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_1097754601535304079325336
|
1097754601535304079325336112273487356307264303448316275315637474614736146181432719154107148393784060802911123054056581238485968059833734416897725260400640
| 2025-04-16T21:56:50
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -171.71608
|
[
[
-1.1235228776931763,
-0.808146595954895,
1.9127202033996582
],
[
-2.8417251110076904,
2.5733108520507812,
1.0473365783691406
],
[
2.3755664825439453,
-0.27835017442703247,
0.8018226027488708
],
[
0.9077581763267517,
-0.6468284130096436,
-0.9960333108901978
],
[
-0.9333828687667847,
-0.6746518015861511,
0.4213598966598511
],
[
-2.631460428237915,
-2.3534553050994873,
-0.2771853506565094
],
[
-0.516438364982605,
0.09154286235570908,
-0.7552682161331177
],
[
0.9593692421913147,
-0.9939661026000977,
-0.38685670495033264
],
[
0.9655194878578186,
0.42284655570983887,
-0.30069997906684875
],
[
1.0136269330978394,
1.6534689664840698,
-1.1475378274917603
],
[
0.699871301651001,
1.357425332069397,
-0.49261265993118286
],
[
-0.6303329467773438,
-1.1203110218048096,
-0.984643280506134
],
[
-4.231943130493164,
0.26628822088241577,
1.5217442512512207
],
[
0.3642428517341614,
0.9290887713432312,
0.2660515606403351
],
[
-1.6703760623931885,
0.4931041896343231,
-0.31086382269859314
],
[
3.298604726791382,
-0.7729990482330322,
-3.5165274143218994
],
[
3.9945449829101562,
-0.13836126029491425,
3.197254180908203
]
] |
[
[
48.7080192565918,
2.062263011932373,
1.7842700481414795
],
[
2.062263011932373,
34.95537185668945,
5.500802040100098
],
[
1.7842700481414795,
5.500802040100098,
38.78315734863281
]
] | true
| null | null | null | null | null | 5.118395
| 2.432723
| null |
CO_1097120654579148797228789
|
10971206545791487972287898431895123805318739704853957937353283861410883595142829665560417231647520459501783000447730396876707518236396191222111252957573837
|
8515426638320548520313190577530893775464207111273434661693954273806420414659902214322412805964755533318022119955292650966889997107645351312140050972647452
|
[
[
6.399748802185059,
0,
0
],
[
0,
6.399748802185059,
0
],
[
0,
0,
6.399748802185059
]
] |
[
[
1.744752049446106,
2.0129029750823975,
1.4870519638061523
],
[
3.6961638927459717,
0.1924089938402176,
0.3012860119342804
],
[
6.040558815002441,
0.5022749900817871,
0.13586099445819855
],
[
6.3752899169921875,
3.769289016723633,
0.38224199414253235
],
[
0.058299001306295395,
6.252068996429443,
2.6605169773101807
],
[
3.460745096206665,
3.6899609565734863,
0.19555599987506866
],
[
5.004056930541992,
2.112287998199463,
1.985327959060669
],
[
0.03167499974370003,
1.582537055015564,
4.157342910766602
],
[
1.8135110139846802,
1.9148540496826172,
5.529172897338867
],
[
3.0450329780578613,
0.2040870040655136,
3.3759360313415527
],
[
4.273397922515869,
1.9006860256195068,
4.923443794250488
],
[
1.7696399688720703,
5.249002933502197,
1.5874680280685425
],
[
2.010349988937378,
5.222962856292725,
4.907275199890137
],
[
2.9062740802764893,
3.2278430461883545,
3.2304110527038574
],
[
0.38018500804901123,
3.8372559547424316,
3.5645530223846436
],
[
4.671166896820068,
5.0972747802734375,
5.0999040603637695
],
[
4.424755096435547,
4.938155174255371,
1.7827659845352173
]
] |
[
true,
true,
true
] |
Mo17
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 17
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter2_0_mp-129_interstitials_BCC2_db111_2000_6"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/7779/MD_2752402640170085491037779.json
| null |
{"materials-project-id": "mp-129", "temperature": 2000, "hash": "2752402640170085491037779625583173432485640205549257074432955249789210333243706007248538934342899300701005104319381149233012168703666164255726158527965535", "id": "MD_2752402640170085491037779"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1097969590735120406468856
|
10979695907351204064688562042054042851641616369417494239067872726811843115689327350028276326404531292393603865427387809448958387115478078858384941124155341
| 2025-04-16T21:27:22
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -317.466125
|
[
[
-0.47470688819885254,
1.2276438474655151,
0.06362441927194595
],
[
0.9944337010383606,
-0.6844238042831421,
0.8190932273864746
],
[
-0.6533942818641663,
-0.18137522041797638,
-0.060049980878829956
],
[
-0.9889117479324341,
-1.1871509552001953,
2.2571029663085938
],
[
-0.6570268273353577,
-0.008264110423624516,
-1.3731212615966797
],
[
-1.3973675966262817,
0.42764613032341003,
-2.1221632957458496
],
[
1.7005566358566284,
-1.8558881282806396,
-0.5221621990203857
],
[
-2.404036283493042,
0.6854499578475952,
1.4277775287628174
],
[
-0.01516743004322052,
-0.8569148778915405,
1.9589755535125732
],
[
1.361675500869751,
-1.5000557899475098,
-0.5965558886528015
],
[
0.9447361826896667,
-0.32852086424827576,
-0.6252517700195312
],
[
1.170821189880371,
1.3732190132141113,
0.5006818175315857
],
[
-0.19274401664733887,
2.416414737701416,
2.012341260910034
],
[
0.13424353301525116,
-0.7114828824996948,
0.3748284578323364
],
[
-0.8622189164161682,
0.11542543023824692,
-0.9799033403396606
],
[
0.7796856760978699,
2.6031675338745117,
0.5127596259117126
],
[
-0.7413959503173828,
0.16771267354488373,
-1.4577518701553345
],
[
-1.4020589590072632,
-1.6748125553131104,
0.17002901434898376
],
[
0.24114742875099182,
1.2930887937545776,
0.7093197703361511
],
[
0.15773709118366241,
-0.5046836137771606,
-0.8871708512306213
],
[
0.9618938565254211,
-0.43396544456481934,
-1.0557211637496948
],
[
-0.061851419508457184,
0.960141122341156,
-1.3490108251571655
],
[
-0.2282422035932541,
1.3412188291549683,
0.13187594711780548
],
[
1.058905839920044,
1.6369553804397583,
0.45129311084747314
],
[
0.07878877222537994,
-0.8834653496742249,
-0.9527228474617004
],
[
1.4681328535079956,
-0.3047352731227875,
1.0205914974212646
],
[
-0.4883667528629303,
0.2504652738571167,
0.2808150053024292
],
[
-1.6089974641799927,
-0.27382001280784607,
1.326633095741272
],
[
-0.22215162217617035,
-0.3752679228782654,
-1.1614153385162354
],
[
0.42095839977264404,
-1.4743720293045044,
-0.6652849912643433
],
[
0.9248088598251343,
-1.2592058181762695,
-0.20973509550094604
]
] |
[
[
20.7554988861084,
-3.447909116744995,
-4.950974941253662
],
[
-3.4479079246520996,
31.33582878112793,
-1.5183299779891968
],
[
-4.950974941253662,
-1.5183299779891968,
31.826316833496094
]
] | true
| null | null | null | null | null | 3.150512
| 1.751244
| null |
CO_1311504890600639083371250
|
1311504890600639083371250197967657210835220729111487186195926751801464608533583636148009651623998076721084103192130283905177921745129157870378242322778948
|
219631014179594109478702507248059162497769808017271188633731671816194272649138553845186337135261308395511572888302508209327789941789471575426861135228841
|
[
[
2.8175859451293945,
-4.880202770233154,
0
],
[
2.8175859451293945,
4.880202770233154,
0
],
[
0,
0,
18.331401824951172
]
] |
[
[
2.797739028930664,
-4.624695777893066,
9.200505256652832
],
[
1.9713890552520752,
2.4195048809051514,
18.222579956054688
],
[
4.225793838500977,
-1.7292850017547607,
9.338752746582031
],
[
2.139831066131592,
-1.253985047340393,
18.043537139892578
],
[
1.7723510265350342,
-1.9760329723358154,
9.622686386108398
],
[
4.3605241775512695,
0.3694399893283844,
0.2783699929714203
],
[
2.291156053543091,
0.8799430131912231,
9.422606468200684
],
[
2.5672779083251953,
3.552963972091675,
4.374159812927246
],
[
0.24761100113391876,
-0.2890160083770752,
13.56177043914795
],
[
0.9343410134315491,
1.3238439559936523,
4.494651794433594
],
[
1.437119960784912,
2.2664999961853027,
14.084085464477539
],
[
1.7788859605789185,
-2.4428560733795166,
4.601570129394531
],
[
4.360000133514404,
1.884889006614685,
13.449723243713379
],
[
3.1600589752197266,
0.24909700453281403,
4.6198248863220215
],
[
3.0753109455108643,
-0.18467000126838684,
14.207780838012695
],
[
1.212414026260376,
-0.9678329825401306,
6.815324783325195
],
[
3.8617680072784424,
3.0205960273742676,
15.987079620361328
],
[
3.3400800228118896,
1.8033250570297241,
7.075469970703125
],
[
2.186022996902466,
0.5783060193061829,
16.27901840209961
],
[
3.114077091217041,
-3.1954219341278076,
7.136044025421143
],
[
2.388010025024414,
-3.813981056213379,
16.343101501464844
],
[
4.059093952178955,
-0.9067280292510986,
6.929214954376221
],
[
4.068305969238281,
-1.5090140104293823,
16.230775833129883
],
[
0.8505910038948059,
1.273805022239685,
1.6285840272903442
],
[
1.2118899822235107,
1.345201015472412,
11.812854766845703
],
[
3.0176539421081543,
3.9734649658203125,
1.8866759538650513
],
[
2.8527960777282715,
3.4478869438171387,
11.457714080810547
],
[
3.2547950744628906,
-0.9803069829940796,
2.1410019397735596
],
[
2.749727964401245,
-1.1728099584579468,
11.981874465942383
