80308997631073,
-0.08313039690256119
],
[
-0.8023596405982971,
-0.14250457286834717,
-0.19914592802524567
],
[
-0.8237401247024536,
-0.4098052382469177,
0.12576493620872498
],
[
-0.7430312037467957,
-0.8765968680381775,
-0.11069829761981964
],
[
-0.5435234904289246,
-0.761991560459137,
-0.15469062328338623
],
[
-0.19478623569011688,
0.8157005310058594,
0.052121419459581375
],
[
-0.13237692415714264,
1.0156806707382202,
-0.15403303503990173
],
[
-0.844700038433075,
1.0083712339401245,
0.03149021044373512
],
[
-0.7224048376083374,
0.6914756298065186,
-0.03871186822652817
],
[
-0.8368210792541504,
0.9440463781356812,
0.2685982584953308
],
[
-0.779860258102417,
0.5859805941581726,
0.08464481681585312
],
[
-0.8438550233840942,
0.28674882650375366,
-0.04181643947958946
],
[
-0.6773700714111328,
0.023057909682393074,
-0.05472781881690025
],
[
0.6812410354614258,
-0.05362125113606453,
0.15864498913288116
],
[
0.7565098404884338,
-0.009608140215277672,
-0.2993931174278259
],
[
1.0670167207717896,
-0.47041818499565125,
-0.07897205650806427
],
[
0.3146108388900757,
-0.3908647298812866,
-0.21737372875213623
],
[
0.9040495157241821,
-0.82684326171875,
0.038398221135139465
],
[
0.8535736799240112,
-0.8015297651290894,
0.1412869095802307
],
[
0.36932075023651123,
-0.5240997076034546,
-0.010054079815745354
],
[
0.28232187032699585,
-0.6770460605621338,
0.18038910627365112
],
[
1.2362273931503296,
0.3635796010494232,
0.21553288400173187
],
[
0.6452913880348206,
0.5283895134925842,
0.28663170337677
],
[
0.6007660627365112,
0.3756946623325348,
0.021460920572280884
],
[
0.3907746374607086,
0.17831619083881378,
0.009154530242085457
],
[
0.28195449709892273,
0.3837004601955414,
-0.13297854363918304
],
[
0.3150152862071991,
0.6013749837875366,
-0.17991629242897034
],
[
0.9636425971984863,
0.7258719801902771,
0.004695959854871035
],
[
0.8973816633224487,
0.9378605484962463,
0.0005953499930910766
]
]
| null | [
[
81.66153717041016,
0.310137003660202,
0.04856099933385849
],
[
0.310137003660202,
82.59928894042969,
0.028237000107765198
],
[
0.04856099933385849,
0.028237000107765198,
36.51917266845703
]
]
| true | null | null | -112.066795 | null | 0.951873 | 1.539727 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:06:31 | 12524447786356081442128978873567280155467461979701250708528693008374313358257995073994029131613331810910558384064397410748140551068810213762697214668180338 | PO_1252444778635608144212897 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T960_0_mp-134_elastic_18"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 4309079790002301374665540041421945578348994417234374824691752650312648327499224184517023237273562396504071522700147744550430596065045052466384818020642122 | CO_4309079790002301374665540 | 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
]
]
| [
[
0.23025499284267426,
0.4127250015735626,
0.2957339882850647
],
[
0.242575004696846,
0.5314080119132996,
3.362626075744629
],
[
0.21448299288749695,
3.1594550609588623,
6.074452877044678
],
[
0.2052910029888153,
3.1832079887390137,
3.2149031162261963
],
[
3.2199199199676514,
0.3583320081233978,
0.2558319866657257
],
[
3.2260000705718994,
0.4364289939403534,
3.3503620624542236
],
[
3.205451011657715,
3.21504807472229,
6.063196182250977
],
[
3.1908199787139893,
3.230273962020874,
3.233035087585449
],
[
1.7376530170440674,
1.7095969915390015,
1.7376370429992676
],
[
1.7305669784545898,
1.767043948173523,
4.76174783706665
],
[
1.6603269577026367,
4.470081806182861,
1.5944019556045532
],
[
1.6531970500946045,
4.554697036743164,
4.672551155090332
],
[
4.672780990600586,
1.7045689821243286,
1.7133300304412842
],
[
4.6377058029174805,
1.7629029750823975,
4.732954978942871
],
[
4.687159061431885,
4.429684162139893,
1.6276090145111084
],
[
4.716251850128174,
4.560206890106201,
4.611086845397949
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2465233689564122954062426629351399310664456203109472849200842770425274788530083057616256377160607722552816967695740716005116907707259168617268253976512278 | 1 | VASP | DFT-PBE | null | [
[
0.26779818534851074,
-0.08098775893449783,
0.8138858675956726
],
[
0.2717515528202057,
-0.26526936888694763,
-0.022455710917711258
],
[
0.43238091468811035,
-0.7197474837303162,
0.1483936756849289
],
[
0.9183533191680908,
-0.6565595269203186,
-0.4166201055049896
],
[
-0.38033220171928406,
0.01983500085771084,
1.2223281860351562
],
[
-0.5535377264022827,
0.08717454969882965,
0.012107389979064465
],
[
-0.19822078943252563,
-0.25512945652008057,
0.2658717632293701
],
[
-0.396036833524704,
-0.32002004981040955,
-0.5535435676574707
],
[
0.33797410130500793,
0.4313763976097107,
0.2530534267425537
],
[
0.3342722952365875,
0.4546591639518738,
-0.4065684378147125
],
[
0.3446861207485199,
-0.2275107055902481,
0.12828193604946136
],
[
0.19287700951099396,
-0.05848677083849907,
-1.154270052909851
],
[
-0.8460656404495239,
0.5728118419647217,
0.6102501153945923
],
[
-0.34497785568237305,
0.6872103214263916,
-0.08005799353122711
],
[
-0.17384515702724457,
0.23105470836162567,
-0.02983798086643219
],
[
-0.20702502131462097,
0.09957755357027054,
-0.7908170819282532
]
]
| null | [
[
64.91282653808594,
-0.4234119951725006,
-0.2537829875946045
],
[
-0.4234119951725006,
69.4248275756836,
14.620492935180664
],
[
-0.2537829875946045,
14.620492935180664,
53.462711334228516
]
]
| true | null | null | -46.879467 | null | 0.768067 | 1.280286 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "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 | 8606200188218844082408835893291088907163451893138231414838448821282986603614866235488161329371512228006498673281075191971797524332347780692157565308897552 | PO_8606200188218844082408835 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T240_2_mp-998860_elastic_10"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 886293139602455762760938402256569660956323431382826010205789782558736154130735492316219846794113897407358648845365112258869973161574114521778951538829733 | CO_8862931396024557627609384 | 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
]
]
| [
[
7.667723178863525,
0.4392400085926056,
7.6156110763549805
],
[
2.319890022277832,
2.271121025085449,
8.025884628295898
],
[
0.1024940013885498,
2.14507794380188,
2.1523211002349854
],
[
2.7538259029388428,
0.34457600116729736,
2.1334190368652344
],
[
4.1527581214904785,
0.21687400341033936,
8.061129570007324
],
[
5.847477912902832,
2.3009119033813477,
7.779067039489746
],
[
4.377072811126709,
2.0406980514526367,
2.0536270141601562
],
[
5.981780052185059,
0.04586699977517128,
1.8088749647140503
],
[
0.017291000112891197,
3.9368479251861572,
0.04786299914121628
],
[
2.162179946899414,
6.078458786010742,
0.05010899901390076
],
[
7.885456085205078,
5.451311111450195,
1.9689340591430664
],
[
2.2002289295196533,
3.7498838901519775,
2.1528520584106445
],
[
4.132047176361084,
4.113293170928955,
0.10612399876117706
],
[
5.964601039886475,
5.848269939422607,
7.660192966461182
],
[
4.145164966583252,
6.090939044952393,
2.146888017654419
],
[
6.041926860809326,
3.8474628925323486,
2.0620639324188232
],
[
8.074374198913574,
0.18688499927520752,
4.6790008544921875
],
[
2.147336006164551,
2.0367178916931152,
4.346395969390869
],
[
0.0038330000825226307,
2.358306884765625,
5.982114791870117
],
[
2.1503729820251465,
0.12991900742053986,
6.405587196350098
],
[
4.035990238189697,
0.2149450033903122,
4.143119812011719
],
[
6.042430877685547,
2.2962260246276855,
4.380701065063477
],
[
3.998641014099121,
2.003200054168701,
6.063389778137207
],
[
5.830503940582275,
8.060354232788086,
5.951353073120117
],
[
0.050411999225616455,
4.143278121948242,
3.9616570472717285
],
[
2.026076078414917,
5.788776874542236,
4.260060787200928
],
[
0.035378001630306244,
6.135136127471924,
6.203066825866699
],
[
1.7898199558258057,
4.264267921447754,
6.151048183441162
],
[
4.071084976196289,
4.093660831451416,
3.950089931488037
],
[
5.984127044677734,
5.957636833190918,
4.201033115386963
],
[
4.045751094818115,
6.1792449951171875,
6.056788921356201
],
[
6.290995121002197,
4.161441802978516,
5.990800857543945
],
[
0.4130139946937561,
7.840264797210693,
2.0288240909576416
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12944218687587800844843941087030044234588882893880164065799713402403099535592513855913045614258184720007169338978003161537709485213040131541717237050307225 | 1 | VASP | DFT-PBE | null | [
[
1.0732873678207397,
-0.774263858795166,
1.0791600942611694
],
[
-1.1759204864501953,
-0.43870845437049866,
0.513695478439331
],
[
-0.3308989405632019,
0.5855177044868469,
-0.016022540628910065
],
[
-1.6391053199768066,
-0.998317301273346,
-0.7570663094520569
],
[
0.16889317333698273,
-0.9268243312835693,
-0.12161099165678024
],
[
1.0235998630523682,
-0.5728254914283752,
0.7665926218032837
],
[
0.23131920397281647,
0.9818955063819885,
0.11051514744758606
],
[
0.26880812644958496,
-0.5527901649475098,
0.5433752536773682
],
[
0.14930720627307892,
-0.3482867181301117,
-0.35705873370170593
],
[
-0.39765408635139465,
0.29036009311676025,
0.8548909425735474
],
[
0.6105138659477234,
1.7417104244232178,
-0.5449120998382568
],
[
-0.2280484437942505,
0.7846109867095947,
-0.241851806640625
],
[
-0.7756085991859436,
0.681748628616333,
-0.19145257771015167
],
[
0.5213594436645508,
1.6935466527938843,
2.455803871154785
],
[
-0.08506592363119125,
-0.038857340812683105,
-0.37478524446487427
],
[
0.02342882938683033,
0.39400240778923035,
-0.13757070899009705
],
[
0.34515058994293213,
-0.3856141269207001,
-1.2090575695037842
],
[
-0.8825327157974243,
0.3377605676651001,
-0.7712242007255554
],
[
0.761880099773407,
-0.14638301730155945,
0.3792998492717743
],
[
-0.864015519618988,
-0.556137204170227,
-0.481827974319458
],
[
0.7144280076026917,
-0.9858100414276123,
0.4126582145690918
],
[
0.0009529599919915199,
-1.2327888011932373,
-1.4851720333099365
],
[
0.27050694823265076,
1.1279443502426147,
-0.09693195670843124
],
[
0.0364980511367321,
0.11737369000911713,
0.0014652799582108855
],
[
-0.12842780351638794,
-0.822182297706604,
1.152152180671692
],
[
0.17596891522407532,
1.982017159461975,
-1.4056265354156494
],
[
0.07251820713281631,
0.47371208667755127,
0.026296960189938545
],
[
1.2017074823379517,
-1.1693793535232544,
0.5866663455963135
],
[
0.052149899303913116,
-0.3123253881931305,
0.8978628516197205
],
[
0.5501064658164978,
0.9105333685874939,
-1.008872628211975
],
[
-1.0389035940170288,
-0.48529407382011414,
-0.2756991386413574
],
[
-0.7285712361335754,
-0.19810764491558075,
-0.22795994579792023
],
[
0.02231658063828945,
-1.1578741073608398,
-0.07570496946573257
]
]
| null | [
[
35.95533752441406,
5.846615791320801,
3.724487066268921
],
[
5.846615791320801,
37.01401901245117,
-0.2045699954032898
],
[
3.724487066268921,
-0.2045699954032898,
30.105606079101562
]
]
| true | null | null | -115.714798 | null | 1.207549 | 3.028348 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:12:29 | 4192966715980943745956416774226600349775618773730381723054797281729777237992565443980942909950487402183756703664021064198434484905311786759875153933927544 | PO_4192966715980943745956416 | {"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_9"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 10626574875986262010503016700360235018365174674261497643962065505898801673794248540877311894318455907527505850201708207852745498391696862468173971883912491 | CO_1062657487598626201050301 | 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
]
]
| [
[
4.157075881958008,
6.001414775848389,
1.025575041770935
],
[
0.6061270236968994,
0.20580700039863586,
3.6821839809417725
],
[
0.5850440263748169,
3.3692550659179688,
0.475053995847702
],
[
4.188957214355469,
2.8488030433654785,
4.167662143707275
],
[
2.960832118988037,
0.6108199954032898,
5.278747081756592
],
[
2.8757660388946533,
6.095002174377441,
2.9719479084014893
],
[
2.898900032043457,
2.8399341106414795,
6.140481948852539
],
[
2.8292500972747803,
3.7955329418182373,
2.0212950706481934
],
[
1.969552993774414,
1.2785840034484863,
1.3419820070266724
],
[
1.9549050331115723,
2.2071950435638428,
3.6407039165496826
],
[
1.9433759450912476,
5.386285781860352,
0.4001869857311249
],
[
2.0470130443573,
4.449184894561768,
4.551641941070557
],
[
4.202549934387207,
1.7068710327148438,
1.9842339754104614
],
[
0.5877540111541748,
1.2511060237884521,
5.8477067947387695
],
[
0.547631025314331,
4.496140003204346,
2.7136380672454834
],
[
4.291263103485107,
4.986074924468994,
5.284955978393555
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1760114564639462088599537695547606361587979343998484413295874880504005410460852821451347331530336420536889689959764412612398327824709683345909337566374659 | 1 | VASP | DFT-PBE | null | [
[
0.8018389940261841,
-0.2383643239736557,
-0.4806840419769287
],
[
0.5304374694824219,
0.7693642973899841,
0.12261158227920532
],
[
0.898378312587738,
1.1946806907653809,
0.5424460172653198
],
[
0.32783547043800354,
-0.715540885925293,
0.3179633915424347
],
[
-1.4067751169204712,
-1.1782400608062744,
-0.608771562576294
],
[
-0.5542064905166626,
0.005886069964617491,
0.26413747668266296
],
[
-0.6883910298347473,
0.3508751094341278,
0.6763715147972107
],
[
0.23614801466464996,
-0.5059512853622437,
-0.369605153799057
],
[
-0.29405632615089417,
-0.6403302550315857,
-0.050936970859766006
],
[
-0.5001765489578247,
-0.8972848653793335,
-0.20577311515808105
],
[
-0.6415579319000244,
0.04603569954633713,
-0.3282351791858673
],
[
-0.25360238552093506,
0.30292725563049316,
0.05848563835024834
],
[
-0.11574075371026993,
1.4378619194030762,
0.6551107168197632
],
[
1.3051609992980957,
-0.3092235028743744,
0.2676617205142975
],
[
0.5657559037208557,
-0.3575463593006134,
-0.8297291398048401
],
[
-0.21099278330802917,
0.7348823547363281,
-0.03107737936079502
]
]
| null | [
[
76.47564697265625,
2.733167886734009,
1.5094900131225586
],
[
2.733167886734009,
72.40133666992188,
0.9583410024642944
],
[
1.5094900131225586,
0.9583410024642944,
71.38016510009766
]
]
| true | null | null | -45.522629 | null | 1.015562 | 1.933357 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:22:05 | 1455131180366416608073927600774773858617831731433828830845459077560009376673320742390029115245157474396568718215602514266741311549334440494096412996638285 | PO_1455131180366416608073927 | {"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 | 3388535005536058594291385298521413357488870542809711513360347921502779291174976929313487683112995196384066790633767235393709328454078254813941561107028621 | CO_3388535005536058594291385 | 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
]
]
| [
[
0.2460169941186905,
1.9814649820327759,
3.1715168952941895
],
[
0.05690300092101097,
1.9753450155258179,
15.513800621032715
],
[
0.2478870004415512,
5.833761215209961,
3.168149948120117
],
[
0.119718998670578,
5.794496059417725,
15.475571632385254
],
[
3.891834020614624,
1.9740129709243774,
3.1191658973693848
],
[
3.9399969577789307,
1.9744579792022705,
15.474624633789062
],
[
3.9091250896453857,
5.882812976837158,
3.095025062561035
],
[
3.9381179809570312,
5.857073783874512,
15.436727523803711
],
[
1.9812029600143433,
0.24975299835205078,
3.1624629497528076
],
[
1.975587010383606,
0.056446999311447144,
15.513830184936523
],
[
1.9746400117874146,
3.8891611099243164,
3.1161348819732666
],
[
1.9746910333633423,
3.939910888671875,
15.474383354187012
],
[
5.832207202911377,
0.25006601214408875,
3.1718249320983887
],
[
5.794380187988281,
0.11969199776649475,
15.475645065307617
],
[
5.882491111755371,
3.9074530601501465,
3.097456932067871
],
[
5.857028961181641,
3.938520908355713,
15.436548233032227
],
[
2.0307629108428955,
2.0320560932159424,
2.995544910430908
],
[
1.9705499410629272,
1.9706079959869385,
13.653430938720703
],
[
2.034977912902832,
5.660553932189941,
2.8486270904541016
],
[
1.971647024154663,
5.890007019042969,
13.621493339538574
],
[
5.662140846252441,
2.0336010456085205,
2.799022912979126
],
[
5.8907060623168945,
1.9720220565795898,
13.621363639831543
],
[
5.680171012878418,
5.680263996124268,
2.541857957839966
],
[
5.892506122589111,
5.892439842224121,
13.598840713500977
],
[
0.019543999806046486,
0.02000500075519085,
4.976141929626465
],
[
0.021470999345183372,
0.02164199948310852,
17.35302734375
],
[
0.024219000712037086,
3.9434969425201416,
4.950488090515137
],
[
0.02311200089752674,
3.94193696975708,
17.331491470336914
],
[
3.9432930946350098,
0.023972999304533005,
4.950324058532715
],
[
3.941800117492676,
0.022943999618291855,
17.331485748291016
],
[
3.9445509910583496,
3.944905996322632,
4.91251277923584
],
[
3.943582057952881,
3.9433770179748535,
17.299102783203125
],
[
1.9762159585952759,
0.05487800016999245,
9.244384765625
],
[
1.9809000492095947,
0.24952800571918488,
21.59635353088379
],
[
1.9753379821777344,
3.9400060176849365,
9.28195858001709
],
[
1.9749300479888916,
3.8891661167144775,
21.642629623413086
],
[
5.793925762176514,
0.11835400015115738,
9.282035827636719
],
[
5.83354377746582,
0.24977099895477295,
21.58749771118164
],
[
5.857385158538818,
3.9383509159088135,
9.319517135620117
],
[
5.881834983825684,
3.907968044281006,
21.66211700439453
],
[
0.05478899925947189,
1.97564697265625,
9.244860649108887
],
[
0.24642300605773926,
1.9806809425354004,
21.588382720947266
],
[
0.1186169981956482,
5.794014930725098,
9.282068252563477
],
[
0.24796199798583984,
5.832769870758057,
21.590848922729492
],
[
3.9395809173583984,
1.9747270345687866,
9.281142234802246
],
[
3.8919529914855957,
1.9750779867172241,
21.640365600585938
],
[
3.9379749298095703,
5.857135772705078,
9.319198608398438
],
[
3.9093539714813232,
5.882635116577148,
21.6644229888916
],
[
0.021006999537348747,
0.020672999322414398,
7.4076972007751465
],
[
0.020072000101208687,
0.01895200088620186,
19.778608322143555
],
[
0.02210099995136261,
3.942305088043213,
7.428207874298096
],
[
0.023837000131607056,
3.944005012512207,
19.80443000793457
],
[
3.9410030841827393,
0.02229500003159046,
7.428391933441162
],
[
3.942837953567505,
0.02374500036239624,
19.80481719970703
],
[
3.9431450366973877,
3.9436450004577637,
7.460803031921387
],
[
3.9445528984069824,
3.944399118423462,
19.842525482177734
],
[
1.9709299802780151,
1.9714030027389526,
11.109869956970215
],
[
2.030930995941162,
2.0318429470062256,
21.76563835144043
],
[
1.9718949794769287,
5.891193866729736,
11.141328811645508
],
[
2.035392999649048,
5.660494804382324,
21.910274505615234
],
[
5.891891956329346,
1.9717570543289185,
11.14199447631836
],
[
5.662397861480713,
2.0338211059570312,
21.958581924438477
],
[
5.8930888175964355,
5.892911911010742,
11.16249942779541
],
[
5.6804118156433105,
5.680673122406006,
22.219873428344727
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3765601080020933240385570049420559550478551924048969916187520748117943299297443626363810682581102324583464806581652379790335643166736255213246590177194951 | 1 | VASP | DFT-PBE | null | [
[
0.3575827181339264,
0.1952916979789734,
3.833035945892334
],
[
2.9334828853607178,
0.37608420848846436,
1.7987055778503418
],
[
-0.5115262866020203,
-1.5097371339797974,
3.851285934448242
],
[
3.7556464672088623,
-3.779115676879883,
-0.030409429222345352
],
[
-2.6756837368011475,
-0.31341826915740967,
2.7796432971954346
],
[
-0.30484816431999207,
0.32575681805610657,
-0.017194630578160286
],
[
-1.1971122026443481,
-0.331636905670166,
2.2828993797302246
],
[
-0.3531581461429596,
-2.9449574947357178,
-1.8454310894012451
],
[
0.17456085979938507,
0.5174053311347961,
3.362624168395996
],
[
0.3712925910949707,
2.940743923187256,
1.7958989143371582
],
[
-0.33870500326156616,
-2.90488862991333,
2.4109325408935547
],
[
0.3236200213432312,
-0.30643177032470703,
-0.016596419736742973
],
[
-1.5816258192062378,
-0.3153371214866638,
4.155287265777588
],
[
-3.777879476547241,
3.7566909790039062,
-0.025654809549450874
],
[
-0.394643634557724,
-1.3600618839263916,
2.5151567459106445
],
[
-2.939645290374756,
-0.36004456877708435,
-1.8407021760940552
],
[
3.759481906890869,
3.756051778793335,
-4.136036396026611
],
[
-0.04958399012684822,
-0.04998293146491051,
-0.07592114806175232
],
[
3.9390904903411865,
-1.9949604272842407,
-8.34759521484375
],
[
0.04965928941965103,
-1.0527790784835815,
-1.2821192741394043
],
[
-1.9718432426452637,
3.8363723754882812,
-9.879935264587402
],
[
-1.0546467304229736,
0.0504113994538784,
-1.2796406745910645
],
[
-2.071223497390747,
-2.0767130851745605,
-15.582538604736328
],
[
-0.9321645498275757,
-0.9307860732078552,
-1.8272076845169067
],
[
1.0840034484863281,
1.0286918878555298,
3.949507236480713
],
[
0.917429506778717,
0.916575014591217,
1.779823660850525
],
[
1.2706629037857056,
0.12940044701099396,
2.498274564743042
],
[
1.0361350774765015,
-0.06217354163527489,
1.247690200805664
],
[
0.08029509335756302,
1.2379319667816162,
2.4805479049682617
],
[
-0.062025558203458786,
1.035483717918396,
1.2487503290176392
],
[
0.12287533283233643,
0.14799167215824127,
0.5491729378700256
],
[
0.04019453004002571,
0.04212665930390358,
0.05347815155982971
],
[
0.3500795066356659,
2.940241813659668,
-1.7633752822875977
],
[
0.1727106273174286,
0.5300545692443848,
-3.390991449356079
],
[
0.3139444589614868,
-0.30512118339538574,
0.04376022890210152
],
[
-0.34151336550712585,
-2.9218392372131348,
-2.4358010292053223
],
[
-3.7931549549102783,
3.777391195297241,
0.06714850664138794
],
[
-1.5688185691833496,
-0.32477059960365295,
-4.18992280960083
],
[
-2.969660758972168,
-0.35900723934173584,
1.888113021850586
],
[
-0.3764496147632599,
-1.344257116317749,
-2.555086851119995
],
[
2.937626838684082,
0.3604133129119873,
-1.7716926336288452
],
[
0.36444979906082153,
0.20256224274635315,
-3.841540575027466
],
[
3.77860426902771,
-3.7907168865203857,
0.0762498676776886
],
[
-0.5310325026512146,
-1.5052229166030884,
-3.8907790184020996
],
[
-0.29882940649986267,
0.320460706949234,
0.04692050814628601
],
[
-2.6860692501068115,
-0.3117853105068207,
-2.786983013153076
],
[
-0.35009652376174927,
-2.9715957641601562,
1.892104983329773
],
[
-1.1591352224349976,
-0.3112322986125946,
-2.3268277645111084
],
[
0.9289646148681641,
0.9291175603866577,
-1.8627920150756836
],
[
1.065811276435852,
1.0103650093078613,
-3.844918966293335
],
[
1.0539969205856323,
-0.06432709842920303,
-1.3181575536727905
],
[
1.2446649074554443,
0.12625795602798462,
-2.420844554901123
],
[
-0.06168626993894577,
1.051776647567749,
-1.320273518562317
],
[
0.0852060317993164,
1.2187209129333496,
-2.404041290283203
],
[
0.042511679232120514,
0.04223864898085594,
-0.10356122255325317
],
[
0.12540410459041595,
0.151262104511261,
-0.5129262208938599
],
[
-0.05059069022536278,
-0.05188053101301193,
0.04000229015946388
],
[
3.7640185356140137,
3.7536346912384033,
4.197251319885254
],
[
0.04631277173757553,
-1.0446677207946777,
1.241425633430481
],
[
3.9255642890930176,
-1.9904965162277222,
8.35261344909668
],
[
-1.04892897605896,
0.04761945828795433,
1.2377575635910034
],
[
-1.9747836589813232,
3.821702003479004,
9.830493927001953
],
[
-0.9242685437202454,
-0.9234662055969238,
1.7925719022750854
],
[
-2.064646005630493,
-2.063508987426758,
15.628390312194824
]
]
| null | [
[
467.92864990234375,
-5.425382137298584,
0.011566000059247017
],
[
-5.425382137298584,
469.2131652832031,
0.023070000112056732
],
[
0.011566000059247017,
0.023070000112056732,
134.39918518066406
]
]
| true | null | null | -88.914574 | null | 3.717641 | 15.898661 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:38:29 | 10936710691075448032081305207043281918246494728094648619753661512812179607843976401380981787146244192754311191541104715820267185980352243137593746860981056 | PO_1093671069107544803208130 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter0_T240_8_mp-1239196_elastic_13"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 5233562847422894472251341773578038864448068556064872553496572868823591610572758278448200730745620887773487352936261383614628734983905566466282968870994454 | CO_5233562847422894472251341 | 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
]
]
| [
[
5.367889881134033,
0.04590599983930588,
4.7175822257995605
],
[
5.399778842926025,
0.020148999989032745,
13.886260032653809
],
[
4.074007034301758,
-2.0716099739074707,
4.716628074645996
],
[
6.691867828369141,
2.381493091583252,
13.861398696899414
],
[
4.091207027435303,
2.1685969829559326,
4.715635776519775
],
[
6.678393840789795,
-2.3403539657592773,
13.910487174987793
],
[
2.78603196144104,
0.04099100083112717,
4.705648899078369
],
[
7.9916090965271,
0.03247600048780441,
13.899811744689941
],
[
6.801983833312988,
-0.7977269887924194,
7.050628185272217
],
[
6.647861957550049,
-0.7945839762687683,
15.856494903564453
],
[
5.471432209014893,
-2.921147108078003,
6.999121189117432
],
[
7.933651924133301,
1.6807819604873657,
15.782302856445312
],
[
5.509231090545654,
1.3382819890975952,
7.025002956390381
],
[
5.52918815612793,
1.3512920141220093,
15.757485389709473
],
[
4.218387126922607,
-0.7862740159034729,
7.028524875640869
],
[
9.361762046813965,
-0.6926800012588501,
15.701435089111328
],
[
5.377641201019287,
0.004408000037074089,
0.670756995677948
],
[
5.357108116149902,
0.021591000258922577,
9.339858055114746
],
[
4.062198162078857,
-2.089050054550171,
0.5773990154266357
],
[
4.062787055969238,
-2.081149101257324,
9.313562393188477
],
[
1.671280026435852,
-2.3593521118164062,
0.5859389901161194
],
[
4.086741924285889,
2.174592971801758,
9.383490562438965
],
[
2.9198760986328125,
0.09923999756574631,
0.5038430094718933
],
[
5.392189025878906,
-4.421924114227295,
9.301065444946289
],
[
1.5723570585250854,
0.8709830045700073,
2.4701480865478516
],
[
6.822511196136475,
0.8766440153121948,
11.63797378540039
],
[
2.953165054321289,
3.1792240142822266,
2.4759459495544434
],
[
5.502001762390137,
-1.2598530054092407,
11.629342079162598
],
[
2.8895909786224365,
-1.4823689460754395,
2.466681957244873
],
[
5.49115514755249,
3.018275022506714,
11.656927108764648
],
[
4.200109004974365,
0.8356980085372925,
2.529531955718994
],
[
4.2592668533325195,
0.8876969814300537,
11.70203971862793
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 7613297961404832922864739893415910845671994546748602415505172385032757777727146964226153352395220610999286730392420526884705326229354092195665300806857415 | 1 | VASP | DFT-PBE | null | [
[
1.214194655418396,
-0.12201455980539322,
0.4239345192909241
],
[
1.201717734336853,
-0.17703288793563843,
-3.6920526027679443
],
[
0.28615158796310425,
-1.5818196535110474,
0.2545362114906311
],
[
-0.19680483639240265,
-1.2384799718856812,
-3.1730782985687256
],
[
0.005976169835776091,
1.563219428062439,
0.5042895078659058
],
[
0.6447432637214661,
1.3893557786941528,
-2.3904542922973633
],
[
-0.881732165813446,
0.07956040650606155,
0.43158698081970215
],
[
-1.0261149406433105,
0.03642468899488449,
-2.280510902404785
],
[
0.6481727957725525,
-0.07598254084587097,
-0.11166688054800034
],
[
1.139308214187622,
-0.0205194391310215,
-3.057864189147949
],
[
0.1270284503698349,
-1.2378575801849365,
0.1266857385635376
],
[
0.3473972976207733,
-1.43144690990448,
-2.01430606842041
],
[
-0.21174989640712738,
1.584458827972412,
0.03150875121355057
],
[
-0.8992683291435242,
1.8333666324615479,
-1.7272322177886963
],
[
-1.0662636756896973,
0.3181331753730774,
-0.10551141947507858
],
[
-1.6530892848968506,
0.42839816212654114,
-0.8437553644180298
],
[
1.700980305671692,
0.04544467851519585,
0.5637702941894531
],
[
1.1700797080993652,
0.2617010772228241,
0.024227259680628777
],
[
1.6650375127792358,
-0.9837487936019897,
2.0199356079101562
],
[
0.1326090395450592,
-1.4804099798202515,
0.14137308299541473
],
[
-0.907055139541626,
1.3097692728042603,
1.8610268831253052
],
[
0.07796770334243774,
1.4709291458129883,
-0.19325891137123108
],
[
-1.0970686674118042,
0.05460285022854805,
3.2440624237060547
],
[
-0.8633061051368713,
-0.2705802321434021,
0.17169591784477234
],
[
0.9717232584953308,
-0.09080635011196136,
2.3618667125701904
],
[
0.6612697839736938,
-0.009863300248980522,
-0.38783082365989685
],
[
-0.26937082409858704,
-2.0386056900024414,
3.151883363723755
],
[
0.03491391986608505,
-1.5776798725128174,
-0.18418064713478088
],
[
-0.3568790555000305,
1.4394354820251465,
3.1508407592773438
],
[
-0.08035177737474442,
1.3375343084335327,
-0.4701545238494873
],
[
-1.2060014009475708,
-0.3849881887435913,
2.8051960468292236
],
[
-1.3142307996749878,
-0.43050476908683777,
-0.636620819568634
]
]
| null | [
[
114.57672119140625,
1.4268100261688232,
1.7999149560928345
],
[
1.4268100261688232,
122.8446044921875,
-0.6640030145645142
],
[
1.7999149560928345,
-0.6640030145645142,
132.73760986328125
]
]
| true | null | null | -97.21582 | null | 2.090389 | 3.886736 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:11:40 | 5529773328800108640895780543007077354472106690331393250094597567877920443344062279607002368077865132097859682583968343240679040301049441585319662925149183 | PO_5529773328800108640895780 | {"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 | 1216156471759945954235128451759391005022085603980339003634031862947276326297153671808492778784853814629322421786529492135934163139538897982582992565222028 | CO_1216156471759945954235128 | 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
]
]
| [
[
0.03346800059080124,
0.08116800338029861,
0.01928599923849106
],
[
0.017549000680446625,
0.03183100000023842,
3.3076560497283936
],
[
0.0747390016913414,
3.283458948135376,
0.04071899875998497
],
[
0.007495999801903963,
3.2333641052246094,
3.257107973098755
],
[
3.2726919651031494,
0.06876000016927719,
0.029131999239325523
],
[
3.2271690368652344,
0.09864100068807602,
3.2607150077819824
],
[
3.242856979370117,
3.221306085586548,
0.012223999947309494
],
[
3.2712419033050537,
3.275614023208618,
3.2293009757995605
],
[
1.6754850149154663,
1.695639967918396,
1.69999098777771
],
[
1.625143051147461,
1.6690280437469482,
4.841163158416748
],
[
1.680461049079895,
4.91530179977417,
1.7096309661865234
],
[
1.6861779689788818,
