23 Single-Element DNPs -- ColabFit
Collection
Datasets from "23 Single-Element DNPs" in ColabFit format • 24 items • Updated
property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1003112607042481112739554 | 10031126070424811127395542977403414343497886889005326861986192258550639478277072121440856107013082531848349202891781716595180280979936799390182904993381225 | 2025-04-16T16:50:51 | DS_mevqyitwxukc_0 | 1 | VASP | DFT-PBE | -13.455693 | [
[
-0.010168329812586308,
0.05411326140165329,
-0.11757591366767883
],
[
0.14628438651561737,
0.6723389625549316,
0.3239738643169403
],
[
0.10547097027301788,
-0.7632725238800049,
-0.5450310707092285
],
[
0.03129743039608002,
-0.9587427973747253,
-0.3052408... | [
[
45.35639190673828,
1.2701090574264526,
-8.135491371154785
],
[
1.2701090574264526,
45.489601135253906,
3.281714916229248
],
[
-8.135491371154785,
3.281714916229248,
51.47414016723633
]
] | true | null | null | null | null | null | 1.125073 | 0.688812 | null | CO_8066564891816918774345288 | 8066564891816918774345288454472464000876575723350723766059419659196303209692436691391904416878427914500732554176798685331559309282033447598062584524878006 | 4816897339076706794225675102597355975526736508532115750639387023644849034329522398185648213774979155340604098631191445635341161422246079529285984883488485 | [
[
5.952023029327393,
0,
0
],
[
1.6713409423828125,
4.135497093200684,
0
],
[
0,
0,
10.414837837219238
]
] | [
[
5.998807907104492,
2.4816999435424805,
1.6650429964065552
],
[
1.5788350105285645,
1.8886510133743286,
10.072985649108887
],
[
6.109912872314453,
2.4812099933624268,
5.570370197296143
],
[
2.547369956970215,
4.058112144470215,
8.624519348144531
],
[
... | [
true,
true,
true
] | Mg16 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Mg_iter_all_Mg_iter1_2_mp-153_elastic_B222_dist03_1_237_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7012/MD_7371954212429632770517012.json | null | {"materials-project-id": "mp-153", "temperature": 237, "hash": "7371954212429632770517012643553610510801711472230782636197481531550355223876641312335481565473602880826771612745715691411939803584441085368976409304052552", "id": "MD_7371954212429632770517012"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1001373784821225301872062 | 10013737848212253018720621895523104251205311671865383461120191121417603877770883888659711319496050717791641075363774726124679013523658401999707775204547960 | 2025-04-17T18:48:22 | DS_mevqyitwxukc_0 | 1 | VASP | DFT-PBE | -1.481649 | [
[
2.2999999771400326e-7,
-2.6000000730164174e-7,
-1.3999999737279722e-7
]
] | [
[
-0.03924800083041191,
-9.999999974752427e-7,
-9.999999974752427e-7
],
[
-9.999999974752427e-7,
-0.03924800083041191,
-9.999999974752427e-7
],
[
-9.999999974752427e-7,
-9.999999974752427e-7,
-0.03924800083041191
]
] | true | null | null | null | null | null | 0 | 0 | null | CO_8117613353390808272103787 | 8117613353390808272103787217271725188258606226572530425587192007429742732358555670733982035730973267354618683330009994252555107091954219387022481022037404 | 7529804100838055860339255614719835347042683364319198243983102339668979841429140590127072765185917604727380190971480444686505159379119211658309723800565265 | [
[
-1.7896449565887451,
1.7896449565887451,
1.7896449565887451
],
[
1.7896449565887451,
-1.7896449565887451,
1.7896449565887451
],
[
1.7896449565887451,
1.7896449565887451,
-1.7896449565887451
]
] | [
[
1.8379930257797241,
-1.6206549406051636,
1.6689989566802979
]
] | [
true,
true,
true
] | Mg | Mg | A | [
"Mg"
] | [
1
] | [
12
] | 1 | 1 | 0 | [
0,
0,
0
] | [
"Mg_iter_all_Mg_iter0_237_4_mp-110_13"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7291/MD_7349827818344528366337291.json | null | {"materials-project-id": "mp-110", "temperature": 237, "hash": "7349827818344528366337291912359051638615709557358541932917012547555833348786655160085198230576985880833055658949278483702117882387193123452216372620235531", "id": "MD_7349827818344528366337291"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1001436254157241809835400 | 10014362541572418098354008160765658812150325710358888542511370398434095844104488767828377616181278449470302842523247422529493186630504170297111407725256127 | 2025-04-16T18:18:40 | DS_mevqyitwxukc_0 | 1 | VASP | DFT-PBE | 37.215332 | [
[
23.42983627319336,
0.548480212688446,
7.599999776175537e-7
],
[
23.42983627319336,
0.548480212688446,
-8.000000093488779e-7
],
[
-0.00006659000064246356,
-0.6993008255958557,
5.399999736255268e-7
],
[
-0.00006661000224994496,
-0.69930100440979,
-5.599999... | [
[
186.48150634765625,
0,
0
],
[
0,
13.33397102355957,
0
],
[
0,
0,
7.062185764312744
]
] | true | null | null | null | null | null | 23.436255 | 12.272449 | null | CO_5072348640435275004946997 | 5072348640435275004946997113755450034865077428362934790409063906833914280428492240731921247645096346390350833461470291702589803239161026518057046960658155 | 980200485531419688675310895789151461387922146965270846413110273892330620314457460267844806503979372851726457280693824747154114023008433514055915108407424 | [
[
2.2302310466766357,
-5.518392086029053,
0
],
[
2.2302310466766357,
5.518392086029053,
0
],
[
0,
0,
10.414837837219238
]
] | [
[
1.5930219888687134,
-0.9197390079498291,
3.905564069747925
],
[
1.5930219888687134,
-0.9197390079498291,
9.112982749938965
],
[
3.186047077178955,
1.8394620418548584,
3.905564069747925
],
[
3.186047077178955,
1.8394620418548584,
9.112982749938965
],
... | [
true,
true,
true
] | Mg16 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Mg_iter_all_Mg_iter0_950_2_mp-153_elastic_B222_dist03_1_2",
"Mg_iter_all_Mg_iter0_237_2_mp-153_elastic_B222_dist03_1_9"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7012/MD_7371954212429632770517012.json | null | {"materials-project-id": "mp-153", "temperature": 237, "hash": "7371954212429632770517012643553610510801711472230782636197481531550355223876641312335481565473602880826771612745715691411939803584441085368976409304052552", "id": "MD_7371954212429632770517012"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1002140084619866987529273 | 10021400846198669875292732696823030158240521744116069604928019876395448892163250959022825563082614960055202390588369791432083279781026854050518654175149049 | 2025-04-16T18:08:56 | DS_mevqyitwxukc_0 | 1 | VASP | DFT-PBE | -21.100761 | [
[
-0.5847717523574829,
1.316381573677063,
1.5924499034881592
],
[
-0.16805647313594818,
0.05142159014940262,
0.06460258364677429
],
[
0.11026778072118759,
-0.3597176969051361,
-0.15523624420166016
],
[
0.04913344979286194,
0.00461605004966259,
-0.050934489... | [
[
8.518468856811523,
0.24475400149822235,
3.558105945587158
],
[
0.24475400149822235,
11.344696998596191,
1.0578110218048096
],
[
3.558105945587158,
1.0578110218048096,
17.46017074584961
]
] | true | null | null | null | null | null | 3.327882 | 0.973151 | null | CO_1208459513606258602624488 | 12084595136062586026244881257304109122122650082678676936844705404038706154505061532112860405543737201355484086429679118011148922100957252326554590972007310 | 3958157422613288671409611049448611954955758795048671227433349952118240714972527713408739862881261108647541256622716249112791862165346863996602147738481834 | [
[
6.418799877166748,
0,
0
],
[
-3.209399938583374,
5.558844089508057,
0
],
[
0,
0,
10.260000228881836
]
] | [
[
-0.0209369994699955,
1.9552090167999268,
2.5732839107513428
],
[
0.0814640000462532,
5.514500141143799,
0.003659999929368496
],
[
3.125878095626831,
1.9481409788131714,
2.6142220497131348
],
[
-1.6198339462280273,
2.838473081588745,
0.04131700098514557
... | [
true,
true,
true
] | Mg17 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 17 | 1 | 0 | [
0,
0,
0
] | [
"Mg_iter_all_Mg_iter0_950_2_mp-153_interstitials_HCP2_dbP_10"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5514/MD_1209119519999419905375514.json | null | {"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4934659279629930131804996 | 4934659279629930131804996470669327526246664416359378763297627399029855911434595853698874265929572774948517972066678065648180563979398286851577468999829222 | 2025-04-16T16:08:56 | DS_mevqyitwxukc_0 | 1 | VASP | DFT-PBE | -20.104597 | [
[
-0.10225169360637665,
-0.20361028611660004,
-0.008292179554700851
],
[
-0.3023422658443451,
-0.09994322061538696,
0.013353030197322369
],
[
0.042892299592494965,
0.0816340371966362,
-0.042277079075574875
],
[
-0.019218379631638527,
0.14468538761138916,
-... | [
[
-8.902132987976074,
-0.17605499923229218,
-0.11647699773311615
],
[
-0.17605499923229218,
-10.8047456741333,
-0.09875799715518951
],
[
-0.11647699773311615,
-0.09875799715518951,
-8.110505104064941
]
] | true | null | null | null | null | null | 0.603582 | 0.277128 | null | CO_4072905036241575494630735 | 4072905036241575494630735429657575782456041838892148206565276707511004265679916309068664317184481076897281234991061279156959616830613360677663210237576485 | 1738197747267550162834832681213626207463592153391726486262651375034324809564743087880780959804139708068361615873099736701809935514651263294118540950550315 | [
[
3.1860439777374268,
-7.173910140991211,
0
],
[
3.1860439777374268,
7.173910140991211,
0
],
[
0,
0,
10.414837837219238
]
] | [
[
1.5893269777297974,
-0.896694004535675,