],
[
3.7981150150299072,
1.8178069591522217,
2.313498020172119
],
[
4.037751197814941,
0.9889159798622131,
11.363984107971191
]
] |
[
true,
true,
true
] |
Mo31
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 31
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T3000_4_mp-1066523_vacancies_Vac_0_11"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3732/MD_3822345200460885929033732.json
| null |
{"materials-project-id": "mp-1066523", "hash": "3822345200460885929033732018831922989850783407511352836251855659212757348074927520673720814350514086619187073101426284816541128616508798286383136872140662", "id": "MD_3822345200460885929033732"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1097033616512626624551623
|
10970336165126266245516231411923733203615658898123928072465772282305222074083024635183085348274831811646878027906286284985900131559736841173237280019605301
| 2025-04-16T21:21:56
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -76.527763
|
[
[
1.5385164022445679,
-3.2032179832458496,
0.057366590946912766
],
[
0.6846553087234497,
-2.5152180194854736,
-0.21824650466442108
],
[
2.370332717895508,
-2.0359487533569336,
0.17907923460006714
],
[
2.619863510131836,
-1.8692437410354614,
0.2544173300266266
],
[
-2.723351001739502,
1.994327425956726,
-0.18022218346595764
],
[
-1.9828782081604004,
0.9218065142631531,
-0.13207755982875824
],
[
-1.4751278162002563,
3.4744622707366943,
0.09959488362073898
],
[
-1.031874179840088,
3.233074188232422,
-0.059909310191869736
]
] |
[
[
15.337076187133789,
-15.83882999420166,
0.20603300631046295
],
[
-15.83882999420166,
17.40229034423828,
-0.09863100200891495
],
[
0.20603300631046295,
-0.09863100200891495,
19.756715774536133
]
] | true
| null | null | null | null | null | 3.775951
| 3.158654
| null |
CO_7816141698336285973212180
|
7816141698336285973212180160644317578364057179212408335165883445357178162581757738326310633533241027840254311731318641108109050895216137304133797480417725
|
8946340138098790963744270969466295697938133172568503211295982492354086121904403736626667158119109379460084374619837363606949031521115507157680171508779241
|
[
[
2.773858070373535,
-3.972306966781616,
0
],
[
2.773858070373535,
5.636620998382568,
0
],
[
0,
0,
4.9647979736328125
]
] |
[
[
0.013561000116169453,
-0.008085000328719616,
1.215736985206604
],
[
0.05458199977874756,
-0.06269799917936325,
3.721712112426758
],
[
1.3597990274429321,
2.4288480281829834,
1.266163945198059
],
[
1.3991609811782837,
2.404783010482788,
3.7421059608459473
],
[
4.15355110168457,
3.2159950733184814,
1.2265729904174805
],
[
4.176492214202881,
3.275109052658081,
3.701725959777832
],
[
2.7751450538635254,
0.03432299941778183,
1.2436870336532593
],
[
2.7108569145202637,
-0.015031999908387661,
3.7414870262145996
]
] |
[
true,
true,
true
] |
Mo8
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter1_6_mp-1056004_elastic_B222_dist03_6_4"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1426/MD_1546279540348808226191426.json
| null |
{"materials-project-id": "mp-1056004", "hash": "1546279540348808226191426280339017982600682782567448803308393499565995436710989199120281085154028338732977293131397308549833343550702523976283983782478882", "id": "MD_1546279540348808226191426"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1096692216543373512233889
|
10966922165433735122338894370073957472544247918589065050880667412839447620256893132563106245732666338237829183891125471608515903742086479587327012652411487
| 2025-04-16T16:42:47
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -175.535477
|
[
[
-1.1323392391204834,
-1.2584147453308105,
-0.20885056257247925
],
[
0.18020111322402954,
-0.07172717154026031,
-0.730398952960968
],
[
-0.028059709817171097,
-1.7225735187530518,
-0.6394754648208618
],
[
2.714961051940918,
-1.3253045082092285,
-0.9056090712547302
],
[
-0.2900535762310028,
0.8039695620536804,
2.3185276985168457
],
[
-0.19298134744167328,
0.6621269583702087,
-0.7793305516242981
],
[
-1.8396546840667725,
-0.6249933242797852,
1.6798113584518433
],
[
0.6979042291641235,
-0.4881734549999237,
1.0660074949264526
],
[
1.1670362949371338,
-0.5800028443336487,
1.3309727907180786
],
[
0.7816504240036011,
1.8573088645935059,
0.20623868703842163
],
[
0.540268063545227,
0.18726910650730133,
-0.8024730086326599
],
[
-0.24853485822677612,
-0.28095605969429016,
0.08037339150905609
],
[
0.30500689148902893,
2.6623072624206543,
-2.301889181137085
],
[
-1.5930920839309692,
0.8050569891929626,
1.9652471542358398
],
[
-1.553238034248352,
0.02741480991244316,
-0.3198069930076599
],
[
-0.17469574511051178,
-1.1076323986053467,
-1.2324548959732056
],
[
0.6657970547676086,
0.4543057382106781,
-0.7268927097320557
]
] |
[
[
26.31663703918457,
-3.0842480659484863,
-6.232385158538818
],
[
-3.0842480659484863,
31.55144691467285,
4.243692874908447
],
[
-6.232385158538818,
4.243692874908447,
28.50023078918457
]
] | true
| null | null | null | null | null | 3.532648
| 1.804715
| null |
CO_7136752769419259229891236
|
7136752769419259229891236160196728946416235469108649028239979806231953518981265012851895051222517393842426177045030778167824377832505578602929649998416054
|
6180616097847659247484560469674039934863194373356466652277903021488375868390840162784153853879578332033978550589777639622727780975587531258073925299152454
|
[
[
6.401788234710693,
0,
0
],
[
0,
6.401788234710693,
0
],
[
0,
0,
6.401788234710693
]
] |
[
[
5.5246357917785645,
2.0444419384002686,
4.7328410148620605
],
[
0.4923120141029358,
3.5661470890045166,
3.308037042617798
],
[
3.650516986846924,
0.5675140023231506,
0.10524199903011322
],
[
5.749088764190674,
1.6178220510482788,
1.131085991859436
],
[
0.6440200209617615,
0.09478399902582169,
6.059898853302002
],
[
2.2068610191345215,
5.098628044128418,
1.700477957725525
],
[
3.909843921661377,
3.573746919631958,
6.100500106811523
],
[
4.481482028961182,
3.112809896469116,
1.9639350175857544
],
[
0.4407149851322174,
0.3654550015926361,
3.068777084350586
],
[
1.9662810564041138,
1.6871429681777954,
4.840816020965576
],
[
3.7016079425811768,
0.4154700040817261,
3.347775936126709
],
[
3.2829198837280273,
3.547930955886841,
3.680659055709839
],
[
5.408535957336426,
4.947028160095215,
4.951305866241455
],
[
2.205202102661133,
5.221024990081787,
4.68627405166626
],
[
2.1800789833068848,
1.8829469680786133,
1.6218119859695435
],
[
0.6544899940490723,
3.7668569087982178,
0.3025049865245819
],
[
5.240911960601807,
5.423365116119385,
1.7329720258712769
]
] |
[
true,
true,
true
] |
Mo17
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 17
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter2_0_mp-129_interstitials_BCC2_interOh_2000_7"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/7779/MD_2752402640170085491037779.json
| null |
{"materials-project-id": "mp-129", "temperature": 2000, "hash": "2752402640170085491037779625583173432485640205549257074432955249789210333243706007248538934342899300701005104319381149233012168703666164255726158527965535", "id": "MD_2752402640170085491037779"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1096666801084970743507301
|
10966668010849707435073018729885822760733892032104877829821534406634281681898426848944239785251723717872424001447793052990343891312076487235373489589340720
| 2025-04-16T17:21:01
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -321.923248
|
[
[
-0.46630221605300903,
-1.8883832693099976,
0.7766738533973694
],
[
-0.7780959010124207,
0.48934805393218994,
0.3317630887031555
],
[
0.2820948660373688,
-0.433552086353302,
-0.11065983772277832
],
[
-0.6539089679718018,
-0.05874580889940262,
0.2180180549621582
],
[
-0.17963659763336182,
0.7667983770370483,
-0.7024402618408203
],
[
-0.9726113080978394,
-0.5279976725578308,
-0.07931596785783768
],
[
-0.2663719058036804,
-0.42917752265930176,
0.36671048402786255
],
[
-0.6307947039604187,
1.0518198013305664,
-0.8806158900260925
],
[
-0.17499791085720062,
-0.88295978307724,
0.42580053210258484
],
[
1.0865809917449951,
0.7443839311599731,
-0.3912087678909302
],
[
-0.2903910279273987,
0.9230623841285706,
0.494750052690506
],
[
-0.16893340647220612,
-0.08246499300003052,
0.10811685770750046
],
[
-0.7089085578918457,
0.14944815635681152,
-0.034553900361061096
],
[
-1.1585482358932495,
0.26995745301246643,
-0.46823176741600037
],
[
-0.8075101375579834,
0.204680398106575,
0.2966592609882355
],
[
0.4174894094467163,
-0.5388051867485046,
-0.4482177495956421
],
[
0.03579637035727501,
0.21376879513263702,
0.6276649236679077
],
[
0.39988601207733154,
0.4728022515773773,
-0.4525095820426941
],
[
1.170569658279419,
0.193354994058609,
-0.29764851927757263
],
[
-0.4349174201488495,
0.509388267993927,
-0.8483126163482666
],
[
0.875150740146637,
0.030971450731158257,
0.3079044818878174