4.901103973388672,
4.836091995239258
],
[
4.888778209686279,
1.6457890272140503,
1.6513099670410156
],
[
4.930068016052246,
1.6241209506988525,
4.9209442138671875
],
[
4.884206771850586,
4.869017124176025,
1.7009040117263794
],
[
4.851432800292969,
4.875625133514404,
4.929966926574707
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1826173803300840675972557376791681353816268414871126120369606349214096383348188764338400598139989268740873942815488098971873466526528877087470555865338076 | 1 | VASP | DFT-PBE | null | [
[
2.0680370330810547,
1.5351402759552002,
-4.177562713623047
],
[
3.7099528312683105,
3.802309513092041,
-0.07534358650445938
],
[
1.0925661325454712,
-0.4628409445285797,
-1.5221689939498901
],
[
2.0419254302978516,
-0.10792040079832077,
0.4906612038612366
],
[
-0.6037595272064209,
0.9362045526504517,
-1.4669368267059326
],
[
0.4358676075935364,
1.9797859191894531,
0.31473398208618164
],
[
-0.4690549373626709,
-0.3246540427207947,
-0.2662474513053894
],
[
-0.6027909517288208,
-0.6361904144287109,
0.4504418671131134
],
[
0.4034566879272461,
0.4740748703479767,
-0.3896065056324005
],
[
0.9831100106239319,
0.7647855281829834,
0.4181622862815857
],
[
-0.005206650123000145,
-1.9934076070785522,
-0.6913789510726929
],
[
0.3442996144294739,
-1.5847742557525635,
1.9235700368881226
],
[
-1.9430102109909058,
0.4459632337093353,
-0.1953694224357605
],
[
-1.6753556728363037,
0.8268193602561951,
1.8387138843536377
],
[
-3.625734329223633,
-3.3555333614349365,
-1.2514002323150635
],
[
-2.1543567180633545,
-2.299753427505493,
4.5997209548950195
]
]
| null | [
[
22.902772903442383,
3.431262969970703,
-2.9666390419006348
],
[
3.431262969970703,
22.5667781829834,
-2.3715109825134277
],
[
-2.9666390419006348,
-2.3715109825134277,
30.34649085998535
]
]
| true | null | null | -50.450203 | null | 2.608263 | 5.575621 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:06:12 | 10247029066224132895080814282001325762953528417383718678083258120013314551629281882170107989864989105564027303347310311328490105076730633518894986872837218 | PO_1024702906622413289508081 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T960_2_mp-998860_elastic_14"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 5341688249291817460516104283938169870466981367934101713282031327641536334837509731350792639140818575085513746177290404944833378894116255898889853322425687 | CO_5341688249291817460516104 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al31 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 31 | [
[
8.077859878540039,
0,
0
],
[
0,
8.077859878540039,
0
],
[
0,
0,
8.077859878540039
]
]
| [
[
0.18396900594234467,
0.025155000388622284,
4.2092390060424805
],
[
0.09540200233459473,
3.890368938446045,
0.029022999107837677
],
[
8.069003105163574,
4.031820774078369,
4.213434219360352
],
[
3.9998669624328613,
0.06453300267457962,
0.11114399880170822
],
[
4.142324924468994,
0.22854599356651306,
3.957258939743042
],
[
3.9845829010009766,
4.191833972930908,
0.01797799952328205
],
[
4.197474956512451,
4.01565408706665,
4.1011199951171875
],
[
0.1267859935760498,
2.1599109172821045,
2.151458978652954
],
[
0.24003399908542633,
1.952873945236206,
6.253888130187988
],
[
0.004302999936044216,
6.144499778747559,
2.2088630199432373
],
[
0.0949459969997406,
6.202113151550293,
6.1559600830078125
],
[
4.057506084442139,
2.1480839252471924,
2.092880964279175
],
[
4.126951217651367,
2.1015520095825195,
6.137740135192871
],
[
4.090191841125488,
6.140958786010742,
1.989537000656128
],
[
4.213444232940674,
6.157042026519775,
6.294696807861328
],
[
1.9153939485549927,
0.025250999256968498,
2.1875948905944824
],
[
2.175462007522583,
0.11208699643611908,
6.089409828186035
],
[
2.099803924560547,
4.130218029022217,
2.0561139583587646
],
[
2.084757089614868,
4.186868190765381,
6.140292167663574
],
[
6.276546001434326,
0.11326400190591812,
1.840859055519104
],
[
6.246881008148193,
0.11097399890422821,
6.235477924346924
],
[
6.1857781410217285,
4.2324538230896,
2.145904064178467
],
[
6.2741169929504395,
4.147943019866943,
6.143383026123047
],
[
2.2649760246276855,
2.126862049102783,
0.07149399816989899
],
[
2.012795925140381,
2.1755969524383545,
4.098803997039795
],
[
2.0221469402313232,
6.195007801055908,
0.02793700061738491
],
[
2.2609829902648926,
6.185980796813965,
4.183866024017334
],
[
5.979738235473633,
2.198133945465088,
0.15323999524116516
],
[
6.285199165344238,
2.029473066329956,
4.124678134918213
],
[
6.306893825531006,
5.982591152191162,
0.06322000175714493
],
[
6.138680934906006,
6.348971843719482,
4.202469825744629
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5514891040387282302643834562820187266964032699469295314962483364963942475919276024967913347062017294029542263082680367160353040880012201829625506476362896 | 1 | VASP | DFT-PBE | null | [
[
-0.34973275661468506,
0.20168371498584747,
-0.1360543966293335
],
[
0.1665484607219696,
0.49449604749679565,
0.330260306596756
],
[
0.5583415627479553,
0.6306986808776855,
-0.23708997666835785
],
[
0.4321793019771576,
0.05354978144168854,
0.05043448135256767
],
[
0.05098984017968178,
-0.3161616921424866,
0.3548341393470764
],
[
0.6081575155258179,
-0.11857447028160095,
0.22541698813438416
],
[
-0.08119811862707138,
0.46247598528862,
0.23508083820343018
],
[
-0.22847415506839752,
-0.30150243639945984,
-0.4180743396282196
],
[
-0.4765089452266693,
0.15233364701271057,
0.007383409887552261
],
[
0.48059871792793274,
-0.15404720604419708,
-0.17084403336048126
],
[
0.27663251757621765,
-0.15965881943702698,
0.02248469926416874
],
[
0.2433641105890274,
0.05530676990747452,
0.1072419285774231
],
[
0.25834721326828003,
0.16853919625282288,
-0.33472222089767456
],
[
0.1855495274066925,
0.025040730834007263,
0.4648842513561249
],
[
-0.0377168208360672,
0.048032570630311966,
-0.7223972678184509
],
[
0.4579816460609436,
0.2392759621143341,
-0.6294065117835999
],
[
0.18567033112049103,
-0.15431156754493713,
0.17703266441822052
],
[
-0.10253413766622543,
0.32201215624809265,
0.2989267408847809
],
[
0.12073741108179092,
-0.15535719692707062,
-0.3492644727230072
],
[
-0.10142926126718521,
-0.09573669731616974,
0.3581106960773468
],
[
-0.2920442521572113,
0.14714865386486053,
0.3232291340827942
],
[
-0.4021221995353699,
-0.43500661849975586,
0.10436630994081497
],
[
-0.7130398154258728,
-0.3719133734703064,
-0.1377960443496704
],
[
-0.6982446312904358,
-0.28592240810394287,
0.0713132992386818
],
[
0.5120871067047119,
-0.012948799878358841,
0.19929297268390656
],
[
-0.3408728837966919,
0.02960727922618389,
0.3535333275794983
],
[
-0.02129979059100151,
-0.4777531027793884,
-0.15785741806030273
],
[
0.376808226108551,
-0.03427024185657501,
-0.3204200267791748
],
[
-0.4595550000667572,
-0.006797759793698788,
0.0665368065237999
],
[
-0.2420901358127594,
0.5406196117401123,
0.17481334507465363
],
[
-0.3671799898147583,
-0.49086347222328186,
-0.31126314401626587
]
]
| null | [
[
0.9830330014228821,
0.22323599457740784,
-0.010142000392079353
],
[
0.22323599457740784,
2.2907979488372803,
-0.15525099635124207
],
[
-0.010142000392079353,
-0.15525099635124207,
1.4343160390853882
]
]
| true | null | null | -114.436096 | null | 0.538236 | 0.875064 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:49:01 | 12433317280298941069758413457781345358507644638454743687030264245429287249455678083724549791098235849752345903482545672285593033574461499760068703742479495 | PO_1243331728029894106975841 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T240_0_mp-134_vacancies_4"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 2761004222042712896038608826096652453363376838437517913472037312475967823364157114043978281435930414301201514366568473450542487724561479284290817686008803 | CO_2761004222042712896038608 | 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
]
]
| [
[
0.06295300275087357,
1.9730709791183472,
3.1128270626068115
],
[
0.01458400022238493,
1.972830057144165,
15.49051570892334
],
[
0.08568699657917023,
5.880533218383789,
3.103144884109497
],
[
0.03465000167489052,
5.87925386428833,
15.481954574584961
],
[
3.940524101257324,
1.9721009731292725,
3.0923750400543213
],
[
3.9423320293426514,
1.9743540287017822,
15.481301307678223
],
[
3.9394381046295166,
5.90192985534668,
3.084167957305908
],
[
3.940330982208252,
5.8988938331604,
15.47300910949707
],
[
1.9717739820480347,
0.060166001319885254,
3.1134450435638428
],
[
1.9727360010147095,
0.010727999731898308,
15.490826606750488
],
[
1.9724620580673218,
3.940279006958008,
3.0931589603424072
],
[
1.9745359420776367,
3.941873073577881,
15.481880187988281
],
[
5.879854202270508,
0.08532500267028809,
3.101591110229492
],
[
5.878989219665527,
0.034203000366687775,
15.481364250183105
],
[
5.902410984039307,
3.9392170906066895,
3.084041118621826
],
[
5.898766994476318,
3.9434900283813477,
15.473584175109863
],
[
1.9725650548934937,
1.973433017730713,
2.706181049346924
],
[
1.9728080034255981,
1.9714299440383911,
13.663969039916992
],
[
1.9688869714736938,
5.8532280921936035,
2.6742489337921143
],
[
1.9743520021438599,
5.905674934387207,
13.65703296661377
],
[
5.855979919433594,
1.9733730554580688,
2.7008941173553467
],
[
5.906336784362793,
1.9739140272140503,
13.656059265136719
],
[
5.8552470207214355,
5.852749824523926,
2.7266130447387695
],
[
5.906149864196777,
5.908120155334473,
13.648778915405273
],
[
0.0042130001820623875,
0.007428999990224838,
4.921203136444092
],
[
0.006244999822229147,
0.006467000115662813,
17.323673248291016
],
[
0.0070580001920461655,
3.941802978515625,
4.915945053100586
],
[
0.006163999903947115,
3.942682981491089,
17.316198348999023
],
[
3.941602945327759,
0.006837999913841486,
4.916155815124512
],
[
3.9415829181671143,
0.00595800019800663,
17.317062377929688
],
[
3.941744089126587,
3.9413700103759766,
4.907559871673584
],
[
3.942842960357666,
3.9429891109466553,
17.306760787963867
],
[
1.971801996231079,
0.012562000192701817,
9.275895118713379
],
[
1.9715989828109741,
0.060812998563051224,
21.64366340637207
],
[
1.9720419645309448,
3.9438838958740234,
9.284293174743652
],
[
1.9733179807662964,
3.939379930496216,
21.66541290283203
],
[
5.883005142211914,
0.03353799879550934,
9.283452033996582
],
[
5.879903793334961,
0.08623699843883514,
21.65656852722168
],
[
5.904900074005127,
3.9414780139923096,
9.290283203125
],
[
5.9002299308776855,
3.9386539459228516,
21.67339324951172
],
[
0.010006999596953392,
1.9715440273284912,
9.275055885314941
],
[
0.06303299963474274,
1.9712070226669312,
21.64324951171875
],
[
0.031936999410390854,
5.881843090057373,
9.284246444702148
],
[
0.08693599700927734,
5.878987789154053,
21.65594482421875
],
[
3.943613052368164,
1.9720790386199951,
9.283185005187988
],
[
3.940229892730713,
1.9735980033874512,
21.667081832885742
],
[
3.9414350986480713,
5.903611183166504,
9.290328979492188
],
[
3.938791036605835,
5.9030890464782715,
21.67391586303711
],
[
0.002985999919474125,
0.004695999901741743,
7.430448055267334
],
[
0.006209999788552523,
0.00532899983227253,
19.827667236328125
],
[
0.0029490001033991575,
3.9421639442443848,
7.432733058929443
],
[
0.006266999989748001,
3.942657947540283,
19.8346004486084
],
[
3.942470073699951,
0.002601000014692545,
7.4322829246521
],
[
3.94041109085083,
0.006258000154048204,
19.83470344543457
],
[
3.9428720474243164,
3.944080114364624,
7.439369201660156
],
[
3.942260980606079,
3.9413321018218994,
19.844018936157227
],
[
1.9715919494628906,
1.971771001815796,
11.10757827758789
],
[
1.9720430374145508,
1.9729549884796143,
22.041772842407227
],
[
1.9709630012512207,
5.909801959991455,
11.113313674926758
],
[
1.9713900089263916,
5.855513095855713,
22.084247589111328
],
[
5.9107208251953125,
1.969660997390747,
11.114294052124023
],
[
5.8561201095581055,
1.9737039804458618,
22.058673858642578
],
[
5.909426212310791,
5.9091339111328125,
11.119499206542969
],
[
5.855815887451172,
5.853219032287598,
22.02225685119629
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9356312398000961096259023993353145343597521911135576709469562466345699009302737046530114372720517629437322338880846688132859108706875563348489002056193657 | 1 | VASP | DFT-PBE | null | [
[
29.14441680908203,
0.6460086107254028,
12.097851753234863
],
[
3.6327569484710693,
0.16673704981803894,
2.5651371479034424
],
[
31.752315521240234,
-6.841845512390137,
8.422667503356934
],
[
8.873933792114258,
-8.839982986450195,
0.020201530307531357
],
[
-1.9906291961669922,
0.32304343581199646,
2.806908369064331
],
[
-0.10130447894334793,
0.09621492773294449,
0.013080240227282047
],
[
-2.24774169921875,
-2.799360513687134,
0.15710876882076263
],
[
-0.12247118353843689,
-3.614900588989258,
-2.5086798667907715
],
[
0.7459869980812073,
28.429006576538086,
12.53348159790039
],
[
0.1545911431312561,
3.685337781906128,
2.5874197483062744
],
[
0.35025855898857117,
-1.8365349769592285,
2.921001434326172
],
[
0.09613636881113052,
-0.10282532870769501,
0.010658149607479572
],
[
-6.91135835647583,
31.58746337890625,
8.183209419250488
],
[
-8.845602989196777,
8.889692306518555,
0.03891231119632721
],
[
-2.801492691040039,
-2.049320697784424,
0.11672110110521317
],
[
-3.6165707111358643,
-0.1802070140838623,
-2.524066925048828
],
[
1.7217997312545776,
1.5819545984268188,
-6.911352157592773
],
[
-0.07644525915384293,
-0.07779300957918167,
-0.1904883235692978
],
[
2.4761955738067627,
-27.16343879699707,
-17.04878807067871
],
[
-0.017193129286170006,
-1.5584895610809326,
-2.5183987617492676
],
[
-27.869314193725586,
2.3795969486236572,
-16.2388858795166
],
[
-1.5446498394012451,
-0.011564619839191437,
-2.471430778503418
],
[
-27.370223999023438,
-27.264446258544922,
-21.553831100463867
],
[
-1.4611834287643433,
-1.4730075597763062,
-4.048262596130371
],
[
1.1875183582305908,
1.2130765914916992,
4.838568210601807
],
[
1.3975281715393066,
1.4039703607559204,
3.717360019683838
],
[
1.5303573608398438,
0.1357010155916214,
3.1688027381896973
],
[
1.4990423917770386,
-0.011613049544394016,
2.2484421730041504
],
[
0.15399901568889618,
1.5381463766098022,
3.1715612411499023
],
[
-0.0039194198325276375,
1.4937788248062134,
2.235063076019287
],
[
0.1884976327419281,
0.18336576223373413,
0.5268365144729614
],
[
0.07383614033460617,
0.07252173870801926,
0.08073411881923676
],
[
0.15583038330078125,
3.650059461593628,
-2.601837158203125
],
[
0.6814907193183899,
28.41267204284668,
-12.59945011138916
],
[
0.10718350112438202,
-0.10439074039459229,
-0.04619082063436508
],
[
0.34395548701286316,
-1.6755977869033813,
-2.8857507705688477
],
[
-9.012852668762207,
9.02480411529541,
-0.08148887008428574
],
[
-6.818412780761719,
31.72541046142578,
-8.109353065490723
],
[
-3.605605125427246,
-0.14226485788822174,
2.447624444961548
],
[
-2.754401922225952,
-2.0699241161346436,
-0.16204340755939484
],
[
3.6813056468963623,
0.17477895319461823,
-2.603029727935791
],
[
28.97223663330078,
0.6234405636787415,
-12.157716751098633
],
[
9.063132286071777,
-8.97896671295166,
-0.1146370992064476
],
[
31.945878982543945,
-6.798440933227539,
-8.282806396484375
],
[
-0.10035780817270279,
0.1104721799492836,
-0.04122646152973175
],
[
-1.920648455619812,
0.32516416907310486,
-2.7879416942596436
],
[
-0.13370494544506073,
-3.5762436389923096,
2.437105178833008
],
[
-2.1858417987823486,
-2.761713743209839,
-0.19364206492900848
],
[
1.3669712543487549,
1.3503371477127075,
-3.6205508708953857
],
[
1.1350429058074951,
1.1560972929000854,
-4.631038188934326
],
[
1.450341820716858,
-0.003203700063750148,
-2.115513324737549
],
[
1.489635705947876,
0.13794465363025665,
-3.0818424224853516
],
[
-0.003239440033212304,
1.4456287622451782,
-2.105031967163086
],
[
0.1566169112920761,
1.505856990814209,
-3.1010000705718994
],
[
0.07502201199531555,
0.07154568284749985,
0.059871941804885864
],
[
0.18355700373649597,
0.18610204756259918,
-0.5293878316879272
],
[
-0.07648490369319916,
-0.07429999113082886,
0.16383138298988342
],
[
1.7361222505569458,
1.612715244293213,
6.803779125213623
],
[
-0.010879619978368282,
-1.544119119644165,
2.484121561050415
],
[
2.438537836074829,
-27.320140838623047,
17.104143142700195
],
[
-1.5466411113739014,
-0.006274980027228594,
2.4715263843536377
],
[
-27.778045654296875,
2.423354148864746,
16.321990966796875
],
[
-1.4696118831634521,
-1.4602679014205933,
4.035226821899414
],
[
-27.565013885498047,
-27.4206485748291,
21.074790954589844
]
]
| null | [
[
515.7623901367188,
-22.1195068359375,
0.37684598565101624
],
[
-22.1195068359375,
513.9866943359375,
0.4249059855937958
],
[
0.37684598565101624,
0.4249059855937958,
169.17381286621094
]
]
| true | null | null | -38.175957 | null | 10.485887 | 44.238522 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:07:35 | 6108914125501474420943565531713446244299691147336484553365658748075758153684255179595179625884278859648749121967076034409798920877624398702392898132401716 | PO_6108914125501474420943565 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter0_T960_8_mp-1239196_elastic_1"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 5588087626280100350064626156122406059719881760547917361388990643343017173049924816289129538583420151670275531556227838824308515683640190969206583125313483 | CO_5588087626280100350064626 | 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
]
]
| [
[
0.08163099735975266,
0.10662200301885605,
8.344340324401855
],
[
0.0619410015642643,
0.12822100520133972,
3.2207388877868652
],
[
0.10537700355052948,
3.1823549270629883,
8.338149070739746
],
[
5.840493202209473,
3.2728700637817383,
3.2953600883483887
],
[
3.27518892288208,
0.08477599918842316,
8.372564315795898
],
[
3.2711679935455322,
0.06337200105190277,
3.311414957046509
],
[
3.249051094055176,
3.2779290676116943,
8.342207908630371
],
[
3.275995969772339,
3.3061680793762207,
3.2874579429626465
],
[
1.6600439548492432,
1.7157100439071655,
1.7848080396652222
],
[
1.6771620512008667,
1.7389999628067017,
4.857388973236084
],
[
1.6079579591751099,
4.750486850738525,
1.692026972770691
],
[
1.709436058998108,
4.903852939605713,
4.8624701499938965
],
[
4.848979949951172,
1.6473840475082397,
1.6378040313720703
],
[
4.895297050476074,
1.6788530349731445,
4.986368179321289
],
[
4.837106227874756,
4.803085803985596,
1.6283320188522339
],
[
4.833444118499756,
4.82908296585083,
4.977910995483398
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2144199413911734927008582475827445970688940436094298909186760842333261250223939114969744537910636823323622954161178147780468600637206710999017023124809800 | 1 | VASP | DFT-PBE | null | [
[
1.7464916706085205,
1.1617337465286255,
-3.2129223346710205
],
[
2.174752950668335,
1.9524829387664795,
1.304236888885498
],
[
0.9196226596832275,
-0.20883169770240784,
-1.4696952104568481
],
[
1.984378695487976,
-0.3944051265716553,
0.26182982325553894
],
[
-0.9622776508331299,
0.9698615670204163,
-1.1056864261627197
],
[
-0.03780137002468109,
1.9471631050109863,
-0.535050094127655
],
[
-0.4840729534626007,
-0.657745897769928,
-0.33623433113098145
],
[
-0.5900387167930603,
-0.8357341289520264,
0.24149082601070404
],
[
0.7004907727241516,
0.21791724860668182,
-0.6359930634498596
],
[
0.5642527341842651,
0.4119090437889099,
0.4104316830635071
],
[
0.8740902543067932,
-0.9694729447364807,
-0.5520440340042114
],
[
-0.26764631271362305,
-1.2128469944000244,
1.7738360166549683
],
[
-2.009005308151245,
0.7042790055274963,
-0.3472777009010315
],
[
-1.1443002223968506,
0.1973210722208023,
1.5674407482147217
],
[
-2.5942025184631348,
-2.4387102127075195,
-0.6287320256233215
],
[
-0.8747079968452454,
-0.8448656797409058,
3.2643728256225586
]
]
| null | [
[
18.518117904663086,
1.407541036605835,
-2.309904098510742
],
[
1.407541036605835,
17.47007179260254,
-2.801820993423462
],
[
-2.309904098510742,
-2.801820993423462,
22.06328010559082
]
]
| true | null | null | -52.435287 | null | 2.06913 | 3.837021 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:15:50 | 9448954809052530400598296351035536699723545679325883458601372616218446789150557387179579617545793645647981342016681851427256292188966878467059052112617276 | PO_9448954809052530400598296 | {"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 | 2147759733471976184229866597953359066740126022601309551338481928921430557897751336813025240213049258776158231570731230047407777382927835409862289934091919 | CO_2147759733471976184229866 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al32 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 32 | [
[
7.350852966308594,
0,
0
],
[
0,
10.50121784210205,
0
],
[
0,
0,
8.077859878540039
]
]
| [
[
0.25308099389076233,
0.08233600109815598,
0.045138999819755554
],
[
0.3871380090713501,
10.056289672851562,
4.076146125793457
],
[
0.43891000747680664,
4.114828109741211,
0.06020699813961983
],
[
0.4771980047225952,
4.089263916015625,
4.140668869018555
],
[
3.911824941635132,
0.18881100416183472,
8.063461303710938
],
[
4.150775909423828,
10.411734580993652,
4.007246971130371
],
[
4.006587982177734,
4.038550853729248,
0.022424999624490738
],
[
4.073812961578369,
4.130650997161865,
4.206173896789551
],
[
0.39069101214408875,
2.0140929222106934,
2.0950560569763184
],
[
0.3968749940395355,
2.154249906539917,
6.220280170440674
],
[
0.23168399930000305,
6.298267841339111,
2.0752780437469482
],
[
0.3081200122833252,
6.270782947540283,
6.142395973205566
],
[
3.8598198890686035,
1.8973679542541504,
1.9419889450073242
],
[
3.911345958709717,
2.1808319091796875,
6.034895896911621
],
[
4.018928050994873,
6.114165782928467,
2.048151969909668
],
[
4.122529029846191,
6.257806777954102,
6.209578037261963
],
[
1.8572429418563843,
0.012795999646186829,
1.9886139631271362
],
[
2.0868759155273438,
0.15630200505256653,
6.0723419189453125
],
[
2.1223180294036865,
4.083364009857178,
2.0314080715179443
],
[
2.0551021099090576,
4.074587821960449,
6.189548015594482
],
[
5.712492942810059,
0.033243998885154724,
2.063206911087036
],
[
5.909060955047607,
10.3496675491333,
6.046926021575928
],
[
5.920466899871826,
4.04642915725708,
2.058095932006836
],
[
5.8036580085754395,
4.101119041442871,
6.134653091430664
],
[
1.9609910249710083,
2.0177390575408936,
8.059845924377441
],
[
2.147670030593872,
2.0720880031585693,
3.985243082046509
],
[
2.134432077407837,
6.171453952789307,
0.18646599352359772
],
[
2.3446459770202637,
6.145020961761475,
4.165660858154297
],
[
5.577899932861328,
2.131527900695801,
0.06027799844741821
],
[
5.887555122375488,
1.9943859577178955,
4.153952121734619
],
[
5.839303016662598,
6.23118782043457,
0.05133099853992462
],
[
5.875645160675049,
6.147771835327148,
4.085618019104004
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 61233066998036679044478087882300341991515753390657387055405298202158572207000510168758240505588241274222854483610869206311273816024377546652755910504957 | 1 | VASP | DFT-PBE | null | [
[
-0.9871167540550232,
-0.6059471964836121,
-0.40082216262817383
],
[
-0.24338391423225403,
0.09944701939821243,
0.08596821129322052
],
[
-1.4981929063796997,
0.357511043548584,
0.307208776473999
],
[
-0.900567889213562,
0.28856346011161804,
-0.27946150302886963
],
[
-0.17760686576366425,
-1.2777776718139648,
-0.39137986302375793
],
[
-1.0069233179092407,
-0.15745043754577637,
0.5947732329368591
],
[
-0.7580355405807495,
0.9796034693717957,
0.37651294469833374
],
[
-0.30085140466690063,
-0.33774468302726746,
-0.8201338052749634
],
[
-1.4531980752944946,
0.6754928827285767,
-0.08126453310251236
],
[
-1.822547435760498,
-0.43416348099708557,
-1.1829240322113037
],
[
0.3817775845527649,
0.04073968157172203,
0.2610176205635071
],
[
0.24016502499580383,
0.12535400688648224,
-0.09125611186027527
],
[
-0.2214597910642624,
0.8380177617073059,
0.9389205574989319
],
[
0.21443089842796326,
-0.7224692702293396,
0.023869730532169342
],
[
0.21789668500423431,
0.15374420583248138,
0.14424405992031097
],
[
-0.528630793094635,
0.18412601947784424,
-0.1385461390018463
],
[
1.3764395713806152,
-1.0760865211486816,
0.26420360803604126
],
[
0.3650013208389282,
-0.8063925504684448,
-0.29013457894325256
],
[
0.5376506447792053,
0.20551766455173492,
0.38088685274124146
],
[
1.1741985082626343,
0.9858900308609009,
-0.31716388463974
],
[
0.9111372232437134,
-0.4043939709663391,
-0.6458556056022644
],
[
-0.15535183250904083,
0.12265831977128983,
0.28773579001426697
],
[
-0.30288270115852356,
-0.02467704936861992,
0.1915532946586609
],
[
0.854969322681427,
0.13291528820991516,
0.13090680539608002
],
[
1.6074345111846924,
0.2584923803806305,
0.8781737685203552
],
[
0.3584654629230499,
-0.5279307961463928,
0.5100582838058472
],
[
0.12059984356164932,
0.39283666014671326,
-0.5312540531158447
],
[
-0.4660377502441406,
0.4986356794834137,
-0.07746449112892151
],
[
2.0554697513580322,
-0.43296894431114197,
-0.24880842864513397
],
[
0.23345401883125305,
0.18484388291835785,
-0.2214646339416504
],
[
0.16366133093833923,
-0.02959812991321087,
0.2525029182434082
],
[
0.0101012596860528,
0.313215047121048,
0.08937942236661911
]
]
| null | [
[
27.56878089904785,
-1.742576003074646,
1.1717079877853394
],
[
-1.742576003074646,
9.19480037689209,
-0.04410199820995331
],
[
1.1717079877853394,
-0.04410199820995331,
17.52417755126953
]
]
| true | null | null | -110.348228 | null | 0.973939 | 2.215736 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:30:35 | 8731670441282704162519350798319188144595208916385567299095485617631761655749658306902681702948865525449950284346653666482910077379369213259560604466208958 | PO_8731670441282704162519350 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T960_0_mp-134_elastic_15"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 7103947290235962700811019458125505689614165922089855200088778976476454613854672484903364736539851240960229536381245606910523830433109738887394133484910523 | CO_7103947290235962700811019 | 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
]
]
| [
[
0.23676800727844238,
0.22539499402046204,
10.483697891235352
],
[
0.24751199781894684,
0.25742799043655396,
4.120016098022461
],
[
0.15192000567913055,
4.047896862030029,
10.466883659362793
],
[
0.1864369958639145,
4.076091766357422,
4.074124813079834
],
[
4.060295104980469,
0.17784300446510315,
10.470841407775879
],
[
4.0443878173828125,
0.219308003783226,
4.111867904663086
],
[
4.098935127258301,
4.073701858520508,
0.06114000082015991
],
[
4.050259113311768,
4.044466018676758,
4.0934600830078125
],
[
0.19662900269031525,
2.1033830642700195,
2.020737886428833
],
[
0.14528599381446838,
2.0898659229278564,
6.177183151245117
],
[
0.2858999967575073,
5.867405891418457,
2.042156934738159
],
[
0.2804349958896637,
5.867570877075195,
6.154603004455566
],
[
4.029922962188721,
2.087217092514038,
2.051100969314575
],
[
4.063443183898926,
2.0400938987731934,
6.1500091552734375
],
[
4.050094127655029,
5.9547319412231445,
2.0808539390563965
],
[
4.0810089111328125,
5.9753217697143555,
6.199041843414307
],
[
2.105851888656616,
0.2137179970741272,
2.0499799251556396
],
[
2.0820019245147705,
0.18104299902915955,
6.1347198486328125
],
[
2.0686280727386475,
4.050775051116943,
2.088520050048828
],
[
2.1233599185943604,
4.03820276260376,
6.149978160858154
],
[
5.908146858215332,
0.25949299335479736,
2.0510048866271973
],
[
5.91434907913208,
0.2321069985628128,
6.190725803375244
],
[
5.925593852996826,
4.0771307945251465,
2.0770769119262695
],
[
5.9829888343811035,
4.080152988433838,
6.161820888519287
],
[
2.0894649028778076,
2.098181962966919,
0.039687998592853546
],
[
2.054934024810791,
2.0931289196014404,
4.112028121948242
],
[
2.0998470783233643,
5.96671199798584,
10.463577270507812
],
[
2.0812389850616455,
5.931676864624023,
4.100527763366699
],
[
5.960508823394775,
2.077193021774292,
10.468086242675781
],
[
5.938492774963379,
2.1098239421844482,
4.072513103485107
],
[
5.866549968719482,
5.86591911315918,
0.009120999835431576
],
[
5.8567399978637695,
5.895036220550537,
4.064414978027344
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9591537918040913788050854789646103614013135305795880231393207157717879512409570650178326486410330700145648435529713809026928710873633598167611274963293344 | 1 | VASP | DFT-PBE | null | [
[
0.8426005244255066,
0.8006144165992737,
-0.8161216974258423
],
[
0.7283533215522766,
0.7140668630599976,
0.02403510920703411
],
[
1.5385749340057373,
-0.36326321959495544,
-0.6872914433479309
],
[
1.5473297834396362,
-0.6820654273033142,
0.40151268243789673
],
[
-0.38776060938835144,
1.4223679304122925,
-0.6773606538772583
],
[
-0.5717204213142395,
1.429910659790039,
0.16639114916324615
],
[
-0.8647221326828003,
-0.7073412537574768,
-0.4854733943939209
],
[
-0.5757891535758972,
-0.5106478333473206,
0.36440643668174744
],
[
1.451258897781372,
0.5265864729881287,
-0.028655419126152992
],
[
1.5060192346572876,
0.5035396218299866,
0.7119024395942688
],
[
0.6038382053375244,
-0.46125659346580505,
-0.22193849086761475
],
[
0.7540801763534546,
-0.639017641544342,
0.735609769821167
],
[
-0.29958125948905945,
0.4991403818130493,
-0.19022737443447113
],
[
-0.3708151578903198,
0.6640608906745911,
0.3890174329280853
],
[
-0.6531885266304016,
-1.3875974416732788,
-0.30843624472618103
],
[
-0.6477195620536804,
-1.4079391956329346,
0.6579241752624512
],
[
0.302192360162735,
1.3711706399917603,
-0.1281714290380478
],
[
0.427136093378067,
1.4027594327926636,
0.8791138529777527
],
[
0.7385662794113159,
-0.5394631624221802,
-0.4386453926563263
],
[
0.392482727766037,
-0.46923840045928955,
0.34905996918678284
],
[
-0.9045101404190063,
0.734794557094574,
-0.2281261831521988
],
[
-0.664238452911377,
0.6647240519523621,
0.7033088207244873
],
[
-1.3721580505371094,
-0.7837076783180237,
-0.3366486728191376
],
[
-1.6560461521148682,
-0.5400969982147217,
0.7307270169258118
],
[
0.40280210971832275,
0.4332386255264282,
-0.5088590979576111
],
[
0.5749468207359314,
0.5372526049613953,
0.17149664461612701
],
[
0.3581797778606415,
-1.4807969331741333,
-0.646553635597229
],
[
0.7189341187477112,
-1.3699498176574707,
0.13338588178157806
],
[
-1.4337745904922485,
0.346163272857666,
-0.7466819882392883
],
[
-1.4225867986679077,