3.882982015609741
],
[
1.625525951385498,
-0.9450700283050537,
9.111674308776855
],
[
3.145219087600708,
1.891111969947815,
3.9264230728149414
],
[
3.1785030364990234,
1.8701529502868652,
9.128274917602539
],
[... | [
true,
true,
true
] | Mg16 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Mg_iter_all_Mg_iter0_237_2_mp-153_elastic_B222_dist03_2_9"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7012/MD_7371954212429632770517012.json | null | {"materials-project-id": "mp-153", "temperature": 237, "hash": "7371954212429632770517012643553610510801711472230782636197481531550355223876641312335481565473602880826771612745715691411939803584441085368976409304052552", "id": "MD_7371954212429632770517012"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4931780779805284563143436 | 4931780779805284563143436491506611250430481136570910879415901596501978785199444766738853152275034769896157467449067332282309801293132295869669722676601497 | 2025-04-16T17:04:26 | DS_mevqyitwxukc_0 | 1 | VASP | DFT-PBE | -42.343262 | [
[
0.7390948534011841,
-0.16978226602077484,
0.29060494899749756
],
[
-0.20719462633132935,
0.5015756487846375,
-0.09140288829803467
],
[
1.1371015310287476,
-0.5058216452598572,
-0.10466133803129196
],
[
0.4705197215080261,
-0.19171807169914246,
-0.2585683... | [
[
21.838523864746094,
7.053028106689453,
-1.3281179666519165
],
[
7.053028106689453,
14.584467887878418,
-0.1577730029821396
],
[
-1.3281179666519165,
-0.1577730029821396,
15.926398277282715
]
] | true | null | null | null | null | null | 1.325557 | 0.772941 | null | CO_1293399607327666927717313 | 12933996073276669277173135718586757951803750931330489348290356096682762642550100665800807541677201195856208893573320202609099283763379703451304913346218621 | 63476252128612956991129409236879298928442853501716337852848792773211218270707350625715382901226185613163318863937219802287797698170654100379250454924742 | [
[
9.011199951171875,
2.703360080718994,
0
],
[
0,
9.011199951171875,
0
],
[
0,
0,
9.011199951171875
]
] | [
[
2.328942060470581,
9.126270294189453,
8.946127891540527
],
[
2.433274030685425,
8.930295944213867,
4.495800971984863
],
[
2.1594409942626953,
4.69901180267334,
0.11399900168180466
],
[
2.2728350162506104,
4.618443012237549,
4.575063228607178
],
[
... | [
true,
true,
true
] | Mg32 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Mg_iter_all_Mg_iter0_950_0_mp-1056702_elastic_B222_dist03_6_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0114/MD_1257661630450742361640114.json | null | {"materials-project-id": "mp-1056702", "temperature": 950, "hash": "12576616304507423616401141409228119776286938457121300600774280533954181748713572328048008160939984695330828301064379255497147861055913754186023152385804196", "id": "MD_1257661630450742361640114"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4931694442809984427520756 | 4931694442809984427520756673422686348072882335423373405543839377935837484634837753402599135639732941702406812820149781505832442230444543453876620063646983 | 2025-04-16T16:03:51 | DS_mevqyitwxukc_0 | 1 | VASP | DFT-PBE | -14.014623 | [
[
-0.5889542698860168,
0.45381516218185425,
1.0364493131637573
],
[
-0.7251168489456177,
0.7114044427871704,
-0.4410979747772217
],
[
1.4692704677581787,
-2.041456699371338,
-0.8014929294586182
],
[
-0.37381434440612793,
-1.0616381168365479,
0.183950871229... | [
[
50.00298309326172,
1.3882149457931519,
0.5481370091438293
],
[
1.3882149457931519,
46.14582061767578,
0.5664160251617432
],
[
0.5481370091438293,
0.5664160251617432,
44.99148941040039
]
] | true | null | null | null | null | null | 2.639828 | 1.44988 | null | CO_5883632242570194246334806 | 5883632242570194246334806948566634933314217293546902480159913816983214276014806715363924313892977631000959794869016277151170757778180845122768181775661054 | 620537108851870314717486292241462243588715136460777727591188650641607749922687514860571829786568055458973995772894593788791694669924605552930188249440748 | [
[
5.011005878448486,
0,
0
],
[
0,
7.1585798263549805,
0
],
[
0,
0,
7.1585798263549805
]
] | [
[
0.6102179884910583,
7.13147497177124,
6.570699214935303
],
[
0.43511098623275757,
0.8770639896392822,
4.098893165588379
],
[
0.3345000147819519,
4.708927154541016,
0.4090699851512909
],
[
0.43046998977661133,
3.7675459384918213,
3.1502599716186523
],
... | [
true,
true,
true
] | Mg16 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Mg_iter_all_Mg_iter1_4_mp-110_elastic_B222_dist03_1_950_8"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4805/MD_4071297610041108069984805.json | null | {"materials-project-id": "mp-110", "temperature": 950, "hash": "4071297610041108069984805009856952269798558874393065181579371041159958004630405908436992660889520622997106106716402589875514072045176044401497905005480464", "id": "MD_4071297610041108069984805"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4920896733501967704647365 | 492089673350196770464736514166282832687020913125936748448697936182507187625429105815402333234305461635964050429684415415944107845418190295918098788094494 | 2025-04-16T20:18:47 | DS_mevqyitwxukc_0 | 1 | VASP | DFT-PBE | -20.28755 | [
[
-0.0016308999620378017,
1.7212039232254028,
0.5321434140205383
],
[
-0.02271747961640358,
1.7746002674102783,
0.5324947237968445
],
[
0.028086550533771515,
0.007846459746360779,
-0.03085630014538765
],
[
0.0014479500241577625,
0.0179117601364851,
0.01218... | [
[
10.194531440734863,
-0.06228899955749512,
-0.018093999475240707
],
[
-0.06228899955749512,
11.697094917297363,
4.261064052581787
],
[
-0.018093999475240707,
4.261064052581787,
-1.5610450506210327
]
] | true | null | null | null | null | null | 1.906443 | 0.934434 | null | CO_2715318515344656701165325 | 2715318515344656701165325812147716757526357166113860154366447790705468263860589063070088324955011543413339766727853865568134788031772663103778222250116264 | 11324463291911356140356846035954075129150836088935535083757516322388467912400515880681915652623239145596948183405787924368045499640588161384804639505963579 | [
[
7.1585798263549805,
0,
0
],
[
0,
7.1585798263549805,
2.147573947906494
],
[
0,
0,
7.1585798263549805
]
] | [
[
0.00005999999848427251,
0.00824199989438057,
7.154883861541748
],
[
0.007644999772310257,
7.156900882720947,
5.727441787719727
],
[
7.150266170501709,
3.58902907371521,
7.1628618240356445
],
[
7.157080173492432,
3.5847060680389404,
3.582412004470825
],... | [
true,
true,
true
] | Mg16 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Mg_iter_all_Mg_iter0_237_4_mp-110_elastic_B222_dist03_8_8"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7291/MD_7349827818344528366337291.json | null | {"materials-project-id": "mp-110", "temperature": 237, "hash": "7349827818344528366337291912359051638615709557358541932917012547555833348786655160085198230576985880833055658949278483702117882387193123452216372620235531", "id": "MD_7349827818344528366337291"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4926705735654519574537456 | 4926705735654519574537456992999847456861130832345952630702281786284328364043578511571531263233242657378216499765834085197083786659717178725438408966876755 | 2025-04-16T18:29:46 | DS_mevqyitwxukc_0 | 1 | VASP | DFT-PBE | -20.67647 | [
[
0.5603693127632141,
-0.2561158239841461,
1.698617935180664
],
[
-0.1429603397846222,
-0.005878630094230175,
-0.04123269021511078
],
[
0.45050469040870667,
-0.2920105755329132,
1.1300854682922363
],
[
-0.009227120317518711,
-0.05058649182319641,
0.0473536... | [
[
-0.8310089707374573,
-0.08538699895143509,
4.393223762512207
],
[
-0.08538699895143509,
8.4697847366333,
-0.2041269987821579
],
[
4.393223762512207,
-0.2041269987821579,
11.079611778259277
]
] | true | null | null | null | null | null | 1.806907 | 0.837475 | null | CO_8371199973432611309072038 | 8371199973432611309072038698119368637523169998747300821351534734576726210985954849539501280692833221664234521163513926630049853962523543956330667009864089 | 7735193191440429803134458986072936527595380416611196107167067739049314794747262863093575757053478769036596328022720164941164972309872317452426132507471964 | [
[
7.1585798263549805,
0,
0
],
[
0,
7.1585798263549805,
0
],
[
2.147573947906494,
0,
7.1585798263549805
]
] | [
[
0.012353000231087208,
0.022321999073028564,
0.019037999212741852
],
[
7.191886901855469,
7.138372898101807,
3.5783650875091553
],
[
7.132659912109375,
3.620404005050659,
0.05434500053524971
],
[
7.1518659591674805,
3.602936029434204,
3.5941030979156494
... | [
true,
true,
true
] | Mg16 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Mg_iter_all_Mg_iter0_237_4_mp-110_elastic_B222_dist03_10_10"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7291/MD_7349827818344528366337291.json | null | {"materials-project-id": "mp-110", "temperature": 237, "hash": "7349827818344528366337291912359051638615709557358541932917012547555833348786655160085198230576985880833055658949278483702117882387193123452216372620235531", "id": "MD_7349827818344528366337291"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4918139098251114266056289 | 4918139098251114266056289270267540408307302007655824806030439057584276299133052256798609196585981328847445640637473570497508465749397215406772599783958515 | 2025-04-16T17:35:49 | DS_mevqyitwxukc_0 | 1 | VASP | DFT-PBE | -23.423866 | [