],
[
0.375998318195343,
-0.552283525466919,
-0.31262561678886414
],
[
0.4477907121181488,
0.6500496864318848,
1.0290285348892212
],
[
0.6437968015670776,
-0.8000441789627075,
-0.02574235014617443
],
[
1.1242884397506714,
0.18075384199619293,
0.5259789824485779
],
[
0.16432884335517883,
0.16732771694660187,
0.44091105461120605
],
[
-0.48391029238700867,
-0.36644408106803894,
-0.3055919110774994
],
[
0.28843241930007935,
-0.7414812445640564,
0.2049521952867508
],
[
0.022713039070367813,
-0.2570124566555023,
-0.7080382704734802
],
[
0.7251991629600525,
0.1690811961889267,
-0.4759099781513214
],
[
0.1156868264079094,
0.3723393976688385,
0.3866918385028839
]
] |
[
[
-10.321222305297852,
-0.12803900241851807,
0.6123999953269958
],
[
-0.12803900241851807,
-9.997118949890137,
-0.10330399870872498
],
[
0.6123999953269958,
-0.10330399870872498,
-6.961667060852051
]
] | true
| null | null | null | null | null | 2.094433
| 0.939838
| null |
CO_1153490232734885788479405
|
11534902327348857884794054115259969996066262987894416838625834157994382274870611889838693475558917829402730122729634892219308947682261741600019798135222492
|
10400703241506628977067078156558849146390511362390428213356516191079602903213664525482519585981036479441479492701547578742244343103641149744755308917046250
|
[
[
8.023971557617188,
0,
0
],
[
0,
8.023971557617188,
0
],
[
0,
0,
8.023971557617188
]
] |
[
[
0.07401999831199646,
0.13111700117588043,
4.01633882522583
],
[
0.19492599368095398,
3.979074001312256,
0.06394399702548981
],
[
7.974259853363037,
4.210358142852783,
4.08689022064209
],
[
4.0327229499816895,
0.13527800142765045,
0.10654400289058685
],
[
4.133796215057373,
0.013034000061452389,
4.0363450050354
],
[
4.170475959777832,
4.1732988357543945,
8.000870704650879
],
[
4.08136510848999,
4.081829071044922,
4.064077854156494
],
[
7.957903861999512,
1.958603024482727,
2.0815041065216064
],
[
7.933281898498535,
2.0163190364837646,
6.092867851257324
],
[
7.977950096130371,
5.8023858070373535,
2.0566840171813965
],
[
8.013075828552246,
6.034334182739258,
6.1324567794799805
],
[
4.203417778015137,
2.1052029132843018,
2.007577896118164
],
[
4.141849994659424,
2.007801055908203,
6.002254009246826
],
[
4.171296119689941,
6.031979084014893,
2.0653679370880127
],
[
4.213647842407227,
5.985365867614746,
6.051901817321777
],
[
2.006561040878296,
0.21671399474143982,
2.1822779178619385
],
[
2.058135986328125,
8.01618766784668,
5.811766147613525
],
[
2.0779619216918945,
3.9177770614624023,
2.149595022201538
],
[
1.917335033416748,
3.990504026412964,
6.06247615814209
],
[
6.211465835571289,
7.9192891120910645,
2.1595399379730225
],
[
5.973288059234619,
0.027293000370264053,
6.1387858390808105
],
[
6.0355939865112305,
4.099743843078613,
2.0690510272979736
],
[
6.097996234893799,
3.9384450912475586,
6.025394916534424
],
[
1.9797420501708984,
2.112112045288086,
7.94985294342041
],
[
1.884058952331543,
2.178740978240967,
4.011077880859375
],
[
2.1186599731445312,
6.184329986572266,
7.958061218261719
],
[
2.1561648845672607,
6.111906051635742,
4.136950969696045
],
[
6.116125106811523,
2.0884718894958496,
0.08687499910593033
],
[
6.113505840301514,
2.065246105194092,
4.102013111114502
],
[
6.078834056854248,
6.086761951446533,
0.0636420026421547
],
[
6.110865116119385,
6.078433036804199,
4.133752822875977
]
] |
[
true,
true,
true
] |
Mo31
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 31
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T750_3_mp-8637_vacancies_Vac_0_16"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/2513/MD_6966233607090115772682513.json
| null |
{"materials-project-id": "mp-8637", "hash": "6966233607090115772682513866328493864257802604788524296728866462601494288840305587996997246366084672544881309975060598897334822454883723648657276032455554", "id": "MD_6966233607090115772682513"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1097144228920749958417313
|
10971442289207499584173139847325718648773851586569883368846174883985123280721424201547652096307418216326458236541503796872021199744745375092700719140405729
| 2025-04-16T21:29:37
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -174.213013
|
[
[
0.2616581916809082,
-1.7510476112365723,
1.6260846853256226
],
[
-1.0555412769317627,
1.0777959823608398,
1.7472084760665894
],
[
0.2364538162946701,
-1.7040117979049683,
0.5314915180206299
],
[
-0.9955145716667175,
-0.2571013271808624,
-2.219003677368164
],
[
-1.4607611894607544,
-0.0011540099512785673,
-1.1691128015518188
],
[
-1.2116637229919434,
-0.960623025894165,
0.8038177490234375
],
[
2.074802875518799,
-1.1814996004104614,
-0.5796584486961365
],
[
3.50083327293396,
-1.726232647895813,
-2.070765733718872
],
[
-1.0881110429763794,
1.8962018489837646,
1.9410947561264038
],
[
1.9296342134475708,
0.6974016427993774,
0.354185551404953
],
[
0.3735695779323578,
-0.7833344340324402,
1.2763681411743164
],
[
0.07832477986812592,
4.155811786651611,
-1.2300506830215454
],
[
-0.5353525280952454,
1.404971718788147,
1.7729737758636475
],
[
0.7442184090614319,
0.6039140224456787,
-0.256999135017395
],
[
-0.02142167091369629,
0.5954013466835022,
-0.7489879727363586
],
[
-3.1705849170684814,
-3.456360101699829,
-2.2051949501037598
],
[
0.33936548233032227,
1.3898200988769531,
0.4265548288822174
]
] |
[
[
37.00563049316406,
1.0998320579528809,
-0.053624000400304794
],
[
1.0998320579528809,
26.895843505859375,
6.870588779449463
],
[
-0.053624000400304794,
6.870588779449463,
30.05132293701172
]
] | true
| null | null | null | null | null | 5.182849
| 2.428318
| null |
CO_4992709942643484104342108
|
4992709942643484104342108257208010157941832039302666386067313361536248298086805083604217890801836955547741585552669375893035117047391243728417381024224648
|
5448406837443190995131628988940953084295427312607843824941614143552102125815171565844092278431898473973811389631774642314960680629796968546396131077827244
|
[
[
6.401815891265869,
0,
0
],
[
0,
6.401815891265869,
0
],
[
0,
0,
6.401815891265869
]
] |
[
[
5.280824184417725,
4.731431007385254,
1.6851329803466797
],
[
2.27478289604187,
1.4576640129089355,
1.6939849853515625
],
[
2.0441689491271973,
1.5894310474395752,
4.804232120513916
],
[
5.37611722946167,
1.2798700332641602,
1.9191219806671143
],
[
0.6541820168495178,
3.049072027206421,
0.22691799700260162
],
[
2.3743770122528076,
4.617210865020752,
1.7223140001296997
],
[
3.642604112625122,
3.2231600284576416,
0.10308799892663956
],
[
3.3455588817596436,
0.22370299696922302,
0.28291499614715576
],
[
0.7048349976539612,
5.876657962799072,
3.1165130138397217
],
[
0.6211739778518677,
2.698038101196289,
2.918426990509033
],
[
3.7692480087280273,
6.194511890411377,
3.323415994644165
],
[
5.4203691482543945,
1.1887609958648682,
5.040110111236572
],
[
5.653907775878906,
3.710469961166382,
4.262793064117432
],
[
2.1073060035705566,
4.5211710929870605,
4.881690979003906
],
[
3.6005680561065674,
2.842694044113159,
3.3350439071655273
],
[
5.485690116882324,
5.595510005950928,
5.82815408706665
],
[
0.9796500205993652,
6.1401190757751465,
0.19430400431156158
]
] |
[
true,
true,
true
] |
Mo17
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 17
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter2_0_mp-129_interstitials_BCC2_interTd_2000_8"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/7779/MD_2752402640170085491037779.json
| null |
{"materials-project-id": "mp-129", "temperature": 2000, "hash": "2752402640170085491037779625583173432485640205549257074432955249789210333243706007248538934342899300701005104319381149233012168703666164255726158527965535", "id": "MD_2752402640170085491037779"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_5420305825470217714563693
|
5420305825470217714563693166466319990135299625245340534957967883867718381995134238720382878602758101269577118757891409529490777982276740751927169555119601
| 2025-04-17T18:06:06
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -79.304749
|
[
[
-0.6461398601531982,
0.5540369749069214,
-0.005639079958200455
],
[
-0.3232667148113251,
0.3726254403591156,
-0.3048047721385956
],
[
0.04511985182762146,
0.06618717312812805,
0.3097256124019623
],
[
-0.863831102848053,
-0.3394157588481903,
0.265909343957901
],
[
0.29188892245292664,
0.06590452790260315,
-0.23597194254398346
],
[
0.6247353553771973,
-0.324550598859787,
-0.23214390873908997
],
[
0.16911570727825165,
-0.5546428561210632,
0.1930302232503891
],
[
0.7024218440055847,
0.15999819338321686,
0.009876510128378868
]
] |
[
[
-2.4678759574890137,
-0.4731619954109192,
0.001601999974809587
],
[
-0.4731619954109192,
-1.1828140020370483,
-0.09387499839067459
],
[
0.001601999974809587,
-0.09387499839067459,
-4.707526206970215
]
] | true
| null | null | null | null | null | 0.965461
| 0.646302