0.40004655718803406,
0.29455962777137756
],
[
-0.5119635462760925,
-0.40628960728645325,
-0.7672382593154907
],
[
-0.5507214069366455,
-0.7017452120780945,
0.5039471983909607
]
]
| null | [
[
67.69483947753906,
0.6307569742202759,
-0.18295599520206451
],
[
0.6307569742202759,
67.9749984741211,
0.13894599676132202
],
[
-0.18295599520206451,
0.13894599676132202,
25.50759506225586
]
]
| true | null | null | -106.591469 | null | 1.308009 | 1.888956 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:12:30 | 10203514218901130785187565274158295763705543496396992664597632853651062907813321788207660576981309699885576061383300678940734145285066578183998996150984388 | PO_1020351421890113078518756 | {"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 | 11165103544568425493970250131050106543995345697443755972369972457982659681437842950984528616607452326852052944241221694942755242753041764104407517731940136 | CO_1116510354456842549397025 | 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
]
]
| [
[
0.2326440066099167,
0.12411300092935562,
4.665273189544678
],
[
0.30834299325942993,
-0.04715299978852272,
13.99184799194336
],
[
1.4010549783706665,
2.653106927871704,
4.735752105712891
],
[
1.476330041885376,
2.5609090328216553,
14.052068710327148
],
[
1.5316259860992432,
-2.429068088531494,
4.6968231201171875
],
[
1.5700680017471313,
-2.3520379066467285,
13.933989524841309
],
[
2.8733770847320557,
0.11783699691295624,
4.690762996673584
],
[
2.73689603805542,
-0.010060000233352184,
14.078411102294922
],
[
1.5518829822540283,
-0.7841839790344238,
6.9816460609436035
],
[
1.477982997894287,
-1.0102519989013672,
16.31964683532715
],
[
2.8592538833618164,
1.6416800022125244,
7.040614128112793
],
[
2.980304002761841,
1.7192859649658203,
16.333105087280273
],
[
2.92932391166687,
-3.3162479400634766,
6.9577460289001465
],
[
2.9650020599365234,
-3.266239881515503,
16.331092834472656
],
[
4.301927089691162,
-0.8464530110359192,
7.027002811431885
],
[
4.085821151733398,
-0.614549994468689,
16.382471084594727
],
[
0.1569090038537979,
0.019664999097585678,
18.39657211303711
],
[
0.15278999507427216,
-0.10059799998998642,
9.478132247924805
],
[
1.3248059749603271,
2.455251932144165,
0.05690800026059151
],
[
1.5988759994506836,
2.353790044784546,
9.43126392364502
],
[
1.3260990381240845,
-2.4755449295043945,
0.06905599683523178
],
[
1.4595060348510742,
-2.3313159942626953,
9.331745147705078
],
[
2.76595401763916,
-0.08357000350952148,
0.07900500297546387
],
[
2.7315618991851807,
0.1343040019273758,
9.253039360046387
],
[
1.4046239852905273,
0.999364972114563,
2.2987520694732666
],
[
1.6233060359954834,
0.9297530055046082,
11.544987678527832
],
[
2.9576339721679688,
3.3682260513305664,
2.4151248931884766
],
[
2.912777900695801,
3.3663809299468994,
11.646607398986816
],
[
2.924570083618164,
-1.5398590564727783,
2.390950918197632
],
[
2.866549015045166,
-1.5370279550552368,
11.716150283813477
],
[
4.1812567710876465,
0.8806740045547485,
2.4417169094085693
],
[
4.236745834350586,
0.939333975315094,
11.639789581298828
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8327262346461989979220798422383508318027650698345397323066721590364223284292416373732205122785638400975606716321854110567817642008723543439061914637787558 | 1 | VASP | DFT-PBE | null | [
[
0.5162703394889832,
-0.35360029339790344,
0.1426669955253601
],
[
-1.4536288976669312,
0.7374454736709595,
-0.1290588229894638
],
[
1.4232326745986938,
-0.3439822196960449,
-0.17759473621845245
],
[
0.9193806052207947,
-0.3429310619831085,
-0.15093980729579926
],
[
-0.8207929134368896,
0.2923074960708618,
0.11556374281644821
],
[
-0.6321809887886047,
-1.1325806379318237,
0.12146259099245071
],
[
-0.642881453037262,
0.12526246905326843,
0.04998926818370819
],
[
1.4934650659561157,
0.9056660532951355,
-0.22664320468902588
],
[
1.0378493070602417,
-0.27078381180763245,
-0.01499352976679802
],
[
0.5955073237419128,
1.116674780845642,
-0.010802200064063072
],
[
0.5712184309959412,
0.0962827205657959,
-0.2965928614139557
],
[
-1.2121946811676025,
-0.5950338244438171,
-0.25932660698890686
],
[
-0.7145838737487793,
0.26962441205978394,
0.6873404383659363
],
[
-0.03170758858323097,
-0.06953693181276321,
-0.4871002733707428
],
[
-1.3781856298446655,
0.13791048526763916,
0.240622416138649
],
[
-0.2514711618423462,
-1.0086148977279663,
-1.0259411334991455
],
[
0.26785919070243835,
0.14341969788074493,
1.6273624897003174
],
[
-0.3187756836414337,
0.7016100287437439,
-0.7645893692970276
],
[
0.6380442380905151,
0.11326535046100616,
-0.08708787709474564
],
[
-1.644639015197754,
1.1459171772003174,
-0.6757124066352844
],
[
0.35508859157562256,
-0.1202947124838829,
0.37911567091941833
],
[
1.537482500076294,
-0.5583539605140686,
-0.3002539575099945
],
[
-0.2629578113555908,
0.47444331645965576,
0.18134993314743042
],
[
0.9838011860847473,
-1.0682140588760376,
0.025331469252705574
],
[
1.6155498027801514,
-0.4834388792514801,
0.1677619367837906
],
[
-0.06376341730356216,
-0.25021812319755554,
1.244023084640503
],
[
-0.6158894896507263,
0.13062024116516113,
-0.19043950736522675
],
[
-0.5071665644645691,
-0.04248245060443878,
0.5280174016952515
],
[
-0.29781803488731384,
0.2583681643009186,
-0.050085581839084625
],
[
0.5055912733078003,
0.1106969490647316,
-0.4199376404285431
],
[
-1.2354505062103271,
0.0405900813639164,
-0.6644111275672913
],
[
-0.3762769103050232,
-0.1600831001996994,
0.4209210276603699
]
]
| null | [
[
59.05876541137695,
-0.27592700719833374,
0.92911297082901
],
[
-0.27592700719833374,
27.342998504638672,
0.14195799827575684
],
[
0.92911297082901,
0.14195799827575684,
29.535722732543945
]
]
| true | null | null | -114.781975 | null | 1.101149 | 2.115313 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:23:30 | 13014942800689369103629684751861927544292807315941254025218512714633614080745626506384587079859447398048045306501932553067815574174173622225596943704072250 | PO_1301494280068936910362968 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T960_1_mp-1183144_elastic_0",
"Al_iter_all_Al_iter0_T960_1_mp-1183144_elastic_13"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 9508105443846096546014679285381025831380235113834706080037171079699808504406347787446934783491148457012272462806109969626979736082073840966483170616708234 | CO_9508105443846096546014679 | 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
]
]
| [
[
2.947854995727539,
-4.782416820526123,
13.895573616027832
],
[
1.6690900325775146,
2.4119269847869873,
4.673631191253662
],
[
4.186883926391602,
-2.2230451107025146,
14.059590339660645
],
[
1.5271979570388794,
-2.3006250858306885,
4.798412799835205
],
[
1.5114610195159912,
-2.48511004447937,
13.98106861114502
],
[
3.1045029163360596,
0.21235400438308716,
4.598379135131836
],
[
2.9702250957489014,
0.1408659964799881,
14.004911422729492
],
[
1.2792799472808838,
-0.9373739957809448,
7.059899806976318
],
[
1.3617889881134033,
-0.8119810223579407,
16.31258201599121
],
[
2.78985595703125,
1.3162070512771606,
7.056306838989258
],
[
2.876873016357422,
1.6428489685058594,
16.394285202026367
],
[
3.0672340393066406,
-3.166599988937378,
6.985226154327393
],
[
3.0187909603118896,
-3.335038900375366,
16.203149795532227
],
[
4.410998821258545,
-0.8354009985923767,
6.933319091796875
],
[
4.494890213012695,
-0.8484010100364685,
16.277782440185547
],
[
2.7652740478515625,
-4.654388904571533,
0.18979500234127045
],
[
2.891911029815674,
4.884751796722412,
9.004647254943848
],
[
1.4577230215072632,
2.377509117126465,
0.22459499537944794
],
[
4.086444854736328,
-2.533612012863159,
9.370835304260254
],
[
1.641448974609375,
-2.6151320934295654,
0.2130579948425293
],
[
4.105071067810059,
2.416332960128784,
9.408428192138672
],
[
2.7909109592437744,
0.17543700337409973,
0.003488000016659498
],
[
2.8961739540100098,
-0.1270260065793991,
9.318178176879883
],
[
1.3559110164642334,
1.0385260581970215,
2.268681049346924
],
[
1.1950700283050537,
1.0773299932479858,
11.539314270019531
],
[
3.009119987487793,
3.487426996231079,
2.2139389514923096
],
[
2.9717519283294678,
3.387911081314087,
11.716796875
],
[
2.9540019035339355,
-1.4899990558624268,
2.359834909439087
],
[
2.9111170768737793,
-1.5255910158157349,
11.756046295166016
],
[
4.293981075286865,
0.918429970741272,
2.4768929481506348
],
[
4.358030796051025,
0.8380590081214905,
11.732845306396484
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8196583219487681630517923973435780005203562615607079187891341138179080076055117813841457316764293936821993087927743693012875724243207001153786816234157087 | 1 | VASP | DFT-PBE | null | [
[
0.467206209897995,
-0.5431288480758667,
0.3449864983558655
],
[
-0.6314336657524109,
0.6067270636558533,
-0.14271394908428192
],
[
0.950003981590271,
-0.6480064392089844,
-0.5183697938919067
],
[
0.4437122046947479,
0.05003197118639946,
-0.4456497132778168
],
[
-0.5848271250724792,
0.6096934676170349,
0.24047501385211945
],
[
-0.23542173206806183,
-0.992946982383728,
0.5378369092941284
],
[
-0.6724417209625244,
0.2267008274793625,
0.16260504722595215
],
[
1.1243669986724854,
-0.39924487471580505,
-0.8258451819419861
],
[
0.9353275299072266,
-0.3057973086833954,
0.20947252213954926
],
[
0.5750938057899475,
0.7788975238800049,
0.014484169892966747
],
[
0.43569862842559814,
0.16366329789161682,
-0.3358100354671478
],
[
-0.9808298945426941,
-0.2506599426269531,
-0.4220166504383087
],
[
-0.557124674320221,
0.4537203311920166,
0.6741159558296204
],
[
-0.6644154191017151,
-0.08902212232351303,
-0.5608065724372864
],
[
-0.9195345640182495,
0.3699938654899597,
0.6705721616744995
],
[
0.579907238483429,
-2.7627315521240234,
-1.0430104732513428
],
[
-0.49164584279060364,
0.4623068869113922,
1.825543999671936
],
[
0.4722674787044525,
1.9613679647445679,
-1.5638917684555054
],
[
0.5558165311813354,
0.328644335269928,
-0.40283864736557007
],
[
-1.3816806077957153,
2.432180881500244,
-0.8288033604621887
],
[
0.1490495204925537,
-0.19334962964057922,
-0.21752135455608368
],
[
0.3179369866847992,
-1.2992794513702393,
0.15309487283229828
],
[
-0.17688438296318054,
0.2124226838350296,
0.32014200091362
],
[
0.5520225763320923,
-0.7707158327102661,
1.7094552516937256
],
[
1.3380547761917114,
-0.9065979719161987,
0.5150742530822754
],
[
-0.12660974264144897,
-0.2576672434806824,
0.7168854475021362
],
[
-0.2670685648918152,
-0.14313900470733643,
-0.17013059556484222
],
[
-0.12006420642137527,
0.16466493904590607,
0.4097599685192108
],
[
-0.3544355034828186,
0.4211978018283844,
-0.33439475297927856
],
[
0.18963515758514404,
0.2306794375181198,
-0.048355910927057266
],
[
-0.9216632843017578,
0.0894172266125679,
-0.6443337798118591
]
]
| null | [
[
8.557144165039062,
-2.8096749782562256,
-1.0733449459075928
],
[
-2.8096749782562256,
10.878928184509277,
-0.8015949726104736
],
[
-1.0733449459075928,
-0.8015949726104736,
10.483575820922852
]
]
| true | null | null | -111.918983 | null | 1.131389 | 3.00946 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:36:28 | 9396505352072163694232123815039276560356430996869282235037979033742063007354424600204388255775224857226714389667536519018583082210402232334587093706574048 | PO_9396505352072163694232123 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T960_1_mp-1183144_vacancies_9"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 1909554155700352525789450854378910192519205787165024153768831930648049507755009253855123101222764069475041917422548929086730181526230121019546933194286755 | CO_1909554155700352525789450 | 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
]
]
| [
[
0.28578001260757446,
0.27820199728012085,
0.3178359866142273
],
[
0.24487200379371643,
0.24295200407505035,
3.2311229705810547
],
[
0.1578720062971115,
3.2220420837402344,
0.22722899913787842
],
[
0.15402500331401825,
3.236241102218628,
3.1762759685516357
],
[
3.2555270195007324,
0.21508699655532837,
0.16063900291919708
],
[
3.2135350704193115,
0.14717400074005127,
3.2001490592956543
],
[
3.2641100883483887,
3.2078120708465576,
0.17221200466156006
],
[
3.265333890914917,
3.195223093032837,
3.202281951904297
],
[
1.7119909524917603,
1.7400089502334595,
1.744441032409668
],
[
1.6775840520858765,
1.738664984703064,
4.734478950500488
],
[
1.6692739725112915,
4.786492824554443,
1.678483009338379
],
[
1.648000955581665,
4.724098205566406,
4.733773231506348
],
[
4.813326835632324,
1.6685789823532104,
1.6631309986114502
],
[
4.793645858764648,
1.6442619562149048,
4.694331169128418
],
[
4.7167510986328125,
4.738061904907227,
1.6877260208129883
],
[
4.728119850158691,
4.682815074920654,
4.640872955322266
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10563804274409007559724205908057694699114104231315823986352201311734336348607517595924311363280700997039516959098795925926892155672383885724517682521424332 | 1 | VASP | DFT-PBE | null | [
[
0.20140838623046875,
-0.0791962519288063,
-0.8866274952888489
],
[
0.8162140846252441,
0.31191685795783997,
-0.48620885610580444
],
[
1.2473359107971191,
0.0651383176445961,
0.6194289922714233
],
[
1.3648462295532227,
-0.3421763777732849,
-0.13119906187057495
],
[
-0.5106897950172424,
0.7723304033279419,
0.8563951253890991
],
[
-0.305022656917572,
1.3590143918991089,
0.06752602010965347
],
[
-0.40268474817276,
-0.1994716376066208,
0.8455921411514282
],
[
-0.5811492800712585,
-0.21751180291175842,
-0.2615205943584442
],
[
0.8201313018798828,
0.48673272132873535,
0.05186919867992401
],
[
0.6044681668281555,
0.33750995993614197,
-0.9746439456939697
],
[
1.0434337854385376,
-1.853635311126709,
0.4559946656227112
],
[
0.5690087080001831,
-1.1569702625274658,
-0.7724822759628296
],
[
-2.1970205307006836,
0.479828417301178,
0.9549055695533752
],
[
-1.3649343252182007,
0.5574353933334351,
-0.711443305015564
],
[
-0.8913564682006836,
-0.6025673747062683,
0.18341852724552155
],
[
-0.41401612758636475,
0.0816543772816658,
0.18901315331459045
]
]
| null | [
[
51.10166931152344,
-1.5040620565414429,
-0.8036640286445618
],
[
-1.5040620565414429,
50.871734619140625,
-0.07088399678468704
],
[
-0.8036640286445618,
-0.07088399678468704,
50.907020568847656
]
]
| true | null | null | -50.685516 | null | 1.279361 | 2.443149 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:57:48 | 2448554873618805473538569855819675967958499046511580199330666322669663093094103267498291555172956611852204519648761912479425355026120683526014815016685366 | PO_2448554873618805473538569 | {"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 | 8920803869060593252995786352694624466768295254611486027956193005873725395233776813737681672049427500983549140669911613905011917440712705762719258206344129 | CO_8920803869060593252995786 | 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
]
]
| [
[
0.27784401178359985,
0.16158699989318848,
0.07780800014734268
],
[
0.27206799387931824,
0.1205269992351532,
4.057590007781982
],
[
0.27501699328422546,
4.119694232940674,
0.06028300151228905
],
[
0.27849799394607544,
4.082612037658691,
4.138608932495117
],
[
4.086752891540527,
7.442968845367432,
0.1463869959115982
],
[
4.043972015380859,
7.4196600914001465,
4.078938961029053
],
[
4.1189470291137695,
4.041894912719727,
0.09238100051879883
],
[
4.0675578117370605,
4.127315998077393,
4.123551845550537
],
[
0.2852250039577484,
2.067815065383911,
2.1302549839019775
],
[
0.26387399435043335,
2.0813190937042236,
6.067220211029053
],
[
0.18740800023078918,
6.118052005767822,
2.083127021789551
],
[
0.14511199295520782,
6.101657867431641,
6.017847061157227
],
[
4.128222942352295,
2.0478389263153076,
2.050895929336548
],
[
4.117178916931152,
2.041171073913574,
6.0428948402404785
],
[
4.1169891357421875,
6.108130931854248,
2.072756052017212
],
[
4.098583221435547,
6.027115821838379,
6.079037189483643
],
[
2.0702450275421143,
7.394453048706055,
2.091960906982422
],
[
2.104330062866211,
7.443336009979248,
6.0660247802734375
],
[
2.065476894378662,
4.075986862182617,
2.030716896057129
],
[
2.0896639823913574,
4.078826904296875,
6.0554890632629395
],
[
5.979890823364258,
7.364494800567627,
2.032259941101074
],
[
5.95762300491333,
7.381533145904541,
6.0109782218933105
],
[
5.8573479652404785,
4.074099063873291,
2.0216739177703857
],
[
5.884875774383545,
4.031320095062256,
6.06036376953125
],
[
2.0623950958251953,
2.04974102973938,
0.1136690005660057
],
[
2.075881004333496,
2.0748839378356934,
4.067617893218994
],
[
2.101486921310425,
6.062039852142334,
0.12444300204515457
],
[
2.107975959777832,
6.047348976135254,
4.054728984832764
],
[
5.8887739181518555,
2.0631179809570312,
0.040258001536130905
],
[
5.870604991912842,
2.0266029834747314,
4.144090175628662
],
[
5.907118797302246,
6.063876152038574,
0.1279270052909851
],
[
5.869268894195557,
6.056396961212158,
4.108273983001709
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1463381063999007057017172927129934957790902419360627278141113313341762827821751881216333244592039443835001878474057271415720873211132813411023926811053834 | 1 | VASP | DFT-PBE | null | [
[
12.9574556350708,
8.249346733093262,
6.885272979736328
],
[
13.777848243713379,
5.6832709312438965,
-0.6610700488090515
],
[
15.309391975402832,
2.120828628540039,
2.7869954109191895
],
[
15.44939136505127,
2.175269603729248,
-0.3042897582054138
],
[
-1.5554190874099731,
7.008420944213867,
5.5353546142578125
],
[
-1.0505008697509766,
3.938053846359253,
-0.009715699590742588
],
[
-2.210740804672241,
-0.16007059812545776,
3.744952440261841
],
[
-0.5835094451904297,
-0.593133807182312,
-0.628217339515686
],
[
14.774944305419922,
2.1401212215423584,
0.8607808947563171
],
[
14.822163581848145,
3.162717342376709,
-3.0884358882904053
],
[
9.159496307373047,
4.404027462005615,
0.23144660890102386
],
[
11.079554557800293,
1.2544649839401245,
-5.763725757598877
],
[
-0.7742218375205994,
0.14297297596931458,
0.4872094392776489
],
[
-2.63663649559021,
0.11714068800210953,
-3.591764450073242
],
[
-1.8011870384216309,
-4.206271648406982,
0.5056430101394653
],
[
-2.0891733169555664,
-6.178910255432129,
-6.56041145324707
],
[
1.4532629251480103,
3.944084405899048,
0.10569048672914505
],
[
1.65061616897583,
6.358918190002441,
-7.5210981369018555
],
[
0.6934089660644531,
-0.06706369668245316,
0.48690852522850037
],
[
1.7431820631027222,
-0.2452591508626938,
-3.3337900638580322
],
[
-8.829663276672363,
-3.927443027496338,
0.8221975564956665
],
[
-10.341602325439453,
-0.49582013487815857,
-6.097877025604248
],
[
-14.705230712890625,
-2.0839056968688965,
-0.3445364534854889
],
[
-14.342220306396484,
-2.0392465591430664,
-3.1992533206939697
],
[
1.912569522857666,
0.5955043435096741,
3.4468507766723633
],
[
0.878870964050293,
0.21828463673591614,
-0.09488546848297119
],
[
0.8154751062393188,
-7.217174530029297,
6.273794651031494
],
[
0.5728011727333069,
-3.7133090496063232,
0.2933495044708252
],
[
-13.601105690002441,
-2.7596077919006348,
3.6695454120635986
],
[
-15.076725959777832,
-2.515329360961914,
-0.06387505680322647
],
[
-13.892101287841797,
-9.785358428955078,
6.404516696929932
],
[
-13.560588836669922,
-5.525486469268799,
-1.2775636911392212
]
]
| null | [
[
313.7402648925781,
50.70463943481445,
1.6277470588684082
],
[
50.70463943481445,
130.32054138183594,
-0.357587993144989
],
[
1.6277470588684082,
-0.357587993144989,
126.35015869140625
]
]
| true | null | null | -56.566105 | null | 9.529759 | 18.159338 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:18:10 | 4417851615023086873739459670981003426805799725891474855138261415280374562438715463593673464117990707093657275836018433102252004229023294894492941717659746 | PO_4417851615023086873739459 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T240_0_mp-134_elastic_16"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 11605828765357757387819055314089728920937245291215131991585769471112606715582416362340210012427056208256235137003175694937879631771345958484880665059373590 | CO_1160582876535775738781905 | 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
]
]
| [
[
7.918903827667236,
0.017681000754237175,
1.0329869985580444
],
[
0.009436000138521194,
0.0486299991607666,
3.5844109058380127
],
[
0.08672600239515305,
4.134110927581787,
0.8136829733848572
],
[
7.8737568855285645,
3.975260019302368,
3.889630079269409
],
[
4.101477146148682,
0.21244800090789795,
0.770986020565033
],
[
3.837467908859253,
0.03641299903392792,
3.893407106399536
],
[
3.9012110233306885,
4.015294075012207,
1.0213329792022705
],
[
4.003105163574219,
4.283527851104736,
3.7018890380859375
],
[
8.001395225524902,
2.185425043106079,
2.240868091583252
],
[
0.14454400539398193,
2.0294249057769775,
5.185443878173828
],
[
0.1755560040473938,
5.935853958129883,
2.484877109527588
],
[
0.05623900145292282,
6.13969087600708,
5.1034932136535645
],
[
4.198774814605713,
2.097076892852783,
2.4496378898620605
],
[
3.94160795211792,
2.163153886795044,
5.023477077484131
],
[
4.078617095947266,
6.33174991607666,
2.2097339630126953
],
[
4.235407829284668,
6.096303939819336,
5.285019874572754
],
[
2.0202810764312744,
7.876526832580566,
2.0663249492645264
],
[
1.8516559600830078,
0.033275000751018524,
5.264387130737305
],
[
1.812324047088623,
4.061636924743652,
2.45729398727417
],
[
1.9601249694824219,
3.88248610496521,
4.9540510177612305
],
[
5.93057107925415,
0.007765000220388174,
2.4312779903411865
],
[
6.156719207763672,
7.941821098327637,
4.961842060089111
],
[
6.0470290184021,
3.8784708976745605,
2.1842269897460938
],
[
5.923017978668213,
4.040876865386963,
5.301214218139648
],
[
2.1525399684906006,
2.0651938915252686,
1.099642038345337
],
[
2.02898907661438,
1.8139079809188843,
3.5662550926208496
],
[
2.105987071990967,
5.862337112426758,
0.8295270204544067
],
[
2.2139639854431152,
6.119326114654541,
3.793243885040283
],
[
6.017520904541016,
1.8725850582122803,
0.8241950273513794
],
[
6.102581024169922,
2.004544973373413,
3.902951955795288
],
[
6.19058895111084,
6.052958965301514,
1.0164480209350586
],
[
6.089801788330078,
5.874300956726074,
3.5905470848083496
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3545761005961888166121176985361692138849430539715131892907840573705360135495930411283837657498201742121759830729910462293913700101449752933660483935878967 | 1 | VASP | DFT-PBE | null | [
[
-0.1594409942626953,
-0.3790006637573242,
-0.303832083940506
],
[
0.9366250038146973,
0.5285958051681519,
-0.008139019832015038
],
[
-0.9803299307823181,
0.14449982345104218,
-0.16677652299404144
],
[
-0.4345000684261322,
0.5269825458526611,
-0.5427914261817932
],
[
-0.14036588370800018,
-0.06133592873811722,
0.18371142446994781
],
[
0.7505488991737366,
-0.16119052469730377,
-0.9400123953819275
],
[
-0.7711125016212463,
0.8441160917282104,
-0.1579674631357193
],
[
0.5929527878761292,
-0.43505194783210754,
-0.8735608458518982
],
[
0.195427805185318,
-0.7086324095726013,
0.25936222076416016
],
[
0.0007160800159908831,
-1.219222903251648,
0.6259737610816956
],
[
-0.23148801922798157,
0.9004082679748535,
-1.062477946281433
],
[
-0.12642575800418854,
0.46950995922088623,
-0.23428875207901
],
[
-0.2704853117465973,
-0.5625767707824707,
0.10009162127971649
],
[
0.15618926286697388,
0.9558842778205872,
0.40213945508003235
],
[
0.038743991404771805,
-0.9228715896606445,
0.1950102299451828
],
[
-0.07269764691591263,
0.17787118256092072,
-0.3484761714935303
],
[
0.22105488181114197,
0.6462013125419617,
1.3486716747283936
],
[
-0.1304207742214203,
-0.1767588108778,
0.12300553172826767
],
[
1.0058726072311401,
-0.4474905729293823,
0.4126265347003937
],
[
0.747260570526123,
-0.03384159877896309,
0.8070330023765564
],
[
-0.583185613155365,
0.14509859681129456,
0.16198846697807312
],
[
-0.860518753528595,
-0.7444247007369995,
1.076578974723816
],
[
0.14826418459415436,
0.10744310915470123,
0.6921323537826538
],
[
-0.24913060665130615,
0.07151473313570023,
-0.2963402271270752
],
[
-0.3942718505859375,
-0.06269142776727676,
-1.1074371337890625
],
[
-0.7858468294143677,
-0.04462958872318268,
0.05019630864262581
],
[
-0.5005004405975342,
-0.3350113332271576,
-0.7386744618415833
],
[
-0.07688744366168976,
0.014999750070273876,
0.7349516153335571
],
[
0.27669352293014526,
-0.2961811125278473,
-0.7016066312789917
],
[
0.7688709497451782,
0.5274603366851807,
-0.427583247423172
],
[
1.058025598526001,
0.37262800335884094,
0.03457015007734299
],
[
-0.12955641746520996,
0.15781715512275696,
0.7019127011299133
]
]
| null | [
[
144.23167419433594,
-0.40163201093673706,
-0.38068100810050964
],
[
-0.40163201093673706,
144.2040557861328,
0.256181001663208
],
[
-0.38068100810050964,
0.256181001663208,
140.53091430664062
]
]
| true | null | null | -93.157143 | null | 0.906967 | 1.566424 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:11:43 | 586525820574472243905881930533986167387056753181090682562234224846582710293407451162005091885363147946928309841832984887236132579446009068822408056833310 | PO_5865258205744722439058819 | {"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_5"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 2786737176057087544360081631465858073171239058145974675702231331857794636293268954362173579198273753503491092831377299750478961140862541320129461997471245 | CO_2786737176057087544360081 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al31 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 31 | [
[
8.077859878540039,
0,
0
],
[
0,
8.077859878540039,
0
],
[
0,
0,
8.077859878540039
]
]
| [
[
7.968766212463379,
7.9140801429748535,
4.323215007781982
],
[
0.2460310012102127,
4.221837043762207,
0.23130600154399872
],
[
0.13117800652980804,
4.309136867523193,
4.34611701965332
],
[
4.2528910636901855,
0.293861985206604,
0.07325900346040726
],
[
4.399604797363281,
7.863402843475342,
3.5369200706481934
],
[
3.973191976547241,
4.031374931335449,
7.676651954650879
],
[
4.0586090087890625,
4.165709972381592,
4.200967788696289
],
[
0.03272999823093414,
2.0641140937805176,
2.452368974685669
],
[
0.0568230003118515,
2.120551109313965,
6.267351150512695
],
[
0.0417339988052845,
6.370039939880371,
2.056101083755493
],
[
0.2078849971294403,
6.154056072235107,
6.429348945617676
],
[
4.0795369148254395,
2.113537073135376,
2.1400089263916016
],
[
4.268263816833496,
1.6170389652252197,
5.818041801452637
],
[
4.094192028045654,
5.944418907165527,
2.0506811141967773
],
[
4.265574932098389,
6.270287990570068,
5.97918176651001
],
[
1.8261330127716064,
0.2321469932794571,
1.5681020021438599
],
[
1.8092149496078491,
0.4772630035877228,
6.466411113739014
],
[
2.349363088607788,
4.067561149597168,
1.9138309955596924
],
[
2.1959049701690674,
4.321547985076904,
6.139101028442383
],
[
6.446613788604736,
0.18495699763298035,
1.3127820491790771
],
[
6.37419319152832,
0.13363699615001678,
6.85574197769165
],
[
6.205263137817383,
4.327530860900879,
2.6047370433807373
],
[
5.952489852905273,
3.6202380657196045,
6.01871919631958
],
[
2.1840929985046387,
2.3849070072174072,
0.04842599853873253
],
[
2.1348578929901123,
1.8459899425506592,
4.073454856872559
],
[
2.3974618911743164,
6.224328994750977,
8.07652759552002
],
[
1.8808530569076538,
6.387394905090332,
4.241256237030029
],
[
6.099617958068848,
2.7122390270233154,
0.4410719871520996
],
[
6.074577808380127,
1.6917500495910645,
3.8997819423675537
],
[
6.0615668296813965,
5.769806861877441,
7.923209190368652
],
[
6.101842880249023,
6.100453853607178,
4.577826976776123
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 975475509911724140796632593187423330823094181343455481635022457255251942523470561730909730257087807349162592790950244094437604070355912281509662920243342 | 1 | VASP | DFT-PBE | null | [
[
-0.14742964506149292,
1.1120188236236572,
0.11011911928653717
],
[
-0.29618820548057556,
0.06450673192739487,
0.1418561190366745
],
[
0.17946715652942657,
-0.6561918258666992,
-0.2158147245645523
],
[
-1.5958930253982544,
-0.32236629724502563,
0.1741267889738083
],
[
-0.8038310408592224,
0.6854520440101624,
0.6300804018974304
],
[
1.679059624671936,
0.35032105445861816,
1.246765375137329
],
[
-0.5003752708435059,
-0.4520489573478699,
-0.22096015512943268
],
[
0.46330514550209045,
0.6638144850730896,
-0.7251780033111572
],
[
-0.7283579111099243,
1.2123013734817505,
-0.2252679020166397
],
[
0.2056216448545456,
-0.7405047416687012,
0.004395009949803352
],
[
-0.21806426346302032,
0.349078893661499,
0.04454195871949196
],
[
0.15381412208080292,
0.002797479974105954,
-0.26182976365089417
],
[
-0.683352530002594,
-0.03774341940879822,
0.1691511571407318
],
[
0.4489552080631256,
-0.17405244708061218,
-0.7313987612724304
],
[
-2.12567400932312,
0.6277921795845032,
1.2544326782226562
],
[
0.32307735085487366,
-0.04055308178067207,
0.5047351717948914
],
[
0.954170823097229,
-1.9583383798599243,
-0.2525286376476288
],
[
-0.9199557304382324,
0.543138325214386,
1.1045364141464233
],
[
-1.3626089096069336,
-0.30240514874458313,
-1.2459336519241333
],
[
0.4361509084701538,
-0.1577860563993454,
1.4082531929016113
],
[
0.8248777389526367,
0.055424001067876816,
-1.5855692625045776
],
[
0.1954805552959442,
-0.44010478258132935,
-0.7197070121765137
],
[
0.7690483331680298,
0.5797616839408875,
-0.40112629532814026
],
[
-0.6049416065216064,
-0.889011025428772,
-0.1969085931777954
],
[
0.04448689892888069,
0.24668565392494202,
0.23986701667308807
],
[
-0.3210962116718292,
0.25550806522369385,
-0.002101799938827753
],
[
1.362099289894104,
-0.2864103317260742,
-0.4465925097465515
],
[
0.42539873719215393,
-0.5106164216995239,
-0.20625807344913483
],
[
0.08926069736480713,
0.6550871729850769,
0.5679497718811035
],
[
0.04288981854915619,
-0.06097223982214928,
0.8299468159675598
],
[
1.7105867862701416,
-0.37452414631843567,
-0.9935575127601624
]
]
| null | [
[
22.978931427001953,
-2.1263930797576904,
0.4469139873981476
],
[
-2.1263930797576904,
11.145889282226562,
1.1521650552749634
],
[
0.4469139873981476,
1.1521650552749634,
11.422148704528809
]
]