[
0.21111038327217102,
-0.2969588339328766,
0.03642445057630539
],
[
-0.47779616713523865,
0.22258135676383972,
0.03502960130572319
],
[
0.3462693989276886,
-0.3938945531845093,
-0.05331733077764511
],
[
0.053430311381816864,
-0.24186359345912933,
-0.24141... | [
[
1.0131759643554688,
0.3266800045967102,
-0.3712489902973175
],
[
0.3266800045967102,
1.9879560470581055,
0.025391999632120132
],
[
-0.3712489902973175,
0.025391999632120132,
1.7178159952163696
]
] | true | null | null | null | null | null | 0.95268 | 0.509162 | null | CO_4651854008973411577051603 | 465185400897341157705160365260944167287586739822151923760832655147701148797613882763015809349024987742132417931375826715119133266234201368615560094539852 | 10982233790263209199798447427607229359757988929325243072597124648912002331001877498673283951249199981245447307306967263740931666342745099143910504141838230 | [
[
3.1860439777374268,
-5.518392086029053,
0
],
[
3.1860439777374268,
5.518392086029053,
0
],
[
3.124450922012329,
0,
10.414837837219238
]
] | [
[
4.784004211425781,
4.683444023132324,
3.830157995223999
],
[
8.08359432220459,
-0.9909420013427734,
9.108953475952148
],
[
3.0539588928222656,
1.9941120147705078,
3.9751999378204346
],
[
6.3471221923828125,
-3.593406915664673,
9.160771369934082
],
[
... | [
true,
true,
true
] | Mg16 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Mg_iter_all_Mg_iter0_950_2_mp-153_elastic_B222_dist03_10_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5514/MD_1209119519999419905375514.json | null | {"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4922686932361463878419057 | 4922686932361463878419057249058667264455096502161190040287379662096179758739747974342561344905581301671880248079717130920052132523206774444144289006819641 | 2025-04-16T21:21:56 | DS_mevqyitwxukc_0 | 1 | VASP | DFT-PBE | -18.452599 | [
[
0.07876425236463547,
-0.1151215210556984,
-0.5664295554161072
],
[
-0.6231054067611694,
-5.900518894195557,
-0.0570833794772625
],
[
0.19952067732810974,
-0.11751264333724976,
-0.09487064182758331
],
[
0.1268330067396164,
-0.08431337028741837,
-0.0853632... | [
[
24.027992248535156,
1.661715030670166,
0.3251259922981262
],
[
1.661715030670166,
19.866886138916016,
-0.5621489882469177
],
[
0.3251259922981262,
-0.5621489882469177,
7.021976947784424
]
] | true | null | null | null | null | null | 6.93439 | 1.386786 | null | CO_4000563997141178219227852 | 4000563997141178219227852246034071756363604839436132871390130856840400743409544627092854077779398369563582365915251849398115975242934106031084653793368494 | 5476512885701800072523136401524211399773035577613816794868610749409222329302570914925357084872625760412803703307893788072398669352963739140457217681254197 | [
[
6.418799877166748,
0,
0
],
[
-3.209399938583374,
5.558844089508057,
0
],
[
0,
0,
10.260000228881836
]
] | [
[
0.001398000051267445,
0.06124800071120262,
10.053852081298828
],
[
0.08218400180339813,
2.409574031829834,
2.6024041175842285
],
[
3.121256113052368,
0.11557800322771072,
0.060899000614881516
],
[
3.2077949047088623,
1.9203569889068604,
2.607309103012085... | [
true,
true,
true
] | Mg17 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 17 | 1 | 0 | [
0,
0,
0
] | [
"Mg_iter_all_Mg_iter0_950_2_mp-153_interstitials_HCP2_interTdB_3"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5514/MD_1209119519999419905375514.json | null | {"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1005755012491142250734059 | 10057550124911422507340597962779085369565667034742292085757073078224135088058828303122401607197527414666035188176611251727427475625286864132281514091242545 | 2025-04-16T20:07:31 | DS_mevqyitwxukc_0 | 1 | VASP | DFT-PBE | -20.320772 | [
[
-0.27828413248062134,
-0.06368891894817352,
0.037864550948143005
],
[
-0.3064359724521637,
-0.0035688099451363087,
-0.015043689869344234
],
[
-0.20914174616336823,
-0.029081089422106743,
-0.046917568892240524
],
[
-0.2323399931192398,
-0.029644720256328583,
... | [
[
-4.9676690101623535,
0.11061500012874603,
0.015565999783575535
],
[
0.11061500012874603,
-6.505475997924805,
0.008837999776005745
],
[
0.015565999783575535,
0.008837999776005745,
-6.513463020324707
]
] | true | null | null | null | null | null | 0.306826 | 0.168769 | null | CO_5586737908064586221074494 | 5586737908064586221074494421895093468406503625833565012607343931718328460717800072747146833538272815828131274529525356006806793116307684154603070605301105 | 9470282013957056037252071086426513362144225467004426491255394707983500748019729158156252143444310572831425038587562850025892357294398003059326328460002202 | [
[
9.306154251098633,
0,
0
],
[
0,
7.1585798263549805,
0
],
[
0,
0,
7.1585798263549805
]
] | [
[
9.303876876831055,
0.015964999794960022,
7.145083904266357
],
[
0.020261000841856003,
7.145109176635742,
3.5784189701080322
],
[
9.279069900512695,
3.6081039905548096,
0.012649999931454659
],
[
9.299322128295898,
3.5952229499816895,
3.5886359214782715
... | [
true,
true,
true
] | Mg16 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Mg_iter_all_Mg_iter0_237_4_mp-110_elastic_B222_dist03_0_18"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7291/MD_7349827818344528366337291.json | null | {"materials-project-id": "mp-110", "temperature": 237, "hash": "7349827818344528366337291912359051638615709557358541932917012547555833348786655160085198230576985880833055658949278483702117882387193123452216372620235531", "id": "MD_7349827818344528366337291"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1004312774558237591452656 | 10043127745582375914526567685055434847718337381430650980559292052692792001605201005516783040204893805105527356996997155946789195453985095824515401391653283 | 2025-04-16T20:47:45 | DS_mevqyitwxukc_0 | 1 | VASP | DFT-PBE | -20.398005 | [
[
0.881007194519043,
1.6298487186431885,
1.7776895761489868
],
[
-0.5789263844490051,
0.10050418972969055,
-0.0408940389752388
],
[
0.27996569871902466,
-0.3239831030368805,
-0.09900026768445969
],
[
-0.1676625907421112,
0.13626694679260254,
-0.19853442907... | [
[
6.7136969566345215,
7.512874126434326,
0.5401740074157715
],
[
7.512874126434326,
15.134905815124512,
0.6150069832801819
],
[
0.5401740074157715,
0.6150069832801819,
19.718034744262695
]
] | true | null | null | null | null | null | 2.63996 | 1.060944 | null | CO_5817930199946278443297443 | 581793019994627844329744307936109880951611119442807645125532821202301931466827875514184901361387649325282360510823618970922214887693892827107051398702126 | 3226546820279280923477054883961685557938566593420945756379513633774433569031354855871267759595101378127115092658598564517743566415392864569258472873164291 | [
[
6.418799877166748,
0,
0
],
[
-3.209399938583374,
5.558844089508057,
0
],
[
0,
0,
10.260000228881836
]
] | [
[
0.04545300081372261,
1.9794620275497437,
2.617392063140869
],
[
-0.11241599917411804,
5.505255222320557,
0.0030900000128895044
],
[
3.1444408893585205,
1.9300659894943237,
2.606642961502075
],
[
-1.6369190216064453,
2.8766860961914062,
0.0281440000981092... | [
true,
true,
true
] | Mg17 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 17 | 1 | 0 | [
0,
0,
0
] | [
"Mg_iter_all_Mg_iter0_950_2_mp-153_interstitials_HCP2_dbPP_11"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5514/MD_1209119519999419905375514.json | null | {"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1004644815733048846180441 | 10046448157330488461804416507658069432715431847627303501361996738353592242097171499516139692679927820311938118036211537616314796338956644991980949076115344 | 2025-04-16T21:43:25 | DS_mevqyitwxukc_0 | 1 | VASP | DFT-PBE | -43.572395 | [
[
0.26816681027412415,
-0.02134554088115692,
0.0773363783955574
],
[
0.06017259135842323,
0.11560770124197006,
-0.03563946112990379
],
[
0.38559097051620483,
-0.10643863677978516,
-0.03928826004266739
],
[
0.24731867015361786,
-0.04059324041008949,
-0.0455... | [
[
31.57603645324707,
8.887742042541504,
-0.2250789999961853
],
[
8.887742042541504,
3.3938710689544678,
-0.02917799912393093
],
[
-0.2250789999961853,
-0.02917799912393093,
1.490486979484558
]
] | true | null | null | null | null | null | 0.951075 | 0.512921 | null | CO_5708050063269728100218485 | 5708050063269728100218485452843616386961554182952983264510002035542440199666891532752326878048121927376596089452131550536954115828426688711846867791037178 | 6297321173851291200378079369255435784106977686299592566810927670614465239046508715677065205472953690876130233512827930515633440218098743608471275225364047 | [
[
9.011199951171875,
2.703360080718994,
0
],
[
0,
9.011199951171875,
0
],
[
0,
0,
9.011199951171875
]
] | [
[
2.2671499252319336,
9.039430618286133,
8.992280960083008
],
[
2.3002469539642334,
8.990131378173828,
4.504679203033447
],
[
2.2259609699249268,
4.55364990234375,
0.024406999349594116
],
[
2.257925033569336,
4.532905101776123,
4.523403167724609
],
[
... | [
true,
true,
true