| null |
CO_5368606099457668253349567
|
5368606099457668253349567800530495992034384252675418330028249931880811277958479766162556522548007678770283227972270012912771072610513311881374417510382562
|
13387612490071608021164739281783479894528849508474634288685719270364609587683775459960159652004716457206852970406228428667872065546708318466500883696183484
|
[
[
5.186369895935059,
1.5559109449386597,
0
],
[
0,
5.186369895935059,
0
],
[
0,
0,
5.186369895935059
]
] |
[
[
5.174941062927246,
1.5887080430984497,
5.1476030349731445
],
[
0.055181000381708145,
5.132877826690674,
2.5894410610198975
],
[
5.106967926025391,
4.215982913970947,
0.038672998547554016
],
[
5.160346984863281,
4.176591873168945,
2.621659994125366
],
[
2.624206066131592,
5.132625102996826,
5.1637492179870605
],
[
2.657555103302002,
5.223880767822266,
2.5594499111175537
],
[
2.624001979827881,
2.5992860794067383,
0.004430999979376793
],
[
2.5286500453948975,
2.5296308994293213,
2.6204729080200195
]
] |
[
true,
true,
true
] |
Mo8
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter1_7_sc_elastic_B222_dist03_6_7"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_5421547195219141158506263
|
5421547195219141158506263256058100500503258317107107678879343481454007397776512027202573109655658521472240666258629588886718381169491872328399771584663939
| 2025-04-16T18:22:53
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -324.588562
|
[
[
0.1227574422955513,
2.701176881790161,
-1.2510569095611572
],
[
-0.08134505152702332,
3.0558485984802246,
-1.6772009134292603
],
[
-1.744107723236084,
-1.0705277919769287,
0.21314971148967743
],
[
-2.2502362728118896,
-0.9870859384536743,
0.19414250552654266
],
[
1.7142552137374878,
2.0628738403320312,
0.323682576417923
],
[
1.254286766052246,
1.096015453338623,
-0.20234505832195282
],
[
-1.1063477993011475,
-2.2989702224731445,
0.21101680397987366
],
[
-0.0872865691781044,
-1.7734822034835815,
-0.26207903027534485
],
[
0.27846458554267883,
2.968215227127075,
1.0936992168426514
],
[
0.5687063336372375,
3.7165141105651855,
1.1833349466323853
],
[
-2.15209698677063,
-1.2143532037734985,
-0.2482069730758667
],
[
-2.832033395767212,
-1.5864286422729492,
-0.15378563106060028
],
[
1.5011571645736694,
1.9979361295700073,
0.6897639036178589
],
[
1.8580108880996704,
1.7963398694992065,
0.4219948649406433
],
[
-1.1816149950027466,
-2.093212366104126,
0.015564849600195885
],
[
-0.7235530614852905,
-2.468719244003296,
-0.3135569393634796
],
[
0.10311123728752136,
2.164248466491699,
0.4662308990955353
],
[
0.1295480877161026,
2.681854248046875,
-0.29091647267341614
],
[
-2.055452823638916,
-0.8874722719192505,
0.05207755044102669
],
[
-3.538881540298462,
-0.5252134799957275,
-0.21768571436405182
],
[
1.358109712600708,
0.6615788340568542,
-0.0502312108874321
],
[
1.991121768951416,
0.3829546570777893,
0.06155281886458397
],
[
-0.07532258331775665,
-2.2588558197021484,
0.18743808567523956
],
[
0.5799775123596191,
-2.7086329460144043,
0.0727587565779686
],
[
1.308969497680664,
2.6125972270965576,
0.16353024542331696
],
[
0.6461880207061768,
2.7550628185272217,
0.4225533604621887
],
[
-1.0561301708221436,
-2.759873628616333,
-0.215797558426857
],
[
-1.0105080604553223,
-2.6069247722625732,
-0.1320377141237259
],
[
2.7182579040527344,
0.9718835949897766,
-0.11268406361341476
],
[
3.027597427368164,
1.032301425933838,
-0.10526149719953537
],
[
0.3752821981906891,
-3.597522020339966,
-0.3772098422050476
],
[
0.3589857518672943,
-3.820045232772827,
-0.16230830550193787
]
] |
[
[
69.7869644165039,
49.0856819152832,
-0.2207619994878769
],
[
49.0856819152832,
55.790889739990234,
-0.4896889925003052
],
[
-0.2207619994878769,
-0.4896889925003052,
41.41855239868164
]
] | true
| null | null | null | null | null | 3.941597
| 2.725494
| null |
CO_3808667634913680503212883
|
3808667634913680503212883521376101244260287593070179577101585366953330349424475767535194346375208385717349431478207510565887816977755287441567746716235502
|
234294196793644358666340250422244430967884516760696928939142606919903708717798082001153901293441991858230762864554644464927299871356753862970821681616399
|
[
[
2.765146017074585,
-5.618917942047119,
0
],
[
2.765146017074585,
3.9598300457000732,
0
],
[
0,
0,
19.27695655822754
]
] |
[
[
2.7709429264068604,
-5.566795825958252,
19.2448673248291
],
[
0.04331500083208084,
0.0034099998883903027,
9.62671947479248
],
[
4.0916829109191895,
-3.1845059394836426,
0.02535500004887581
],
[
4.124526023864746,
-3.206010103225708,
9.6580171585083
],
[
1.4154280424118042,
-2.3978140354156494,
19.265384674072266
],
[
1.4327199459075928,
-2.3457870483398438,
9.619118690490723
],
[
2.7740840911865234,
-0.0026650000363588333,
0.0038300000596791506
],
[
2.7189838886260986,
-0.04435199871659279,
9.655058860778809
],
[
5.501224040985107,
-1.6421480178833008,
4.8249311447143555
],
[
2.7428390979766846,
3.9041080474853516,
14.474373817443848
],
[
4.122219085693359,
-3.250969886779785,
4.836562156677246
],
[
4.166075229644775,
-3.2110610008239746,
14.452460289001465
],
[
1.4219199419021606,
-2.405733108520508,
4.798798084259033
],
[
1.4250470399856567,
-2.3910911083221436,
14.459171295166016
],
[
2.790877103805542,
-0.039264000952243805,
4.811726093292236
],
[
2.732913017272949,
0.042002998292446136,
14.4956636428833
],
[
1.3915959596633911,
-0.7989820241928101,
7.153324127197266
],
[
1.3840750455856323,
-0.8285260200500488,
16.905540466308594
],
[
2.6963889598846436,
1.5629069805145264,
7.238619804382324
],
[
2.783782958984375,
1.536573052406311,
16.901933670043945
],
[
2.7346620559692383,
-3.2030410766601562,
7.23812198638916
],
[
2.7580370903015137,
-3.1574718952178955,
16.866451263427734
],
[
4.151432991027832,
-0.8525710105895996,
7.226365089416504
],
[
4.125225067138672,
-0.7825769782066345,
16.837890625
],
[
1.3295060396194458,
0.8652809858322144,
2.386521100997925
],
[
1.4064879417419434,
0.8515260219573975,
12.004388809204102
],
[
2.7724409103393555,
3.1823489665985107,
2.4242749214172363
],
[
2.767164945602417,
3.183424949645996,
12.042390823364258
],
[
2.8029210567474365,
-1.580786943435669,
2.4259939193725586
],
[
2.778938055038452,
-1.575598955154419,
12.062638282775879
],
[
4.158124923706055,
0.7591249942779541,
2.4251630306243896
],
[
4.169079780578613,
0.7832390069961548,
12.039642333984375
]
] |
[
true,
true,
true
] |
Mo32
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter1_4_mp-1066523_elastic_B222_dist03_7_1"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3732/MD_3822345200460885929033732.json
| null |
{"materials-project-id": "mp-1066523", "hash": "3822345200460885929033732018831922989850783407511352836251855659212757348074927520673720814350514086619187073101426284816541128616508798286383136872140662", "id": "MD_3822345200460885929033732"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_5427835352979554025937450
|
542783535297955402593745035474544023135360668360197552790589862702377523419068903314807225849634608012251739607422044411003584060464168855763707798187208
| 2025-04-16T18:55:31
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -156.068146
|
[
[
5.317846298217773,
1.9022449254989624,
-0.6554275751113892
],
[
-0.14603623747825623,
-0.23279720544815063,
-0.23465682566165924
],
[
1.1926219463348389,
-3.3346049785614014,
0.1814917027950287
],
[
-0.3753504753112793,
0.2890850007534027,
-0.44986939430236816
],
[
0.828010082244873,
-0.15331879258155823,
-0.7773222923278809
],
[
-0.27553555369377136,
0.23320689797401428,
0.3756679892539978
],
[
-0.17140081524848938,
-0.30844199657440186,
-0.35105717182159424
],
[
0.7026365399360657,
0.18460886180400848,
-0.5678908228874207
],
[
0.4890611469745636,
0.11697635799646378,
1.0766364336013794
],
[
-0.8725672364234924,
-1.8428343534469604,
0.10114505141973495
],
[
-0.2753763794898987,
0.5631556510925293,
1.0253084897994995
],
[
-0.053939320147037506,
1.5679614543914795,
-0.250893235206604
],
[
-2.3983287811279297,
1.2828599214553833,
1.960235834121704
],
[
0.1350371241569519,
0.35230156779289246,
-0.5113685727119446
],
[
-0.8815004229545593,
1.129759669303894,
0.9614662528038025
],
[
-3.215228796005249,
-1.7501596212387085,
-1.8838499784469604
]
] |
[
[
-29.693113327026367,
-0.777239978313446,
2.785222053527832
],
[
-0.777239978313446,
-27.10492515563965,
-0.8191019892692566
],
[
2.785222053527832,
-0.8191019892692566,
-32.60978698730469
]
] | true
| null | null | null | null | null | 5.685737
| 1.824032
| null |
CO_3327273105007834865063835
|
3327273105007834865063835630544796884251534283065008935764366111527823788881458884967362569740879664684207489563606286522817595227135582334007828260126613
|
5475641851287187234221000381823935611844427291081288786829481818518080678233324945445832347540543192811795840438186085226228860363474824174996864931900970