| true | null | null | -110.284149 | null | 1.13269 | 2.546805 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:22:46 | 4176003789438889736380909668016603822493363480988106828946382526527290507214111266588264453829190072019919744820841326105346338365180621994330568714911535 | PO_4176003789438889736380909 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T960_0_mp-134_vacancies_Vac_0_13"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 9534913909404513376653922819964446910462629187979431945484602942795071731654695054412476812827437170212762623619140152837525054872829566561774489096524548 | CO_9534913909404513376653922 | 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
]
]
| [
[
0.5600200295448303,
0.27107200026512146,
0.37162500619888306
],
[
6.069124221801758,
0.2687849998474121,
3.1092898845672607
],
[
0.5639550089836121,
3.1737520694732666,
0.31614699959754944
],
[
6.050652027130127,
3.194267988204956,
3.20904803276062
],
[
3.387990951538086,
0.28323501348495483,
0.43250399827957153
],
[
3.143234968185425,
0.3122139871120453,
3.082585096359253
],
[
3.3870339393615723,
3.182619094848633,
0.37460100650787354
],
[
3.17972993850708,
3.1761889457702637,
3.1425349712371826
],
[
1.773861050605774,
1.7716350555419922,
1.7853809595108032
],
[
1.5662779808044434,
1.7285200357437134,
4.5017828941345215
],
[
1.8151600360870361,
4.589311122894287,
1.8134629726409912
],
[
1.5951420068740845,
4.681756019592285,
4.498323917388916
],
[
4.76937198638916,
1.7733650207519531,
1.7352499961853027
],
[
4.407712936401367,
1.7270749807357788,
4.564946174621582
],
[
4.741269111633301,
4.632551193237305,
1.760496973991394
],
[
4.403504848480225,
4.700995922088623,
4.553487777709961
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10940999128071476520354486377753414313900182006301834698875062162059969404705164886847349155336143238280749547689962199903308461554968451600444077909072714 | 1 | VASP | DFT-PBE | null | [
[
0.18824371695518494,
-0.3155551850795746,
0.10294540971517563
],
[
-0.20287936925888062,
-0.10635659843683243,
0.682062029838562
],
[
0.11652178317308426,
0.5333401560783386,
-0.02311106026172638
],
[
-0.3959265947341919,
0.21880097687244415,
0.44468387961387634
],
[
0.5236083269119263,
-0.18670916557312012,
-0.0802493616938591
],
[
0.2684643566608429,
-0.28890976309776306,
0.2023073136806488
],
[
0.7074722051620483,
0.33815404772758484,
-0.08900775760412216
],
[
0.07875256985425949,
0.004264929797500372,
0.26072558760643005
],
[
0.05910075828433037,
0.06138569861650467,
-0.022587209939956665
],
[
-0.7262772917747498,
-0.4852334260940552,
0.0896410122513771
],
[
-0.30862921476364136,
0.4391404688358307,
-0.47783583402633667
],
[
-0.6881673336029053,
0.2192806750535965,
0.052914008498191833
],
[
0.37641018629074097,
-0.10447826236486435,
-0.4281032681465149
],
[
-0.15385112166404724,
-0.5730346441268921,
-0.08982442319393158
],
[
0.36332258582115173,
0.002619239967316389,
-0.6336267590522766
],
[
-0.20615258812904358,
0.24327558279037476,
0.009075179696083069
]
]
| null | [
[
51.06173324584961,
-0.02397499978542328,
27.10103988647461
],
[
-0.02397499978542328,
61.62404251098633,
-0.05451599881052971
],
[
27.10103988647461,
-0.05451599881052971,
67.35880279541016
]
]
| true | null | null | -47.721642 | null | 0.561648 | 0.878047 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:45:03 | 1937887448220547707128611060369138685965794120595891950020293654410660750292461584275123465936811519660133985174045115076454424376315383605353959935513912 | PO_1937887448220547707128611 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T240_2_mp-998860_elastic_7"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 5710622663198868508584194100858750009360429121300775338387716990415268428208148352726023151301999346014736991056936712582984520935793181044288409154011243 | CO_5710622663198868508584194 | 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,
17.331153869628906
]
]
| [
[
6.638833045959473,
2.1882131099700928,
2.3636059761047363
],
[
1.7907919883728027,
4.165509223937988,
13.483516693115234
],
[
2.1782619953155518,
6.361929893493652,
0.334075003862381
],
[
0.28394100069999695,
6.983520984649658,
15.866498947143555
],
[
4.111127853393555,
2.5843329429626465,
1.6073479652404785
],
[
5.591522216796875,
1.4578830003738403,
15.407551765441895
],
[
4.910905838012695,
5.357669830322266,
0.41873300075531006
],
[
6.017391204833984,
4.553161144256592,
15.424918174743652
],
[
3.9517860412597656,
0.4945789873600006,
0.4512619972229004
],
[
1.7700389623641968,
1.8309799432754517,
15.259716987609863
],
[
1.9041260480880737,
3.597888946533203,
0.5500800013542175
],
[
3.8566648960113525,
5.82506799697876,
12.922698020935059
],
[
6.402401924133301,
7.769453048706055,
0.015494000166654587
],
[
5.644752025604248,
6.966355800628662,
14.439555168151855
],
[
5.838565826416016,
4.6084489822387695,
2.625114917755127
],
[
6.787854194641113,
4.7801618576049805,
12.770132064819336
],
[
0.7385079860687256,
1.0723439455032349,
0.4375939965248108
],
[
4.421510219573975,
3.140733003616333,
13.721559524536133
],
[
3.355449914932251,
5.162318229675293,
15.396530151367188
],
[
4.037359237670898,
0.4761359989643097,
13.274763107299805
],
[
6.249942779541016,
2.717725992202759,
0.010452999733388424
],
[
6.889566898345947,
1.778309941291809,
13.307587623596191
],
[
7.760741233825684,
4.858109951019287,
0.24258899688720703
],
[
1.3600660562515259,
6.706254959106445,
13.880244255065918
],
[
7.057732105255127,
0.20047199726104736,
4.20729398727417
],
[
7.822114944458008,
6.280275821685791,
2.239531993865967
],
[
0.7522720098495483,
5.093846797943115,
4.7549238204956055
],
[
0.49167999625205994,
3.8307011127471924,
15.628923416137695
],
[
4.524453163146973,
1.322479009628296,
4.254660129547119
],
[
2.8772261142730713,
7.65348482131958,
15.511626243591309
],
[
5.8231520652771,
6.072197914123535,
5.304701805114746
],
[
3.9952549934387207,
3.2365798950195312,
16.51324462890625
],
[
1.920470952987671,
6.738865852355957,
10.939199447631836
],
[
0.9351580142974854,
7.6843461990356445,
6.13469123840332
],
[
2.261099100112915,
4.334266185760498,
11.175318717956543
],
[
1.8453220129013062,
4.351863861083984,
6.75032901763916
],
[
5.408320903778076,
0.6951209902763367,
8.632699966430664
],
[
5.598295211791992,
0.6140710115432739,
6.343653202056885
],
[
5.08007287979126,
4.104040145874023,
10.801417350769043
],
[
4.168552875518799,
3.8273260593414307,
5.275361061096191
],
[
5.876278877258301,
1.6184630393981934,
11.082563400268555
],
[
6.4840168952941895,
3.6763570308685303,
4.6890130043029785
],
[
6.678043842315674,
5.884904861450195,
9.504526138305664
],
[
7.204158782958984,
5.168459892272949,
7.10761022567749
],
[
1.0664700269699097,
1.3434840440750122,
10.420893669128418
],
[
2.6897830963134766,
1.8406070470809937,
6.3765997886657715
],
[
4.61884880065918,
6.7209601402282715,
10.256854057312012
],
[
3.1502890586853027,
6.361669063568115,
5.110177993774414
],
[
0.2921850085258484,
7.118531227111816,
8.383962631225586
],
[
4.804990768432617,
7.21614408493042,
2.669171094894409
],
[
0.3645530045032501,
2.418919086456299,
8.103718757629395
],
[
1.9382280111312866,
7.857171058654785,
2.6719961166381836
],
[
2.6942059993743896,
0.23022399842739105,
8.785560607910156
],
[
3.113878011703491,
4.978999137878418,
2.668165922164917
],
[
3.43182110786438,
3.0122599601745605,
8.588228225708008
],
[
2.05440092086792,
2.824146032333374,
4.071002006530762
],
[
1.5933029651641846,
1.5043400526046753,
12.89266300201416
],
[
0.147597998380661,
2.2284560203552246,
5.762020111083984
],
[
7.576869010925293,
3.589539051055908,
10.566457748413086
],
[
2.191988945007324,
5.3835320472717285,
8.888646125793457
],
[
3.625580072402954,
1.6436710357666016,
10.872785568237305
],
[
5.702404975891113,
3.165743112564087,
7.466104984283447
],
[
7.39140510559082,
7.247398853302002,
11.697280883789062
],
[
4.5661940574646,
5.684491157531738,
7.667284965515137
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 4535464599440150777407044845353055948893908786533080003121356771555523440624726565605083472039097638975646951880581966483236877345549774284326228707248149 | 1 | VASP | DFT-PBE | null | [
[
0.9050334095954895,
-1.1613632440567017,
1.1535223722457886
],
[
-0.4768539071083069,
-0.6915289759635925,
0.8902633190155029
],
[
0.1555478572845459,
-0.32641884684562683,
0.7194443345069885
],
[
-0.8617010116577148,
-0.05677748844027519,
1.2247052192687988
],
[
-0.32711952924728394,
1.0095655918121338,
2.0570833683013916
],
[
-0.6625720858573914,
-0.6920915842056274,
-0.4393916130065918
],
[
-0.40647798776626587,
0.9352198839187622,
-0.37563392519950867
],
[
-0.29147690534591675,
0.48619815707206726,
-0.47209420800209045
],
[
-0.6226141452789307,
-0.8492739200592041,
-0.7183531522750854
],
[
0.013618050143122673,
0.8541367053985596,
1.1165119409561157
],
[
0.4582637846469879,
-0.7797865271568298,
0.700569748878479
],
[
0.16384093463420868,
-0.6130248308181763,
-1.1310261487960815
],
[
-0.7321731448173523,
-0.4946202337741852,
0.9654541015625
],
[
1.3869677782058716,
-0.8856834769248962,
0.5370388031005859
],
[
-0.3735460042953491,
0.6964702010154724,
-0.6340413093566895
],
[
0.16231663525104523,
0.25528374314308167,
0.9923581480979919
],
[
0.5039775371551514,
0.28960806131362915,
0.21648047864437103
],
[
-0.3224853277206421,
0.19241468608379364,
-0.6491318345069885
],
[
-0.7107316851615906,
1.2057201862335205,
-0.3904668688774109
],
[
-0.38611599802970886,
1.1620115041732788,
-1.0781396627426147
],
[
1.3010244369506836,
0.20754297077655792,
0.6534934639930725
],
[
0.8959128260612488,
0.15075959265232086,
0.5230407118797302
],
[
-1.9721258878707886,
1.5937848091125488,
1.3851404190063477
],
[
-0.03407848998904228,
-0.45749321579933167,
-3.4898641109466553
],
[
0.5021926760673523,
0.24254168570041656,
-0.9548109769821167
],
[
-0.043639540672302246,
0.7518715858459473,
0.80946284532547
],
[
-0.5383761525154114,
1.2057921886444092,
-1.739814281463623
],
[
0.29699066281318665,
-0.13981318473815918,
-1.5464547872543335
],
[
-0.8752153515815735,
0.6850385665893555,
-0.8040757179260254
],
[
1.8140524625778198,
-0.27051565051078796,
1.1743286848068237
],
[
-0.684195339679718,
0.4885033369064331,
-1.252784252166748
],
[
-0.4945908784866333,
-2.063666582107544,
-0.5107725858688354
],
[
0.09722533077001572,
1.45681893825531,
1.0881469249725342
],
[
0.6923360824584961,
-0.4895831346511841,
-0.9691224098205566
],
[
0.6405082941055298,
-1.853871464729309,
-1.146742582321167
],
[
0.7816507816314697,
-0.6861941814422607,
-0.032168738543987274
],
[
0.21360403299331665,
0.25839710235595703,
1.8456448316574097
],
[
0.2909218668937683,
-0.27768757939338684,
-0.8566339612007141
],
[
-1.0415782928466797,
0.09178893268108368,
-0.03135817125439644
],
[
-1.0982367992401123,
0.5002536177635193,
0.2735888659954071
],
[
2.3694958686828613,
-0.7760153412818909,
-0.4210699796676636
],
[
0.4366188049316406,
-0.9556117057800293,
0.2842201888561249
],
[
-0.5241793394088745,
-2.039546251296997,
1.2110176086425781
],
[
1.1148666143417358,
-0.6024705171585083,
0.04701877012848854
],
[
-0.9807795882225037,
0.22283634543418884,
-0.39430081844329834
],
[
0.6674875617027283,
-1.1540158987045288,
0.30467256903648376
],
[
-1.867355465888977,
0.6511982679367065,
1.2825523614883423
],
[
0.006478770170360804,
0.7387876510620117,
-0.017944449558854103
],
[
1.1834133863449097,
2.488502025604248,
0.19200821220874786
],
[
0.3708307147026062,
-0.583635151386261,
-0.13774117827415466
],
[
0.16241005063056946,
-0.06593123823404312,
1.7877553701400757
],
[
0.711715817451477,
0.6599172949790955,
0.6499525904655457
],
[
0.6161110401153564,
0.08422846347093582,
-1.2877066135406494
],
[
-0.5785573124885559,
0.0897722914814949,
0.0865425392985344
],
[
-0.4829310178756714,
0.10455164313316345,
0.5529569983482361
],
[
0.0031170400325208902,
-0.41377541422843933,
-1.4701696634292603
],
[
0.3091065287590027,
-0.21946172416210175,
-1.2522053718566895
],
[
0.18132178485393524,
-0.5341335535049438,
-0.9432303309440613
],
[
0.7377572655677795,
-0.0247839093208313,
-0.39153409004211426
],
[
0.231545090675354,
0.1303083449602127,
0.06093405932188034
],
[
-2.4761171340942383,
0.12040781229734421,
0.1844947189092636
],
[
0.2698712646961212,
-0.5339587330818176,
0.1030753031373024
],
[
-0.5444869995117188,
0.42342573404312134,
0.6070793867111206
],
[
-0.23777541518211365,
0.258939653635025,
-0.14180323481559753
]
]
| null | [
[
66.51850128173828,
-11.475034713745117,
4.888628959655762
],
[
-11.475034713745117,
60.83407211303711,
0.5530589818954468
],
[
4.888628959655762,
0.5530589818954468,
87.79915618896484
]
]
| true | null | null | -217.060593 | null | 1.412781 | 3.519888 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:36:50 | 12672033337792233132580590576678796308096485259235054897412154282015293361657325727108796868631405319245762498695335958191483224532577617303531263793063607 | PO_1267203333779223313258059 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter1_8_mp-1239196_elastic_B222_dist03_5_5"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 6747640208508653818485974320591903713789297161260102662196237248409626619066851192291632249589901039258839329328341901097459584140613500440039212719742887 | CO_6747640208508653818485974 | 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
]
]
| [
[
7.572171211242676,
7.881562232971191,
7.4739909172058105
],
[
2.221632957458496,
2.48738694190979,
8.074496269226074
],
[
7.86132287979126,
2.3809330463409424,
2.3391458988189697
],
[
2.6273179054260254,
7.805255889892578,
2.564889907836914
],
[
4.158932209014893,
0.04358600080013275,
0.21308200061321259
],
[
6.021457195281982,
2.292480945587158,
0.003335000015795231
],
[
4.148588180541992,
2.0642480850219727,
2.1805999279022217
],
[
6.250456809997559,
0.027935000136494637,
2.1113100051879883
],
[
0.04600000008940697,
4.160614013671875,
8.013524055480957
],
[
1.993577003479004,
6.20720100402832,
0.010033000260591507
],
[
7.975886821746826,
6.106453895568848,
1.9635770320892334
],
[
2.0635740756988525,
4.202914237976074,
2.091536045074463
],
[
4.2516632080078125,
4.383920192718506,
8.008708000183105
],
[
6.266232013702393,
5.966989994049072,
0.034182000905275345
],
[
4.327877998352051,
6.123324871063232,
2.081247091293335
],
[
5.932538986206055,
4.240227222442627,
2.0719339847564697
],
[
0.019286999478936195,
0.09784699976444244,
4.184276103973389
],
[
2.1524550914764404,
2.2238829135894775,
4.093264102935791
],
[
8.04779052734375,
2.19024395942688,
6.1570258140563965
],
[
2.091825008392334,
7.9180588722229,
6.10493278503418
],
[
4.263678073883057,
0.09805899858474731,
4.2677741050720215
],
[
6.099793910980225,
2.325869083404541,
4.1106109619140625
],
[
4.207334041595459,
2.368324041366577,
5.947013854980469
],
[
5.8099589347839355,
0.01982400007545948,
5.878781795501709
],
[
8.02707290649414,
4.190194129943848,
4.26110315322876
],
[
2.2842209339141846,
5.884317874908447,
4.2168707847595215
],
[
8.045001983642578,
5.900981903076172,
5.978714942932129
],
[
2.2284770011901855,
4.017294883728027,
6.125182151794434
],
[
4.081408977508545,
4.098394870758057,
4.257297992706299
],
[
6.110514163970947,
6.085545063018799,
4.025260925292969
],
[
4.063432216644287,
5.955545902252197,
5.908510208129883
],
[
6.010165214538574,
4.102196216583252,
6.020204067230225
],
[
0.8723509907722473,
0.21825100481510162,
1.2649999856948853
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12388722341276153098864056224257743510226336273143712149990544499871556970943586805240917882156996369665264620233195964857335759988205047264219363735270809 | 1 | VASP | DFT-PBE | null | [
[
0.9634913206100464,
1.5182071924209595,
-0.11177753657102585
],
[
0.008938140235841274,
-1.5210787057876587,
0.8209341764450073
],
[
1.0213040113449097,
-0.15122996270656586,
-1.0883934497833252
],
[
0.1843535453081131,
0.5292755365371704,
0.45610615611076355
],
[
-0.16911041736602783,
0.2849103510379791,
-0.579003632068634
],
[
0.12821175158023834,
-0.6835131049156189,
0.345337450504303
],
[
-0.17139682173728943,
0.16669225692749023,
-0.4117259681224823
],
[
-0.23950743675231934,
0.7569329738616943,
-0.26629191637039185
],
[
0.3783702552318573,
-0.5483976006507874,
0.6267492771148682
],
[
0.295873761177063,
-0.5223697423934937,
0.25132784247398376
],
[
0.7421978712081909,
-1.0731953382492065,
0.8870569467544556
],
[
0.03611468896269798,
-0.03330244868993759,
-0.07959874719381332
],
[
-0.9987595677375793,
-0.5194793939590454,
0.6664154529571533
],
[
-1.3960669040679932,
-0.040908731520175934,
-0.331074059009552
],
[
-0.484792023897171,
-0.21330329775810242,
-0.30644404888153076
],
[
0.6221997141838074,
-1.1103363037109375,
0.014393679797649384
],
[
0.40712106227874756,
0.02788723073899746,
-0.09880256652832031
],
[
-0.7169719934463501,
-0.784855842590332,
-0.09193313866853714
],
[
0.43031570315361023,
-0.5522317886352539,
-0.10330277681350708
],
[
-0.10733690857887268,
1.0186713933944702,
-0.05389928072690964
],
[
-1.314186692237854,
0.5493345856666565,
-1.3767077922821045
],
[
-0.18503263592720032,
-1.0903271436691284,
0.032694969326257706
],
[
-0.6026827096939087,
-2.4037203788757324,
1.5514308214187622
],
[
1.163082480430603,
0.3697364628314972,
1.6499056816101074
],
[
0.9084611535072327,
-0.5537011623382568,
-1.236098051071167
],
[
-1.724806785583496,
0.4635274112224579,
-0.6943795084953308
],
[
0.6769431233406067,
0.8387233018875122,
0.2845674455165863
],
[
-1.370763897895813,
0.7030102610588074,
-0.05630746856331825
],
[
0.37942948937416077,
0.06912358105182648,
-2.4960668087005615
],
[
0.19410553574562073,
0.23876745998859406,
0.2617790699005127
],
[
0.7603566646575928,
1.3623439073562622,
1.6410151720046997
],
[
0.9968161582946777,
0.670549213886261,
0.5814288258552551
],
[
-0.8162379860877991,
2.2342231273651123,
-0.6893770098686218
]
]
| null | [
[
31.76228141784668,
-2.1920969486236572,
13.238411903381348
],
[
-2.1920969486236572,
28.44095230102539,
-0.13456599414348602
],
[
13.238411903381348,
-0.13456599414348602,
32.836021423339844
]
]
| true | null | null | -116.099129 | null | 1.299012 | 2.923702 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:21:57 | 9501383717030345757813731239355892042258909593815404226921423436515244273529831547137769836709957959632266905185789293710220532913539295159733252365624551 | PO_9501383717030345757813731 | {"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_11"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 2093306506667181752123038456023470662262299135650599110339752992753261260133588575411730123456135260821880329060585824125101045948774565642289803277176327 | CO_2093306506667181752123038 | 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
],
[
2.2052559852600098,
0,
7.350852966308594
]
]
| [
[
0.22701500356197357,
0.14645199477672577,
0.40595901012420654
],
[
7.497594833374023,
0.2010280042886734,
4.041007041931152
],
[
0.19950899481773376,
4.123836994171143,
0.41936999559402466
],
[
7.483407974243164,
4.046954154968262,
4.072082996368408
],
[
4.156546115875244,
0.08956299722194672,
0.42799100279808044
],
[
4.0643110275268555,
0.1370059996843338,
4.109667778015137
],
[
4.140754222869873,
4.09651517868042,
0.45449399948120117
],
[
4.091547966003418,
4.119679927825928,
4.091159820556641
],
[
7.439239978790283,
2.0703370571136475,
2.0724120140075684
],
[
7.254477024078369,
2.068387985229492,
5.933487892150879
],
[
7.504610061645508,
5.964621067047119,
2.0826780796051025
],
[
7.429512023925781,
5.955459117889404,
5.841331958770752
],
[
4.044126987457275,
2.047804117202759,
2.1040210723876953
],
[
4.052926063537598,
2.129723072052002,
5.682559967041016
],
[
4.072859764099121,
6.031867980957031,
2.096057891845703
],
[
3.9584460258483887,
6.0287652015686035,
5.762694835662842
],
[
2.0945770740509033,
0.11470899730920792,
2.1079769134521484
],
[
1.9900989532470703,
0.1490209996700287,
5.742934226989746
],
[
2.0799899101257324,
4.063474178314209,
2.0968430042266846
],
[
2.0241010189056396,
4.115055084228516,
5.7256388664245605
],
[
5.969132900238037,
0.1981550008058548,
2.1300549507141113
],
[
5.927175045013428,
0.1293029934167862,
5.772350788116455
],
[
6.059381008148193,
4.077332019805908,
2.1027450561523438
],
[
5.960122108459473,
4.127777099609375,
5.7558979988098145
],
[
2.1378579139709473,
2.05491304397583,
0.4108330011367798
],
[
2.110037088394165,
2.0915451049804688,
4.063299179077148
],
[
2.1882500648498535,
6.0726470947265625,
0.40864700078964233
],
[
2.047516107559204,
6.0468220710754395,
4.041261196136475
],
[
6.194629192352295,
2.063267946243286,
0.2669520080089569
],
[
6.007087230682373,
2.0414700508117676,
4.05971097946167
],
[
6.075465202331543,
5.998009204864502,
0.290802001953125
],
[
5.983488082885742,
5.948947906494141,
4.008450984954834
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10918858304179389448816904612323750799848691705750680390238978802125539707593870062821619163185339190288166195627135397881600836071885193867988153975754234 | 1 | VASP | DFT-PBE | null | [
[
5.3779802322387695,
3.709758996963501,
2.53977370262146
],
[
3.6887996196746826,
2.9754638671875,
-1.4058949947357178
],
[
4.2194085121154785,
-0.8114783763885498,
2.2967231273651123
],
[
3.2662198543548584,
-0.7676786780357361,
-1.625672459602356
],
[
1.103471040725708,
3.755636692047119,
2.310929775238037
],
[
-0.4540988504886627,
3.3886172771453857,
-2.7833023071289062
],
[
0.7840586304664612,
-0.689574658870697,
4.029953956604004
],
[
-0.7331355810165405,
-0.5094159841537476,
-1.5969949960708618
],
[
4.128370761871338,
0.6686805486679077,
2.6782329082489014
],
[
-0.6521776914596558,
0.7451537847518921,
-2.7340922355651855
],
[
3.914809226989746,
-3.104233503341675,
2.72220778465271
],
[
0.8120846152305603,
-3.046130657196045,
-4.235774517059326
],
[
0.30283334851264954,
0.6661365032196045,
0.8667750358581543
],
[
-1.140520453453064,
0.3843440115451813,
-3.454179286956787
],
[
-0.08875756710767746,
-3.902822256088257,
2.912484884262085
],
[
-1.6039992570877075,
-3.1657519340515137,
-2.8121750354766846
],
[
0.17127251625061035,
4.037248611450195,
2.365973711013794
],
[
-1.0477241277694702,
3.1285862922668457,
-2.681881904602051
],
[
0.5806934237480164,
-0.2861514091491699,
1.1012965440750122
],
[
-0.8052887320518494,
-0.6787050366401672,
-4.142897129058838
],
[
-3.39062762260437,
2.9082202911376953,
1.2509794235229492
],
[
-5.380554676055908,
3.1608171463012695,
-2.831332206726074
],
[
-3.909879684448242,
-0.7858186960220337,
1.723362922668457
],
[
-4.20023775100708,
-0.6934733390808105,
-2.5357491970062256
],
[
0.9231728911399841,
0.20436623692512512,
3.957273244857788
],
[
-0.493488073348999,
0.41473761200904846,
-0.9449164867401123
],
[
1.3671187162399292,
-3.4232800006866455,
2.711138963699341
],
[
0.3367922008037567,
-3.7211596965789795,
-1.883825659751892
],
[
0.3960574269294739,
0.7755759954452515,
2.0604100227355957
],
[
-3.18371844291687,
1.1183878183364868,
-2.091639995574951
],
[
-0.8126693964004517,
-3.3997726440429688,
3.9193177223205566
],
[
-3.4762580394744873,
-3.0564215183258057,
-1.6865148544311523
]
]
| null | [
[
129.3636474609375,
0.5490429997444153,
35.826377868652344
],
[
0.5490429997444153,
125.68749237060547,
-1.2625349760055542
],
[
35.82638168334961,
-1.2625349760055542,
212.578369140625
]
]
| true | null | null | -82.490425 | null | 4.19283 | 7.009667 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:17:36 | 6986848826344324282261934036421732937776191828174912777434791820512405519206135389033215542347893956417303594915690230333845410079623654104417574159708950 | PO_6986848826344324282261934 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T960_0_mp-134_elastic_19"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 10440207651094698945770165647648898739148202193656355458211931738495823876396887101567715084118162579205429579380868426408771219674359928761909958211460536 | CO_1044020765109469894577016 | 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
]
]
| [
[
0.13088299334049225,
-0.010982000268995762,
4.654543876647949
],
[
0.160630002617836,
-0.03815999999642372,
13.969730377197266
],
[
1.4851800203323364,
2.402340888977051,
4.655488014221191
],
[
1.4007240533828735,
2.524013042449951,
14.045708656311035
],
[
1.525285005569458,
-2.36257004737854,
4.564752101898193
],
[
1.5106470584869385,
-2.5543360710144043,
13.985209465026855
],
[
2.8321468830108643,
0.1137389987707138,
4.706715106964111
],
[
2.8494999408721924,
-0.011522999964654446,
13.910685539245605
],
[
1.4854079484939575,
-0.907060980796814,
7.256894111633301
],
[
1.4904839992523193,
-0.7103970050811768,
16.265548706054688
],
[
2.9584100246429443,
1.7435179948806763,
7.061010837554932
],
[
2.8840830326080322,
1.7277220487594604,
16.33712387084961
],
[
2.980333089828491,
-3.2021360397338867,
7.049139022827148
],
[
2.810307025909424,
-3.2935678958892822,
16.35315704345703
],
[
4.1063737869262695,
-0.6979979872703552,
7.069807052612305
],
[
4.1415629386901855,
-0.7398179769515991,
16.233713150024414
],
[
2.635498046875,
-6.3150248527526855,
0.028447000309824944
],
[
0.2532010078430176,
-0.020263999700546265,
9.333874702453613
],
[
1.4994449615478516,
2.6209590435028076,
0.02590700052678585
],
[
1.5959919691085815,
2.539271116256714,
9.339016914367676
],
[
1.444838047027588,
-2.27457594871521,
0.1385509967803955
],
[
1.5162169933319092,
-2.5140020847320557,
9.33124828338623
],
[
2.791167974472046,
0.22989000380039215,
0.04520000144839287
],
[
2.8854360580444336,
0.04246800020337105,
9.396170616149902
],
[
1.5180259943008423,
0.8405510187149048,
2.4148991107940674
],
[
1.5191609859466553,
1.007660984992981,
11.677888870239258
],
[
2.9992549419403076,
3.3691210746765137,
2.342097043991089
],
[
3.000037908554077,
3.264612913131714,
11.66897964477539
],
[
2.9082610607147217,
-1.6147010326385498,
2.2898240089416504
],
[
2.7978780269622803,
-1.6475130319595337,
11.739030838012695
],
[
4.273653030395508,
0.9212769865989685,
2.4495279788970947
],
[
4.317080020904541,
0.8709509968757629,
11.604645729064941
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9517068376430473322183698586845541199500501328753564885869438690208333288072647693209610220161649787465768267222157810648423564478592547639438851094069475 | 1 | VASP | DFT-PBE | null | [
[
0.6742910742759705,
-0.33551025390625,
0.5273064970970154
],
[
0.6434426307678223,
0.009625149890780449,
-0.25222840905189514
],
[
-0.03679170832037926,
0.8797303438186646,
0.12148536741733551
],
[
0.3917677402496338,
0.20514905452728271,
-0.30499452352523804
],
[
0.31045496463775635,
-0.3585512638092041,
0.7789163589477539
],
[
-0.07044807821512222,
-0.14620302617549896,
0.4789038598537445
],
[
-0.41166171431541443,
-0.3523809611797333,
0.2605837881565094
],
[
-0.5288297533988953,
0.2402557134628296,
0.08702647686004639
],
[
0.1277567744255066,
0.0004279300046619028,
-1.255983829498291
],
[
0.2055572271347046,
-0.358378142118454,
0.24770289659500122
],
[
0.03779745101928711,
0.5825340151786804,
-0.15790534019470215
],
[
0.14349870383739471,
0.6913931369781494,
-0.2524983286857605
],
[
-0.30341485142707825,
-0.33533531427383423,
-0.32978737354278564
],
[
-0.40195778012275696,
0.025310229510068893,
0.1439763754606247
],
[
0.16810603439807892,
-0.2087680995464325,
-0.31433430314064026
],
[
-0.35313981771469116,
-0.40484902262687683,
0.2864428460597992
],
[
1.1734682321548462,
0.041291579604148865,
-0.05283917114138603
],
[
-0.03644729033112526,
0.26060736179351807,
0.42604097723960876
],
[
-0.03491175174713135,
0.3789101541042328,
0.4414099454879761
],
[
-0.07610946148633957,
0.28828898072242737,
0.22427153587341309
],
[
0.27328673005104065,
-0.20144453644752502,
-0.9578279852867126
],
[
0.29485031962394714,
-0.576435923576355,
0.2144266813993454
],
[
-0.8600634336471558,
-0.26599782705307007,
0.0648951306939125
],
[
-0.10679879039525986,
0.03103695996105671,
0.2236834615468979
],
[
0.8736974596977234,
0.2286376655101776,
-0.47204673290252686
],
[
1.2198704481124878,
-0.11297430098056793,
0.01823543943464756
],
[
-0.8960697054862976,
-0.16813641786575317,
0.16522115468978882
],
[
-0.532905101776123,
0.33280834555625916,
0.020565690472722054
],
[
0.5432372093200684,
-0.29337334632873535,
0.11612492054700851
],
[
0.32779660820961,
-0.27894845604896545,
-0.3709927797317505
],
[
-1.2602996826171875,
0.2756035029888153,
-0.27916786074638367
],
[
-1.4990019798278809,
-0.07430119067430496,
0.15333585441112518
]
]
| null | [
[
11.436166763305664,
-1.4127780199050903,
-0.292959988117218
],
[
-1.4127780199050903,
-10.469683647155762,
-0.06600700318813324
],
[
-0.292959988117218,
-0.06600700318813324,
1.5528630018234253
]
]
| true | null | null | -111.67968 | null | 0.751819 | 1.508655 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:25:12 | 66264688928915631528121479287952009314992621945298414556988455196921773842567067172448460495806896967638218893792423610844824025743312055307364810221564 | PO_6626468892891563152812147 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T960_1_mp-1183144_elastic_9"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 2749789042527679041184521909652129022710582005441094547262359842931956469200909892823467020011702756215146148334645057726034082347586660016963247390162263 | CO_2749789042527679041184521 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al64 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 64 | [
[
7.884712219238281,
0,
0
],
[
0,
5.519298076629639,
0
],
[
0,
0,
24.758792877197266
]
]
| [
[
7.661802768707275,
4.883028030395508,
1.7003740072250366
],
[
6.784243106842041,
2.0493979454040527,
15.377388954162598
],
[
6.509681224822998,
3.7185609340667725,
3.740756034851074
],
[
6.648910045623779,
4.603122234344482,
15.545723915100098
],
[
4.084360122680664,
5.114044189453125,
3.287942886352539
],
[
2.5552620887756348,
2.2049930095672607,
13.148751258850098
],
[
6.592620849609375,
2.0215699672698975,
23.373735427856445
],
[
0.8268539905548096,
1.9571210145950317,
10.441004753112793
],
[
2.96266508102417,
0.9967740178108215,
5.635299205780029
],
[
0.47904500365257263,
4.5250349044799805,
17.693103790283203
],
[
2.052161931991577,
0.8307809829711914,
2.042362928390503