] | Mg32 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Mg_iter_all_Mg_iter0_237_0_mp-1056702_elastic_B222_dist03_6_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4429/MD_3439659285659338594744429.json | null | {"materials-project-id": "mp-1056702", "temperature": 237, "hash": "3439659285659338594744429554995128402634124993844567363121524767592147956870772456577025403142995038416572931380179484889726124110952249575049066684984209", "id": "MD_3439659285659338594744429"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1004851566795814065732205 | 10048515667958140657322052480303193674512008808251194722841461189321572513804073589142389896093652514362213076373888159135548617263517669767856581647643145 | 2025-04-16T18:07:53 | DS_mevqyitwxukc_0 | 1 | VASP | DFT-PBE | -40.198414 | [
[
0.10299772024154663,
-0.11487264931201935,
0.14041976630687714
],
[
-0.17973050475120544,
0.07935792207717896,
-0.051603950560092926
],
[
0.2880895137786865,
-0.2567293047904968,
-0.04938812181353569
],
[
0.09846849739551544,
-0.1322985589504242,
-0.0768... | [
[
51.332576751708984,
-13.308250427246094,
-0.4220759868621826
],
[
-13.308250427246094,
-0.10024700313806534,
-0.0339989997446537
],
[
-0.4220759868621826,
-0.0339989997446537,
-2.780406951904297
]
] | true | null | null | null | null | null | 3.461621 | 1.309154 | null | CO_1152595191803468306376921 | 11525951918034683063769214355658075674705341205143346288491882813314354569714365688630071074932329973446343931503548161803022598098939509354848699048619207 | 6068525131354785234244464644611596162343900516559426805434813909386357620859565568729618826115914570964035887578313905135913931425939147264743738984610294 | [
[
9.011199951171875,
-2.703360080718994,
0
],
[
0,
9.011199951171875,
0
],
[
0,
0,
9.011199951171875
]
] | [
[
2.2606968879699707,
0.04169299826025963,
8.980372428894043
],
[
2.317491054534912,
-0.033277999609708786,
4.506628036499023
],
[
2.197499990463257,
4.579432964324951,
0.03581099957227707
],
[
2.2488009929656982,
4.546932220458984,
4.532527923583984
],
... | [
true,
true,
true
] | Mg32 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Mg_iter_all_Mg_iter0_950_0_mp-1056702_elastic_B222_dist03_7_17"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0114/MD_1257661630450742361640114.json | null | {"materials-project-id": "mp-1056702", "temperature": 950, "hash": "12576616304507423616401141409228119776286938457121300600774280533954181748713572328048008160939984695330828301064379255497147861055913754186023152385804196", "id": "MD_1257661630450742361640114"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1006309644027784313408984 | 10063096440277843134089841024108125838580076329912213754608010584715964147788013823789552013327514048136491223473141312848093695775285334802403802087954743 | 2025-04-16T16:41:55 | DS_mevqyitwxukc_0 | 1 | VASP | DFT-PBE | -20.605673 | [
[
-0.23696711659431458,
-0.25252771377563477,
0.009287100285291672
],
[
-0.4784208834171295,
-0.057182010263204575,
0.018792269751429558
],
[
0.030926339328289032,
-0.006491720210760832,
-0.06070253998041153
],
[
-0.059404801577329636,
0.10177645832300186,
... | [
[
-14.064279556274414,
-0.0036770000588148832,
-0.21710500121116638
],
[
-0.0036770000588148832,
-12.010299682617188,
-0.20490899682044983
],
[
-0.21710500121116638,
-0.20490899682044983,
-8.389466285705566
]
] | true | null | null | null | null | null | 0.646205 | 0.337587 | null | CO_6463936142890362887472856 | 6463936142890362887472856070778404697107563439741180388705512858958380119750195307645955905592418372527821763649749298426950034053855748473840656477099521 | 3419244637065058627687618908376423483818450096364256584836220423212320190543941782682473138565868202912402727936929820024594303152675691772474573724298018 | [
[
4.141857147216797,
-5.518392086029053,
0
],
[
4.141857147216797,
5.518392086029053,
0
],
[
0,
0,
10.414837837219238
]
] | [
[
1.5479960441589355,
-0.87984299659729,
3.855118989944458
],
[
1.621427059173584,
-0.9810069799423218,
9.110552787780762
],
[
3.095318078994751,
1.9677000045776367,
3.949712038040161
],
[
3.16680908203125,
1.9241729974746704,
9.146170616149902
],
[
... | [
true,
true,
true
] | Mg16 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Mg_iter_all_Mg_iter0_237_2_mp-153_elastic_B222_dist03_0_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7012/MD_7371954212429632770517012.json | null | {"materials-project-id": "mp-153", "temperature": 237, "hash": "7371954212429632770517012643553610510801711472230782636197481531550355223876641312335481565473602880826771612745715691411939803584441085368976409304052552", "id": "MD_7371954212429632770517012"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1006467136986303253455046 | 10064671369863032534550468511099739926715992675757962771872940384089259462037115932944167836657211764495697246512298641997577317520657876515105883284372066 | 2025-04-16T21:52:07 | DS_mevqyitwxukc_0 | 1 | VASP | DFT-PBE | -13.187366 | [
[
0.8074020147323608,
0.20719397068023682,
0.14344583451747894
],
[
-0.719896137714386,
0.2787283957004547,
-0.5541909337043762
],
[
-0.5967354774475098,
-0.1557535082101822,
0.15215808153152466
],
[
-2.1414597034454346,
-0.30757543444633484,
1.24656558036... | [
[
48.37421798706055,
-0.36081498861312866,
-1.0387450456619263
],
[
-0.36081498861312866,
50.36482238769531,
-3.146820068359375
],
[
-1.0387450456619263,
-3.146820068359375,
46.44804763793945
]
] | true | null | null | null | null | null | 2.496874 | 1.637453 | null | CO_7657173600580603529160673 | 7657173600580603529160673780247294698386385577212618492127041116157801251082918995399248433134907240262639287704084445696558760289333700823067954581948227 | 3202957703755268943689404314847612145993845161199641950202950311414617684231707181950259917709765057672043055874952422260858497699350764502330429291619588 | [
[
7.1585798263549805,
0,
0
],
[
0,
5.011005878448486,
0
],
[
0,
0,
7.1585798263549805
]
] | [
[
6.363202095031738,
1.9578800201416016,
7.142571926116943
],
[
0.1221579983830452,
0.8714960217475891,
3.085179090499878
],
[
0.03665599972009659,
4.452445030212402,
0.6939420104026794
],
[
0.8712170124053955,
3.420851945877075,
3.3982579708099365
],
... | [
true,
true,
true
] | Mg16 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Mg_iter_all_Mg_iter1_4_mp-110_elastic_B222_dist03_3_950_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4805/MD_4071297610041108069984805.json | null | {"materials-project-id": "mp-110", "temperature": 950, "hash": "4071297610041108069984805009856952269798558874393065181579371041159958004630405908436992660889520622997106106716402589875514072045176044401497905005480464", "id": "MD_4071297610041108069984805"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1006582067181132557381720 | 1006582067181132557381720773607708400806619176052468677556519614184339603660563464948429717944366344249546652375857752535296844823525391399924303088630583 | 2025-04-16T21:44:51 | DS_mevqyitwxukc_0 | 1 | VASP | DFT-PBE | -20.627745 | [
[
0.661967396736145,
-0.8495336174964905,
0.18106186389923096
],
[
-0.1362585723400116,
-0.2610146999359131,
0.20952507853507996
],
[
1.9083750247955322,
-0.4499724209308624,
-0.6485215425491333
],
[
1.0647125244140625,
-0.4545925557613373,
-0.122250236570... | [
[
10.952054977416992,
-2.719428062438965,
-1.0797489881515503
],
[
-2.719428062438965,
1.3675930500030518,
0.11106500029563904
],
[
-1.0797489881515503,
0.11106500029563904,
8.119096755981445
]
] | true | null | null | null | null | null | 2.065176 | 0.849023 | null | CO_3440400355512492385920480 | 3440400355512492385920480500701155667204997518234499781039346073700398535603958893817398880933823019739470620248382810390774829561284703373953073898510837 | 6205870661832365513632364608382608810631155773415808748063327139364493945245180373535407113630211794480699264010465931556030071282135274968133229186514311 | [
[
7.1585798263549805,
-2.147573947906494,
0
],
[
0,
7.1585798263549805,
0
],
[
0,
0,
7.1585798263549805
]
] | [
[
0.11423499882221222,
0.050602998584508896,
7.079585075378418
],
[
0.2190600037574768,
7.045991897583008,
3.5860118865966797
],
[
7.154813766479492,
1.5644739866256714,
0.05772300064563751
],
[
0.09288399666547775,
3.637381076812744,
3.628506898880005
]... | [
true,
true,
true
] | Mg16 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Mg_iter_all_Mg_iter0_950_4_mp-110_elastic_B222_dist03_7_12"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4805/MD_4071297610041108069984805.json | null | {"materials-project-id": "mp-110", "temperature": 950, "hash": "4071297610041108069984805009856952269798558874393065181579371041159958004630405908436992660889520622997106106716402589875514072045176044401497905005480464", "id": "MD_4071297610041108069984805"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1006522269628877669033603 | 10065222696288776690336031196839845959758385905422368841898313012988114092453015061079742965216785662193982543524471670104947917304368955741110892069597464 | 2025-04-16T15:44:18 | DS_mevqyitwxukc_0 | 1 | VASP | DFT-PBE | -16.916773 | [
[
-0.39138263463974,
0.09650924801826477,
-0.06304307281970978
],
[
-0.17057879269123077,
0.08742926269769669,
-0.1000712513923645
],
[
3.7244460582733154,
4.3673577308654785,
-4.040359973907471
],
[
0.11279922723770142,
-0.0782124400138855,
-0.20370295643... | [
[
8.688570976257324,
5.620905876159668,
-8.488109588623047
],
[
5.620905876159668,
13.421392440795898,
1.4661190509796143
],
[
-8.488109588623047,
1.4661190509796143,