|
[
[
8.235807418823242,
0,
0
],
[
0,
6.335236072540283,
0
],
[
0,
0,
6.335236072540283
]
] |
[
[
7.3136138916015625,
0.05791499838232994,
6.193758010864258
],
[
8.039645195007324,
6.054317951202393,
2.8383679389953613
],
[
7.26450777053833,
4.117129802703857,
0.5651170015335083
],
[
7.978020191192627,
3.488739013671875,
3.763350009918213
],
[
2.694417953491211,
0.31096699833869934,
0.46434301137924194
],
[
3.6813299655914307,
0.25594401359558105,
2.878741979598999
],
[
3.5373339653015137,
2.8552680015563965,
0.0383090004324913
],
[
3.0557830333709717,
2.7949860095977783,
3.2085139751434326
],
[
0.8972190022468567,
1.678199052810669,
1.4693150520324707
],
[
1.361711025238037,
1.7874319553375244,
4.632791042327881
],
[
1.7168619632720947,
4.29812479019165,
1.3100169897079468
],
[
1.716717004776001,
4.292569160461426,
4.918805122375488
],
[
5.671917915344238,
1.2052969932556152,
0.8473910093307495
],
[
5.21739387512207,
1.4752609729766846,
4.45879602432251
],
[
5.216320037841797,
4.161220073699951,
1.5340980291366577
],
[
5.591851234436035,
5.513282775878906,
5.224937915802002
]
] |
[
true,
true,
true
] |
Mo16
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T3000_0_mp-129_elastic_B222_dist03_0_8"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6994/MD_1218455025909496628366994.json
| null |
{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_5405697053234555351867307
|
5405697053234555351867307788680009610064856380289639608690842409629366847515481944807048057041816189248562527168284058014320821675779922126379355168812948
| 2025-04-16T19:57:22
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -126.135818
|
[
[
-0.22674812376499176,
0.9046902060508728,
-6.2997283935546875
],
[
0.1713101863861084,
0.8364810943603516,
3.215454339981079
],
[
-0.14268401265144348,
-0.8628396987915039,
-5.163403511047363
],
[
0.3574219048023224,
-0.3836185932159424,
1.7392501831054688
],
[
-0.005650669801980257,
-0.9526057243347168,
-6.299929141998291
],
[
-0.9461114406585693,
-0.4583767056465149,
3.1536636352539062
],
[
0.49892014265060425,
1.4856257438659668,
-5.50208854675293
],
[
0.27339380979537964,
0.4772702157497406,
2.3026957511901855
],
[
-0.6506335139274597,
0.2444799244403839,
-2.173582077026367
],
[
1.0867410898208618,
-0.29306936264038086,
5.58912992477417
],
[
0.2895154356956482,
-0.30014705657958984,
-2.1653378009796143
],
[
-0.8713722229003906,
0.23672077059745789,
5.498932361602783
],
[
0.7971081733703613,
0.5976159572601318,
-2.8224973678588867
],
[
-0.9768533706665039,
-0.5431995987892151,
5.8306427001953125
],
[
-0.4021897614002228,
-0.6325307488441467,
-3.396646022796631
],
[
0.7479900121688843,
-0.3563928008079529,
6.49301815032959
]
] |
[
[
199.86256408691406,
-0.165242999792099,
-0.24121099710464478
],
[
-0.165242999792099,
199.12197875976562,
-0.5121170282363892
],
[
-0.24121099710464478,
-0.5121170282363892,
237.10009765625
]
] | true
| null | null | null | null | null | 6.54567
| 4.328005
| null |
CO_6582105096327082633536877
|
6582105096327082633536877549466620953575423059388827440481510592133447105984502984978367022313253759391465326706279088550726474683810688532925950079865640
|
4676884298798790635419701162494770835848781675599514103367010379507135012748137215124452980390922839820850755723386410929319691628865980613489660922640717
|
[
[
6.335236072540283,
0,
0
],
[
0,
6.335236072540283,
0
],
[
0,
0,
4.434665203094482
]
] |
[
[
0.025539999827742577,
6.032128810882568,
1.0341910123825073
],
[
0.007000999990850687,
6.018096923828125,
3.0639309883117676
],
[
6.3249030113220215,
3.4578850269317627,
1.0225110054016113
],
[
6.31999397277832,
3.473222017288208,
3.0986359119415283
],
[
3.1595590114593506,
0.29373300075531006,
1.0335450172424316
],
[
3.2033610343933105,
0.31713300943374634,
3.0709950923919678
],
[
3.1533360481262207,
2.8542799949645996,
1.024448037147522
],
[
3.148289918899536,
2.8640189170837402,
3.0843310356140137
],
[
1.2955470085144043,
1.579071044921875,
1.6647789478302002
],
[
1.273118019104004,
1.5788719654083252,
3.7174930572509766
],
[
1.878378987312317,
4.75009298324585,
1.6656320095062256
],
[
1.8900469541549683,
4.745899200439453,
3.723231077194214
],
[
5.029135227203369,
1.557116985321045,
1.6811389923095703
],
[
5.062420845031738,
1.617395043373108,
3.7244930267333984
],
[
4.4650092124938965,
4.772839069366455,
1.6933729648590088
],
[
4.446246147155762,
4.7701029777526855,
3.7086880207061768
]
] |
[
true,
true,
true
] |
Mo16
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T3000_0_mp-129_elastic_B222_dist03_5_7"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6994/MD_1218455025909496628366994.json
| null |
{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_5400914638155714908635905
|
540091463815571490863590518326852696571763972368516678671164094930705128865143504255219376203021443340933718139615498158462299572994649361646916547567925
| 2025-04-16T15:44:32
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -316.063965
|
[
[
-0.9377808570861816,
0.18693754076957703,
0.2660142183303833
],
[
-0.001255249953828752,
0.4481927752494812,
-0.2696285545825958
],
[
0.15325629711151123,
0.5308331251144409,
0.2111402153968811
],
[
0.29946058988571167,
0.4143410623073578,
0.03001292049884796
],
[
-0.03765812888741493,
0.9828842282295227,
0.4119202196598053
],
[
-1.0380855798721313,
-0.3218650221824646,
0.031653039157390594
],
[
0.06290578097105026,
-0.4681553542613983,
0.08998940885066986
],
[
0.2802257835865021,
0.7373207211494446,
-0.2791390120983124
],
[
-0.06449174880981445,
-0.05059076100587845,
0.021894680336117744
],
[
0.48526298999786377,
-0.3894472122192383,
-0.24402090907096863
],
[
-0.21104349195957184,
-0.6065876483917236,
0.010540120303630829
],
[
-0.4959484040737152,
-0.7749674320220947,
-0.01853306032717228
],
[
-0.6401007771492004,
0.6112812757492065,
-0.6242200136184692
],
[
-0.4426015019416809,
-0.3902675211429596,
0.7056523561477661
],
[
-0.4467858374118805,
-0.30198997259140015,
0.5221570134162903
],
[
0.5496704578399658,
-0.9509777426719666,
-0.9653701782226562
],
[
0.0304114893078804,
0.42515552043914795,
0.3445388972759247
],
[
0.36157214641571045,
1.629876732826233,
-0.7316691875457764
],
[
0.7342056035995483,
0.25872161984443665,
-0.4424673616886139
],
[
-0.6810943484306335,
0.5694077610969543,
-0.2160598188638687
],
[
0.6269035935401917,
-0.448135107755661,
-0.06558912247419357
],
[
0.42781028151512146,
-0.13830165565013885,
-0.2671840190887451
],
[
-0.03738132864236832,
-0.27427223324775696,
-0.0066470499150455
],
[
-0.2582862079143524,
0.47020208835601807,
-0.4186054766178131
],
[
0.7587481737136841,
-0.079806387424469,
0.37846890091896057
],
[
-0.2856380343437195,
-0.9555192589759827,
0.5221151113510132
],
[
-0.6112124919891357,
-1.2798582315444946,
0.6305509805679321
],
[
0.48271921277046204,
-0.2724275588989258,
-0.3370635509490967
],
[
0.31653186678886414,
0.5252812504768372,
0.06724996864795685
],
[
0.5272844433784485,
0.5239378213882446,
0.31918445229530334
],
[
0.3965756297111511,
-0.29302629828453064,
0.07555770128965378
],
[
-0.3040889799594879,
-0.3183109164237976,
0.24748113751411438
]
] |
[
[
-27.594106674194336,
0.2562299966812134,
-0.1855120062828064
],
[
0.2562299966812134,
-53.25685501098633,
-0.626937985420227
],
[
-0.1855120062828064,
-0.626937985420227,
-54.15805435180664
]
] | true
| null | null | null | null | null | 1.822792
| 0.801996
| null |
CO_6214846290685904158252713
|
6214846290685904158252713613040533851731459616189079674068285858706178780525836848580351886245333494164407852987746964173150948472333087994182852869674912
|
12049309897629651200955508827292207105474923571005784998186063436205681627003705985085053935852870174906608912221994442253156474058118095801378697371888861
|
[
[
10.431163787841797,
0,
0
],
[
0,
8.023971557617188,
0
],
[
0,
0,
8.023971557617188
]
] |
[
[
10.430832862854004,
0.09116999804973602,
7.959737777709961
],
[
0.12952400743961334,
7.9663801193237305,
4.015041828155518
],
[
10.326108932495117,
4.167245864868164,
0.07558099925518036
],
[
0.00045399999362416565,
4.102108001708984,
4.064948081970215
],
[
4.056125164031982,
7.989408016204834,
8.001599311828613
],
[
4.087890148162842,
0.09653899818658829,
3.962460994720459
],
[
4.060638904571533,
4.054287910461426,
0.0147280003875494
],
[
3.894378900527954,
3.9546449184417725,
4.060286998748779
],
[
10.343737602233887,
1.983577013015747,
1.9885380268096924
],
[
10.368736267089844,
1.7464580535888672,
6.03073787689209
],
[
10.411765098571777,
5.95196008682251,
2.0654220581054688
],
[
0.11497300118207932,
6.078343868255615,
6.005411148071289
],
[
4.064288139343262,
1.9349260330200195,
1.9219050407409668
],
[
4.075226783752441,
1.9611430168151855,
6.027460098266602