],
[
1.1885889768600464,
0.3189769983291626,
15.480978965759277
],
[
4.166391849517822,
2.5003418922424316,
3.4375600814819336
],
[
4.972075939178467,
5.1866888999938965,
19.85744285583496
],
[
5.486135005950928,
5.2667460441589355,
6.371748924255371
],
[
5.577676773071289,
0.7782490253448486,
17.44841194152832
],
[
3.3546059131622314,
2.437488079071045,
24.281665802001953
],
[
3.1317520141601562,
3.439565896987915,
10.575173377990723
],
[
5.0511040687561035,
0.989732027053833,
1.3333549499511719
],
[
7.797979831695557,
0.818494975566864,
13.06860637664795
],
[
6.288980007171631,
1.0754899978637695,
3.970072031021118
],
[
4.001294136047363,
0.874301016330719,
15.259834289550781
],
[
5.156017780303955,
3.744220018386841,
1.0117950439453125
],
[
2.8184690475463867,
4.7605438232421875,
13.267964363098145
],
[
0.9907850027084351,
5.155704021453857,
4.370421886444092
],
[
5.674958229064941,
3.415734052658081,
17.632320404052734
],
[
1.2402340173721313,
2.2941179275512695,
4.063882827758789
],
[
3.143594980239868,
2.188838005065918,
17.667848587036133
],
[
4.474748134613037,
3.425784111022949,
7.974213123321533
],
[
4.224959850311279,
3.3819830417633057,
15.12358570098877
],
[
2.4317948818206787,
3.7109830379486084,
1.9814590215682983
],
[
3.340989112854004,
4.7500457763671875,
17.285053253173828
],
[
0.14202700555324554,
3.7052979469299316,
6.645532131195068
],
[
2.0228540897369385,
0.7847390174865723,
20.099409103393555
],
[
1.8005529642105103,
4.7023539543151855,
8.4684476852417
],
[
2.0001308917999268,
3.7108399868011475,
19.72087287902832
],
[
0.32207998633384705,
0.9132400155067444,
6.495914936065674
],
[
7.332616806030273,
3.4525580406188965,
20.489261627197266
],
[
5.55247688293457,
2.531233072280884,
5.862930774688721
],
[
6.865857124328613,
0.7846180200576782,
21.137025833129883
],
[
2.0116500854492188,
2.1254870891571045,
7.9693098068237305
],
[
1.384050965309143,
4.93719482421875,
22.41616439819336
],
[
5.139712810516357,
2.0557339191436768,
13.025774002075195
],
[
7.6485490798950195,
2.2106831073760986,
1.7263610363006592
],
[
3.342052936553955,
0.6027629971504211,
11.003327369689941
],
[
5.984504222869873,
4.867072105407715,
23.54075813293457
],
[
6.207042217254639,
0.4816429913043976,
10.764677047729492
],
[
3.855703115463257,
0.8506399989128113,
22.35050392150879
],
[
6.837244033813477,
2.0728659629821777,
8.492364883422852
],
[
1.391327977180481,
2.122667074203491,
22.337480545043945
],
[
3.0599939823150635,
4.04246711730957,
5.811605930328369
],
[
0.22156399488449097,
1.8740609884262085,
18.055919647216797
],
[
6.51880407333374,
3.4856579303741455,
10.968738555908203
],
[
4.743143081665039,
2.3660240173339844,
19.970590591430664
],
[
4.317653179168701,
0.8521190285682678,
8.647775650024414
],
[
1.3836489915847778,
3.0461390018463135,
15.63114070892334
],
[
0.3540410101413727,
3.655519962310791,
13.468189239501953
],
[
3.795133113861084,
3.8006439208984375,
22.10479736328125
],
[
5.48020601272583,
4.845436096191406,
13.199556350708008
],
[
3.342052936553955,
5.197577953338623,
24.591249465942383
],
[
7.108170032501221,
5.110473155975342,
8.571593284606934
],
[
1.0179719924926758,
3.6323659420013428,
24.393178939819336
],
[
0.8421580195426941,
4.7576518058776855,
11.015755653381348
],
[
0.7303320169448853,
0.7175580263137817,
24.613630294799805
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10152284040436425689170972014529930676315004136644070255873779699862674938941929038435472733791146859230607102904691922364079192302559897158227101611340984 | 1 | VASP | DFT-PBE | null | [
[
-0.689338743686676,
-0.06214750185608864,
0.6140076518058777
],
[
-0.21244944632053375,
-0.9031476974487305,
-0.22543561458587646
],
[
0.39049509167671204,
0.7107117176055908,
0.2871136963367462
],
[
0.23526449501514435,
1.052910566329956,
-0.21881960332393646
],
[
0.34707486629486084,
0.41892921924591064,
1.1279618740081787
],
[
-0.6826176047325134,
-1.018283724784851,
-0.1451025903224945
],
[
-0.5022271275520325,
0.8925401568412781,
0.5966752767562866
],
[
0.13180285692214966,
-0.14079125225543976,
0.4600236713886261
],
[
0.7834032773971558,
1.0966259241104126,
0.18588782846927643
],
[
-0.4211852550506592,
0.6088851094245911,
0.5970980525016785
],
[
0.8264151811599731,
0.3654727041721344,
0.16218039393424988
],
[
0.5457785725593567,
0.22959457337856293,
-0.07123014330863953
],
[
-0.7472670674324036,
-0.5463714599609375,
0.4285917282104492
],
[
-0.7302594780921936,
-0.7405353784561157,
-0.1785721629858017
],
[
0.22241461277008057,
0.3773873746395111,
-0.6855525374412537
],
[
0.3567579686641693,
-0.2990293800830841,
0.5229460597038269
],
[
0.09745669364929199,
-0.3964516818523407,
1.041530966758728
],
[
0.7469925880432129,
-0.44772061705589294,
-0.037980999797582626
],
[
0.9097421169281006,
0.5462959408760071,
-0.4881354868412018
],
[
0.17858533561229706,
0.4789441227912903,
-0.043554581701755524
],
[
1.1320924758911133,
-1.2562257051467896,
-0.5434683561325073
],
[
-0.13972117006778717,
-0.9288544058799744,
-0.2797582447528839
],
[
0.7557925581932068,
-0.513431966304779,
0.7870064973831177
],
[
-0.49715495109558105,
0.8606337904930115,
-0.10142388939857483
],
[
-0.1268063336610794,
-0.8038774728775024,
-0.8867642283439636
],
[
0.351282000541687,
0.23147858679294586,
0.5942801237106323
],
[
-0.44895488023757935,
0.8542152643203735,
0.49596086144447327
],
[
-0.2487206608057022,
-0.7524279952049255,
0.09854760766029358
],
[
-0.3050411641597748,
0.48159152269363403,
1.5160012245178223
],
[
-0.04100719839334488,
0.7180917859077454,
0.40482789278030396
],
[
-1.0582612752914429,
-0.49898630380630493,
-0.4512869119644165
],
[
-0.7734437584877014,
0.6857101917266846,
0.47962629795074463
],
[
-0.018179919570684433,
-0.4374793767929077,
-1.2705930471420288
],
[
0.18055501580238342,
0.47435426712036133,
-0.625849723815918
],
[
0.9686135649681091,
0.7640294432640076,
0.032693929970264435
],
[
0.6593483686447144,
-0.5826629400253296,
0.4146537482738495
],
[
-0.6702640652656555,
0.11199051886796951,
-0.467997282743454
],
[
-0.389945924282074,
0.25282764434814453,
0.06524483114480972
],
[
-0.060780808329582214,
-0.1763409674167633,
0.5714333057403564
],
[
0.8098971843719482,
-0.17559295892715454,
-0.2969742715358734
],
[
0.4513542354106903,
-0.08137606084346771,
0.3347310423851013
],
[
-0.23201295733451843,
0.39785438776016235,
-1.8257437944412231
],
[
0.8981643915176392,
-0.08765103667974472,
-0.810438871383667
],
[
-0.6710256934165955,
0.11058910936117172,
0.17811931669712067
],
[
-0.044914938509464264,
0.3122507631778717,
0.46175700426101685
],
[
0.600018322467804,
-0.04465385898947716,
-0.2642119526863098
],
[
-0.6316336989402771,
1.3301169872283936,
0.6367052793502808
],
[
0.7665728330612183,
0.5951893329620361,
-1.341915249824524
],
[
-0.3634951710700989,
1.1707534790039062,
0.11421395093202591
],
[
-0.3349117636680603,
0.2584923505783081,
-0.7443119287490845
],
[
-0.31244590878486633,
-1.3854860067367554,
-0.3121550977230072
],
[
0.13435794413089752,
-0.37363290786743164,
0.1237160712480545
],
[
-0.9492215514183044,
-1.2689601182937622,
0.022170929238200188
],
[
-0.08593066036701202,
-0.054889608174562454,
0.1611592173576355
],
[
0.2226146012544632,
-0.48803773522377014,
-0.44722798466682434
],
[
0.8743603825569153,
-0.2574464976787567,
0.9362855553627014
],
[
-1.0936120748519897,
0.0339851900935173,
-0.9922351837158203
],
[
0.39810046553611755,
-0.4913645088672638,
-0.6535506248474121
],
[
0.030620969831943512,
-0.10886283218860626,
-0.5020626187324524
],
[
-0.5099904537200928,
-0.07673384994268417,
-0.14452804625034332
],
[
-0.49819809198379517,
-1.1322112083435059,
0.38050422072410583
],
[
-1.0872807502746582,
-0.9224459528923035,
1.4781999588012695
],
[
0.48509106040000916,
0.3986685872077942,
0.017583729699254036
],
[
0.08733098953962326,
0.6329982280731201,
-1.2724117040634155
]
]
| null | [
[
17.382509231567383,
0.7989839911460876,
-3.1226999759674072
],
[
0.7989839911460876,
38.237510681152344,
-0.031550999730825424
],
[
-3.1226999759674072,
-0.031550001353025436,
29.146211624145508
]
]
| true | null | null | -229.363251 | null | 1.019752 | 2.053816 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:58:43 | 12519732731267592385910007000187295427383087748180354432083354559578671357950245599704317414507427784110188812823846688059944763256743414649117761347042238 | PO_1251973273126759238591000 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter1_8_mp-1239196_elastic_B222_dist03_3_0"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 5967358251357778032255024488642620322775279770490508914333078477014663394442597892699607303528095600802126345103778846003462356323292312930809041623438002 | CO_5967358251357778032255024 | 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
]
]
| [
[
0.12086900323629379,
0.03723499923944473,
4.699004173278809
],
[
0.17358799278736115,
0.0709419995546341,
13.98884391784668
],
[
1.505784034729004,
2.4944729804992676,
4.7293782234191895
],
[
1.520022988319397,
2.500480890274048,
13.922307968139648
],
[
1.4529130458831787,
-2.382011890411377,
4.703197956085205
],
[
1.5101109743118286,
-2.3400990962982178,
13.984695434570312
],
[
2.804414987564087,
0.06208699941635132,
4.717994213104248
],
[
2.850961923599243,
0.08752399682998657,
13.95903491973877
],
[
1.5666320323944092,
-0.7855330109596252,
7.002457141876221
],
[
1.461817979812622,
-0.7425780296325684,
16.01453971862793
],
[
2.9325029850006104,
1.6467399597167969,
7.033005237579346
],
[
2.7712080478668213,
1.6789050102233887,
15.910787582397461
],
[
2.891653060913086,
-3.2110629081726074,
7.053504943847656
],
[
3.0237510204315186,
-3.1566929817199707,
15.922144889831543
],
[
4.268520832061768,
-0.8105239868164062,
7.032394886016846
],
[
4.2576470375061035,
-0.7240390181541443,
15.800419807434082
],
[
0.08878300338983536,
0.0033629999961704016,
0.5937970280647278
],
[
0.12342000007629395,
0.0650079995393753,
9.385467529296875
],
[
1.442723035812378,
2.433427095413208,
0.5091609954833984
],
[
1.4714009761810303,
2.4502830505371094,
9.369153022766113
],
[
1.6246869564056396,
-2.3609819412231445,
0.4230949878692627
],
[
1.4932880401611328,
-2.32525897026062,
9.360427856445312
],
[
2.908750057220459,
0.05994400009512901,
0.3513129949569702
],
[
2.8724119663238525,
0.027564000338315964,
9.301227569580078
],
[
1.507228970527649,
0.898622989654541,
2.430946111679077
],
[
1.5096460580825806,
0.9032679796218872,
11.657782554626465
],
[
2.9375159740448,
3.2970569133758545,
2.39595103263855
],
[
2.906481981277466,
3.299359083175659,
11.642020225524902
],
[
2.9065849781036377,
-1.5125670433044434,
2.429966926574707
],
[
2.888261079788208,
-1.5220470428466797,
11.662420272827148
],
[
4.233911037445068,
0.91041100025177,
2.4498229026794434
],
[
4.232649803161621,
0.8801299929618835,
11.665305137634277
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 13184390470540073623076003393154587742664787982847065836744948963399971312312945250574078186843455858056249829191728980248930660620469063614131396859498194 | 1 | VASP | DFT-PBE | null | [
[
2.156567335128784,
0.44331488013267517,
0.22992028295993805
],
[
2.442352771759033,
0.17151427268981934,
-3.9920334815979004
],
[
-0.4618769884109497,
-2.6003193855285645,
-0.025892019271850586
],
[
-0.26245713233947754,
-2.759915351867676,
-3.087293863296509
],
[
0.5936328768730164,
2.4405570030212402,
0.20457032322883606
],
[
0.6638384461402893,
2.1958818435668945,
-1.8511199951171875
],
[
-1.761347770690918,
-0.2197803407907486,
0.0656343474984169
],
[
-2.03828763961792,
-0.1532796174287796,
-1.7892229557037354
],
[
1.801221489906311,
0.19658498466014862,
0.07820551842451096
],
[
0.8027640581130981,
-0.5248115658760071,
-8.354053497314453
],
[
-0.5983098149299622,
-2.411053419113159,
0.09927365928888321
],
[
-0.020931139588356018,
-0.8814759850502014,
-7.308720111846924
],
[
0.349624902009964,
2.4111783504486084,
-0.1259353756904602
],
[
-0.4765908718109131,
1.782618522644043,
-7.548221111297607
],
[
-2.0920393466949463,
0.4056500196456909,
0.12623022496700287
],
[
-1.834041714668274,
0.7315165996551514,
-5.3518595695495605
],
[
1.4095089435577393,
0.45928025245666504,
4.819223403930664
],
[
2.258179187774658,
-0.1109481006860733,
-0.2742382287979126
],
[
1.1211535930633545,
-0.9355313181877136,
6.62979793548584
],
[
0.5388721823692322,
-2.2621023654937744,
-0.13200880587100983
],
[
-0.13838985562324524,
0.9343433976173401,
7.447021961212158
],
[
-0.15221242606639862,
1.878725290298462,
-0.03105722926557064
],
[
-0.8469179272651672,
0.5799130797386169,
8.470088958740234
],
[
-2.2112882137298584,
0.5176935791969299,
0.07480955868959427
],
[
2.4675848484039307,
-0.24893620610237122,
2.032613515853882
],
[
2.1627984046936035,
-0.21356429159641266,
-0.05596860870718956
],
[
0.20967352390289307,
-3.650489568710327,
3.770354986190796
],
[
0.015385660342872143,
-2.4161956310272217,
0.2043837308883667
],
[
-0.8843920230865479,
2.5466597080230713,
2.800401449203491
],
[
-0.4560216963291168,
2.185270071029663,
-0.03851819038391113
],
[
-2.638798475265503,
-0.4004562199115753,
2.8114864826202393
],
[
-2.1192362308502197,
-0.09188728034496307,
0.10227692872285843
]
]
| null | [
[
132.1585693359375,
0.49079200625419617,
0.1305689960718155
],
[
0.49079200625419617,
146.666015625,
-1.253363013267517
],
[
0.1305689960718155,
-1.253363013267517,
141.3489532470703
]
]
| true | null | null | -88.592072 | null | 3.861842 | 8.532056 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:34:02 | 921799527087034965533439960915648291968497998445402295029968473820613584033608356455025117738917518881737907263929767150004992089076850299042476864889220 | PO_9217995270870349655334399 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T240_1_mp-1183144_elastic_4"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 10923717013215443981588182617081360388574659075636637322287042429522362994397029625866245936341484727433645544831065084727359331077422778644454067628260104 | CO_1092371701321544398158818 | 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
]
]
| [
[
0.3428640067577362,
0.33991000056266785,
0.3264630138874054
],
[
0.3345029950141907,
0.34407299757003784,
3.9933230876922607
],
[
0.34599000215530396,
4.011125087738037,
0.3334349989891052
],
[
0.3342610001564026,
4.015128135681152,
4.064606189727783
],
[
4.004947185516357,
0.33529001474380493,
0.3376440107822418
],
[
4.044219970703125,
0.29371100664138794,
4.024493217468262
],
[
4.037860870361328,
3.9877541065216064,
0.33629098534584045
],
[
4.025908946990967,
4.046651840209961,
4.00095796585083
],
[
0.3243510127067566,
2.119128942489624,
2.113840103149414
],
[
0.32267099618911743,
2.1556038856506348,
5.813554763793945
],
[
0.35677701234817505,
5.81501579284668,
2.1437859535217285
],
[
0.3542560040950775,
5.814480781555176,
5.809619903564453
],
[
4.013401031494141,
2.1285769939422607,
2.149902105331421
],
[
4.0304388999938965,
2.112546920776367,
5.823660850524902
],
[
4.048338890075684,
5.837112903594971,
2.135529041290283
],
[
4.00842809677124,
5.785239219665527,
5.822192192077637
],
[
2.1442930698394775,
0.29259198904037476,
2.124833106994629
],
[
2.1482889652252197,
0.3476110100746155,
5.810918807983398
],
[
2.123300075531006,
4.003599166870117,
2.1354820728302
],
[
2.1626479625701904,
4.0070481300354,
5.8574628829956055
],
[
5.814476013183594,
0.344745010137558,
2.13606595993042
],
[
5.821238040924072,
0.334881991147995,
5.815523147583008
],
[
5.891986846923828,
4.010438919067383,
2.1528360843658447
],
[
5.80211877822876,
4.011048793792725,
5.820697784423828
],
[
2.1440811157226562,
2.1167240142822266,
0.29149800539016724
],
[
2.1084909439086914,
2.134676933288574,
4.01572322845459
],
[
2.1587820053100586,
5.799589157104492,
0.34918299317359924
],
[
2.140655994415283,
5.85945987701416,
4.0251078605651855
],
[
5.793428897857666,
2.1437270641326904,
0.3546859920024872
],
[
5.84119176864624,
2.144850015640259,
4.000009059906006
],
[
5.824742794036865,
5.809881210327148,
0.3443869948387146
],
[
5.847062110900879,
5.78843879699707,
4.015268802642822
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9424623855161838910052499320991013078137821324057735530411854623527285222927248777106971982105899878741315664049812103993906012561678357458650316321038964 | 1 | VASP | DFT-PBE | null | [
[
-0.5048220157623291,
-0.5848087668418884,
-0.45106396079063416
],
[
-0.45167630910873413,
-0.4849848747253418,
-0.20883740484714508
],
[
-0.46178585290908813,
-0.4327397644519806,
-0.49494314193725586
],
[
0.022922629490494728,
-0.42685461044311523,
-0.851349949836731
],
[
-0.25340840220451355,
-0.5366784930229187,
-0.4864838719367981
],
[
-0.5963473916053772,
0.06611265987157822,
-0.5023950338363647
],
[
-0.546061098575592,
-0.2116946130990982,
0.019967859610915184
],
[
-0.6669740080833435,
-0.90269535779953,
-0.4801437258720398
],
[
0.03337110951542854,
0.531062662601471,
0.5331087112426758
],
[
-0.397569864988327,
0.17301365733146667,
0.5518443584442139
],
[
-0.5355193614959717,
0.4263121783733368,
0.39672940969467163
],
[
-0.4753999412059784,
0.5346676111221313,
0.6768175959587097
],
[
-0.6195881962776184,
0.5556900501251221,
0.5698734521865845
],
[
-0.49102160334587097,
0.6814307570457458,
-0.055774759501218796
],
[
-0.5860874652862549,
-0.11469604820013046,
0.4228620231151581
],
[
-0.2643204927444458,
0.7712358236312866,
0.4948796331882477
],
[
0.4787144064903259,
0.20567959547042847,
0.5479483604431152
],
[
0.30752667784690857,
-0.58088618516922,
0.37622302770614624
],
[
0.6897536516189575,
-0.45991212129592896,
0.611402690410614
],
[
0.36526650190353394,
-0.426045686006546,
-0.14746764302253723
],
[
0.5215502381324768,
-0.5886086225509644,
0.417050838470459
],
[
0.5132235884666443,
-0.544370710849762,
0.4712452292442322
],
[
-0.2961975932121277,
-0.40985172986984253,
0.3103116452693939
],
[
0.5458043217658997,
-0.4902069866657257,
0.4721581041812897
],
[
0.41198161244392395,
0.5963265895843506,
0.2216516137123108
],
[
0.9244316816329956,
0.47727951407432556,
-0.5377987623214722
],
[
0.36277613043785095,
0.49266108870506287,
-0.5553430914878845
],
[
0.47958463430404663,
-0.22966289520263672,
-0.5168267488479614
],
[
0.7069085836410522,
0.3009538948535919,
-0.6186743974685669
],
[
0.0249109398573637,
0.37710514664649963,
-0.27693483233451843
],
[
0.46489977836608887,
0.4744553864002228,
-0.5401225686073303
],
[
0.2931728959083557,
0.7607096433639526,
-0.36989784240722656
]
]
| null | [
[
103.69602966308594,
0.06106200069189072,
-0.0862639993429184
],
[
0.06106200069189072,
103.84819030761719,
0.12957599759101868
],
[
-0.0862639993429184,
0.12957599759101868,
103.71149444580078
]
]
| true | null | null | -106.519035 | null | 0.82926 | 1.220758 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:29:09 | 13042010022244331216698428104257841893030919553329541184853252711189524478467472944589817956560843943825890544229206852472362376113727696150939137825794852 | PO_1304201002224433121669842 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T960_0_mp-134_elastic_8"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 12632879598402409014214271566046240331143735539056684062084616409204684977431721868657728492821253367643121439442510313954143318525394711639193558959686802 | CO_1263287959840240901421427 | 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
]
]
| [
[
2.185305118560791,
2.083038091659546,
0.18379199504852295
],
[
0.5083439946174622,
2.001239061355591,
2.1383039951324463
],
[
2.3893609046936035,
0.1761319935321808,
1.9586230516433716
],
[
4.238007068634033,
0.12104599922895432,
0.023226000368595123
],
[
5.736207962036133,
2.562040090560913,
7.949221134185791
],
[
4.32866096496582,
2.1680281162261963,
2.59110689163208
],
[
6.1158127784729,
0.35803699493408203,
2.050117015838623
],
[
0.20924599468708038,
3.9130969047546387,
0.06620000302791595
],
[
2.181238889694214,
6.412715911865234,
8.028641700744629
],
[
0.614533007144928,
6.133315086364746,
2.1600749492645264
],
[
2.406810998916626,
4.165061950683594,
2.2279438972473145
],
[
3.208630084991455,
3.874272108078003,
7.707211017608643
],
[
5.119891166687012,
5.58585786819458,
0.2612450122833252
],
[
4.214009761810303,
6.144499778747559,
2.5257480144500732
],
[
6.237329006195068,
3.8611838817596436,
1.8541159629821777
],
[
0.00048099999548867345,
0.07860899716615677,
3.9722580909729004
],
[
2.208508014678955,
2.2183449268341064,
4.107234001159668
],
[
0.28344500064849854,
2.0343589782714844,
5.95599889755249
],
[
1.9412490129470825,
0.14965100586414337,
5.814262866973877
],
[
4.264500141143799,
0.027688000351190567,
4.015505790710449
],
[
6.122188091278076,
2.16205096244812,
4.392601013183594
],
[
3.9015560150146484,
1.8258320093154907,
6.039144992828369
],
[
6.079419136047363,
8.032800674438477,
6.176628112792969
],
[
0.01636200025677681,
3.9009320735931396,
3.770730972290039
],
[
2.2529120445251465,
6.533308982849121,
4.026835918426514
],
[
0.07226599752902985,
6.400815963745117,
5.815535068511963
],
[
1.783776044845581,
4.350293159484863,
5.930995941162109
],
[
4.140227794647217,
4.104177951812744,
4.608922004699707
],
[
6.297873020172119,
5.787191867828369,
4.01098108291626
],
[
3.9353549480438232,
6.185147762298584,
5.938838958740234
],
[
6.5409321784973145,
4.170051097869873,
6.2357258796691895
],
[
7.739614009857178,
0.8639310002326965,
7.9873809814453125
],
[
7.268678188323975,
6.572258949279785,
0.12087400257587433
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8319503300021146424366122602120080851464933052870993654934045169889217234810512492768237666689969681629504043665332636889016661702142654885864763207351314 | 1 | VASP | DFT-PBE | null | [
[
-1.726463794708252,
-3.9142472743988037,
0.5364543795585632
],
[
-1.1627944707870483,
-0.008064529858529568,
-0.14642202854156494
],
[
-0.07758097350597382,
-0.13125747442245483,
0.29976925253868103
],
[
-0.007360499817878008,
-0.02184860035777092,
0.26749876141548157
],
[
-0.8711304664611816,
-1.1761629581451416,
-0.20415841042995453
],
[
-0.6630178689956665,
0.5991573333740234,
-1.4998682737350464
],
[
0.74149489402771,
-0.5289108157157898,
-0.1746663898229599
],
[
0.3535025715827942,
0.24648666381835938,
0.515505850315094
],
[
-0.4581141769886017,
-0.19945813715457916,
-0.04998850077390671
],
[
-0.7792575359344482,
-0.25504255294799805,
-0.052693821489810944
],
[
0.007039079908281565,
-0.0342959500849247,
-0.1415807157754898
],
[
3.5970427989959717,
3.517667770385742,
0.31666332483291626
],
[
-1.3158857822418213,
-0.5362282395362854,
-0.8162164688110352
],
[
0.4071410298347473,
-0.7397865653038025,
-0.9480931162834167
],
[
0.4496387541294098,
0.7463799118995667,
1.729800820350647
],
[
-0.31595370173454285,
0.3823367655277252,
-0.5691213011741638
],
[
-0.35047316551208496,
-0.15450216829776764,
-0.04160881042480469
],
[
-0.5439210534095764,
1.2056357860565186,
-0.6939444541931152
],
[
0.7137635350227356,
-0.014032100327312946,
1.4051175117492676
],
[
0.49971938133239746,
0.7092990279197693,
0.9305580854415894
],
[
0.4301018714904785,
-0.2877064347267151,
0.1602388322353363
],
[
0.6510977745056152,
0.3325093984603882,
0.48776745796203613
],
[
-0.36072275042533875,
0.12698599696159363,
-0.7281519174575806
],
[
0.5923093557357788,
0.5718172192573547,
0.5734385251998901
],
[
-0.9103797078132629,
-1.3907852172851562,
0.11743945628404617
],
[
0.3298063576221466,
-0.9735362529754639,
0.1636788249015808
],
[
-1.3147462606430054,
0.37598472833633423,
-1.787408471107483
],
[
0.24904324114322662,
-0.48359784483909607,
-0.8485839366912842
],
[
-0.08203262090682983,
0.6665934920310974,
-0.0020467699505388737
],
[
0.7081918120384216,
0.6819466948509216,
1.0258835554122925
],
[
-0.24575208127498627,
1.0135306119918823,
-1.029746174812317
],
[
0.7881495356559753,
0.2602618634700775,
0.9742358326911926
],
[
0.6675683856010437,
-0.5871740579605103,
0.2302517145872116
]
]
| null | [
[
33.03914260864258,
4.850597858428955,
3.1825079917907715
],
[
4.850597858428955,
35.13475799560547,
-3.2412970066070557
],
[
3.1825079917907715,
-3.2412970066070557,
37.50071716308594
]
]
| true | null | null | -115.349457 | null | 1.294485 | 5.041129 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:33:29 | 12899977500474618056964041543762613191774587874234228564128240879368705323573628137920742769032047005960716630606297385383248074212079106377127151265991568 | PO_1289997750047461805696404 | {"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_15"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 1897727420854638293627266041587530921469428363993221925553776085993529958785801181686740387725542775095435680546914107982285544527262575744005512071825167 | CO_1897727420854638293627266 | 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
]
]
| [
[
2.030553102493286,
0.08737199753522873,
3.0470409393310547
],
[
2.117150068283081,
1.9128429889678955,
1.3468519449234009
],
[
3.830950975418091,
0.1558140069246292,
5.002658843994141
],
[
1.9516689777374268,
0.07426600158214569,
9.430212020874023
],
[
0.07307100296020508,
1.8796340227127075,
9.302306175231934
],
[
0.11357700079679489,
0.1490660011768341,
7.4449238777160645
],
[
2.0678749084472656,
1.9964009523391724,
11.178955078125
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5773740155519657587211126556894970626889751883400782143373729025471296469468810854353851917094137037293731836087840585858323683067913880382703808946782830 | 1 | VASP | DFT-PBE | null | [
[
-0.22078445553779602,
-0.5730302333831787,
0.7658519148826599
],
[
-0.005604329984635115,
0.5901598930358887,
-0.3054306209087372
],
[
0.16474419832229614,
-0.04064385965466499,
-1.0720810890197754
],
[
0.5292266011238098,
-0.6576963067054749,
-0.5161007046699524
],
[
-0.27465173602104187,
1.1138633489608765,
0.293086439371109
],
[
-0.1038476899266243,
-0.5810579657554626,
0.8090820908546448
],
[
-0.08909127861261368,
0.14840419590473175,
0.025606969371438026
]
]
| null | [
[
-4.72984504699707,
-0.3215770125389099,
0.7646070122718811
],
[
-0.3215770125389099,
-0.8582220077514648,
0.32826098799705505
],
[
0.7646070122718811,
0.32826098799705505,
1.6078909635543823
]
]
| true | null | null | -22.206818 | null | 0.868803 | 1.184071 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:21:08 | 2516068575046596385733256184790238728460845483437119458436141158194665477094997969653547669877840365910425278619627464488662974513628062773636163063789075 | PO_2516068575046596385733256 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter0_T960_8_mp-1239196_vacancies_17"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 346767594368327442408646567288710993553922454084124532166912896616151586109869259974033018459550730831045860989602809212255344592991294709993048394900003 | CO_3467675943683274424086465 | 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
]
]
| [
[
0.15201300382614136,
0.0029200001154094934,
4.679471015930176
],
[
0.09670700132846832,
-0.07974400371313095,
13.986810684204102
],
[
1.5780349969863892,
2.4182379245758057,
4.7029500007629395
],
[
1.5266070365905762,
2.465796947479248,
13.940343856811523
],
[
3.9771668910980225,
2.957732915878296,
4.684765815734863
],
[
3.9832210540771484,
2.9424641132354736,
13.974383354187012
],
[
2.8466598987579346,
0.10078299790620804,
4.69136905670166
],
[
2.7776880264282227,
0.13454900681972504,
13.969827651977539
],
[
1.5584659576416016,
-0.8526480197906494,
7.061102867126465
],
[
1.5007009506225586,
-0.8025469779968262,
16.182607650756836
],
[
2.948232889175415,
1.6387540102005005,
7.05974006652832
],
[
2.959892988204956,
1.663769006729126,
16.154552459716797
],
[
2.8096048831939697,
-3.1454219818115234,
6.995026111602783
],
[
0.4701150059700012,
0.7896599769592285,
15.933684349060059
],
[
1.6463919878005981,
3.051590919494629,
7.032745838165283
],
[
1.845870018005371,
3.2095890045166016,
15.957498550415039
],
[
5.06411600112915,
1.3516340255737305,
0.36937499046325684
],
[
0.0855180025100708,
-0.08805400133132935,
9.314616203308105
],
[
1.3938100337982178,
2.290433883666992,
0.5004479885101318
],
[
1.5501470565795898,
2.483396053314209,
9.410431861877441
],
[
4.012517929077148,
2.944753885269165,
0.1802700012922287
],
[
4.002630233764648,
2.9561469554901123,
9.377490043640137
],
[
2.8584530353546143,
0.1310259997844696,
0.14135199785232544
],
[
2.7993528842926025,
0.17538900673389435,
9.298456192016602
],
[
1.546170949935913,
0.7719039916992188,
2.3662400245666504
],
[
1.6046520471572876,
0.8213850259780884,
11.614887237548828
],
[
3.0170750617980957,
3.2793169021606445,
2.42451810836792
],
[
2.9574859142303467,
3.250746965408325,
11.685924530029297
],
[
2.7845420837402344,
-1.560554027557373,
2.3865509033203125
],
[
2.8519320487976074,
-1.5398629903793335,
11.714561462402344
],
[
4.270915985107422,
0.9537100195884705,
2.395869016647339
],
[
4.293909072875977,
1.0068169832229614,
11.629402160644531
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 8269049652321601944330427338415993605007911551116551523150726134469308044935819870542325858293811603682579719228310817128664695863823341796312595121968911 | 1 | VASP | DFT-PBE | null | [
[
6.216955184936523,
-6.8765716552734375,
-1.0776638984680176
],
[
5.037413120269775,
-7.859180927276611,
-3.542489528656006
],
[
5.463257789611816,
-7.392722129821777,
-1.1490521430969238
],
[
5.307407855987549,
-8.14602279663086,
-3.6840455532073975
],
[
-4.490489482879639,
5.804171562194824,
1.020544171333313
],
[
-4.373671531677246,
5.842102527618408,
0.1544114649295807
],
[
-6.238489151000977,
6.861506938934326,
0.03268257901072502
],
[
-6.190626621246338,
6.5635457038879395,
-0.24495573341846466
],
[
5.269626140594482,
-5.908838272094727,
0.07503397762775421
],
[
1.996428370475769,
-2.424680233001709,
-14.938905715942383
],
[
5.661625385284424,
-7.026844501495361,
-0.07036788761615753
],
[
3.486287832260132,
-2.355729818344116,
-14.828890800476074
],
[
-4.841363430023193,
7.25679874420166,
-0.04616120085120201
],
[
2.6897213459014893,
14.855076789855957,
-12.440329551696777
],
[
-6.519373416900635,