24.177806854248047
]
] | true | null | null | null | null | null | 9.808084 | 1.63557 | null | CO_9060230288313863876243752 | 9060230288313863876243752931301952593858995773510459208360009946292799775407678648401909862557940890779471411883648849657056788724023196950108476257607031 | 1170153726770940136937150813369884046060613812484696072043360752705543540971396374490280056029668219913561972945485923320834580700043074014016716119263166 | [
[
6.418799877166748,
0,
0
],
[
-3.209399938583374,
5.558844089508057,
0
],
[
0,
0,
10.260000228881836
]
] | [
[
-0.005516999866813421,
0.03171899914741516,
10.23894214630127
],
[
0.03886000066995621,
1.8312879800796509,
2.567379951477051
],
[
3.2145938873291016,
0.10232199728488922,
10.231062889099121
],
[
3.202043056488037,
1.8813999891281128,
2.5838100910186768
... | [
true,
true,
true
] | Mg17 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 17 | 1 | 0 | [
0,
0,
0
] | [
"Mg_iter_all_Mg_iter0_950_2_mp-153_interstitials_HCP2_interOhB_10"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5514/MD_1209119519999419905375514.json | null | {"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1004120323984925800130525 | 10041203239849258001305256667597510417963161735588034161995363494634039763605285156310736183090161697677939181179605183613679162706283006067025869083114989 | 2025-04-16T18:28:12 | DS_mevqyitwxukc_0 | 1 | VASP | DFT-PBE | -20.374538 | [
[
-0.2965540885925293,
-0.29020655155181885,
0.0024683400988578796
],
[
-0.6361944079399109,
-0.03179987892508507,
0.02063727006316185
],
[
0.03232543170452118,
0.023964930325746536,
-0.07287067919969559
],
[
-0.0723520815372467,
0.14821137487888336,
-0.03... | [
[
-13.209699630737305,
-0.011636000126600266,
-0.24417099356651306
],
[
-0.011636000126600266,
-10.720939636230469,
-0.21623100340366364
],
[
-0.24417099356651306,
-0.21623100340366364,
-7.479372024536133
]
] | true | null | null | null | null | null | 0.802327 | 0.421694 | null | CO_3920037376979220421947136 | 3920037376979220421947136485326143036643100443175925957852890732835949486446469333631651986538344158763081336650529421135563238925183450561726391142412428 | 12839981261130276431216264816076066642141260672652797289624323461854659373553842252523229514450801590538938520233154808546377806018453957468758380161971332 | [
[
4.141857147216797,
-5.518392086029053,
0
],
[
4.141857147216797,
5.518392086029053,
0
],
[
0,
0,
10.414837837219238
]
] | [
[
1.580077052116394,
-0.8608160018920898,
3.851077079772949
],
[
1.6677240133285522,
-0.9769780039787292,
9.109796524047852
],
[
3.0870020389556885,
1.9618120193481445,
3.9558470249176025
],
[
3.1673929691314697,
1.9112989902496338,
9.149918556213379
],
... | [
true,
true,
true
] | Mg16 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Mg_iter_all_Mg_iter0_950_2_mp-153_elastic_B222_dist03_0_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5514/MD_1209119519999419905375514.json | null | {"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4962014579450780447322218 | 496201457945078044732221801352231955315911111235303044730586021428431154273436863942181112608075854808365765091765093191836260812063272911731314280592331 | 2025-04-16T15:09:29 | DS_mevqyitwxukc_0 | 1 | VASP | DFT-PBE | -19.067434 | [
[
0.027101680636405945,
-0.21591834723949432,
-0.08228862285614014
],
[
0.81148761510849,
1.2971304655075073,
0.11559481918811798
],
[
0.16343416273593903,
-0.26342135667800903,
-0.1444772332906723
],
[
0.11567997187376022,
-2.435861587524414,
-0.067033343... | [
[
26.687023162841797,
1.8343470096588135,
-0.40653499960899353
],
[
1.8343470096588135,
12.827741622924805,
-0.05185599997639656
],
[
-0.40653499960899353,
-0.05185599997639656,
5.977431774139404
]
] | true | null | null | null | null | null | 5.05212 | 1.005061 | null | CO_7541973740725953534711465 | 7541973740725953534711465718161708062582577859246539830849778621512258313504113386516770031533856203887903997298735124695061770233398291905893464228901423 | 4467709830435486707542477991714640910322077936357568673005867566540585964920178612640139569764435960353575864650951069355657806503810441343572788706210913 | [
[
6.418799877166748,
0,
0
],
[
-3.209399938583374,
5.558844089508057,
0
],
[
0,
0,
10.260000228881836
]
] | [
[
0.0006799999973736703,
1.8906869888305664,
2.537101984024048
],
[
3.379209041595459,
0.04230000078678131,
0.004364999942481518
],
[
3.151693105697632,
1.920657992362976,
2.599073886871338
],
[
4.798175811767578,
2.740410089492798,
0.028106000274419785
... | [
true,
true,
true
] | Mg17 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 17 | 1 | 0 | [
0,
0,
0
] | [
"Mg_iter_all_Mg_iter0_950_2_mp-153_interstitials_HCP2_dbB_12"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5514/MD_1209119519999419905375514.json | null | {"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4957823370343731008209949 | 4957823370343731008209949505078975370905466102727773949256418750221671265523909792095639758161724364081283922058978003719080089154056108062075451446561651 | 2025-04-16T19:01:50 | DS_mevqyitwxukc_0 | 1 | VASP | DFT-PBE | -33.37804 | [
[
-0.4215766489505768,
-0.24288411438465118,
0.8865126967430115
],
[
-0.20686647295951843,
0.39752522110939026,
-0.3500972092151642
],
[
0.7105625867843628,
-0.45332902669906616,
-0.5160402059555054
],
[
-0.17221571505069733,
-0.4335862100124359,
0.0983493... | [
[
86.77790069580078,
-0.44767698645591736,
0.4738590121269226
],
[
-0.44767698645591736,
78.10167694091797,
-0.4813309907913208
],
[
0.4738590121269226,
-0.4813309907913208,
87.23978424072266
]
] | true | null | null | null | null | null | 1.222979 | 0.597735 | null | CO_9127660096802368313505309 | 9127660096802368313505309802143232719495246879515442780907574032342473711329915024863483681331740760467776526303490967932710996918551589233957729554917059 | 12212658471093956784212412778341771265338673833300353786943577610464039934378952758490727535374565908355700661871722160943106176514573680295902654463311024 | [
[
9.011199951171875,
0,
0
],
[
0,
6.307839870452881,
0
],
[
0,
0,
9.011199951171875
]
] | [
[
2.3168420791625977,
1.0646640062332153,
8.853094100952148
],
[
2.261760950088501,
0.9085440039634705,
4.533016204833984
],
[
2.1732380390167236,
4.205932140350342,
0.07903800159692764
],
[
2.2215189933776855,
4.2441301345825195,
4.433685779571533
],
... | [
true,
true,
true
] | Mg32 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Mg_iter_all_Mg_iter1_0_mp-1056702_elastic_B222_dist03_3_237_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4429/MD_3439659285659338594744429.json | null | {"materials-project-id": "mp-1056702", "temperature": 237, "hash": "3439659285659338594744429554995128402634124993844567363121524767592147956870772456577025403142995038416572931380179484889726124110952249575049066684984209", "id": "MD_3439659285659338594744429"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4958046686388773793113492 | 4958046686388773793113492181384274945493784955558777677966693160341256478048350602432546938684978933095468010449895655671179991897832933522059517342396940 | 2025-04-16T18:14:35 | DS_mevqyitwxukc_0 | 1 | VASP | DFT-PBE | -21.662682 | [
[
-0.042237598448991776,
-0.20842035114765167,
0.18630880117416382
],
[
-0.1758338361978531,
0.024410100653767586,
0.07584554702043533
],
[
0.2439652532339096,
-0.3438732922077179,
-0.3564293384552002
],
[
0.017315970733761787,
-0.24187366664409637,
-0.014... | [
[
4.508478164672852,
-0.08359800279140472,
-0.10092999786138535
],
[
-0.08359800279140472,
7.926606178283691,
4.317138195037842
],
[
-0.10092999786138535,
4.317138195037842,
2.9790470600128174
]
] | true | null | null | null | null | null | 0.591615 | 0.292662 | null | CO_3563311286620748832371816 | 3563311286620748832371816362820056991812917007176532974497833219512849530266113965852974949500857452585141733906627208363698961308331623191510668416670397 | 1502012975710209776926089818240468712584322378660777358565799319704745384142792607347666282396650487887137795743724509546852166197634053049358740721267170 | [
[
7.1585798263549805,
0,
0
],
[
0,
7.1585798263549805,
2.147573947906494
],
[
0,
0,
7.1585798263549805
]
] | [
[
7.155587196350098,
0.22837099432945251,
7.189321994781494
],
[
0.05333299934864044,
0.1706629991531372,
3.6442739963531494
],
[
7.104454040527344,
3.6461780071258545,
7.167770862579346
],
[
7.145463943481445,
3.615787982940674,
3.6142680644989014
],
... | [
true,
true,
true
] | Mg16 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Mg_iter_all_Mg_iter0_237_4_mp-110_elastic_B222_dist03_8_14"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7291/MD_7349827818344528366337291.json | null | {"materials-project-id": "mp-110", "temperature": 237, "hash": "7349827818344528366337291912359051638615709557358541932917012547555833348786655160085198230576985880833055658949278483702117882387193123452216372620235531", "id": "MD_7349827818344528366337291"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4952123076078938695036293 | 495212307607893869503629389018087659628836502874643486120227951331701472430151598578480336723763707557824996996397902886360408379682699303517665612029950 | 2025-04-16T17:11:55 | DS_mevqyitwxukc_0 | 1 | VASP | DFT-PBE | -42.545353 | [
[
0.7130966186523438,