],
[
4.100257873535156,
5.952545166015625,
1.9945470094680786
],
[
3.9461169242858887,
6.182997226715088,
6.1075520515441895
],
[
2.0299859046936035,
7.972756862640381,
1.7906110286712646
],
[
2.0107550621032715,
7.904523849487305,
6.116428852081299
],
[
1.8827660083770752,
3.946887969970703,
2.02321195602417
],
[
2.1237850189208984,
3.871417999267578,
6.117405891418457
],
[
5.9029622077941895,
7.968348979949951,
2.0318241119384766
],
[
5.964087963104248,
0.08577200025320053,
6.0107221603393555
],
[
6.023155212402344,
3.903870105743408,
1.997972011566162
],
[
5.936038970947266,
4.128307819366455,
5.922335147857666
],
[
1.8393139839172363,
2.1267879009246826,
7.962717056274414
],
[
2.0494871139526367,
2.064661979675293,
3.8906049728393555
],
[
2.0538148880004883,
6.028890132904053,
0.05623999983072281
],
[
2.059657096862793,
6.052485942840576,
3.989000082015991
],
[
6.057559013366699,
2.0359880924224854,
0.0500820018351078
],
[
5.988349914550781,
2.0522940158843994,
4.0609917640686035
],
[
6.044525146484375,
5.9885478019714355,
0.049591001123189926
],
[
6.066184043884277,
6.062246799468994,
3.993886947631836
]
] |
[
true,
true,
true
] |
Mo32
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T750_3_mp-8637_elastic_B222_dist03_0_2"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/2513/MD_6966233607090115772682513.json
| null |
{"materials-project-id": "mp-8637", "hash": "6966233607090115772682513866328493864257802604788524296728866462601494288840305587996997246366084672544881309975060598897334822454883723648657276032455554", "id": "MD_6966233607090115772682513"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_5400335177689707918318636
|
5400335177689707918318636529166356754918640686814098076180582516012046752433804897643763712554614926317735645846456385361080645904786815269566361712918092
| 2025-04-16T20:53:37
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -241.816879
|
[
[
2.1287989616394043,
0.03845645859837532,
-0.7764626741409302
],
[
2.38022780418396,
0.07843147218227386,
-0.42396360635757446
],
[
-0.5312630534172058,
-0.7417819499969482,
0.5845495462417603
],
[
0.057550329715013504,
-1.2319539785385132,
0.5971863865852356
],
[
-0.01571160927414894,
1.58236825466156,
-0.5461044311523438
],
[
-0.11557404696941376,
0.9835448861122131,
-0.7115420699119568
],
[
-2.2788197994232178,
0.2379867285490036,
0.923209011554718
],
[
-2.500443935394287,
-0.11178833246231079,
0.5509277582168579
],
[
2.0355541706085205,
0.3875976502895355,
0.416010320186615
],
[
1.8523796796798706,
-0.11891625076532364,
-0.910073459148407
],
[
-0.2479446530342102,
-1.4916242361068726,
0.05111401155591011
],
[
0.454679012298584,
-1.0492312908172607,
-1.0863382816314697
],
[
-0.047840241342782974,
1.6957159042358398,
0.2981950640678406
],
[
-0.5902758240699768,
0.9168092012405396,
0.5830491781234741
],
[
-2.094236135482788,
0.003250689944252372,
-0.3663218319416046
],
[
-2.3474907875061035,
0.14522463083267212,
1.2938437461853027
],
[
1.951695203781128,
1.1825299263000488,
-0.5265243649482727
],
[
2.23603892326355,
1.1377440690994263,
0.34036582708358765
],
[
-0.318146675825119,
0.40765103697776794,
-0.41159549355506897
],
[
-0.6478725075721741,
-0.16981908679008484,
1.4558393955230713
],
[
0.35523754358291626,
1.6826833486557007,
0.659859836101532
],
[
0.6908198595046997,
1.7052334547042847,
-2.1458616256713867
],
[
-1.674135446548462,
1.5267739295959473,
-0.019007369875907898
],
[
-1.2473316192626953,
1.3925502300262451,
-0.26665955781936646
],
[
2.466477394104004,
-0.6997976899147034,
-0.08481959253549576
],
[
1.4769248962402344,
-0.9545701742172241,
0.271093487739563
],
[
0.3789966404438019,
-1.71956467628479,
-0.5980870127677917
],
[
0.3908868432044983,
-1.4624521732330322,
-0.8161008954048157
],
[
-0.5601274371147156,
-1.005156397819519,
0.9108001589775085
],
[
-0.5592218637466431,
-0.8122913837432861,
1.0628085136413574
],
[
-1.8380515575408936,
-2.2580134868621826,
0.31457632780075073
],
[
-1.2416952848434448,
-1.2777199745178223,
-0.6239644885063171
]
] |
[
[
638.2774658203125,
-0.8383219838142395,
-2.1360700130462646
],
[
-0.8383219838142395,
372.63739013671875,
-1.3693159818649292
],
[
-2.1360700130462646,
-1.3693159818649292,
309.4367370605469
]
] | true
| null | null | null | null | null | 2.928484
| 1.928865
| null |
CO_1059214321151274217243295
|
10592143211512742172432953804451108060130294760738740695327165559286057334164913450857587272180237659367009135450146928898286451133322625264112200134278012
|
2850577505156585897736549686433604126432662912897731101378734931994220031346215363637841040848230581517559909268658437662588949736370930288901246947980090
|
[
[
1.972309947013855,
-4.880201816558838,
0
],
[
1.972309947013855,
4.880201816558838,
0
],
[
0,
0,
18.331401824951172
]
] |
[
[
0.5321099758148193,
0.06719499826431274,
18.171701431274414
],
[
0.5608279705047607,
0.00317499996162951,
9.195738792419434
],
[
1.6415079832077026,
2.5187289714813232,
18.090341567993164
],
[
1.5945500135421753,
2.4985859394073486,
9.065589904785156
],
[
1.60562002658844,
-2.5090999603271484,
0.23722000420093536
],
[
1.6280620098114014,
-2.5221381187438965,
9.26152229309082
],
[
2.5830979347229004,
-0.06328099966049194,
0.15779900550842285
],
[
2.5606119632720947,
0.0002640000020619482,
9.140907287597656
],
[
0.5278260111808777,
-0.033479999750852585,
4.620870113372803
],
[
0.5707749724388123,
-0.08654499799013138,
13.515730857849121
],
[
1.6161530017852783,
2.517638921737671,
4.819919109344482
],
[
1.589195966720581,
2.495619058609009,
13.854728698730469
],
[
1.6339609622955322,
-2.5047550201416016,
4.355846881866455
],
[
1.6321309804916382,
-2.504117012023926,
13.611224174499512
],
[
2.5810658931732178,
0.03851500153541565,
4.543903827667236
],
[
2.5714199542999268,
0.09031999856233597,
13.96899700164795
],
[
1.6367119550704956,
-1.4613709449768066,
6.720516204833984
],
[
1.6394959688186646,
-1.4531090259552002,
16.191509246826172
],
[
2.593997001647949,
1.034628987312317,
6.812932968139648
],
[
2.5870320796966553,
1.0351120233535767,
16.239572525024414
],
[
0.6103709936141968,
1.10446298122406,
6.942477226257324
],
[
0.5954149961471558,
1.1259000301361084,
15.881545066833496
],
[
1.763422966003418,
3.611074924468994,
7.019868850708008
],
[
1.7774909734725952,
3.6144518852233887,
15.902438163757324
],
[
1.6217249631881714,
1.456781029701233,
2.2914230823516846
],
[
1.62949800491333,
1.4754259586334229,
11.453612327575684
],
[
0.5919439792633057,
-1.1041079759597778,
2.2796170711517334
],
[
0.6439459919929504,
-1.167883038520813,
11.300301551818848
],
[
2.6012020111083984,
-1.0444600582122803,
2.3191819190979004
],
[
2.5898759365081787,
-0.9874719977378845,
11.59713077545166
],
[
1.7878220081329346,
-3.626460075378418,
2.2912709712982178
],
[
1.7446980476379395,
-3.619649887084961,
11.446993827819824
]
] |
[
true,
true,
true
] |
Mo32
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T750_4_mp-1066523_elastic_B222_dist03_1_6"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3732/MD_3822345200460885929033732.json
| null |
{"materials-project-id": "mp-1066523", "hash": "3822345200460885929033732018831922989850783407511352836251855659212757348074927520673720814350514086619187073101426284816541128616508798286383136872140662", "id": "MD_3822345200460885929033732"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1040698980625136018639930
|
10406989806251360186399300029379091507992211976085643133710273326261803409584897167768400325311993408815976815818895951357153820041044000855741683295085726
| 2025-04-16T18:14:35
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -77.304756
|
[
[
1.1388682126998901,
2.540445327758789,
-0.13311907649040222
],
[
1.1043869256973267,
2.8684961795806885,
-0.3503684401512146
],
[
-1.5593109130859375,
-1.432797908782959,
0.2860642671585083
],
[
-1.8270535469055176,
-1.7947899103164673,
0.32424262166023254
],
[
1.7382205724716187,
1.8523032665252686,
-0.2739019989967346
],
[
1.427890419960022,
0.7138679623603821,
-0.22084778547286987
],
[
-1.3935316801071167,
-2.767630100250244,
0.23016004264354706
],
[
-0.62962406873703,
-1.9798829555511475,
0.13776221871376038
]
] |
[
[
9.119611740112305,
14.145136833190918,
-0.1839739978313446
],
[
14.145136833190918,
10.880318641662598,
-0.9467999935150146
],
[
-0.1839739978313446,
-0.9467999935150146,
10.727517127990723
]
] | true
| null | null | null | null | null | 3.107198
| 2.494394
| null |
CO_7572583288242939718811399
|
7572583288242939718811399086710468728562814136963432014381446390898891586925503149108834143005808557794432548253315412571279841296850659853497853371307215
|
2985284443682940651409436167540053311468544395209153793673961979880866980378970121301490234326318507959316091189070206086280713465783881104432639788201326