8.39712142944336,
-0.011467290110886097
],
[
2.155522584915161,
13.155777931213379,
-13.764520645141602
],
[
-0.9225483536720276,
-12.328747749328613,
12.932886123657227
],
[
5.8453168869018555,
-6.859676361083984,
0.4188119173049927
],
[
-0.04185650870203972,
-10.083622932434082,
14.00229263305664
],
[
5.1136016845703125,
-6.7076592445373535,
1.258135199546814
],
[
-3.0365757942199707,
2.69638991355896,
13.683554649353027
],
[
-4.1385698318481445,
6.0715460777282715,
-0.22619085013866425
],
[
-2.14815616607666,
0.7258890867233276,
15.109552383422852
],
[
-5.757588863372803,
5.9126296043396,
-0.2600076496601105
],
[
6.299014568328857,
-6.988398551940918,
1.3300367593765259
],
[
6.6628642082214355,
-7.201327323913574,
-0.35925716161727905
],
[
4.293724060058594,
-6.215363025665283,
0.634662389755249
],
[
4.753511428833008,
-6.374256134033203,
0.2156010866165161
],
[
-6.355420112609863,
6.45524787902832,
2.6984446048736572
],
[
-6.7943830490112305,
7.150775909423828,
0.25399142503738403
],
[
-7.989187717437744,
6.09190559387207,
2.9354798793792725
],
[
-6.413981914520264,
6.909148693084717,
-0.11182282865047455
]
]
| null | [
[
225.93682861328125,
-128.5654296875,
-11.956708908081055
],
[
-128.5654296875,
277.9222106933594,
-26.206615447998047
],
[
-11.956708908081055,
-26.206615447998047,
153.20875549316406
]
]
| true | null | null | -42.012867 | null | 10.925384 | 19.561945 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:11:01 | 12850028268895015525738476715996315393570914004205330143697232697162821492263250554099526953279520215470772507300218510582878954050470743053117280819025599 | PO_1285002826889501552573847 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T240_1_mp-1183144_elastic_9"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 3466371703886567215689104570921212710115225503888342389501534579146305257868954779139457917670940303730972008507917974849622055781211763043752783939816425 | CO_3466371703886567215689104 | 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
]
]
| [
[
0.008547999896109104,
0.12180600315332413,
6.438797950744629
],
[
0.01658800058066845,
6.434330940246582,
3.4296910762786865
],
[
0.06503599882125854,
3.284708023071289,
0.17854399979114532
],
[
8.336657524108887,
3.268415927886963,
3.234005928039551
],
[
3.3059709072113037,
0.021757999435067177,
6.433976173400879
],
[
3.303144931793213,
6.430490016937256,
3.2842650413513184
],
[
3.217423915863037,
3.3474440574645996,
6.425229072570801
],
[
3.223310947418213,
3.3602449893951416,
3.242300033569336
],
[
1.764037013053894,
1.5661840438842773,
1.7773269414901733
],
[
1.6702899932861328,
1.6898130178451538,
4.811999797821045
],
[
1.6300469636917114,
4.913060188293457,
1.737625002861023
],
[
1.6672730445861816,
4.86873722076416,
4.855368137359619
],
[
4.78755521774292,
1.5600700378417969,
1.7885830402374268
],
[
4.843550205230713,
1.6556299924850464,
4.843606948852539
],
[
4.940342903137207,
4.895133972167969,
1.5678919553756714
],
[
4.934123992919922,
4.728219032287598,
4.842864036560059
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 5988556447914005563590767382324562345957882057472364953479065032540382049806448253047199887985178088983058813032621777997169363839831321748273364509908981 | 1 | VASP | DFT-PBE | null | [
[
-0.07421328127384186,
-0.01417757011950016,
0.11274883896112442
],
[
-0.5103248357772827,
0.1838390827178955,
-0.22449862957000732
],
[
-0.11550694704055786,
-0.16253866255283356,
-0.10430850088596344
],
[
-0.27298831939697266,
-0.04946770891547203,
-0.003103499999269843
],
[
-0.2641671895980835,
0.06350284069776535,
-0.05773463845252991
],
[
-0.05320657044649124,
-0.38966840505599976,
0.3957100510597229
],
[
-0.06685873866081238,
-0.4083428978919983,
0.5166840553283691
],
[
0.1814703345298767,
-0.13081754744052887,
-0.16596083343029022
],
[
-0.2694140374660492,
0.07401841133832932,
-0.37702012062072754
],
[
0.13919614255428314,
0.07861016690731049,
0.22564063966274261
],
[
0.03492489829659462,
0.2682856023311615,
-0.38773030042648315
],
[
-0.1767786145210266,
-0.08877269178628922,
0.26543623208999634
],
[
0.3839026987552643,
0.368746280670166,
-0.3459445834159851
],
[
0.2767108678817749,
0.1442546546459198,
-0.006706759799271822
],
[
0.29189449548721313,
-0.14225080609321594,
0.10387825220823288
],
[
0.49531254172325134,
0.20469802618026733,
0.05294574052095413
]
]
| null | [
[
-6.98367977142334,
0.6596230268478394,
1.0799609422683716
],
[
0.6596230268478394,
-5.327942848205566,
-0.5955430269241333
],
[
1.0799609422683716,
-0.5955430269241333,
-5.242753028869629
]
]
| true | null | null | -54.520363 | null | 0.398593 | 0.661949 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:43:49 | 10946252642503987953507264065410076580956778520951132422460717126655758235148459295046128687137337113019870780153358439129126689121209519571628977329773088 | PO_1094625264250398795350726 | {"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 | 6273266208969134225557615866250348458939492763195374099024162747214412132993192431718758607663721431619308585334324496071605040766135681656490845613277288 | CO_6273266208969134225557615 | 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
]
]
| [
[
0.2619369924068451,
0.19020600616931915,
4.889246940612793
],
[
4.514750003814697,
0.7905070185661316,
15.030267715454102
],
[
2.5782089233398438,
1.378237009048462,
4.914368152618408
],
[
3.293994903564453,
2.2300031185150146,
13.807621955871582
],
[
3.332763910293579,
3.337264060974121,
3.150860071182251
],
[
3.4169108867645264,
0.1543630063533783,
12.801557540893555
],
[
4.909891128540039,
2.6469368934631348,
5.003712177276611
],
[
6.134047031402588,
2.2883388996124268,
14.08772087097168
],
[
0.8648520112037659,
1.8881969451904297,
6.816717147827148
],
[
4.969223976135254,
2.9129021167755127,
16.407840728759766
],
[
4.028042793273926,
0.6936349868774414,
6.751321792602539
],
[
1.9593509435653687,
0.44408100843429565,
14.883636474609375
],
[
4.409206867218018,
2.568981885910034,
8.504899978637695
],
[
0.5799030065536499,
0.5736330151557922,
16.787490844726562
],
[
3.1624910831451416,
3.225127935409546,
6.612033843994141
],
[
2.725835084915161,
2.0525240898132324,
16.411205291748047
],
[
1.0959500074386597,
2.3789470195770264,
18.33209228515625
],
[
1.6448099613189697,
3.6986989974975586,
8.470743179321289
],
[
4.125891208648682,
1.0787279605865479,
18.16811180114746
],
[
3.0321919918060303,
3.2487990856170654,
10.384751319885254
],
[
3.500943899154663,
3.462383985519409,
18.329341888427734
],
[
2.480707883834839,
1.2668119668960571,
8.428702354431152
],
[
2.591377019882202,
1.5218780040740967,
1.3881069421768188
],
[
0.8359389901161194,
1.7851979732513428,
9.81804370880127
],
[
1.129402995109558,
2.0685720443725586,
3.2158639430999756
],
[
4.688711166381836,
2.058264970779419,
11.735862731933594
],
[
4.92028284072876,
2.6913509368896484,
1.5312169790267944
],
[
0.5056740045547485,
0.23092900216579437,
12.73142147064209
],
[
4.131982803344727,
0.8511210083961487,
3.142622947692871
],
[
2.0410709381103516,
1.6969900131225586,
11.798246383666992
],
[
0.335532009601593,
0.3341760039329529,
1.4782559871673584
],
[
3.8829989433288574,
0.41080400347709656,
10.283599853515625
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 2713780233498431512370169164480189177413712203672248468934109071404156551927605582987030807329244918147257570338908019544651668732133696161194813236578531 | 1 | VASP | DFT-PBE | null | [
[
-0.29108378291130066,
0.1463630497455597,
0.25165730714797974
],
[
0.40326353907585144,
-0.5578165650367737,
-0.515735924243927
],
[
-0.032535478472709656,
0.27580755949020386,
1.1128968000411987
],
[
-0.11552345752716064,
0.20309188961982727,
-0.3612290024757385
],
[
0.592692494392395,
-0.4210647940635681,
0.9558534026145935
],
[
0.08592139184474945,
1.7918051481246948,
1.2654142379760742
],
[
-0.9712916612625122,
-0.03612985089421272,
-1.0407902002334595
],
[
-0.23740573227405548,
0.34586748480796814,
0.3922094702720642
],
[
0.4749574363231659,
0.5845699906349182,
-0.10132399946451187
],
[
0.940462589263916,
-0.2530204951763153,
0.2802284359931946
],
[
-0.28622978925704956,
-0.10324115306138992,
-0.9160603284835815
],
[
0.06762039661407471,
-0.058920811861753464,
0.11801592260599136
],
[
1.4667173624038696,
-0.07246162742376328,
-0.20063506066799164
],
[
-0.11712078005075455,
0.7851667404174805,
-0.16900373995304108
],
[
0.376820832490921,
-0.5557347536087036,
0.19626380503177643
],
[
-1.1363633871078491,
-0.7339025139808655,
-0.5374172925949097
],
[
0.3643569052219391,
-0.15717649459838867,
-0.7683687210083008
],
[
-0.20959553122520447,
-0.47258836030960083,
-0.6872147917747498
],
[
-0.12307900935411453,
-0.26152968406677246,
0.635217010974884
],
[
-0.18192267417907715,
0.30962619185447693,
0.13663583993911743
],
[
0.6152744889259338,
-0.07049716264009476,
0.9095120429992676
],
[
0.47748374938964844,
-0.6662062406539917,
-0.22983059287071228
],
[
0.5481159090995789,
0.12320715188980103,
0.3667953908443451
],
[
-1.2471823692321777,
1.1459760665893555,
1.5668307542800903
],
[
-0.5339424014091492,
0.29939594864845276,
-0.10522902011871338
],
[
0.23110191524028778,
-2.0537118911743164,
-1.2085816860198975
],
[
-0.24712027609348297,
0.6521199345588684,
-0.5446229577064514
],
[
-0.0849655419588089,
-0.5607553124427795,
-0.048729151487350464
],
[
-0.633580207824707,
0.21721431612968445,
0.6877020001411438
],
[
-0.4352482259273529,
0.48512598872184753,
-0.11084859073162079
],
[
-0.06356944888830185,
-0.3142390549182892,
-1.5566847324371338
],
[
0.30297383666038513,
-0.01632324978709221,
0.22701624035835266
]
]
| null | [
[
159.87075805664062,
-16.431076049804688,
10.11543083190918
],
[
-16.431076049804688,
155.115966796875,
4.055060863494873
],
[
10.11543083190918,
4.055060863494873,
172.66517639160156
]
]
| true | null | null | -86.591522 | null | 0.980463 | 2.39412 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:53:50 | 5295985581183384940260357949178657142125777654803433540653198660106912196801882439671276203266914382850600379438046363288841540003395611801990495025464089 | PO_5295985581183384940260357 | {"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_3"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 170134415125357144853283788283948148562078652742444629225345098746540372995577248922915270885543941227012329061983211577069637868646886290703380512821228 | CO_1701344151253571448532837 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al16 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 16 | [
[
5.861310005187988,
1.7583930492401123,
0
],
[
0,
5.861310005187988,
0
],
[
0,
0,
5.861310005187988
]
]
| [
[
0.38672199845314026,
0.45851001143455505,
0.2715040147304535
],
[
0.36703500151634216,
0.42296499013900757,
3.1949870586395264
],
[
0.5403680205345154,
3.2997748851776123,
0.25017398595809937
],
[
0.47615599632263184,
3.3385770320892334,
3.205070972442627
],
[
3.0606439113616943,
6.086784839630127,
0.3108150064945221
],
[
3.1509149074554443,
6.067313194274902,
3.1559929847717285
],
[
3.148266077041626,
3.169862985610962,
0.2869119942188263
],
[
3.220766067504883,
3.19315505027771,
3.173229932785034
],
[
1.7772350311279297,
1.7865060567855835,
1.7930560111999512
],
[
1.812932014465332,
1.7596169710159302,
4.58200216293335
],
[
1.7546039819717407,
4.698285102844238,
1.7517050504684448
],
[
1.7975900173187256,
4.737299919128418,
4.620622158050537
],
[
4.447776794433594,
1.573065996170044,
1.712656021118164
],
[
4.4422478675842285,
1.5503580570220947,
4.6717658042907715
],
[
4.548974990844727,
4.552371978759766,
1.6780990362167358
],
[
4.5301899909973145,
4.578265190124512,
4.690424919128418
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 6128769903452995981638997003372612132062495312168314957965510994965581166142157962897222436392067356390473953891034717199296700782163287228505142063213735 | 1 | VASP | DFT-PBE | null | [
[
-0.029717929661273956,
0.39557138085365295,
-0.24187731742858887
],
[
-0.5237920880317688,
0.23529857397079468,
0.04904329031705856
],
[
-0.6400576829910278,
0.244116872549057,
-0.3412115275859833
],
[
-1.1151206493377686,
0.20599417388439178,
0.18524546921253204
],
[
0.43503543734550476,
-0.07702670246362686,
-0.3415115475654602
],
[
0.49697571992874146,
-0.4188753068447113,
0.04644570127129555
],
[
0.09845752269029617,
-0.17839795351028442,
-0.45382699370384216
],
[
0.29349520802497864,
0.03927772119641304,
0.26731669902801514
],
[
-0.16235089302062988,
-0.003212010022252798,
-0.21696996688842773
],
[
-0.09340686351060867,
0.06702107936143875,
0.4582200348377228
],
[
-0.4250859022140503,
0.3705521523952484,
-0.056507501751184464
],
[
-0.43400612473487854,
0.1190968006849289,
0.32276710867881775
],
[
0.9414123892784119,
-0.25556161999702454,
-0.19115452468395233
],
[
0.6785966753959656,
-0.2794618308544159,
0.29127004742622375
],
[
0.46435773372650146,
-0.16022822260856628,
-0.022058870643377304
],
[
0.015194280073046684,
-0.3041810095310211,
0.24481934309005737
]
]
| null | [
[
68.35623931884766,
19.284391403198242,
-0.1890770047903061
],
[
19.284391403198242,
53.521812438964844,
-0.08930700272321701
],
[
-0.1890770047903061,
-0.08930700272321701,
62.89697265625
]
]
| true | null | null | -47.346523 | null | 0.599484 | 1.149019 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:33:35 | 12674285753393907980308138576785339313744223327886906732943732737419576463288007857918182298920777610559037943449515345525659792200277767297460243267841164 | PO_1267428575339390798030813 | {"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 | 10603770673876224229624023766538288589861970700172143647894246528105442573559571176219784358491716828145442871101267995318463095882776217130990399277450861 | CO_1060377067387622422962402 | 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
]
]
| [
[
0.17778100073337555,
2.012058973312378,
3.146723985671997
],
[
0.24979400634765625,
1.9372570514678955,
15.576422691345215
],
[
0.004333999939262867,
6.124711036682129,
3.2736809253692627
],
[
0.09918200224637985,
6.076758861541748,
15.613253593444824
],
[
3.9686601161956787,
1.9104180335998535,
3.0674049854278564
],
[
4.021941184997559,
2.0435590744018555,
15.432120323181152
],
[
3.9821550846099854,
5.972905158996582,
3.1047799587249756
],
[
3.84171199798584,
5.880270957946777,
15.522171974182129
],
[
1.889022946357727,
10.207736015319824,
3.06984806060791
],
[
1.9153389930725098,
10.00890064239502,
15.471196174621582
],
[
1.9649180173873901,
3.9067630767822266,
3.1319239139556885
],
[
2.0668509006500244,
3.990725040435791,
15.461442947387695
],
[
5.8574538230896,
10.092920303344727,
2.889147996902466
],
[
5.848803997039795,
10.13297176361084,
15.32960033416748
],
[
5.832425117492676,
3.9153668880462646,
2.9549310207366943
],
[
5.699729919433594,
4.086656093597412,
15.438603401184082
],
[
1.985577940940857,
1.9009360074996948,
1.0999610424041748
],
[
1.9686830043792725,
1.8156169652938843,
13.730558395385742
],
[
1.8363159894943237,
5.841576099395752,
1.3100279569625854
],
[
2.073906898498535,
5.780643939971924,
13.721802711486816
],
[
5.728240966796875,
1.903306007385254,
1.1994960308074951
],
[
5.795316219329834,
2.035348892211914,
13.576119422912598
],
[
5.857357025146484,
5.81790018081665,
1.180441975593567
],
[
5.7874979972839355,
6.0108208656311035,
13.510810852050781
],
[
7.075883865356445,
0.11262299865484238,
4.9695281982421875
],
[
0.11228399723768234,
0.06764499843120575,
17.287405014038086
],
[
0.11678200215101242,
3.9992640018463135,
5.026378154754639
],
[
0.1137159988284111,
3.9922680854797363,
17.362937927246094
],
[
3.9796319007873535,
0.020907999947667122,
4.92040491104126
],
[
3.913693904876709,
0.03730199858546257,
17.30658531188965
],
[
3.963491916656494,
3.932229995727539,
4.9495320320129395
],
[
3.9867899417877197,
3.993375062942505,
17.285856246948242
],
[
1.9944720268249512,
0.14196699857711792,
9.314962387084961
],
[
1.9179149866104126,
10.240391731262207,
21.595815658569336
],
[
1.9369889497756958,
4.074519157409668,
9.413333892822266
],
[
2.007312059402466,
3.835495948791504,
21.702192306518555
],
[
5.82407283782959,
10.136958122253418,
9.474590301513672
],
[
5.844179153442383,
10.20878791809082,
21.825355529785156
],
[
5.879471778869629,
3.925960063934326,
9.41129207611084
],
[
5.708197116851807,
3.848690986633301,
21.729259490966797
],
[
0.13935700058937073,
2.0130319595336914,
9.101140022277832
],
[
0.18785500526428223,
1.9030189514160156,
21.45577049255371
],
[
0.004831000231206417,
5.987308025360107,
9.257493019104004
],
[
0.13645300269126892,
5.961846828460693,
21.522178649902344
],
[
4.092606067657471,
1.9776040315628052,
9.287522315979004
],
[
3.927597999572754,
1.997939944267273,
21.81412124633789
],
[
3.987010955810547,
5.959262847900391,
9.347542762756348
],
[
3.8613569736480713,
6.105481147766113,
21.66777992248535
],
[
0.030017999932169914,
0.04936600103974342,
7.441539764404297
],
[
0.010836999863386154,
10.114117622375488,
19.674867630004883
],
[
0.07731900364160538,
3.8965981006622314,
7.342796802520752
],
[
0.08179599791765213,
4.069331169128418,
19.710609436035156
],
[
3.94848895072937,
10.198657035827637,
7.395736217498779
],
[
3.875204086303711,
0.03488900139927864,
19.850976943969727
],
[
3.90460205078125,
4.010076999664307,
7.500891208648682
],
[
3.965718984603882,
3.9076709747314453,
19.820358276367188
],
[
2.0760810375213623,
2.09660005569458,
11.090167045593262
],
[
1.9644969701766968,
1.877737045288086,
23.465755462646484
],
[
1.9952919483184814,
5.930764198303223,
11.045034408569336
],
[
1.9738490581512451,
5.895925998687744,
23.51351547241211
],
[
5.920852184295654,
1.8566770553588867,
11.243165016174316
],
[
5.750186920166016,
1.963850975036621,
23.593154907226562
],
[
5.780170917510986,
5.88186502456665,
11.154318809509277
],
[
5.888317108154297,
5.8200812339782715,
23.59661293029785
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11099477486979055325136427818685524583968871175910569657688908952067914438981782084799474264611853546548937109171469758833768549158168444433010186594432552 | 1 | VASP | DFT-PBE | null | [
[
0.807578444480896,
-0.8173995018005371,
0.535956084728241
],
[
0.0923919528722763,
0.7250263690948486,
0.5231286883354187
],
[
0.6201065182685852,
0.37808769941329956,
0.6249274611473083
],
[
0.6958271265029907,
0.7114502787590027,
0.15851643681526184
],
[
-0.5901117324829102,
-0.06372398138046265,
0.2710384428501129
],
[
-0.514732301235199,
-0.823421061038971,
0.4265184998512268
],
[
-0.22673438489437103,
0.11126066744327545,
0.01485248003154993
],
[
0.46514350175857544,
1.3426029682159424,
0.0730474516749382
],
[
0.2404756247997284,
-0.3868809640407562,
0.03550836071372032
],
[
0.5591441988945007,
-0.07551965117454529,
-0.31134748458862305
],
[
0.4824211001396179,
0.5292283892631531,
-0.2710995376110077
],
[
-0.5877209901809692,
-0.8382226824760437,
0.2880696654319763
],
[
-0.6721143126487732,
-0.6210466027259827,
-0.6890890002250671
],
[
-1.027777910232544,
-0.45631882548332214,
-0.8783459663391113
],
[
-1.235779881477356,
0.6089094281196594,
-0.35590457916259766
],
[
0.12618860602378845,
-0.563904345035553,
-1.3134934902191162
],
[
0.061152659356594086,
-0.11383412778377533,
1.8594907522201538
],
[
0.27781403064727783,
-0.1409827470779419,
-0.9152699708938599
],
[
-0.012675030156970024,
0.011332860216498375,
0.2672175168991089
],
[
-0.5254539847373962,
0.6585549712181091,
-1.2663341760635376
],
[
-0.05687836930155754,
-0.3689829409122467,
0.7105856537818909
],
[
0.01097050029784441,
-0.20797747373580933,
1.3876773118972778
],
[
-0.19839555025100708,
0.1794411838054657,
1.1418604850769043
],
[
-0.1651761829853058,
-0.04234752058982849,
1.8656513690948486
],
[
0.38412144780158997,
-0.05904693156480789,
0.21682436764240265
],
[
0.23118695616722107,
-0.23431068658828735,
0.21708260476589203
],
[
0.20990782976150513,
0.5047318339347839,
-1.6881110668182373
],
[
0.44967037439346313,
0.16121910512447357,
-1.1492573022842407
],
[
0.11694654077291489,
-0.0061799599789083,
-0.9946680068969727
],
[
0.16424234211444855,
0.12566912174224854,
-0.5670065879821777
],
[
0.06594905257225037,
0.22953028976917267,
-0.30637988448143005
],
[
-0.265593022108078,
-0.08244702965021133,
0.6975007653236389
],
[
0.28070589900016785,
-0.7359925508499146,
-0.20294368267059326
],
[
0.22110261023044586,
-0.7717515826225281,
0.10611291229724884
],
[
0.23814870417118073,
-0.5302149653434753,
-0.9810680150985718
],
[
-0.05230125039815903,
0.9980897903442383,
-0.2050301432609558
],
[
-0.6342527270317078,
-0.7969221472740173,
0.5115649104118347
],
[
-0.83663409948349,
-1.084122657775879,
0.2379498928785324
],
[
-1.720845103263855,
0.17191088199615479,
0.8636115193367004
],
[
-0.2692600190639496,
1.1148558855056763,
0.670287549495697
],
[
1.0672391653060913,
-0.6820309162139893,
-0.11009377241134644
],
[
0.45157390832901,
0.5707803964614868,
-0.5590124130249023
],
[
1.3237770795822144,
1.2974841594696045,
-1.5769436359405518
],
[
0.4847574234008789,
0.543062150478363,
-0.2622702717781067
],
[
-0.5069454908370972,
-0.1929924339056015,
-0.24760262668132782
],
[
-0.3328631818294525,
-0.8402291536331177,
-0.9359791278839111
],
[
-0.11577346175909042,
0.32881101965904236,
-0.6601332426071167
],
[
0.2227751612663269,
-0.27454105019569397,
-0.1859440803527832
],
[
0.3924304246902466,
-0.2951037883758545,
-0.22661440074443817
],
[
0.03780601918697357,
-0.09368652105331421,
1.1987379789352417
],
[
0.4458391070365906,
0.6109232902526855,
1.494643211364746
],
[
0.29883694648742676,
0.1867409646511078,
1.5664713382720947
],
[
0.131478413939476,
0.22906000912189484,
1.1968536376953125
],
[
0.3802933990955353,
0.10812073945999146,
0.4496713876724243
],
[
0.010826930403709412,
0.16466398537158966,
0.15028345584869385
],
[
-0.245982363820076,
0.386353075504303,
0.30686309933662415
],
[
-0.13393943011760712,
-0.40106871724128723,
0.6754739880561829
],
[
-0.34956657886505127,
-0.312330037355423,
-0.7164677381515503
],
[
-0.15959471464157104,
0.5866934657096863,
1.2047053575515747
],
[
-0.24864201247692108,
-0.10800168663263321,
-0.25379061698913574
],
[
-0.08085145801305771,
-0.32479605078697205,
-1.4377082586288452
],
[
0.40840575098991394,
-0.2900916635990143,
-1.0546848773956299
],
[
-0.4944261312484741,
0.0999060571193695,
0.046697791665792465
],
[
-0.19625191390514374,
-0.038058921694755554,
-1.6727110147476196
]
]
| null | [
[
-11.22929573059082,
2.904505968093872,
-2.865291118621826
],
[
2.904505968093872,
20.845993041992188,
-1.9578479528427124
],
[
-2.865291118621826,
-1.9578479528427124,
40.46034622192383
]
]
| true | null | null | -200.831772 | null | 1.034433 | 2.43364 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:23:09 | 11909703289303775867165394868484813952092071041168813489613265025548301655311979967436373140502903799857570881469148354386222141633599705117930424854227635 | PO_1190970328930377586716539 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter0_T960_8_mp-1239196_elastic_15"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 4699352269715776885109359444048958431034378682263429863460180664529059311908967272631886488161252337762766913424530424586068129304774493866972329661994110 | CO_4699352269715776885109359 | 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
]
]
| [
[
0.2545669972896576,
0.2631259858608246,
0.2653999924659729
],
[
0.24270999431610107,
0.19714799523353577,
4.1123127937316895
],
[
0.22432099282741547,
4.053563117980957,
0.24119499325752258
],
[
0.0698309987783432,
4.124240875244141,
4.035035133361816
],
[
4.092531204223633,
0.251459002494812,
0.2574029862880707
],
[
4.0143890380859375,
0.14104799926280975,
4.0949177742004395
],
[
4.118838787078857,
4.135650157928467,
0.1408900022506714
],
[
4.068822860717773,
4.125569820404053,
4.062081813812256
],
[
0.15324200689792633,
2.0537490844726562,
2.0461180210113525
],
[
0.2625890076160431,
2.115699052810669,
5.928400993347168
],
[
0.24025499820709229,
5.945397853851318,
2.1066110134124756
],
[
0.2602970004081726,
5.87332010269165,
5.937311172485352
],
[
4.109495162963867,
2.0537030696868896,
2.1358020305633545
],
[
4.03133487701416,
2.075774908065796,
5.969327926635742
],
[
4.06280517578125,
6.007926940917969,
2.120368003845215
],
[
4.03904390335083,
5.991184234619141,
5.930065155029297
],
[
2.109740972518921,
0.1623629927635193,
2.076059103012085
],
[
2.077378988265991,
0.22125299274921417,
5.967966079711914
],
[
2.081331968307495,
4.091856956481934,
2.043365955352783
],
[
2.0506350994110107,
4.0814208984375,
6.017029762268066
],
[
5.925039768218994,
0.20615799725055695,
2.10479998588562
],
[
5.905831813812256,
0.25704899430274963,
5.881400108337402
],
[
6.026556015014648,
4.042097091674805,
2.0810348987579346
],
[
5.905406951904297,
4.060959815979004,
5.972644805908203
],
[
2.039017915725708,
2.0628089904785156,
0.17090100049972534
],
[
2.1097829341888428,
2.1126370429992676,
4.045936107635498
],
[
2.093264102935791,
5.895472049713135,
0.2325180023908615
],
[
2.1140549182891846,
5.9984540939331055,
4.070586204528809
],
[
5.911636829376221,
2.0895559787750244,
0.18217900395393372
],
[
5.9818220138549805,
2.09238600730896,
4.069610118865967
],
[
5.889130115509033,
5.910694122314453,
0.29152199625968933
],
[
5.886393070220947,
5.967827796936035,
4.062720775604248
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11630347955726873722796656505335085265772290033581600563431125667908153342547930794044516454352573906689436090405660162984475529320145804935756445470204560 | 1 | VASP | DFT-PBE | null | [
[
0.9244677424430847,
0.8975816369056702,
1.0036959648132324
],
[
1.7815393209457397,
2.1910691261291504,
-1.2569206953048706
],
[
1.591791033744812,
-0.7895634174346924,
1.7646456956863403
],
[
3.1734535694122314,
-1.0807456970214844,
-0.05592551827430725
],
[
-1.1673680543899536,
1.679969310760498,
1.590893268585205
],
[
-0.29972273111343384,
3.219592809677124,
-0.9941485524177551
],
[
-1.6555721759796143,
-1.4438822269439697,
2.779970169067383
],
[
-0.6900089383125305,
-1.0535098314285278,
-0.5337732434272766
],
[
2.4193978309631348,
0.8351274132728577,
1.2498493194580078
],
[
1.169811487197876,
0.7227983474731445,
-2.1828064918518066
],
[
1.6846873760223389,
-1.8595510721206665,
0.8306308388710022
],
[
0.7547827959060669,
-0.9544538259506226,
-1.5298407077789307
],
[
-0.9226797819137573,
1.0994970798492432,
0.34330686926841736
],
[
-0.7151980400085449,
0.9869592785835266,
-2.1071159839630127
],
[
-0.6615241169929504,
-2.70332407951355,
0.3492778241634369
],
[
-0.5833682417869568,
-2.290144920349121,
-1.3591915369033813
],
[
0.4597960114479065,
2.515605926513672,
0.7859400510787964
],
[
0.8762008547782898,
1.7442535161972046,
-2.0491738319396973
],
[
0.8285380005836487,
-1.0309522151947021,
1.104719638824463
],
[
1.251898169517517,
-1.0638152360916138,
-2.786820888519287
],
[
-1.579049825668335,
2.116635799407959,
0.9846120476722717
],
[
-1.1124168634414673,
1.226813793182373,
-0.772742748260498
],
[
-2.989644765853882,
-0.46279534697532654,
0.48691871762275696
],
[
-1.2909826040267944,
-0.6343690752983093,
-2.571317195892334
],
[
1.5468206405639648,
1.1320979595184326,
2.6676838397979736
],
[
0.30554506182670593,
0.6468544006347656,
-0.6344465017318726
],
[
0.9534687995910645,
-1.1405047178268433,
1.9527674913406372
],
[
0.07773657888174057,
-2.7474005222320557,
-0.5910460948944092
],
[
-1.687880039215088,
0.7973701357841492,
2.016666889190674
],
[
-2.0692615509033203,
0.47612813115119934,
-0.6036788821220398
],
[
-0.9105434417724609,
-1.1219738721847534,
0.7767196297645569
],
[
-1.464713454246521,
-1.911389708518982,
-0.6594076156616211
]
]
| null | [
[
117.75213623046875,
0.21312099695205688,
-0.36403799057006836
],
[
0.21312099695205688,
117.61341857910156,
0.2602500021457672
],
[
-0.36403799057006836,
0.2602500021457672,
117.39933013916016
]
]
| true | null | null | -100.128357 | null | 2.520424 | 3.543155 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:35:01 | 5286810056763874335443399907900401117088258510106604005303710713770465596095947941129239611341149751024329012035391581080289547964400073868493214822996607 | PO_5286810056763874335443399 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T960_0_mp-134_elastic_6"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 8619939207723084607679285980677815707768184949818441634717496612925793646322768877571652090291614576629310571986816367359169801522640788395778831644597876 | CO_8619939207723084607679285 | 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
],
[
2.2052559852600098,
0,
7.350852966308594
]
]
| [
[
0.2324099987745285,
0.19103999435901642,
0.31014901399612427
],
[
7.478333950042725,
0.14701999723911285,
4.033745765686035
],
[
7.441586971282959,
4.151088237762451,
0.36423200368881226
],
[
7.457671165466309,
4.066421985626221,
4.110910892486572
],
[
4.080809116363525,
0.12888899445533752,
0.3651230037212372
],
[
4.113062858581543,
0.1236720010638237,
4.091064929962158
],
[
4.138546943664551,
4.085220813751221,
0.32520800828933716
],
[
4.1067070960998535,
4.070349216461182,
4.040666103363037
],
[
7.437012195587158,
2.065696954727173,
2.0590949058532715
],
[
7.28236198425293,
2.1003570556640625,
5.936343193054199
],
[
7.511444091796875,
6.042733192443848,
2.109173059463501
],
[
7.365464210510254,
6.014256000518799,
5.959627151489258
],
[
4.075994968414307,
2.065139055252075,
2.082357883453369
],
[
3.9752259254455566,
2.0904500484466553,
5.803880214691162
],
[
4.107830047607422,
6.081377029418945,
2.0916569232940674
],
[
3.9818649291992188,
6.041232109069824,
5.824946880340576
],
[
2.1046030521392822,
0.13288499414920807,
2.1121459007263184
],
[
2.006232976913452,
0.08229400217533112,
5.800731182098389
],
[
2.0376999378204346,
4.0943708419799805,
2.088977098464966
],
[
2.0400869846343994,
4.03829288482666,
5.807796001434326
],
[
5.975511074066162,
0.10683199763298035,
2.0427279472351074
],
[
5.966296195983887,
0.14850600063800812,
5.828927040100098
],
[
6.036783218383789,
4.096793174743652,