-0.17675934731960297,
0.3126160800457001
],
[
-0.23130221664905548,
0.47084975242614746,
-0.09511660784482956
],
[
1.109534740447998,
-0.504479169845581,
-0.08750779181718826
],
[
0.4479806125164032,
-0.19679534435272217,
-0.250264674... | [
[
22.4866886138916,
6.947761058807373,
-1.2534550428390503
],
[
6.947761058807373,
13.163382530212402,
-0.1857209950685501
],
[
-1.2534550428390503,
-0.1857209950685501,
14.561347961425781
]
] | true | null | null | null | null | null | 1.291203 | 0.715178 | null | CO_8185134755073702941142488 | 8185134755073702941142488194678872819462864625772723598255768557336787225821999894789423990850317897401481534618426704714214629912344250695154461451096011 | 7077047135844380816090718916726431200960809376272861799888073605822078644816751353691585732010666198223721897831527249400298607525733173021997222678965957 | [
[
9.011199951171875,
2.703360080718994,
0
],
[
0,
9.011199951171875,
0
],
[
0,
0,
9.011199951171875
]
] | [
[
2.3184869289398193,
9.123414993286133,
8.944928169250488
],
[
2.4285030364990234,
8.929702758789062,
4.497589111328125
],
[
2.1520919799804688,
4.696070194244385,
0.10936799645423889
],
[
2.267458915710449,
4.615828037261963,
4.5744757652282715
],
[
... | [
true,
true,
true
] | Mg32 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Mg_iter_all_Mg_iter0_950_0_mp-1056702_elastic_B222_dist03_6_19"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0114/MD_1257661630450742361640114.json | null | {"materials-project-id": "mp-1056702", "temperature": 950, "hash": "12576616304507423616401141409228119776286938457121300600774280533954181748713572328048008160939984695330828301064379255497147861055913754186023152385804196", "id": "MD_1257661630450742361640114"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4960002008996988438518907 | 4960002008996988438518907813784179141508900111355672280939970019816381002164743357542123009619289231708214948347412654463928576568923774751346786480253900 | 2025-04-16T20:41:36 | DS_mevqyitwxukc_0 | 1 | VASP | DFT-PBE | -18.244175 | [
[
0.30779996514320374,
0.4333607256412506,
0.28763845562934875
],
[
0.011868109926581383,
0.6216048002243042,
0.4475524127483368
],
[
0.0335601307451725,
0.21388927102088928,
-0.8011228442192078
],
[
-0.0003140399930998683,
0.2920554578304291,
-0.803595781... | [
[
12.216998100280762,
-0.2502390146255493,
0.189969003200531
],
[
-0.2502390146255493,
12.555278778076172,
17.27483367919922
],
[
0.189969003200531,
17.27483367919922,
13.480158805847168
]
] | true | null | null | null | null | null | 1.886464 | 1.023179 | null | CO_1145462396208422119882079 | 11454623962084221198820797057509278315492478881087735306924507458185315056816130363180229647688535880661890927235257357756441606808130825950233010157872945 | 10644561640898911069245995535020300408982800043929758231148166218507660566615789597324595466272140052558600487988262689599988710389213739394569843648536796 | [
[
3.1860439777374268,
-5.518392086029053,
1.6555180549621582
],
[
3.1860439777374268,
5.518392086029053,
-1.6555180549621582
],
[
0,
0,
10.414837837219238
]
] | [
[
1.754683017730713,
-0.765487015247345,
3.9760549068450928
],
[
1.8174959421157837,
-0.844730019569397,
9.234111785888672
],
[
3.1162450313568115,
1.941890001296997,
3.9160749912261963
],
[
3.172168016433716,
1.9083160161972046,
9.114596366882324
],
[... | [
true,
true,
true
] | Mg16 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Mg_iter_all_Mg_iter0_950_2_mp-153_elastic_B222_dist03_9_10"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5514/MD_1209119519999419905375514.json | null | {"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4964769231793010007150379 | 496476923179301000715037931631092049957810562460074587628235018807700965602250573843385975797671188149160876920628697405207365073431207112083257703466356 | 2025-04-16T18:26:37 | DS_mevqyitwxukc_0 | 1 | VASP | DFT-PBE | -12.945403 | [
[
-0.05091261863708496,
-1.0202299356460571,
-0.2986650764942169
],
[
-1.497697114944458,
-0.046058181673288345,
-0.712066113948822
],
[
0.7727091908454895,
-2.062608003616333,
0.21097427606582642
],
[
-0.23090262711048126,
-0.598300039768219,
-0.654403328... | [
[
59.186405181884766,
-12.4078369140625,
-0.08448000252246857
],
[
-12.4078369140625,
49.00559616088867,
1.844931960105896
],
[
-0.08448000252246857,
1.844931960105896,
37.843955993652344
]
] | true | null | null | null | null | null | 2.612206 | 1.393426 | null | CO_1263408443915751951203732 | 12634084439157519512037321439231223292600459011960394246188461128787965543212482675618882338881436463662337691055922972484021099995398121551722358240526932 | 12351751549466435392374464978426973297761334423118493867280416260877792717846645269877494279812119039816793343604605983750577170149867445060166609482981264 | [
[
7.1585798263549805,
0,
0
],
[
0,
7.1585798263549805,
0
],
[
0,
0,
5.011005878448486
]
] | [
[
6.148400783538818,
0.41537800431251526,
4.6256608963012695
],
[
0.3678709864616394,
0.6659520268440247,
2.036892890930176
],
[
1.0229500532150269,
3.5184719562530518,
1.7112599611282349
],
[
7.024931907653809,
3.1223859786987305,
4.292644023895264
],
... | [
true,
true,
true
] | Mg16 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Mg_iter_all_Mg_iter1_4_mp-110_elastic_B222_dist03_5_950_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4805/MD_4071297610041108069984805.json | null | {"materials-project-id": "mp-110", "temperature": 950, "hash": "4071297610041108069984805009856952269798558874393065181579371041159958004630405908436992660889520622997106106716402589875514072045176044401497905005480464", "id": "MD_4071297610041108069984805"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4967199842941789800256602 | 4967199842941789800256602444149148462845804814070577418918623120321900342788398738949350101957531814883380094541123320394663210564159546057285456150651239 | 2025-04-16T16:23:19 | DS_mevqyitwxukc_0 | 1 | VASP | DFT-PBE | -20.26432 | [
[
0,
1.7881412506103516,
-0.5415356159210205
],
[
-9.99999993922529e-9,
1.7881412506103516,
-0.5415356755256653
],
[
-5.000000058430487e-8,
0.03007587045431137,
-0.0011710900580510497
],
[
-5.000000058430487e-8,
0.030075790360569954,
-0.0011711700353771448... | [
[
10.274565696716309,
0,
0
],
[
0,
11.757007598876953,
-4.32991886138916
],
[
0,
-4.32991886138916,
-1.5873329639434814
]
] | true | null | null | null | null | null | 1.868344 | 0.949221 | null | CO_9232201735130741721682059 | 9232201735130741721682059430827095941835393711863395025445464859954025862470743379123616691036272415827851513647231179231740389981644854744041811035153053 | 12604902277228886123455152769289303617001943105763394861303916056807841949311461321745040112797326186152562395064513732700519762287971519733320072070457324 | [
[
7.1585798263549805,
0,
0
],
[
0,
7.1585798263549805,
-2.147573947906494
],
[
0,
0,
7.1585798263549805
]
] | [
[
0,
0,
0
],
[
0,
0,
3.5792899131774902
],
[
0,
3.5792899131774902,
0
],
[
0,
3.5792899131774902,
3.5792899131774902
],
[
3.5792899131774902,
0,
0
],
[
3.5792899131774902,
0,
3.5792899131774902
],
[
3.579289913177490... | [
true,
true,
true
] | Mg16 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Mg_iter_all_Mg_iter0_237_4_mp-110_elastic_B222_dist03_9_17",
"Mg_iter_all_Mg_iter0_950_4_mp-110_elastic_B222_dist03_9_11"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4805/MD_4071297610041108069984805.json | null | {"materials-project-id": "mp-110", "temperature": 950, "hash": "4071297610041108069984805009856952269798558874393065181579371041159958004630405908436992660889520622997106106716402589875514072045176044401497905005480464", "id": "MD_4071297610041108069984805"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4972600370857566818256362 | 4972600370857566818256362727081971981165175999266290833848403099052045989197563436897788406943862297295582219282392251384082051925375223416324151034212938 | 2025-04-16T19:49:36 | DS_mevqyitwxukc_0 | 1 | VASP | DFT-PBE | -43.678352 | [
[
0.000016509999113623053,
0.4691321551799774,
0.28912749886512756
],
[
-0.16870521008968353,
0.6145642399787903,
0.2406797558069229
],
[
0.13496333360671997,
-0.44570690393447876,
-0.10830800235271454
],
[
0.011023749597370625,
-0.3667439818382263,
-0.103... | [
[
2.0089380741119385,
-0.3423129916191101,
-0.010114000178873539
],
[
-0.3423129916191101,
30.575193405151367,
8.39173698425293
],
[
-0.010114000178873539,
8.39173698425293,
3.8619790077209473
]
] | true | null | null | null | null | null | 0.800078 | 0.473684 | null | CO_1053320518552765937117412 | 10533205185527659371174122779547527285541281703944727391748320209172587845944781526899357934960962955560069941700338049193728592957784469526585135023902833 | 6088317662374240943955633037153206266249945251195553585672365577598130075377113281635806252816707982782278893340579400556129484351568469477644374214777620 | [
[
9.011199951171875,
0,
0
],
[
0,
9.011199951171875,
2.703360080718994
],
[
0,
0,
9.011199951171875
]
] | [
[
2.2587409019470215,
0.20090700685977936,
9.035627365112305
],
[
2.293440103530884,
0.16804799437522888,
4.557975769042969
],
[
2.2162909507751465,
4.542269229888916,
9.034734725952148
],
[
2.249001979827881,
4.5216851234436035,
4.522544860839844
],