|
[
[
2.790102005004883,
-5.669629096984863,
0
],
[
2.790102005004883,
3.9955670833587646,
0
],
[
0,
0,
5.058008193969727
]
] |
[
[
2.800913095474243,
-5.632369041442871,
1.2420730590820312
],
[
0.047908999025821686,
-0.010560999624431133,
3.791498899459839
],
[
4.129671096801758,
-3.2288169860839844,
1.2863680124282837
],
[
4.162459850311279,
-3.250900983810425,
3.8097410202026367
],
[
1.422171950340271,
-2.4325740337371826,
1.2515710592269897
],
[
1.4394830465316772,
-2.382214069366455,
3.774367094039917
],
[
2.7912979125976562,
-0.01565999910235405,
1.267003059387207
],
[
2.736807107925415,
-0.05579100176692009,
3.8094089031219482
]
] |
[
true,
true,
true
] |
Mo8
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T750_6_mp-1056004_elastic_B222_dist03_7_1"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1426/MD_1546279540348808226191426.json
| null |
{"materials-project-id": "mp-1056004", "hash": "1546279540348808226191426280339017982600682782567448803308393499565995436710989199120281085154028338732977293131397308549833343550702523976283983782478882", "id": "MD_1546279540348808226191426"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1040632269334147420084258
|
10406322693341474200842581018667121240092182411779511994788622718730297284472593720308077737379081262629774624788625466249898662557591368517053833422517054
| 2025-04-16T17:54:52
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -81.555771
|
[
[
0.8847231268882751,
1.809594750404358,
-1.159652829170227
],
[
1.6267459392547607,
1.0429407358169556,
0.4850439429283142
],
[
-1.8063504695892334,
-1.6469019651412964,
0.22350336611270905
],
[
-0.6754359602928162,
-1.5073045492172241,
0.30008527636528015
],
[
0.8633632659912109,
1.1435271501541138,
0.3396260142326355
],
[
1.5888665914535522,
2.0303711891174316,
-0.5103675723075867
],
[
-0.9802992939949036,
-1.0141756534576416,
-0.39458322525024414
],
[
-1.5016629695892334,
-1.8580175638198853,
0.7163933515548706
]
] |
[
[
-10.328795433044434,
16.50442123413086,
-1.7674410343170166
],
[
16.50442123413086,
0.17563100159168243,
-2.8526110649108887
],
[
-1.7674410343170166,
-2.8526110649108887,
8.274445533752441
]
] | true
| null | null | null | null | null | 2.628189
| 2.063677
| null |
CO_5336094632983889479723244
|
5336094632983889479723244886799693767518761845411408943438015790004816835259839810848446070985549167345896132700416829079184802565047072907369795747849270
|
8206165424558785855873429282329937055954834697627408442428583507492408573031802333779086842592596938037414719947381424607463177074515835273407215332711702
|
[
[
2.790102005004883,
-5.669629096984863,
0
],
[
2.790102005004883,
3.9955670833587646,
0
],
[
0,
0,
5.058008193969727
]
] |
[
[
2.797708034515381,
-5.314795970916748,
0.6935549974441528
],
[
2.765825033187866,
-5.315266132354736,
3.08127498626709
],
[
4.199584007263184,
-3.0797441005706787,
2.0477089881896973
],
[
4.201920032501221,
-3.1384520530700684,
4.583025932312012
],
[
1.292904019355774,
-2.391845941543579,
0.46564000844955444
],
[
1.4099940061569214,
-2.696532964706421,
3.039944887161255
],
[
2.715488910675049,
-0.3255319893360138,
1.9299490451812744
],
[
2.9373929500579834,
-0.41634601354599,
4.390933990478516
]
] |
[
true,
true,
true
] |
Mo8
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T3000_6_mp-1056004_elastic_B222_dist03_7_11"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1426/MD_1546279540348808226191426.json
| null |
{"materials-project-id": "mp-1056004", "hash": "1546279540348808226191426280339017982600682782567448803308393499565995436710989199120281085154028338732977293131397308549833343550702523976283983782478882", "id": "MD_1546279540348808226191426"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1041222072845655254990633
|
10412220728456552549906334821783247795276726017980556461109988711699132092902616827960149151194013432799332205217662661958535525710770400604408400330642363
| 2025-04-16T16:25:16
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -79.249428
|
[
[
-0.12096518278121948,
0.08635593205690384,
-0.6487916111946106
],
[
0.15163050591945648,
0.0036818101070821285,
0.6194007396697998
],
[
-0.08515226095914841,
0.019630709663033485,
-0.65489262342453
],
[
0.07581246644258499,
-0.054445989429950714,
0.6850568056106567
],
[
-0.14116118848323822,
0.006201849784702063,
-0.6832915544509888
],
[
0.1595103144645691,
-0.03495744988322258,
0.6602036356925964
],
[
-0.15851235389709473,
-0.06376814842224121,
-0.6344571113586426
],
[
0.11850789934396744,
0.037301260977983475,
0.6567404270172119
]
] |
[
[
-1.7914940118789673,
-0.006794000044465065,
-0.09917599707841873
],
[
-0.006794000044465065,
-4.732656955718994,
-0.03295600041747093
],
[
-0.09917599707841873,
-0.03295600041747093,
-2.79323410987854
]
] | true
| null | null | null | null | null | 0.697748
| 0.669835
| null |
CO_7765295829656292894739869
|
7765295829656292894739869622012606793887006859333152576905207995476096721685056697861672159498953265949458789392921304104433511036156977009128895202167963
|
5258911300343331630847825160515917276797775506297208161942698446603726270638909135586596297630979806623648387269657779829262099283533015814065587784571242
|
[
[
5.186369895935059,
0,
0
],
[
0,
5.186369895935059,
0
],
[
-1.5559109449386597,
0,
5.186369895935059
]
] |
[
[
3.6304969787597656,
0.0031799999997019768,
5.181722164154053
],
[
0.0074970000423491,
5.179923057556152,
2.5932209491729736
],
[
5.178281784057617,
2.6005260944366455,
0.003924999851733446
],
[
-0.0013770000077784061,
2.5963308811187744,
2.5965209007263184
],
[
1.0395569801330566,
5.180434226989746,
5.18366813659668
],
[
2.599153995513916,
0.004604000132530928,
2.5897679328918457
],
[
2.5955610275268555,
2.594404935836792,
0.00011800000356743112
],
[
2.584486961364746,
2.5860769748687744,
2.5965371131896973
]
] |
[
true,
true,
true
] |
Mo8
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter1_7_sc_elastic_B222_dist03_11_7",
"Mo_iter_all_Mo_iter0_T750_7_sc_elastic_B222_dist03_11_10"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1099247124799705564526504
|
10992471247997055645265046591118654672606788298614403908538486534821143021647790706252224382073159683074822595942113225796596387670651667276600174902437122
| 2025-04-16T17:20:25
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -155.168701
|
[
[
7.571243762969971,
2.077877998352051,
-0.3312561810016632
],
[
0.0046430001966655254,
-0.17062009871006012,
-0.2269396334886551
],
[
0.8844851851463318,
-3.341172933578491,
0.4946307837963104
],
[
-0.7039183378219604,
0.5200067758560181,
-0.5985463261604309
],
[
1.360818862915039,
-0.1753995567560196,
-0.7455942630767822
],
[
-0.1253010332584381,
0.4384041726589203,
0.36330971121788025
],
[
0.11287391185760498,
0.3544464409351349,
0.21106299757957458
],
[
0.9445996880531311,
0.06830337643623352,
-0.5055326223373413
],
[
-0.07830079644918442,
0.15737062692642212,
1.0016696453094482
],
[
-1.1117520332336426,
-2.0360307693481445,
0.17216336727142334
],
[
-0.5622252225875854,
0.194977268576622,
0.8903176188468933
],
[
0.016817230731248856,
1.2620668411254883,
-0.30427539348602295
],
[
-3.169764757156372,
1.8943971395492554,
2.5091323852539062
],
[
0.09640681743621826,
0.6386963725090027,
-0.7637787461280823
],
[
-0.6699403524398804,
0.7137979865074158,
0.6062618494033813
],
[
-4.570751190185547,
-2.59696888923645,
-2.7725741863250732
]
] |
[
[
-28.237146377563477,
-1.94296395778656,
3.1525990962982178
],
[
-1.94296395778656,
-24.723026275634766,
-0.1563050001859665
],
[
3.1525990962982178,
-0.1563050001859665,
-31.795618057250977
]
] | true
| null | null | null | null | null | 7.858183
| 2.163229
| null |
CO_1144150089552984024213998
|
11441500895529840242139982429461625616524343981607241583145366578360003363087398309062031297938311628810538736210643724198866563275024322574616385969842265
|
5388789086338405950581818014876603131452073045766666921223476356103124646102479812625711255501477510075159433277822503401245022416061096486174716589792284
|
[
[
8.235807418823242,
0,
0
],
[
0,
6.335236072540283,
0
],
[
0,
0,
6.335236072540283
]
] |
[
[
7.254008769989014,
0.05017299950122833,
6.176976203918457
],
[
7.925735950469971,
6.06591796875,
2.805849075317383
],
[
7.221426010131836,
4.054464817047119,
0.5674239993095398
],
[
7.933422088623047,
3.4654860496520996,
3.8363349437713623
],
[
2.6106650829315186,
0.3422439992427826,
0.47656598687171936
],
[
3.626033067703247,
0.23245500028133392,
2.909856081008911
],
[
3.513430118560791,
2.7516300678253174,
6.305142879486084
],
[
3.100691080093384,
2.7770700454711914,
3.1725080013275146
],
[
0.9149649739265442,
1.705746054649353,
1.5083839893341064
],
[
1.3907389640808105,
1.8539570569992065,
4.600779056549072