2.0818710327148438
],
[
5.956939220428467,
4.053080081939697,
5.78314208984375
],
[
2.158898115158081,
2.122982978820801,
0.35086899995803833
],
[
2.0588510036468506,
2.1204919815063477,
4.068158149719238
],
[
2.1448559761047363,
6.048099040985107,
0.35032200813293457
],
[
2.085175037384033,
6.049471855163574,
4.051239013671875
],
[
6.192326068878174,
2.114809036254883,
0.16823500394821167
],
[
6.088677883148193,
2.08475399017334,
4.035977840423584
],
[
6.140843868255615,
6.031313896179199,
0.21267199516296387
],
[
6.004580020904541,
5.9928460121154785,
4.113101005554199
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9497653721212468783061505740611302193328035043179216397861964074481700219858254471516750068916150613012978359888325233664174563710339333501676335234964331 | 1 | VASP | DFT-PBE | null | [
[
6.847059726715088,
4.620803356170654,
7.229076385498047
],
[
4.663980484008789,
4.288573741912842,
-1.0557132959365845
],
[
5.522993087768555,
-0.46881765127182007,
6.772677421569824
],
[
3.7854256629943848,
0.005758590064942837,
-2.0072073936462402
],
[
1.8929191827774048,
3.18704891204834,
6.886353492736816
],
[
-0.706885039806366,
3.710158348083496,
-1.9644155502319336
],
[
1.7593557834625244,
-0.011307260021567345,
8.87123966217041
],
[
-0.7451665997505188,
-0.21147480607032776,
-0.9146962761878967
],
[
3.4566831588745117,
0.44200974702835083,
1.6070165634155273
],
[
-2.156905174255371,
-0.0002720099873840809,
-4.978926181793213
],
[
4.595517635345459,
-4.87095832824707,
1.7600328922271729
],
[
-0.41608425974845886,
-5.096303939819336,
-7.003641128540039
],
[
0.20957054197788239,
0.5542638897895813,
0.8203797340393066
],
[
-1.9210708141326904,
-0.10058543086051941,
-8.598605155944824
],
[
-0.7686248421669006,
-4.523845195770264,
1.9986952543258667
],
[
-2.0168137550354004,
-3.086002826690674,
-7.35392427444458
],
[
0.2299778312444687,
3.6960175037384033,
1.5369387865066528
],
[
-2.1583831310272217,
3.1370291709899902,
-7.4934282302856445
],
[
0.6087136268615723,
-0.33631637692451477,
0.8333913087844849
],
[
-1.197067379951477,
-0.38526466488838196,
-8.835243225097656
],
[
-4.034544944763184,
5.2938432693481445,
1.8672157526016235
],
[
-7.078763961791992,
5.06910514831543,
-7.001248359680176
],
[
-3.612765073776245,
-0.41826361417770386,
2.1406326293945312
],
[
-5.44849967956543,
-0.04146701842546463,
-6.534210681915283
],
[
2.006908655166626,
0.42315033078193665,
8.533695220947266
],
[
-0.09386266022920609,
-0.07467763870954514,
-0.8279390335083008
],
[
2.1296091079711914,
-3.0240273475646973,
7.512212753295898
],
[
0.20315007865428925,
-3.903108596801758,
-1.729081392288208
],
[
2.4731719493865967,
0.1864483654499054,
5.374110698699951
],
[
-4.051053524017334,
0.22803863883018494,
-1.6827542781829834
],
[
0.49082380533218384,
-3.6114046573638916,
6.942237377166748
],
[
-4.46935510635376,
-4.678164958953857,
-2.704936981201172
]
]
| null | [
[
131.86427307128906,
-1.0393359661102295,
45.4997444152832
],
[
-1.0393359661102295,
124.156005859375,
4.33583402633667
],
[
45.4997444152832,
4.33583402633667,
250.1424102783203
]
]
| true | null | null | -73.290871 | null | 6.291687 | 11.172386 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:34:29 | 12436254944325738122097142784368386402500310292107259480141147716140792598885462894268148079045383192701870186343811945365730383410185988581129804217351391 | PO_1243625494432573812209714 | {"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 | 9093192122795972574805581271666642359024409495858711742976768263251467652525521850839407955741638381159039490591609468654049247749647383786156912416366998 | CO_9093192122795972574805581 | 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
]
]
| [
[
0.5698170065879822,
0.2670249938964844,
0.3731229901313782
],
[
6.066449165344238,
0.266402006149292,
3.1167449951171875
],
[
0.5737980008125305,
3.1762309074401855,
0.31313300132751465
],
[
6.045936107635498,
3.196108102798462,
3.2171289920806885
],
[
3.3946468830108643,
0.28128498792648315,
0.4252060055732727
],
[
3.142235040664673,
0.30804699659347534,
3.083225965499878
],
[
3.3956899642944336,
3.1840429306030273,
0.36440399289131165
],
[
3.1784300804138184,
3.1780529022216797,
3.144758939743042
],
[
1.7753950357437134,
1.7718640565872192,
1.7853970527648926
],
[
1.5570069551467896,
1.7238529920578003,
4.51116418838501
],
[
1.8168840408325195,
4.592753887176514,
1.8114670515060425
],
[
1.5874810218811035,
4.685641765594482,
4.505451202392578
],
[
4.7751970291137695,
1.7723749876022339,
1.72809898853302
],
[
4.39654016494751,
1.7248549461364746,
4.56654691696167
],
[
4.744484901428223,
4.63516902923584,
1.7529109716415405
],
[
4.394053936004639,
4.703636169433594,
4.552704811096191
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 3365741920630005798210388790613047158530205246852535150830571421322519815953161711401387336727860872809175144015806008093442592788579857579460399802297814 | 1 | VASP | DFT-PBE | null | [
[
0.18625402450561523,
-0.2647385895252228,
0.07566534727811813
],
[
-0.23845922946929932,
-0.06722243875265121,
0.5855388045310974
],
[
0.12172172963619232,
0.508885383605957,
-0.054346609860658646
],
[
-0.3911456763744354,
0.19662867486476898,
0.37219253182411194
],
[
0.5194096565246582,
-0.14688080549240112,
-0.04551311954855919
],
[
0.24138304591178894,
-0.2104855626821518,
0.13486112654209137
],
[
0.6970640420913696,
0.32219597697257996,
-0.04527141898870468
],
[
0.04024641960859299,
-0.02061730995774269,
0.1958366483449936
],
[
0.08018895238637924,
0.0797354131937027,
0.02303927019238472
],
[
-0.6967825293540955,
-0.44632506370544434,
0.06236866116523743
],
[
-0.2829063832759857,
0.3501266539096832,
-0.41239485144615173
],
[
-0.6784433126449585,
0.1780887097120285,
0.02450832910835743
],
[
0.36432260274887085,
-0.08335310220718384,
-0.35501009225845337
],
[
-0.1531955748796463,
-0.564988911151886,
-0.06732702255249023
],
[
0.3832586407661438,
-0.050377991050481796,
-0.5525500178337097
],
[
-0.1928987354040146,
0.21930916607379913,
0.05840352922677994
]
]
| null | [
[
50.81093215942383,
-0.008435999974608421,
27.846710205078125
],
[
-0.008435999974608421,
61.516197204589844,
-0.0498649999499321
],
[
27.846710205078125,
-0.0498649999499321,
67.06392669677734
]
]
| true | null | null | -47.784832 | null | 0.516426 | 0.82982 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:23:22 | 3140400476128563827623330304227447912406395292282553839368220359315545186490171979265190074062942375853363950703591921064086633634762014152914896258654565 | PO_3140400476128563827623330 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T240_2_mp-998860_elastic_13"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 4998384105497906036078540237872533300717093993178238523719064212267858272505942594116508795772762020656970383201846048701536270040756910822015455047730813 | CO_4998384105497906036078540 | 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
]
]
| [
[
2.2985410690307617,
2.2662909030914307,
8.024909973144531
],
[
7.993480205535889,
2.276698112487793,
2.3700358867645264
],
[
2.3089330196380615,
8.047418594360352,
2.269329071044922
],
[
4.134497165679932,
0.06473000347614288,
0.08535999804735184
],
[
6.077258110046387,
2.085758924484253,
0.010084999725222588
],
[
4.022132873535156,
2.064018964767456,
2.020308017730713
],
[
6.123720169067383,
0.015917999669909477,
2.0766730308532715
],
[
0.043425001204013824,
4.0734639167785645,
0.027135999873280525
],
[
2.0308010578155518,
6.0718607902526855,
0.08245500177145004
],
[
8.056926727294922,
6.132023811340332,
2.0616190433502197
],
[
2.033518075942993,
4.049886226654053,
2.0504069328308105
],
[
4.066205024719238,
4.1143951416015625,
8.07635498046875
],
[
5.92299222946167,
5.859690189361572,
0.1248209998011589
],
[
4.049386978149414,
6.129426002502441,
1.9748120307922363
],
[
6.059508800506592,
4.04156494140625,
2.019252061843872
],
[
0.05241899937391281,
0.05394800007343292,
4.133145809173584
],
[
1.9834909439086914,
2.021615982055664,
4.06804895401001
],
[
0.07754500210285187,
2.0705559253692627,
6.140034198760986
],
[
2.1213200092315674,
0.11076299846172333,
6.074296951293945
],
[
4.111328125,
0.03112499974668026,
4.0449748039245605
],
[
6.109684944152832,
2.0672850608825684,
4.099366188049316
],
[
4.126548767089844,
2.104857921600342,
6.185262203216553
],
[
5.834187984466553,
0.17890800535678864,
5.851006031036377
],
[
0.08244399726390839,
4.1086859703063965,
4.052566051483154
],
[
2.0370280742645264,
6.152263164520264,
4.09357213973999
],
[
0.20708000659942627,
5.843692779541016,
5.917256832122803
],
[
2.059490919113159,
4.07722282409668,
6.135970115661621
],
[
4.09104585647583,
4.073348045349121,
4.096559047698975
],
[
6.207965850830078,
6.206050872802734,
4.146702766418457
],
[
4.134030818939209,
6.207709789276123,
6.0901198387146
],
[
6.222082138061523,
4.124314785003662,
6.144279956817627
],
[
0.6266540288925171,
0.7335289716720581,
0.7357479929924011
],
[
7.503383159637451,
7.498901844024658,
7.377339839935303
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 1605134778730762020197401289671992929735853920110245223435899637819616801932100714356031080163826809739155886243436553899886617371015589241609242116438738 | 1 | VASP | DFT-PBE | null | [
[
0.03952717036008835,
0.08585921674966812,
0.0032744999043643475
],
[
-0.14594171941280365,
0.20240582525730133,
-0.13633708655834198
],
[
-0.11101654171943665,
-0.12708765268325806,
0.03944677859544754
],
[
-0.10254163295030594,
-0.11679109185934067,
-0.2193460762500763
],
[
0.3690135180950165,
-0.29084888100624084,
0.2610419690608978
],
[
0.4376263916492462,
0.19559621810913086,
0.3992711007595062
],
[
0.08602505922317505,
0.26332736015319824,
-0.28276318311691284
],
[
0.101786307990551,
-0.10870849341154099,
0.39105933904647827
],
[
-0.1274060755968094,
0.4515926241874695,
-0.2116037905216217
],
[
0.2711821496486664,
0.0144055699929595,
-0.24332955479621887
],
[
0.1725056916475296,
0.30641746520996094,
0.17920398712158203
],
[
0.022702129557728767,
0.09244851022958755,
0.04906589910387993
],
[
-0.10645774006843567,
0.09607391804456711,
0.11898034065961838
],
[
0.21306313574314117,
-0.5616009831428528,
0.6751002669334412
],
[
-0.24805547297000885,
0.1813417673110962,
0.5108507871627808
],
[
0.03539038076996803,
0.003457810031250119,
0.009424599818885326
],
[
0.6282224655151367,
0.36028531193733215,
0.3028278350830078
],
[
-0.12033048272132874,
-0.2132291942834854,
0.09896264970302582
],
[
-0.16459929943084717,
-0.22240039706230164,
0.4210715889930725
],
[
-0.17128069698810577,
0.16338013112545013,
-0.15153750777244568
],
[
-0.5037699937820435,
0.45603182911872864,
0.0509159192442894
],
[
-0.1394031047821045,
0.3471919894218445,
-0.7944207191467285
],
[
0.06818012148141861,
0.21420353651046753,
0.20238451659679413
],
[
-0.14380255341529846,
0.21032948791980743,
0.19353261590003967
],
[
0.539754331111908,
-0.4374252259731293,
-0.1873723864555359
],
[
0.18901272118091583,
-0.25632330775260925,
-0.3340282142162323
],
[
0.5641607046127319,
-0.04854369908571243,
-0.5275719165802002
],
[
0.0010055999737232924,
0.1716463267803192,
0.0076864901930093765
],
[
-0.48916810750961304,
-0.7023093104362488,
-0.37651312351226807
],
[
-0.396267831325531,
-0.5920306444168091,
-0.019335269927978516
],
[
-0.582365095615387,
-0.2709050178527832,
-0.5002655386924744
],
[
-0.4123092293739319,
-0.45355424284935,
-0.3768109381198883
],
[
0.2255270630121231,
0.5857594013214111,
0.4470812678337097
]
]
| null | [
[
22.68136215209961,
1.932955026626587,
2.9856669902801514
],
[
1.932955026626587,
22.19445037841797,
4.448966026306152
],
[
2.9856669902801514,
4.448966026306152,
21.968412399291992
]
]
| true | null | null | -118.892914 | null | 0.484711 | 0.935033 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:36:46 | 10800510524654790639517960508733167484246503941908508138411488504943465105471769399523634899869495086022666483926018467889532593590841496527415586810640537 | PO_1080051052465479063951796 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T240_0_mp-134_interstitials_FCC2_19"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 12971515638510994839941652647604287751149962989280686027824417754418081595674810142829438992012074859261840824690389354149452009389536694282364718844955187 | CO_1297151563851099483994165 | 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
]
]
| [
[
2.902066946029663,
-4.828074932098389,
13.920357704162598
],
[
1.6056040525436401,
2.430649995803833,
4.66549015045166
],
[
4.231521129608154,
-2.292073965072632,
14.030259132385254
],
[
1.5149580240249634,
-2.3710339069366455,
4.780521869659424
],
[
1.494776964187622,
-2.4628729820251465,
14.003637313842773
],
[
3.0455880165100098,
0.185931995511055,
4.617086887359619
],
[
2.9752910137176514,
0.08411899954080582,
13.976800918579102
],
[
1.3280010223388672,
-0.8873649835586548,
7.069870948791504
],
[
1.393604040145874,
-0.7881060242652893,
16.31891632080078
],
[
2.8394200801849365,
1.460832953453064,
7.046960830688477
],
[
2.859415054321289,
1.6847020387649536,
16.366966247558594
],
[
2.996575117111206,
-3.2170848846435547,
7.019876956939697
],
[
3.001534938812256,
-3.2875359058380127,
16.22321128845215
],
[
4.372150897979736,
-0.7955899834632874,
6.9682769775390625
],
[
4.460464000701904,
-0.8349149823188782,
16.263927459716797
],
[
2.7959439754486084,
-4.7115349769592285,
0.15306800603866577
],
[
0.03453800082206726,
-0.04431400075554848,
9.094264030456543
],
[
1.454563021659851,
2.4267311096191406,
0.1998489946126938
],
[
4.157546043395996,
-2.473162889480591,
9.355147361755371
],
[
1.5722880363464355,
-2.5837109088897705,
0.18022200465202332
],
[
4.187244892120361,
2.471323013305664,
9.389627456665039
],
[
2.8276240825653076,
0.1654829978942871,
0.0016449999529868364
],
[
2.895711898803711,
-0.08636900037527084,
9.302221298217773
],
[
1.3912030458450317,
0.9908450245857239,
2.271941900253296
],
[
1.2746740579605103,
1.0105129480361938,
11.580179214477539
],
[
2.980721950531006,
3.425762891769409,
2.274113893508911
],
[
2.934159994125366,
3.3722341060638428,
11.688068389892578
],
[
2.929692029953003,
-1.520974040031433,
2.3527920246124268
],
[
2.8952269554138184,
-1.5418280363082886,
11.744951248168945
],
[
4.312070846557617,
0.8881099820137024,
2.4287049770355225
],
[
4.379546165466309,
0.8347569704055786,
11.742536544799805
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 12148930735934377457823814620251767180373356448152901608950243788410771379897564894941037908439542717932104010313248755123604464059253985940263786381615666 | 1 | VASP | DFT-PBE | null | [
[
0.5585891604423523,
-0.34685924649238586,
0.32789838314056396
],
[
-0.5085747838020325,
0.4973889887332916,
-0.020462730899453163
],
[
0.7113109230995178,
-0.5736599564552307,
-0.3940056264400482
],
[
0.36845847964286804,
0.19294516742229462,
-0.28756311535835266
],
[
-0.44731202721595764,
0.41337767243385315,
0.11342927068471909
],
[
-0.18163619935512543,
-0.8443194031715393,
0.3037348985671997
],
[
-0.6879181265830994,
0.3227314054965973,
0.25845327973365784
],
[
0.7640810012817383,
-0.1975141167640686,
-0.8038570284843445
],
[
0.637851893901825,
-0.2223987728357315,
0.1670915186405182
],
[
0.2444298267364502,
0.5133225917816162,
0.014880750328302383
],
[
0.4504076838493347,
-0.015035180374979973,
-0.25140222907066345
],
[
-0.5142109394073486,
-0.041872408241033554,
-0.426775723695755
],
[
-0.5296875834465027,
0.2546791732311249,
0.549136757850647
],
[
-0.4102206230163574,
-0.21235312521457672,
-0.5325205326080322
],
[
-0.6852226853370667,
0.3831920921802521,
0.594864547252655
],
[
0.36956068873405457,
-1.7790334224700928,
-0.8249738216400146
],
[
-0.34737443923950195,
0.36384105682373047,
1.3868046998977661
],
[
0.2543478310108185,
1.3826625347137451,
-1.1775015592575073
],
[
0.4542710781097412,
0.004039329942315817,
-0.11808335036039352
],
[
-0.7180320024490356,
1.6299315690994263,
-0.7257524728775024
],
[
0.0679154098033905,
-0.3311147391796112,
-0.07077570259571075
],
[
0.14295297861099243,
-1.0669307708740234,
0.057955749332904816
],
[
-0.11790596693754196,
0.3484882712364197,
0.3492351472377777
],
[
0.3745661973953247,
-0.5776814222335815,
1.2778899669647217
],
[
0.9857833385467529,
-0.49948054552078247,
0.227014422416687
],
[
-0.09184618294239044,
-0.03932660073041916,
0.5630878806114197
],
[
-0.11899302154779434,
-0.18017485737800598,
-0.09974817931652069
],
[
-0.0957149863243103,
0.11827024072408676,
0.36750560998916626
],
[
-0.24817045032978058,
0.19619297981262207,
-0.36140698194503784
],
[
0.08520810306072235,
0.0988793596625328,
0.25757622718811035
],
[
-0.7669093012809753,
0.20777547359466553,
-0.7217426896095276
]
]
| null | [
[
4.457733154296875,
-1.7822760343551636,
-0.5762220025062561
],
[
-1.7822760343551636,
5.7408599853515625,
-0.5590140223503113
],
[
-0.5762220025062561,
-0.5590140223503113,
6.640204906463623
]
]
| true | null | null | -113.276009 | null | 0.858497 | 1.995524 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:16:33 | 527231312363965767606537108681206300469442744370387151385054532883034518395934699796588013498791419713741634813187272353579890530404335518458751420643093 | PO_5272313123639657676065371 | {"materials-project-id": "mp-1183144", "hash": "8167787933279587874418320951248853394529876322379631497014846963005580728043288190655402346311637680323071163455556661885593388103969124639969091566467938", "id": "MD_8167787933279587874418320"} | MD_8167787933279587874418320 | null | [
"Al_iter_all_Al_iter0_T960_1_mp-1183144_vacancies_12"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 12646469677032207852759789964097277439192892992123873552304734152092082720555615236321126841881905371960401632846179155059107944291515390365749986285198636 | CO_1264646967703220785275978 | 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
]
]
| [
[
0.39284899830818176,
0.27820900082588196,
3.1333670616149902
],
[
6.265230178833008,
3.1238019466400146,
6.303600788116455
],
[
0.2150070071220398,
3.098560094833374,
3.6118640899658203
],
[
3.640105962753296,
6.421908855438232,
0.28172099590301514
],
[
3.0281031131744385,
6.357332229614258,
3.019541025161743
],
[
3.5724029541015625,
3.547532081604004,
0.0821010023355484
],
[
2.990920066833496,
3.5146870613098145,
3.5206971168518066
],
[
1.839156985282898,
1.9448970556259155,
1.489537000656128
],
[
1.9095820188522339,
1.410804033279419,
5.2140069007873535
],
[
1.3776639699935913,
4.700068950653076,
1.3902020454406738
],
[
1.6040290594100952,
5.222591876983643,
5.189198970794678
],
[
4.854669094085693,
1.8176339864730835,
1.8794770240783691
],
[
4.75935697555542,
1.4650700092315674,
4.781329154968262
],
[
5.214960098266602,
4.791941165924072,
1.9938809871673584
],
[
5.016418933868408,
5.147140026092529,
4.595232009887695
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11673484697440614471246917486776347883874485101570868406199269032444796134694873418831442246067572924476796779555168268775988688815391514409787843434314048 | 1 | VASP | DFT-PBE | null | [
[
-0.34537678956985474,
0.015280360355973244,
0.04247879981994629
],
[
0.2691146731376648,
0.09853492677211761,
0.025372739881277084
],
[
0.3499574661254883,
-0.01713499054312706,
-0.07954802364110947
],
[
-0.08204834908246994,
-0.41899681091308594,
0.2091444432735443
],
[
0.3366110026836395,
-0.01915344037115574,
-0.07324241101741791
],
[
-0.04950520023703575,
0.09696654975414276,
-0.3958469033241272
],
[
0.20711113512516022,
-0.18250465393066406,
-0.0004624199937097728
],
[
-0.10615582764148712,
-0.0866786316037178,
-0.05325746908783913
],
[
-0.1025308296084404,
0.6674686074256897,
-0.0906078889966011
],
[
0.3966430723667145,
0.28787511587142944,
0.35683557391166687
],
[
-0.3240264356136322,
-0.5061153769493103,
-0.10984990000724792
],
[
-0.07361845672130585,
0.06680823117494583,
0.1897106170654297
],
[
-0.23425021767616272,
0.023121390491724014,
-0.26089972257614136
],
[
-0.3609554171562195,
-0.038870178163051605,
-0.47397181391716003
],
[
0.11898799985647202,
0.013403089717030525,
0.7141578197479248
]
]
| null | [
[
0.14340199530124664,
0.4394969940185547,
-0.12708699703216553
],
[
0.4394969940185547,
-0.4243980050086975,
0.16086499392986298
],
[
-0.12708699703216553,
0.16086499392986298,
1.2342859506607056
]
]
| true | null | null | -54.398762 | null | 0.428975 | 0.724126 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:26:33 | 2402221883136510915769596383904126757883734521916999769408365378539567937825418996548372403311580830026516171629331800825631335625518874770474220566970815 | PO_2402221883136510915769596 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T240_2_mp-998860_vacancies_1"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 3116242328411566488075797532206797705395623196146530710482151789946971689549591215001467964530309412822702215843358598004925930277941859858527274009234268 | CO_3116242328411566488075797 | 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 | [
[
5.519298076629639,
0,
0
],
[
0,
7.884712219238281,
0
],
[
0,
0,
24.758792877197266
]
]
| [
[
2.0301640033721924,
4.106389999389648,
1.679967999458313
],
[
3.562812089920044,
1.4528690576553345,
15.346911430358887
],
[
1.4043409824371338,
2.3475000858306885,
6.650087833404541
],
[
1.7655080556869507,
5.476010799407959,
18.337352752685547
],
[
0.5878490209579468,
3.236224889755249,
3.8468730449676514
],
[
3.196993112564087,
3.0049819946289062,
18.328784942626953
],
[
1.8936439752578735,
6.006132125854492,
4.241404056549072
],
[
0.48809099197387695,
6.260807991027832,
15.889202117919922
],
[
1.86941397190094,
1.2754549980163574,
2.359477996826172
],
[
5.054523944854736,
6.442511081695557,
10.137065887451172
],
[
3.2488250732421875,
6.794698238372803,
2.1159191131591797
],
[
3.1220130920410156,
6.57905912399292,
15.809306144714355
],
[
4.598917007446289,
1.0439599752426147,
2.4879369735717773
],
[
1.9881559610366821,
7.68393611907959,
13.56452465057373
],
[
3.3287389278411865,
5.319736003875732,
24.371837615966797
],
[
1.7370890378952026,
2.464035987854004,
13.402874946594238
],
[
0.36016300320625305,
2.3823580741882324,
0.5083299875259399
],
[
4.688080787658691,
3.6756479740142822,
15.621262550354004
],
[
1.9777799844741821,
0.06716399639844894,
0.13672299683094025
],
[
4.659066200256348,
2.3129329681396484,
13.360810279846191
],
[
4.612489223480225,
4.444201946258545,
1.8311649560928345
],
[
1.839311957359314,
3.855987071990967,
16.038101196289062
],
[
0.5877280235290527,
6.606000900268555,
2.134903907775879
],
[
2.7881839275360107,
4.907413005828857,
13.399632453918457
],
[
3.0258169174194336,
0.3952850103378296,
4.89914608001709
],
[
1.9361530542373657,
0.6291469931602478,
17.60845375061035
],
[
4.748003959655762,
5.986594200134277,
4.3765869140625
],
[
4.477541923522949,
5.521742820739746,
17.950000762939453
],
[
0.2905550003051758,
0.5159639716148376,
4.7301177978515625
],
[
0.5168799757957458,
0.9125769734382629,
15.477761268615723
],
[
2.723978042602539,
4.756752014160156,
6.246593952178955
],
[
0.4316990077495575,
2.795137882232666,
17.987436294555664
],
[
4.971932888031006,
1.0692059993743896,
8.811084747314453
],
[
2.1357920169830322,
6.314030170440674,
22.23626708984375
],
[
0.6990739703178406,
3.597817897796631,
10.775398254394531
],
[
1.910925030708313,
3.3450019359588623,
22.634735107421875
],
[
4.406839847564697,
7.186851978302002,
13.657395362854004
],
[
3.266829013824463,
2.4859631061553955,
0.12504899501800537
],
[
3.301400899887085,
3.5813310146331787,
11.053810119628906
],
[
0.6998909711837769,
5.551089763641357,
24.512367248535156
],
[
3.369913101196289,
3.121565103530884,
4.203944206237793
],
[
3.0413050651550293,
7.314174175262451,
19.947786331176758
],
[
0.2273229956626892,
4.394046783447266,
6.200616836547852
],
[
0.18767599761486053,
4.3245038986206055,
20.0738582611084
],
[
4.843597888946533,
4.07218599319458,
8.716357231140137
],
[
0.10570300370454788,
7.150242805480957,
19.897775650024414
],
[
1.6127560138702393,
7.308961868286133,
7.1134490966796875
],
[
3.2522470951080322,
4.337584972381592,
20.61191749572754
],
[
2.3985989093780518,
1.4183260202407837,
8.971372604370117
],
[
4.918676853179932,
5.856960773468018,
22.184175491333008
],
[
2.052670955657959,
4.149273872375488,
8.630691528320312
],
[
3.596843957901001,
0.9164400100708008,
22.55394744873047
],
[
4.361746788024902,
6.620532035827637,
7.543385028839111
],
[
4.49550199508667,
0.519491970539093,
17.77891731262207
],
[
3.9735970497131348,
2.26426100730896,
6.634192943572998
],
[
2.0352189540863037,
2.023698091506958,
20.177499771118164
],
[
0.8093060255050659,
0.8361260294914246,
11.277158737182617
],
[
0.7658360004425049,
0.847046971321106,
22.328073501586914
],
[
2.2018630504608154,
6.092225074768066,
10.603348731994629
],
[
4.673891067504883,
3.3069510459899902,
22.83401870727539
],
[
3.681190013885498,
0.6842399835586548,
11.29213809967041
],
[
4.8983988761901855,
1.8411279916763306,
20.192453384399414
],
[
5.441547870635986,
4.824324131011963,
12.97623062133789
],
[
4.796574115753174,
7.81127405166626,
0.09621000289916992
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 13046455557678057421026535395219432814223927305717164581100590078579717592206368393375035783757945990831401247247474483319149749562444765375724293508184105 | 1 | VASP | DFT-PBE | null | [
[
-0.6535078883171082,
0.5687602758407593,
0.863619327545166
],
[
-2.142167091369629,
-0.9305683970451355,
1.053020715713501
],
[
-0.34377649426460266,
-1.6512967348098755,
-0.12859809398651123
],
[
0.09480258822441101,
0.27509623765945435,
-0.42688632011413574
],
[
-0.038318030536174774,
-0.12330827116966248,
-0.07755093276500702
],
[
0.9334153532981873,
0.6813971996307373,
-1.8364956378936768
],
[
-0.0724978893995285,
-0.42142823338508606,
0.10039039701223373
],
[
-0.31661245226860046,
-0.48759275674819946,
-0.2699104845523834
],
[
0.22259105741977692,
0.3508304953575134,
1.2124004364013672
],
[
-0.08662333339452744,
-0.16326487064361572,
0.44590631127357483
],
[
0.1532524973154068,
-0.7738443613052368,
0.09460660070180893
],
[
0.08582217246294022,
-0.45197612047195435,
0.7259418368339539
],
[
-0.008579149842262268,
1.1036200523376465,
0.20099209249019623
],
[
-1.0734782218933105,
-0.5142219066619873,
-0.6088568568229675
],
[
0.47135740518569946,
0.1521378457546234,
0.04523029178380966
],
[
0.40024831891059875,
0.230769082903862,
-0.13641014695167542
],
[
0.36521023511886597,
0.2761291563510895,
-0.8616787791252136
],
[
0.09762106090784073,
1.281768560409546,
0.3885897994041443
],
[
0.13571317493915558,
-0.2065291553735733,
-1.4759403467178345
],
[
-0.07286936789751053,
-0.08210331946611404,
-1.7003059387207031
],
[
0.3356401026248932,
-0.5438718795776367,
0.3405782878398895
],
[
0.5845810174942017,
0.022110119462013245,
-0.6712653636932373
],
[
-0.18640904128551483,
0.4350620210170746,
0.1604950726032257
],
[
-0.3169914186000824,
0.37590354681015015,
0.1786942034959793
],
[
0.3996866047382355,
0.20258858799934387,
-0.11779327690601349
],
[
-0.3084840178489685,
-0.6675390005111694,
0.480787992477417
],
[
-0.91021728515625,
-0.24855199456214905,
-0.004740919917821884
],
[
-0.23568323254585266,
-0.20547352731227875,
0.16465577483177185
],
[
0.29516085982322693,
0.17551198601722717,
0.645545482635498
],
[
0.4348585605621338,
0.9307564496994019,
-0.31113770604133606
],
[
1.6158448457717896,
0.22467027604579926,
0.24858087301254272
],
[
-0.037374671548604965,
0.25033560395240784,
-0.635521650314331
],
[
1.0360281467437744,
0.04567214101552963,
0.11664122343063354
],
[
-0.32442227005958557,
0.05254777893424034,
-0.01727418042719364
],
[
-0.38458335399627686,
-0.5053936839103699,
0.7039258480072021
],
[
-0.45404955744743347,
0.153119295835495,
0.3425408601760864
],
[
1.6851513385772705,
0.1893334984779358,
-0.5695253610610962
],
[
-0.06280851364135742,
-0.48244670033454895,
0.17700566351413727
],
[
0.8094212412834167,
-0.3490200340747833,
0.036443598568439484
],
[
-0.31991100311279297,
-0.7494192123413086,
-0.46259942650794983
],
[
-0.07542826980352402,
0.20697101950645447,
-0.8511860966682434
],
[
-0.3544212281703949,
0.07039041072130203,
-0.015017369762063026
],
[
-1.5056740045547485,
1.6128391027450562,
0.21649478375911713
],
[
1.0182617902755737,
0.33915460109710693,
0.8400771617889404
],
[
-0.7688925862312317,
-0.009034150280058384,
-0.5579484701156616
],
[
1.1748547554016113,
-0.039326250553131104,
0.21323156356811523
],
[
-0.22380685806274414,
-0.24851742386817932,
0.14183656871318817
],
[
-0.7943620681762695,
0.6612443327903748,
-0.10641326755285263
],
[
-0.5746634602546692,
-0.02032030001282692,
0.259524941444397
],
[
-0.10017233341932297,
0.9502692818641663,
0.09370878338813782
],
[
0.1513524055480957,
0.22469046711921692,
0.11963602900505066
],
[
-0.6584778428077698,
-0.6213846206665039,
-0.21433916687965393
],
[
0.005162130109965801,
-0.07317499816417694,
-0.4465946555137634
],
[
0.5577307343482971,
-0.34259232878685,
-0.280219703912735
],
[
0.9182419180870056,
-0.19378389418125153,
0.38804101943969727
],
[
-0.53062903881073,
-1.0011711120605469,
1.2184635400772095
],
[
0.3702300190925598,
-0.2047484964132309,
-0.003491339972242713
],
[
0.04933964088559151,
-0.2973748743534088,
0.39077112078666687
],
[
0.15578776597976685,
0.5199118256568909,
0.36212459206581116
],
[
0.6823112964630127,
0.0542796291410923,
-0.1738230586051941
],
[
-0.5980895161628723,
-0.12280920892953873,
0.14898039400577545
],
[
-0.817816436290741,
-0.3773750960826874,
0.5960328578948975
],
[
0.48425495624542236,
0.5043909549713135,
0.1995851993560791
],
[
-0.37245863676071167,
-0.012836789712309837,
-0.9537253379821777
]
]
| null | [
[
38.66023254394531,
2.168570041656494,
-0.38332599401474
],
[
2.168570041656494,
21.506540298461914,
-6.001428127288818
],
[
-0.38332599401474,
-6.001428127288818,
24.848461151123047
]
]