[... | [
true,
true,
true
] | Mg32 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Mg_iter_all_Mg_iter0_237_0_mp-1056702_elastic_B222_dist03_8_8"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4429/MD_3439659285659338594744429.json | null | {"materials-project-id": "mp-1056702", "temperature": 237, "hash": "3439659285659338594744429554995128402634124993844567363121524767592147956870772456577025403142995038416572931380179484889726124110952249575049066684984209", "id": "MD_3439659285659338594744429"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4975146251239886973318709 | 4975146251239886973318709511634924820089417815290073148752715384601585119749018810985942062543060431781762153115528161504557210993614501603135194739715655 | 2025-04-16T18:46:02 | DS_mevqyitwxukc_0 | 1 | VASP | DFT-PBE | -15.941747 | [
[
-1.783660650253296,
0.9232878684997559,
0.06457097083330154
],
[
-0.08398444950580597,
0.04293616861104965,
-0.07026278972625732
],
[
7.765684127807617,
7.863376617431641,
0.2553243935108185
],
[
0.005163929890841246,
0.008747990243136883,
-0.00912677031... | [
[
15.9868745803833,
12.763702392578125,
0.34052398800849915
],
[
12.763702392578125,
28.111848831176758,
0.1010729968547821
],
[
0.34052398800849915,
0.1010729968547821,
4.44645881652832
]
] | true | null | null | null | null | null | 11.05458 | 1.609045 | null | CO_9764036840585817474599585 | 9764036840585817474599585555311039317720065705883201494829781980861557644508651726297218505885947283744383321965854026673150588882571958698891504986997144 | 1240929751592200414882844401444354068054546474093225114798498513492503833695940661492008483073888092800775080871976877691512250468734744273225019754872199 | [
[
6.418799877166748,
0,
0
],
[
-3.209399938583374,
5.558844089508057,
0
],
[
0,
0,
10.260000228881836
]
] | [
[
6.399031162261963,
0.020454000681638718,
10.253589630126953
],
[
0.013435999862849712,
1.8454689979553223,
2.5655179023742676
],
[
3.3051090240478516,
0.13128699362277985,
0.011133999563753605
],
[
3.206568956375122,
1.8632420301437378,
2.571867942810058... | [
true,
true,
true
] | Mg17 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 17 | 1 | 0 | [
0,
0,
0
] | [
"Mg_iter_all_Mg_iter0_237_2_mp-153_interstitials_HCP2_interOh_17"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7012/MD_7371954212429632770517012.json | null | {"materials-project-id": "mp-153", "temperature": 237, "hash": "7371954212429632770517012643553610510801711472230782636197481531550355223876641312335481565473602880826771612745715691411939803584441085368976409304052552", "id": "MD_7371954212429632770517012"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4932322916068167485009679 | 4932322916068167485009679676194070406703154325218596907286153774239966573217337338531397877590105265375881807418397849066446255247192500866347459462465131 | 2025-04-16T21:57:13 | DS_mevqyitwxukc_0 | 1 | VASP | DFT-PBE | -41.382847 | [
[
-0.0017730799736455083,
-0.016921859234571457,
-0.12975138425827026
],
[
-0.16829873621463776,
0.05398279055953026,
0.0074669900350272655
],
[
0.054269131273031235,
-0.1195550262928009,
-0.13505980372428894
],
[
-0.005460809916257858,
-0.0784338116645813,
... | [
[
-6.78724479675293,
-0.04730299860239029,
-0.0712990015745163
],
[
-0.04730299860239029,
-6.766030788421631,
0.28596600890159607
],
[
-0.0712990015745163,
0.28596600890159607,
-4.989678859710693
]
] | true | null | null | null | null | null | 0.209851 | 0.137057 | null | CO_5438980967255488780701850 | 5438980967255488780701850027123323431842279137020651781234575407755299693025354598185128184784405941428246238594565805404180853423955426581487929421851336 | 6531775804618531183104873067873919611115052581861748062809928406703682403868969900265133589034895514805262152133094875994746889631428903194462811003312395 | [
[
9.011199951171875,
0,
0
],
[
0,
9.011199951171875,
0
],
[
0,
0,
11.714559555053711
]
] | [
[
2.2574710845947266,
0.027442999184131622,
11.691113471984863
],
[
2.294271945953369,
8.989543914794922,
4.50732421875
],
[
2.2160019874572754,
4.553810119628906,
0.020654000341892242
],
[
2.249669075012207,
4.5324602127075195,
4.524353981018066
],
[
... | [
true,
true,
true
] | Mg32 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Mg_iter_all_Mg_iter0_237_0_mp-1056702_elastic_B222_dist03_4_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4429/MD_3439659285659338594744429.json | null | {"materials-project-id": "mp-1056702", "temperature": 237, "hash": "3439659285659338594744429554995128402634124993844567363121524767592147956870772456577025403142995038416572931380179484889726124110952249575049066684984209", "id": "MD_3439659285659338594744429"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4940771671647525335431193 | 4940771671647525335431193185185981945243753560884992232243507518654070344575752777608920716197865064170087239069568282878986863215600636842231139145259473 | 2025-04-16T21:43:25 | DS_mevqyitwxukc_0 | 1 | VASP | DFT-PBE | -21.479336 | [
[
-0.17774264514446259,
1.3216732740402222,
1.7705981731414795
],
[
-0.19405584037303925,
0.21226443350315094,
0.010792509652674198
],
[
0.20263619720935822,
-0.4510904848575592,
-0.19318202137947083
],
[
0.08847037702798843,
-0.14387448132038116,
-0.08662... | [
[
8.24512767791748,
0.4830400049686432,
2.1820249557495117
],
[
0.4830400049686432,
9.9251127243042,
4.327532768249512
],
[
2.1820249557495117,
4.327532768249512,
17.9443416595459
]
] | true | null | null | null | null | null | 2.216626 | 0.72212 | null | CO_1143292416249740621740681 | 1143292416249740621740681271667994900433156502188953044466948769263855032634963732973590547279459387790216844490163978157900492221515094038864528139104779 | 6537599481872782430541377811566622018217314173489403829477621541760798547210307760195126485995313944177095927495359172302850294772278484542037897452738917 | [
[
6.418799877166748,
0,
0
],
[
-3.209399938583374,
5.558844089508057,
0
],
[
0,
0,
10.260000228881836
]
] | [
[
-0.03015900030732155,
2.0815908908843994,
2.6721079349517822
],
[
0.0951789990067482,
5.506449222564697,
0.00913000013679266
],
[
3.101771116256714,
1.973605990409851,
2.6277310848236084
],
[
-1.6227459907531738,
2.85025691986084,
0.0527070015668869
],... | [
true,
true,
true
] | Mg17 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 17 | 1 | 0 | [
0,
0,
0
] | [
"Mg_iter_all_Mg_iter0_950_2_mp-153_interstitials_HCP2_dbP2_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5514/MD_1209119519999419905375514.json | null | {"materials-project-id": "mp-153", "temperature": 950, "hash": "1209119519999419905375514333903597056865630182007678343752364770915617772949379613131665808009979909554751977662456396873193387402425468814304223645328271", "id": "MD_1209119519999419905375514"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4947106234156793056943667 | 4947106234156793056943667433297797980664163024559548238245557657550876532448854190955274681214291813360389405828173247525560106319120915570960966533838565 | 2025-04-16T15:09:29 | DS_mevqyitwxukc_0 | 1 | VASP | DFT-PBE | 24.41073 | [
[
-0.0027422800194472075,
0.013514540158212185,
4.64886474609375
],
[
-0.03784907981753349,
-0.0497346892952919,
1.7748650312423706
],
[
-0.003371109953150153,
-0.004858420230448246,
4.508976936340332
],
[
0.13395647704601288,
-0.6096407771110535,
1.893278... | [
[
79.62438201904297,
-0.14155800640583038,
-0.1226779967546463
],
[
-0.14155800640583038,
81.71688842773438,
-0.31478700041770935
],
[
-0.1226779967546463,
-0.31478700041770935,
99.24777221679688
]
] | true | null | null | null | null | null | 4.807995 | 3.293954 | null | CO_1143299199266988805745208 | 11432991992669888057452088843352744940148329240314190754733935223082826020328895406428111469334556454102529735726131512429034159700260984190819756017300919 | 759921865929539863324569589897653171186428409381064092382154105668055505077532372136082656060898611590200148089763423319349529105700193449305452127258212 | [
[
3.1860439777374268,
-5.518392086029053,
0
],
[
3.1860439777374268,
5.518392086029053,
0
],
[
0,
0,
7.290387153625488
]
] | [
[
1.593140959739685,
-0.9064339995384216,
3.953195095062256
],
[
1.6115549802780151,
-0.9310280084609985,
1.8367300033569336
],
[
3.1656839847564697,
1.863144040107727,
3.974091053009033
],
[
3.183008909225464,
1.8495060205459595,
1.8457720279693604
],
... | [
true,
true,
true
] | Mg16 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Mg_iter_all_Mg_iter0_237_2_mp-153_elastic_B222_dist03_5_3"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7012/MD_7371954212429632770517012.json | null | {"materials-project-id": "mp-153", "temperature": 237, "hash": "7371954212429632770517012643553610510801711472230782636197481531550355223876641312335481565473602880826771612745715691411939803584441085368976409304052552", "id": "MD_7371954212429632770517012"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_4945326637046939990310976 | 4945326637046939990310976003812800175511042098975273364698888429900515154502047475459128479105800110651270366294597692690056920096403749672242224194360620 | 2025-04-16T20:21:55 | DS_mevqyitwxukc_0 | 1 | VASP | DFT-PBE | -32.675957 | [
[
0.03610431030392647,
-0.08882596343755722,
0.020428279414772987
],
[
-0.19270126521587372,
0.14286334812641144,
0.05330384150147438
],
[
0.3547443151473999,
-0.3634280264377594,
-0.04895814135670662
],
[
-0.011535719968378544,
-0.24032270908355713,
-0.04... | [
[
-3.3584580421447754,
-0.5877619981765747,
0.2220730036497116
],
[
-0.5877619981765747,
-2.2371089458465576,
-0.22672800719738007
],
[
0.2220730036497116,
-0.22672800719738007,
6.737480163574219
]
] | true | null | null | null | null | null | 0.929265 | 0.452066 | null | CO_1870679422711154109028996 | 1870679422711154109028996503892114804308086396891955330967039597516638282217078250421064141518706254850327982058439587656132700177945677131359251871173732 | 13354367050576255769431152024604546223502352349031908831388266326589665849147682702029675040208453418310316943568240017148908175600623605926654145468058910 | [
[
-6.422493934631348,
0,
0
],
[
3.2112460136413574,
5.562042236328125,
0
],
[
3.2112441062927246,
-1.8540120124816895,
-19.869834899902344
]
] | [
[
0.03995899856090546,
0.13889600336551666,
-0.08744700253009796
],
[
-1.4295099973678589,
4.596439838409424,
-7.647201061248779
],
[
4.713232040405273,
1.1162099838256836,
-19.79073715209961
],
[
-3.2091119289398193,
1.974194049835205,
-7.595004081726074
... | [
true,
true,
true
] | Mg24 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 24 | 1 | 0 | [
0,
0,
0
] | [
"Mg_iter_all_Mg_iter0_237_1_mp-1094122_elastic_B222_dist03_4_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/6514/MD_3115753724405516284736514.json | null | {"materials-project-id": "mp-1094122", "temperature": 237, "hash": "3115753724405516284736514197342959826579696083537054207448683437924485308739453294934337088268991986650858936088123048900699940729089254848374395474648841", "id": "MD_3115753724405516284736514"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1008499663324227040669767 | 10084996633242270406697676495813201671740539480714757981694772050580079518859615478696550441743784359577152956702819248466299231002378151549260650553430313 | 2025-04-16T18:52:40 | DS_mevqyitwxukc_0 | 1 | VASP | DFT-PBE | -35.098152 | [
[
-0.01868255063891411,
-0.3109598159790039,
-0.29154378175735474
],
[
-0.010378330014646053,
0.09106679260730743,
0.15699619054794312
],
[
0.0471789613366127,
-0.5309118032455444,
-0.369796484708786
],
[
0.005897560156881809,
-0.09543070197105408,
0.08742... | [
[
-0.49702900648117065,
-0.8335970044136047,
1.429819941520691
],
[
-0.8335970044136047,
1.2136019468307495,
1.4006520509719849
],
[
1.429819941520691,
1.4006520509719849,
8.025371551513672
]
] | true | null | null | null | null | null | 0.870462 | 0.326571 | null | CO_6206447051864283146857923 | 6206447051864283146857923978347265214852995233498839415179933724377518526745871005718547121717795751922348425730342170872173257971921054380031969068733897 | 9060817556094647840631334446329057154271118398685488819721392290041680536721087744539705920702191314244412025642186102738340160890052018945086778982039590 | [
[
-6.422493934631348,
0,
0
],
[
3.2112460136413574,
5.562042236328125,
0
],
[
7.7965898513793945,
-1.8540120124816895,
-15.2844877243042
]
] | [
[
0.004468000028282404,
0.03661299869418144,
-0.1173119992017746
],
[
4.884509086608887,
4.620030879974365,
-7.697636127471924
],
[
1.5481200218200684,
2.845777988433838,
-0.052390001714229584
],
[
3.2104299068450928,
1.9099270105361938,
-7.673418998718262... | [
true,
true,
true
] | Mg24 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 24 | 1 | 0 | [
0,
0,
0
] | [
"Mg_iter_all_Mg_iter0_237_1_mp-1094122_elastic_B222_dist03_11_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/6514/MD_3115753724405516284736514.json | null | {"materials-project-id": "mp-1094122", "temperature": 237, "hash": "3115753724405516284736514197342959826579696083537054207448683437924485308739453294934337088268991986650858936088123048900699940729089254848374395474648841", "id": "MD_3115753724405516284736514"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1008632853046373870367099 | 10086328530463738703670998515857295345010004248496825990298081213012916813416611811002791050910517675309273842141575316043611918408106551669946886318198997 | 2025-04-16T21:51:46 | DS_mevqyitwxukc_0 | 1 | VASP | DFT-PBE | -14.755565 | [
[
-0.3943728506565094,
0.011683089658617973,
-0.08774837106466293
],
[
-0.31390243768692017,
0.31345078349113464,
0.6133182048797607
],
[
-0.8649370074272156,
-0.1212678998708725,
0.04606959968805313
],
[
0.04970064014196396,
-0.562735915184021,
-0.2115192... | [
[
48.06589126586914,
7.722297191619873,
1.0328010320663452
],
[
7.722297191619873,
51.13153076171875,
0.6589319705963135
],
[
1.0328010320663452,
0.6589319705963135,
37.30891418457031
]
] | true | null | null | null | null | null | 1.045103 | 0.662668 | null | CO_3475392134638333938631338 | 3475392134638333938631338072043849319712467983511195019800790308467875248298765314022757728239569678502953025120016506849025692620922071317061670429737310 | 3717596096675517529481376058073427045772355800666143730447757093799175911642995059532552261595261368776886839780291879272890170565055726435396226110170508 | [
[
5.007262229919434,
0,
0
],
[
-0.952800989151001,
4.915774822235107,
0
],
[
0,
0,
10.414837837219238
]
] | [
[
2.771512985229492,
1.5770560503005981,
4.886381149291992
],
[
2.9194140434265137,
1.4628759622573853,
10.024750709533691
],
[
2.488379955291748,
4.096752166748047,
3.602062940597534
],
[
2.3713560104370117,
3.9908549785614014,
8.833024024963379
],
[
... | [
true,
true,
true
] | Mg16 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Mg_iter_all_Mg_iter1_2_mp-153_elastic_B222_dist03_3_237_19"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7012/MD_7371954212429632770517012.json | null | {"materials-project-id": "mp-153", "temperature": 237, "hash": "7371954212429632770517012643553610510801711472230782636197481531550355223876641312335481565473602880826771612745715691411939803584441085368976409304052552", "id": "MD_7371954212429632770517012"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
PO_1006844866582386251108725 | 10068448665823862511087253251141093787115574614860618625628478349704614924953455319613093161960969418224101688372255938297676719067776454906649350153310069 | 2025-04-16T19:02:23 | DS_mevqyitwxukc_0 | 1 | VASP | DFT-PBE | -29.220272 | [
[
0.034962959587574005,
-0.29425379633903503,
0.08541721850633621
],
[
-0.015101060271263123,
-0.2186075747013092,
0.16373099386692047
],
[
0.5145323872566223,
-0.7496044635772705,
0.16054154932498932
],
[
0.30494144558906555,
-0.4420584440231323,
0.167705... | [
[
-16.36347007751465,
-0.6007909774780273,
0.22704100608825684
],
[
-0.6007909774780273,
-8.034850120544434,
0.5741429924964905
],
[
0.22704100608825684,
0.5741429924964905,
-3.293442964553833
]
] | true | null | null | null | null | null | 1.250476 | 0.636025 | null | CO_3892780970936427466136639 | 3892780970936427466136639881502041822130187879569427322081612038273179994637503393193525049377906338102795368734614797970741496445927456135967581506922091 | 2037328374380745018466901702323217102397726759476089801570809317406994100058281902697251486964349299637563624100328464489883179343964905592128543176414203 | [
[
-8.349242210388184,
0,
0
],
[
4.174620151519775,
5.562042236328125,
0
],
[
4.174616813659668,
-1.8540120124816895,
-15.2844877243042
]
] | [
[
0.0497249998152256,
0.14519399404525757,
-0.16909800469875336
],
[
6.048472881317139,
4.483211994171143,
-7.7005791664123535
],
[
5.660332202911377,
1.1108499765396118,
-15.159228324890137
],
[
3.28245210647583,
1.9483040571212769,
-7.57191276550293
],... | [
true,
true,
true
] | Mg24 | Mg | A | [
"Mg"
] | [
1
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 24 | 1 | 0 | [
0,
0,
0
] | [
"Mg_iter_all_Mg_iter0_950_1_mp-1094122_elastic_B222_dist03_0_1"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/1241/MD_1133590065711275190571241.json | null | {"materials-project-id": "mp-1094122", "temperature": 950, "hash": "11335900657112751905712415134074946468166480362310100541726528762783919458104196862039185175387692349953026113011038800075552039625923046858663124930728242", "id": "MD_1133590065711275190571241"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"} |
End of preview. Expand
in Data Studio
Cite this dataset
Andolina, C. M., and Saidi, W. A. 23-Single-Element-DNPs RSCDD 2023-Mg. ColabFit, 2023. https://doi.org/10.60732/f4d2f0b8
Cite this dataset
Andolina, C. M., and Saidi, W. A. 23-Single-Element-DNPs RSCDD 2023-Mg. ColabFit, 2023. https://doi.org/10.60732/f4d2f0b8This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_mevqyitwxukc_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
23-Single-Element-DNPs RSCDD 2023-Mg
Description
Configurations of Mg from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
Dataset authors
Christopher M. Andolina, Wissam A. Saidi
Publication
https://doi.org/10.1039/D3DD00046J
Original data link
https://github.com/saidigroup/23-Single-Element-DNPs
License
GPL-3.0-only
Number of unique molecular configurations
2938
Number of atoms
57353
Elements included
Mg
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 18
Size of downloaded dataset files:
2.92 MB
Size of the auto-converted Parquet files:
2.92 MB
Number of rows:
5,927