| true | null | null | -229.564545 | null | 0.921633 | 2.56197 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:05:09 | 6516049934692210659464889332727088950765218816867885013440595313745631371189340997750783241174462637615130200650186754727241604663365480253852824052600855 | PO_6516049934692210659464889 | {"materials-project-id": "mp-1239196", "hash": "8342077683094605614607324857260170669140498379261154861648293746153348359965509525658547092727097566869581532283708695391511341702084057581224555682625117", "id": "MD_8342077683094605614607324"} | MD_8342077683094605614607324 | null | [
"Al_iter_all_Al_iter1_8_mp-1239196_elastic_B222_dist03_1_5"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 5601374810082880725651379947487896717138487568618671714189332763477594053915973073539789807392503274834601737446794582099508897420252131359455234012500233 | CO_5601374810082880725651379 | 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
]
]
| [
[
0.43614399433135986,
0.5558459758758545,
6.438712120056152
],
[
0.5125920176506042,
0.3527890145778656,
3.395792007446289
],
[
0.27838000655174255,
3.0188510417938232,
0.012155000120401382
],
[
0.36577901244163513,
3.228311061859131,
3.368204116821289
],
[
3.1748759746551514,
0.46147599816322327,
0.16311199963092804
],
[
3.059138059616089,
0.23296000063419342,
3.2141010761260986
],
[
3.247622013092041,
3.0864200592041016,
0.09131599962711334
],
[
3.143673896789551,
3.251775026321411,
3.246295928955078
],
[
1.7928080558776855,
1.8418680429458618,
1.7196749448776245
],
[
1.9128799438476562,
1.8450690507888794,
4.80833101272583
],
[
1.658210039138794,
4.461320877075195,
1.5375479459762573
],
[
1.7607380151748657,
4.4923601150512695,
4.97081995010376
],
[
4.559919834136963,
1.7702679634094238,
1.7506129741668701
],
[
4.460944175720215,
1.6740870475769043,
4.75269889831543
],
[
4.6087751388549805,
4.53899621963501,
1.5573430061340332
],
[
4.490562915802002,
4.6554388999938965,
4.9350810050964355
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 403609717497207135613533625453310865378511093311105822008696669029969688041153028446855077728449655560938982521443027478731584422914925273694282997525232 | 1 | VASP | DFT-PBE | null | [
[
-1.0259405374526978,
-2.0056331157684326,
-0.03383826091885567
],
[
-1.7568362951278687,
-1.0226609706878662,
-0.5034312009811401
],
[
-1.081708550453186,
0.8087426424026489,
-0.5807979106903076
],
[
-1.5736875534057617,
0.1474403738975525,
-0.2477301061153412
],
[
0.0018597199814394116,
-1.7026244401931763,
-0.3641173243522644
],
[
0.7466829419136047,
-1.2745283842086792,
-0.4582788050174713
],
[
0.19220542907714844,
0.45635032653808594,
-0.4209417700767517
],
[
0.857041597366333,
1.0914386510849,
-0.2934240400791168
],
[
-0.9638526439666748,
-0.45557722449302673,
0.2741670608520508
],
[
-0.6575058102607727,
-0.5933097004890442,
0.5223545432090759
],
[
-0.30119767785072327,
1.7290834188461304,
-0.1535290628671646
],
[
-0.03687082976102829,
1.5867221355438232,
0.8928514122962952
],
[
1.661237120628357,
-0.6518603563308716,
0.8643175959587097
],
[
1.592574954032898,
-0.17093627154827118,
-0.07931215316057205
],
[
1.153564214706421,
1.368796944618225,
0.4398674964904785
],
[
1.1924585103988647,
0.6884960532188416,
0.14190253615379333
]
]
| null | [
[
34.02094268798828,
2.052989959716797,
1.11222505569458
],
[
2.052989959716797,
35.548561096191406,
1.1259599924087524
],
[
1.11222505569458,
1.1259599924087524,
37.15294647216797
]
]
| true | null | null | -54.067261 | null | 1.581208 | 2.253056 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:59:49 | 8308304800297878334696227282780580922262855137906109876735627968008999383568848976970779003167881065018110400986530887569658162920385034695930235115999872 | PO_8308304800297878334696227 | {"materials-project-id": "mp-998860", "hash": "10926897338351668952759098602238554278924724133386274953266385263645806197663588492873255238560316067017780834442352610979022052901624234068753311679096945", "id": "MD_1092689733835166895275909"} | MD_1092689733835166895275909 | null | [
"Al_iter_all_Al_iter0_T960_2_mp-998860_elastic_14"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 8372549146913944754764218756928998304287141101670471551792287835247680217815372564416305362351172201380277027249827502700414351403547750642262646386483942 | CO_8372549146913944754764218 | 23-Single-Element-DNPs_RSCDD_2023-Al | [
"Christopher M. Andolina",
"Wissam A. Saidi"
]
| Configurations of Al from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K. | [
"Al"
]
| 1 | 2,572 | 2,572 | 88,139 | 0 | 2,572 | 0 | 2,572 | 0 | 2,572 | -97.865127 | 3,139.699139 | 0 | 2023-12-01T17:52:38 | [
[
1,
1,
1
]
]
| [
3
]
| 2023 | [
1
]
| GPL-3.0-only | {'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None} | 10.60732/ef6f5966 | 7689231455410618897560052124104137364056795375282966294498570137054427401588023463237470940226529647977948884543399570947095496860696162620668064202700572 | DS_8y775we7um7w_0 | 23-Single-Element-DNPs_RSCDD_2023-Al__Andolina-Saidi__DS_8y775we7um7w_0 |
Al33 | Al | A | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
]
| [
"Al"
]
| [
1
]
| 1 | 33 | [
[
8.079999923706055,
0,
0
],
[
0,
8.079999923706055,
0
],
[
0,
0,
8.079999923706055
]
]
| [
[
7.844880104064941,
0.47087499499320984,
7.947269916534424
],
[
1.6122430562973022,
2.3171579837799072,
8.0009126663208
],
[
0.18628700077533722,
2.220020055770874,
1.9465199708938599
],
[
3.8403429985046387,
5.782095909118652,
2.097722053527832
],
[
3.9377150535583496,
0.25791099667549133,
0.4567619860172272
],
[
6.181458950042725,
2.5070459842681885,
7.60284423828125
],
[
3.3798720836639404,
2.44980788230896,
2.1083219051361084
],
[
5.948002815246582,
7.209121227264404,
2.0244200229644775
],
[
0.17826299369335175,
4.362545967102051,
0.01253500021994114
],
[
2.0531930923461914,
6.524075031280518,
0.02076599933207035
],
[
8.022866249084473,
6.252385139465332,
1.6521660089492798
],
[
1.8201650381088257,
4.5519490242004395,
1.9974730014801025
],
[
3.821258068084717,
4.318460941314697,
8.045741081237793
],
[
5.651515960693359,
6.33540678024292,
7.841454029083252
],
[
6.010202884674072,
4.052361965179443,
1.904924988746643
],
[
5.930809020996094,
1.6501140594482422,
1.8262979984283447
],
[
7.761445999145508,
0.21153399348258972,
3.755350112915039
],
[
1.9433050155639648,
2.2830851078033447,
4.0991621017456055
],
[
7.962039947509766,
2.113558053970337,
5.815539836883545
],
[
1.8261120319366455,
0.3281309902667999,
6.0096211433410645
],
[
3.98746395111084,
0.0601859986782074,
3.92181396484375
],
[
5.822327136993408,
2.449315071105957,
4.252003192901611
],
[
3.9823169708251953,
2.247992992401123,
6.271493911743164
],
[
5.712357997894287,
0.15177400410175323,
5.814198017120361
],
[
0.15417799353599548,
4.33298921585083,
4.195508003234863
],
[
1.6866350173950195,
6.5275092124938965,
4.131117820739746
],
[
7.926391124725342,
6.450667858123779,
5.789215087890625
],
[
1.8944289684295654,
4.619545936584473,
6.1435627937316895
],
[
3.9555881023406982,
4.231616973876953,
4.343565940856934
],
[
6.019471168518066,
5.959493160247803,
4.081693172454834
],
[
3.7120649814605713,
6.3837738037109375,
5.942669868469238
],
[
5.973083019256592,
4.424414157867432,
6.227643966674805
],
[
1.631708025932312,
0.0930740013718605,
2.0897059440612793
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 9522674827012969114120813302142961094634694313170105372110922663330644041961845688310597499485593393951283884894120711551188776949669444169911168920806524 | 1 | VASP | DFT-PBE | null | [
[
-0.37558069825172424,
-1.268883228302002,
0.06618445366621017
],
[
1.9301201105117798,
-0.2455519735813141,
-0.8367871642112732
],
[
0.5225056409835815,
1.212545394897461,
0.9799849390983582
],
[
0.8932168483734131,
1.2531139850616455,
0.6039946675300598
],
[
0.07079164683818817,
0.5431877374649048,
-0.351044237613678
],
[
-0.14621439576148987,
-0.9035406708717346,
0.8383288979530334
],
[
0.9449516534805298,
-0.3463021218776703,
-0.7287877798080444
],
[
-1.4565188884735107,
1.8052581548690796,
0.08051331341266632
],
[
-1.4520552158355713,
0.18314625322818756,
-0.90457683801651
],
[
-0.2606363594532013,
-0.04199521988630295,
-0.37863245606422424
],
[
0.6800141930580139,
-0.3889548182487488,
0.3490986227989197
],
[
-0.8405458927154541,
-1.1292067766189575,
0.7347777485847473
],
[
0.06785228848457336,
-0.571342945098877,
-0.16740460693836212
],
[
0.527489423751831,
0.11856453865766525,
-0.36704808473587036
],
[
0.17929193377494812,
1.6279031038284302,
0.11867082118988037
],
[
-1.4693996906280518,
-1.9742122888565063,
0.2695445716381073
],
[
-0.7022788524627686,
0.3417799174785614,
0.4647482931613922
],
[
-0.21041473746299744,
-0.1360820233821869,
0.8403109312057495
],
[
0.12966659665107727,
0.44858860969543457,
-0.3932647407054901
],
[
0.4472556710243225,
0.18107448518276215,
0.3761441707611084
],
[
-0.5196695923805237,
0.4874894618988037,
-0.8911296725273132
],
[
0.343892902135849,
-0.2601119577884674,
0.09760194271802902
],
[
-1.0316625833511353,
-0.2619568705558777,
-0.1648942530155182
],
[
0.7721983194351196,
0.19913825392723083,
0.7379847168922424
],
[
-0.803939700126648,
-0.5433731079101562,
-0.8103011250495911
],
[
1.0997780561447144,
-0.5048660635948181,
-1.1217548847198486
],
[
-0.6631288528442383,
0.24138866364955902,
1.8379573822021484
],
[
-0.06566011905670166,
-1.1441667079925537,
-0.10039906203746796
],
[
-0.7286171913146973,
0.08302287012338638,
-0.33749938011169434
],
[
-0.28955432772636414,
-0.4283694922924042,
0.46828410029411316
],
[
0.7060757875442505,
0.33851614594459534,
0.22911213338375092
],
[
0.24504989385604858,
0.6688194870948792,
-1.1221404075622559
],
[
1.455795168876648,
0.4154385030269623,
-0.4176267087459564
]
]
| null | [
[
31.035354614257812,
-0.5050780177116394,
-2.802114963531494
],
[
-0.5050780177116394,
29.974950790405273,
-0.6030340194702148
],
[
-2.802114963531494,
-0.6030340194702148,
28.949691772460938
]
]
| true | null | null | -116.852318 | null | 1.218255 | 2.475743 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:13:26 | 7353780926786238046485740742046578119535783483953522877079830818005459627531274797195021742889575865713970050962443342666266783299826604820940496590151494 | PO_7353780926786238046485740 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter1_0_mp-134_interstitials_FCC2_interTd_5"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 985892805722132583508447313238658871827402127949609360524426686786994379722939859881951461870446797849334457909575438760607863146599063726150812163377923 | CO_9858928057221325835084473 | 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
]
]
| [
[
0.3535270094871521,
0.2443459928035736,
0.17797699570655823
],
[
0.390735000371933,
0.15475299954414368,
4.096268177032471
],
[
0.3962379992008209,
4.174118995666504,
0.06381300091743469
],
[
0.43693700432777405,
4.10982084274292,
4.055253982543945
],
[
4.109241008758545,
7.4907941818237305,
0.18157599866390228
],
[
4.100475788116455,
7.429955959320068,
4.086720943450928
],
[
4.076521873474121,
4.101096153259277,
0.12700699269771576
],
[
4.0403900146484375,
4.053966045379639,
4.069913864135742
],
[
0.42417898774147034,
2.123960018157959,
2.0274860858917236
],
[
0.3609510064125061,
2.0433950424194336,
6.111073017120361
],
[
0.2545810043811798,
6.21907377243042,
2.050853967666626
],
[
0.2501550018787384,
6.153745174407959,
6.014969825744629
],
[
4.1301679611206055,
2.0519940853118896,
2.0892300605773926
],
[
4.041141986846924,
2.0722899436950684,
6.013278007507324
],
[
4.110527992248535,
6.06852912902832,
2.0650579929351807
],
[
4.062530040740967,
5.99517822265625,
5.993636131286621
],
[
2.0592479705810547,
7.4346771240234375,
2.0219779014587402
],
[
2.086859941482544,
7.514974117279053,
6.015850067138672
],
[
2.0327670574188232,
4.089053153991699,
2.0362229347229004
],
[
2.108504056930542,
4.094225883483887,
6.03218412399292
],
[
5.936023235321045,
7.335714817047119,
2.0974678993225098
],
[
5.8916449546813965,
7.41583776473999,
5.998669147491455
],
[
5.757091045379639,
3.9866459369659424,
2.0638089179992676
],
[
5.722843170166016,
4.088466167449951,
5.997916221618652
],
[
2.0854709148406982,
2.109384059906006,
0.10413400083780289
],
[
2.0417850017547607,
2.049607992172241,
4.037565231323242
],
[
2.1290230751037598,
5.984865188598633,
0.14179199934005737
],
[
2.099558115005493,
6.070089817047119,
4.0822272300720215
],
[
5.729733943939209,
2.0787789821624756,
0.09055300056934357
],
[
5.737150192260742,
2.033190965652466,
4.101595878601074
],
[
5.795668125152588,
5.9257001876831055,
0.15219800174236298
],
[
5.7861738204956055,
5.97397518157959,
4.085929870605469
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 10496039105425568337081476130685212012614076809197895225279977766968614143391177099902642297980398692240492347027928350529532016405075867289697968349642007 | 1 | VASP | DFT-PBE | null | [
[
4.252511978149414,
4.854897975921631,
4.644111156463623
],
[
3.580911874771118,
4.569879531860352,
-0.748807430267334
],
[
3.781661033630371,
1.0495644807815552,
2.9179630279541016
],
[
5.41204833984375,
1.126311182975769,
-0.12062767893075943
],
[
-2.181746006011963,
4.636285305023193,
3.5208582878112793
],
[
-2.0830485820770264,
4.058187007904053,
-0.5918105840682983
],
[
-2.498565435409546,
-0.8843955397605896,
3.87929630279541
],
[
-1.0971530675888062,
-0.25090545415878296,
-0.6240490078926086
],
[
4.927608489990234,
1.4068176746368408,
0.37224552035331726
],
[
4.03546142578125,
2.2640395164489746,
-3.6861157417297363
],
[
2.9301071166992188,
0.41668859124183655,
0.6276335120201111
],
[
4.778167724609375,
-0.5939961075782776,
-3.8770456314086914
],
[
-1.4989961385726929,
-0.20415948331356049,
0.30908921360969543
],
[
-2.2608883380889893,
0.1576034277677536,
-3.63089656829834
],
[
-2.515606641769409,
-3.948052406311035,
0.7888293266296387
],
[
-2.369110584259033,
-3.7593984603881836,
-4.20821475982666
],
[
3.176943063735962,
3.9987633228302,
0.9713250994682312
],
[
2.7430474758148193,
4.317458152770996,
-4.209388732910156
],
[
1.3841346502304077,
0.245558962225914,
0.49398675560951233
],
[
2.109074592590332,
-0.5511205792427063,
-4.192098140716553
],
[
-3.4059553146362305,
-1.1449434757232666,
0.3898843824863434
],
[
-4.82122278213501,
0.16156162321567535,
-3.8320417404174805
],
[
-5.16163444519043,
-1.0620266199111938,
0.6139670014381409
],
[
-4.140384197235107,
-1.6814494132995605,
-3.7407917976379395
],
[
2.8709490299224854,
0.490279883146286,
4.021369934082031
],
[
1.3719321489334106,
0.527972936630249,
-0.0435771606862545
],
[
1.19173002243042,
-3.8682947158813477,
4.000351905822754
],
[
1.7916297912597656,
-3.824221134185791,
-0.6196021437644958
],
[
-3.7198879718780518,
-1.1518360376358032,
2.7382850646972656
],
[
-5.294547080993652,
-0.9076399207115173,
-0.2817932665348053
],
[
-3.557138681411743,
-5.710340976715088,
4.452953338623047
],
[
-3.732107639312744,
-4.7391557693481445,
-0.335277259349823
]
]
| null | [
[
227.7560577392578,
36.17259216308594,
0.5225129723548889
],
[
36.17259216308594,
131.3518829345703,
-1.836380958557129
],
[
0.5225129723548889,
-1.836380958557129,
128.86685180664062
]
]
| true | null | null | -78.381981 | null | 4.924081 | 8.067839 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:51:49 | 2848160883862675515335633746698230168513290757801297170408385447364969947966367038214458039167353793582032606812616692968278419138352473576359691818448872 | PO_2848160883862675515335633 | {"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_18"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 4768039202085811228318028196365746378378051330385531731487028617806487213408755545216450957084372647710861662238879549143265624561824986249852637273474796 | CO_4768039202085811228318028 | 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
]
]
| [
[
0.21233099699020386,
0.3471750020980835,
0.7405980229377747
],
[
0.20153099298477173,
0.2990280091762543,
3.5667290687561035
],
[
0.2921279966831207,
3.188415050506592,
6.089763164520264
],
[
0.31675198674201965,
3.153630018234253,
3.0499279499053955
],
[
3.2797470092773438,
0.3063569962978363,
0.6905779838562012
],
[
3.289947032928467,
0.2317110002040863,
3.6508290767669678
],
[
3.168025016784668,
3.304759979248047,
5.932738780975342
],
[
3.1642329692840576,
3.1909430027008057,
3.1474568843841553
],
[
1.8034180402755737,
1.7024459838867188,
1.8466910123825073
],
[
1.7254279851913452,
1.6271519660949707,
4.824808120727539
],
[
1.708840012550354,
4.659179210662842,
7.245552062988281
],
[
1.6917510032653809,
4.682733058929443,
4.202402114868164
],
[
4.632269859313965,
1.7887580394744873,
1.851963996887207
],
[
4.724524974822998,
1.7699600458145142,
4.736999034881592
],
[
4.713862895965576,
4.626702785491943,
7.215350151062012
],
[
4.739419937133789,
4.621603965759277,
4.128428936004639
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 566861180979011858833698551893267054353209263357441849143122845834454854104346478825800981838291798773037865142034160294928672962855953589407639828889840 | 1 | VASP | DFT-PBE | null | [
[
0.3622483015060425,
-0.3728170096874237,
-0.5665964484214783
],
[
0.4881625473499298,
-0.3660338819026947,
0.003050280036404729
],
[
0.37162408232688904,
-0.7066951990127563,
-1.1605415344238281
],
[
0.5263375639915466,
-0.7554531097412109,
-0.22470442950725555
],
[
-0.2387295365333557,
-0.7498460412025452,
-0.5917490124702454
],
[
-0.3172740638256073,
-0.5591325163841248,
-0.21456077694892883
],
[
0.13334494829177856,
-0.6063300371170044,
-0.5080571174621582
],
[
-0.23861239850521088,
-0.49192747473716736,
-0.4003157913684845
],
[
0.20274649560451508,
0.27307695150375366,
0.41401100158691406
],
[
0.15017999708652496,
0.5194239616394043,
0.41443225741386414
],
[
0.2542666792869568,
0.7475405335426331,
0.1166975125670433
],
[
0.1099681705236435,
0.8390598297119141,
0.40956270694732666
],
[
-0.514600932598114,
0.9183013439178467,
0.5374069213867188
],
[
-0.5707194209098816,
1.0101861953735352,
1.079039216041565
],
[
-0.37636318802833557,
-0.05486159026622772,
0.017852820456027985
],
[
-0.34260639548301697,
0.3554770350456238,
0.6744734048843384
]
]
| null | [
[
61.31853103637695,
-0.776868999004364,
-0.45958200097084045
],
[
-0.776868999004364,
64.072998046875,
36.51874923706055
],
[
-0.45958200097084045,
36.51874923706055,
48.36796188354492
]
]
| true | null | null | -48.172821 | null | 0.863503 | 1.584463 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:12:31 | 4001469650400481036442624927657569473357181133019974472260244545256548411671153484831272255644784004167346672213622726911340167217406316242253274295482984 | PO_4001469650400481036442624 | {"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 | 3612796753147292651288007233315581796457443376818107871052122703801399353222945510511710277833504088216675296458760594812454264923708587762760671873040653 | CO_3612796753147292651288007 | 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
]
]
| [
[
7.838984966278076,
7.899651050567627,
7.845716953277588
],
[
2.305063009262085,
2.3824360370635986,
7.918736934661865
],
[
7.8557257652282715,
2.339432954788208,
2.3041930198669434
],
[
2.3835830688476562,
7.877992153167725,
2.3728060722351074
],
[
4.06625509262085,
0.09019999951124191,
0.15698599815368652
],
[
6.1248860359191895,
2.066493034362793,
0.11731000244617462
],
[
4.007054805755615,
2.1034181118011475,
2.0749518871307373
],
[
6.195588111877441,
0.03874799981713295,
2.0705740451812744
],
[
0.0694189965724945,
4.039851188659668,
0.014135999605059624
],
[
2.0569350719451904,
6.162807941436768,
0.04755700007081032
],
[
0.06967300176620483,
6.136911869049072,
2.0635459423065186
],
[
1.9996689558029175,
4.0940752029418945,
1.992287039756775
],
[
4.12155294418335,
4.095536231994629,
0.07909999787807465
],
[
6.082316875457764,
6.077977180480957,
0.04040199890732765
],
[
4.109921932220459,
6.090334892272949,
2.094882011413574
],
[
6.092079162597656,
4.130957126617432,
2.112852096557617
],
[
0.08709099888801575,
0.029803000390529633,
4.023758888244629
],
[
1.998779058456421,
2.093487024307251,
4.028014183044434
],
[
0.0636029988527298,
2.039513111114502,
6.145112037658691
],
[
1.997061014175415,
0.08602599799633026,
6.1790571212768555
],
[
4.095848083496094,
0.014785000123083591,
4.1888651847839355
],
[
6.110058784484863,
2.0237789154052734,
4.049890041351318
],
[
4.129679203033447,
2.0587260723114014,
6.073063850402832
],
[
6.040597915649414,
0.07263199985027313,
6.074118137359619
],
[
0.03984199836850166,
4.0435099601745605,
4.131710052490234
],
[
2.0580179691314697,
6.057146072387695,
4.081707000732422
],
[
0.054871998727321625,
6.12065315246582,
6.040876865386963
],
[
2.083631992340088,
4.138014793395996,
6.107301235198975
],
[
4.072716236114502,
4.0771918296813965,
4.048500061035156
],
[
6.1052069664001465,
6.122279167175293,
4.115649223327637
],
[
4.039616107940674,
6.196722030639648,
6.194178104400635
],
[
6.057518005371094,
4.007077217102051,
6.157879829406738
],
[
1.0639879703521729,
1.0147500038146973,
1.1188479661941528
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 963720256983593196345755038958290346852946208091871877424518463704679909740507230085262056428794878527830480265278359366926537492521124832036008898469764 | 1 | VASP | DFT-PBE | null | [
[
-1.0786865949630737,
-1.0350276231765747,
-1.0669671297073364
],
[
0.8999859094619751,
0.6235872507095337,
-1.203316330909729
],
[
-1.087764024734497,
1.2981960773468018,
0.8290559649467468
],
[
1.192903995513916,
-1.0698233842849731,
1.1640769243240356
],
[
0.034038521349430084,
0.009192819707095623,
-0.2830333113670349
],
[
-0.08073557913303375,
-0.02348623052239418,
-0.14163948595523834
],
[
0.22602461278438568,
-0.1194685772061348,
0.1444273144006729
],
[
-0.32706183195114136,
-0.011048640124499798,
0.004465289879590273
],
[
-0.24281132221221924,
0.27636367082595825,
0.01938636042177677
],
[
-0.07346933335065842,
-0.03151028975844383,
0.12897144258022308
],
[
-0.06999801844358444,
-0.11688485741615295,
-0.10207808762788773
],
[
0.17450684309005737,
0.09168706834316254,
0.31302985548973083
],
[
0.5001596212387085,
0.6737560033798218,
0.02808332070708275
],
[
-0.37612220644950867,
-0.4772178530693054,
0.06493352353572845
],
[
0.6071813106536865,
-0.5882053971290588,
-0.1486431509256363
],
[
-0.4639098644256592,
0.5251433253288269,
-0.188576802611351
],
[
-0.05734451115131378,
0.10866376757621765,
0.19430464506149292
],
[
0.2766534686088562,
-0.10181138664484024,
0.2142329216003418
],
[
-0.1690848469734192,
0.09348063170909882,
-0.11901435256004333
],
[
0.30273252725601196,
0.06670583784580231,
-0.15342622995376587
],
[
0.4393369257450104,
0.22233256697654724,
0.2719442844390869
],
[
-0.7601437568664551,
-0.03244426101446152,
0.8169739246368408
],
[
0.006603030022233725,
-0.008119629696011543,
-0.23273685574531555
],
[
-0.19235759973526,
0.020832829177379608,
-0.2820744216442108
],
[
-0.03543886914849281,
0.8067869544029236,
0.6106204986572266
],
[
-0.006734080146998167,
-0.5468577146530151,
0.6466649770736694
],
[
-0.07882007956504822,
-0.6570390462875366,
-0.30626386404037476
],
[
0.0020630001090466976,
0.4272936284542084,
-0.6161802411079407
],
[
0.021463550627231598,
0.08193846791982651,
0.3037087321281433
],
[
-0.052025601267814636,
-0.21078215539455414,
0.07743213325738907
],
[
0.12665578722953796,
-0.3829577565193176,
-0.21170879900455475
],
[
0.15466511249542236,
0.37726861238479614,
-0.3078644871711731
],
[
0.18760527670383453,
-0.2905445694923401,
-0.4688035547733307
]
]
| null | [
[
22.176389694213867,
-1.526718020439148,
1.2582199573516846
],
[
-1.526718020439148,
21.89590072631836,
-0.059043999761343
],
[
1.2582199573516846,
-0.059043999761343,
21.461851119995117
]
]
| true | null | null | -118.488678 | null | 0.646964 | 1.98056 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T14:34:56 | 2546864824722412507906405481816063789266878113984758938277419196925667910545450693705229109951338576245439873488797292560577031979338724101307912800161041 | PO_2546864824722412507906405 | {"materials-project-id": "mp-134", "hash": "930011929653973582180846073299680827437022025687644079123128187039650194767557092970609420019523229875568620757991932789349995522096392043901851193061019", "id": "MD_9300119296539735821808460"} | MD_9300119296539735821808460 | null | [
"Al_iter_all_Al_iter0_T240_0_mp-134_interstitials_FCC2_11"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 11455643636192624765247454278080736793989993519440816184529604228201132446685887701505186520686585728357268475013622776500233241024756848193985521472395468 | CO_1145564363619262476524745 | 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
]
]
| [
[
0.052967000752687454,
0.1371220052242279,
7.842342853546143
],
[
1.9543570280075073,
2.1687328815460205,
0.04599799960851669
],
[
0.022614000365138054,
2.2132270336151123,
1.9948149919509888
],
[
2.250098943710327,
0.0722379982471466,
2.130764961242676
],
[
4.021428108215332,
0.03443999961018562,
0.04980099946260452
],
[
6.185385227203369,
2.0369861125946045,
0.04248100146651268
],
[
4.075712203979492,
2.067049026489258,
2.087006092071533
],
[
5.959705829620361,
0.05351899936795235,
2.013914108276367
],
[
0.049265000969171524,
4.047351837158203,
0.029236000031232834
],
[
2.158097982406616,
6.076441764831543,
0.04160499945282936
],
[
8.012720108032227,
5.851089954376221,
2.0042660236358643
],
[
2.0508649349212646,
4.135666847229004,
2.0882370471954346
],
[
4.14622688293457,
4.100401878356934,
0.04020699858665466
],
[
6.222150802612305,
6.094010829925537,
0.06226599961519241
],
[
4.133963108062744,
6.116686820983887,
2.0974819660186768
],
[
6.030879974365234,
4.123348236083984,
2.02832293510437
],
[
0.013384000398218632,
0.040428001433610916,
4.316281795501709
],
[
2.06005597114563,
1.9692729711532593,
4.072526931762695
],
[
8.038217544555664,
2.0866880416870117,
6.158812999725342
],
[
2.0580461025238037,
0.16701699793338776,
6.064430236816406
],
[
4.172411918640137,
0.05614800006151199,
3.984308958053589
],
[
6.143540859222412,
2.1201860904693604,
4.106719017028809
],
[
4.169719219207764,
2.184319019317627,
6.013632774353027
],
[
6.100728988647461,
0.01979600079357624,
6.1376118659973145
],
[
0.07514800131320953,
3.9730770587921143,
4.016003131866455
],
[
1.9842629432678223,
6.195446014404297,
4.103305816650391
],
[
8.071324348449707,
6.017577171325684,
6.065759181976318
],
[
2.002168893814087,
4.062440872192383,
6.150918960571289
],
[
4.162970066070557,
4.0856218338012695,
4.123414993286133
],
[
6.124056816101074,
6.0971550941467285,
4.0952839851379395
],
[
4.08571720123291,
6.174098014831543,
6.135362148284912
],
[
6.167470932006836,
4.039721965789795,
6.154108047485352
],
[
8.064252853393555,
8.075931549072266,
1.9713259935379028
]
]
| [
true,
true,
true
]
| [
1,
1,
1
]
| 3 | 11972719220365359587021121101928966320837942200938789902045817135388055780398617695244741802265072428585068737713607942734174746202972129469621492400784700 | 1 | VASP | DFT-PBE | null | [
[
0.4574665129184723,
-0.5892675518989563,
-2.7060439586639404
],
[
0.9017363786697388,
-0.3374479115009308,
0.0039007700979709625
],
[
0.06607100367546082,
2.9420645236968994,
0.3788006901741028
],
[
2.0691566467285156,
-0.09548062831163406,
-0.2674790024757385
],
[
0.17799532413482666,
0.36621665954589844,
-0.31047168374061584
],
[
-0.8349526524543762,
0.1569950431585312,
0.07583332061767578
],
[
0.03255007043480873,
0.49031931161880493,
-0.27147674560546875
],
[
-4.732797145843506,
0.2177238166332245,
0.1412956267595291
],
[
-0.0445234514772892,
0.38228628039360046,
-0.1904716193675995
],
[
-0.46543604135513306,
0.1361844539642334,
0.016811899840831757
],
[
0.5375066995620728,
-2.607818126678467,
0.44743239879608154
],
[
0.5254018306732178,
-0.08049841225147247,
0.0680178701877594
],
[
-0.18527288734912872,
-0.10883699357509613,
-0.08676066994667053
],
[
-0.6239156723022461,
0.1325848400592804,
-0.3611502945423126
],
[
-0.2771628797054291,
-0.3389824330806732,
-0.110006183385849
],
[
-0.14028608798980713,
-0.4808245301246643,
0.18343442678451538
],
[
-0.08210433274507523,
0.14845030009746552,
1.370002269744873
],
[
0.09319710731506348,
0.6691993474960327,
0.11970298737287521
],
[
0.3985087275505066,
0.3976723849773407,
-0.7102752923965454
],
[
0.620465874671936,
-0.3074350655078888,
0.24684680998325348
],
[
-0.0781058520078659,
-0.02632744051516056,
0.956436038017273
],
[
-0.07432758808135986,
-0.25357022881507874,
-0.23532390594482422
],
[
-0.4397681653499603,
-0.5934803485870361,
0.5085482597351074
],
[
-0.6614466309547424,
0.06779351085424423,
-0.17643669247627258
],
[
0.029147399589419365,
0.3606736660003662,
0.5191577672958374
],
[
0.3833519220352173,
-0.44400715827941895,
0.05885513126850128
],
[
0.36225688457489014,
0.011106359772384167,
0.17604078352451324
],
[
0.35225799679756165,
0.13986170291900635,
-0.4705154299736023
],
[
-0.5153453946113586,
0.3323187828063965,
-0.12779979407787323
],
[
-0.07954394072294235,
-0.16128265857696533,
0.09954050928354263
],
[
-0.016915559768676758,
-0.2641240358352661,
-0.2881903350353241
],
[
-0.2635945677757263,
0.46691712737083435,
-0.18190325796604156
],
[
2.5085251331329346,
-0.7290301322937012,
1.1236439943313599
]
]
| null | [
[
25.772794723510742,
0.4605199992656708,
-0.22870199382305145
],
[
0.4605199992656708,
22.72072410583496,
-1.0795910358428955
],
[
-0.22870199382305145,
-1.0795910358428955,
21.031768798828125
]
]
| true | null | null | -117.578651 | null | 1.062458 | 4.739909 | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} | MD_1213582242930949697188121 | 2024-08-16T15:19:27 | 3352616103787143974251152813578720275489464550539832993308268624369933584144916485449459901553559286161804091905838046631267953354316673570571964255350517 | PO_3352616103787143974251152 | {"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_16"
]
| [
"DS_8y775we7um7w_0"
]
| 2023-12-01T22:52:29 | 2517514016592985332492139690949498293125763633764047092434695433197385749764978297485924067181200035209224414569015078888835625867886514552627299276350594 | CO_2517514016592985332492139 | 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.