],
[
1.789139986038208,
4.319056987762451,
1.2788599729537964
],
[
1.6966389417648315,
4.323338985443115,
4.946969032287598
],
[
5.768142223358154,
1.2280739545822144,
0.833952009677887
],
[
5.290963172912598,
1.4710290431976318,
4.4283928871154785
],
[
5.23661994934082,
4.200422763824463,
1.6124310493469238
],
[
5.682023048400879,
5.505587100982666,
5.221461772918701
]
] |
[
true,
true,
true
] |
Mo16
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T3000_0_mp-129_elastic_B222_dist03_0_1"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6994/MD_1218455025909496628366994.json
| null |
{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1040028346406445744814170
|
10400283464064457448141700520803836433423112275567664325913528345271895369416590540553982876577826450431611038270761248656677862185703873848658355599271458
| 2025-04-16T17:08:55
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -76.663429
|
[
[
1.4362651109695435,
2.8912973403930664,
6.999999868639861e-8
],
[
1.436253309249878,
2.8912761211395264,
-2.0999999605919584e-7
],
[
-2.1205544471740723,
-1.7272324562072754,
3.3000000598804036e-7
],
[
-2.120555877685547,
-1.7272130250930786,
-2.900000026784255e-7
],
[
2.1206727027893066,
1.7272342443466187,
2.399999914359796e-7
],
[
2.12069034576416,
1.7272498607635498,
-2.900000026784255e-7
],
[
-1.436270833015442,
-2.891279935836792,
3.4999999343199306e-7
],
[
-1.4362714290618896,
-2.8912930488586426,
-2.0999999605919584e-7
]
] |
[
[
9.838318824768066,
14.542698860168457,
0
],
[
14.542698860168457,
13.085856437683105,
0
],
[
0,
0,
14.390684127807617
]
] | true
| null | null | null | null | null | 3.228383
| 2.981699
| null |
CO_5171421667297068389561939
|
517142166729706838956193940431486466688902157275324729908426192197803823411710598902662109232983722981617074990019148146175194587056291352815650715253571
|
7388428162207556431076484083338979467744321478512248454557751570459477567321577879950314460687473930853995709441596496560388171036578023310055560561192362
|
[
[
2.790102005004883,
-5.669629096984863,
0
],
[
2.790102005004883,
3.9955670833587646,
0
],
[
0,
0,
5.058008193969727
]
] |
[
[
0,
0,
1.2645020484924316
],
[
0,
0,
3.793505907058716
],
[
4.185153007507324,
-3.2533299922943115,
1.2645020484924316
],
[
4.185153007507324,
-3.2533299922943115,
3.793505907058716
],
[
1.3950510025024414,
-2.4162991046905518,
1.2645020484924316
],
[
1.3950510025024414,
-2.4162991046905518,
3.793505907058716
],
[
2.790102005004883,
0,
1.2645020484924316
],
[
2.790102005004883,
0,
3.793505907058716
]
] |
[
true,
true,
true
] |
Mo8
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T750_6_mp-1056004_elastic_B222_dist03_7_13"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1426/MD_1546279540348808226191426.json
| null |
{"materials-project-id": "mp-1056004", "hash": "1546279540348808226191426280339017982600682782567448803308393499565995436710989199120281085154028338732977293131397308549833343550702523976283983782478882", "id": "MD_1546279540348808226191426"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1099090425937030761326702
|
10990904259370307613267023865588655939238103801151136026603841426454792205301376150585369301008531191216106532332869379788719935106460875143369460277904171
| 2025-04-16T21:12:08
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -76.663429
|
[
[
1.4362657070159912,
-2.8913044929504395,
2.0000000233721948e-7
],
[
1.4362636804580688,
-2.891294240951538,
-3.000000106112566e-7
],
[
2.1206986904144287,
-1.7272433042526245,
5.000000058430487e-8
],
[
2.120692729949951,
-1.7272539138793945,
-1.8000000068241206e-7
],
[
-2.120576858520508,
1.7272435426712036,
3.199999980552093e-7
],
[
-2.120553493499756,
1.7272216081619263,
-1.700000069604357e-7
],
[
-1.4362674951553345,
2.891279458999634,
7.999999951380232e-8
],
[
-1.4362889528274536,
2.891294479370117,
-5.000000058430487e-8
]
] |
[
[
9.837981224060059,
-14.54281997680664,
9.999999974752427e-7
],
[
-14.54281997680664,
13.08556842803955,
-9.999999974752427e-7
],
[
9.999999974752427e-7,
-9.999999974752427e-7,
14.390360832214355
]
] | true
| null | null | null | null | null | 3.228391
| 2.98171
| null |
CO_7706267697416384471621728
|
7706267697416384471621728964168908904310460782159594495228242143481003245218063784030934139401826966490105465875529656688898298637545215009771949204072281
|
12332901179072056136180158451721351811093076313004478860520934315872049462260827400288217499779241018770066715433956821529823069551962569699292043425390665
|
[
[
2.790102005004883,
-3.9955670833587646,
0
],
[
2.790102005004883,
5.669629096984863,
0
],
[
0,
0,
5.058008193969727
]
] |
[
[
0,
0,
1.2645020484924316
],
[
0,
0,
3.793505907058716
],
[
1.3950510025024414,
2.4162991046905518,
1.2645020484924316
],
[
1.3950510025024414,
2.4162991046905518,
3.793505907058716
],
[
4.185153007507324,
3.2533299922943115,
1.2645020484924316
],
[
4.185153007507324,
3.2533299922943115,
3.793505907058716
],
[
2.790102005004883,
0,
1.2645020484924316
],
[
2.790102005004883,
0,
3.793505907058716
]
] |
[
true,
true,
true
] |
Mo8
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T750_6_mp-1056004_elastic_B222_dist03_6_0"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1426/MD_1546279540348808226191426.json
| null |
{"materials-project-id": "mp-1056004", "hash": "1546279540348808226191426280339017982600682782567448803308393499565995436710989199120281085154028338732977293131397308549833343550702523976283983782478882", "id": "MD_1546279540348808226191426"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1099494766281895311169226
|
10994947662818953111692268120863668810621089446640213383882289041471260240275734977781958039064625902297087291084477771302442056839769160697156278324405145
| 2025-04-16T17:09:42
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -65.940552
|
[
[
0.5407052636146545,
0.8486369848251343,
-0.30603915452957153
],
[
-0.5457233786582947,
-0.8526539206504822,
0.3114551305770874
],
[
1.5099340677261353,
0.03269410878419876,
-0.24381059408187866
],
[
-1.510671615600586,
-0.03338756039738655,
0.21349884569644928
],
[
0.7678777575492859,
4.8210015296936035,
-0.29180237650871277
],
[
-0.7691178917884827,
-4.8595805168151855,
0.2951030731201172
],
[
1.7874925136566162,
1.6562914848327637,
0.06273096799850464
],
[
-1.7805863618850708,
-1.6130136251449585,
-0.04085585102438927
]
] |
[
[
57.49909973144531,
-3.381432056427002,
0.11889299750328064
],
[
-3.381432056427002,
92.37638854980469,
0.3496150076389313
],
[
0.11889299750328064,
0.3496150076389313,
110.11096954345703
]
] | true
| null | null | null | null | null | 4.92891
| 2.478353
| null |
CO_1096598097287754568599633
|
10965980972877545685996337257919582642624031910027021325352005014688816427655512467041904685105282556878818614531656127657159776072619309983406624919324492
|
8044704586553998271555010577807420992699590229023533791088122335878765145964433328615872601186216217605279904085197340343328156345787262696865910440149562
|
[
[
2.790102005004883,
-4.8325982093811035,
0
],
[
2.790102005004883,
4.8325982093811035,
0
],
[
0,
0,
3.5406060218811035
]
] |
[
[
2.967216968536377,
-4.285990238189697,
3.4345810413360596
],
[
2.612173080444336,
4.2870049476623535,
1.6175450086593628
],
[
3.6556789875030518,
-1.8816369771957397,
3.427449941635132
],
[
1.9260729551315308,
1.8808549642562866,
1.6332299709320068
],
[
3.518850088119507,
2.560210943222046,
3.4155468940734863
],
[
2.0615499019622803,
-2.5588700771331787,
1.6377869844436646
],
[
2.895443916320801,
0.4016540050506592,
3.410167932510376
],
[
2.683830976486206,
-0.4032280147075653,
1.655724048614502
]
] |
[
true,
true,
true
] |
Mo8
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T3000_6_mp-1056004_elastic_B222_dist03_5_11"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1426/MD_1546279540348808226191426.json
| null |
{"materials-project-id": "mp-1056004", "hash": "1546279540348808226191426280339017982600682782567448803308393499565995436710989199120281085154028338732977293131397308549833343550702523976283983782478882", "id": "MD_1546279540348808226191426"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1041883779637912669228649
|
10418837796379126692286494697139438155102528078779701512381106578813287938448458271419561604871761519344664677463273360259208736604079638489439506181691154
| 2025-04-16T20:43:32
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -75.73819
|
[
[
-0.10080096125602722,
-0.1274709701538086,
26.723779678344727
],
[
0.02902016043663025,
-0.08090049773454666,
-27.756271362304688
],
[
0.10565377026796341,
0.002726469887420535,
26.496614456176758
],
[
0.06333333998918533,
-0.07988663762807846,
-27.48456382751465
],
[
-0.04825862869620323,
0.060588620603084564,
26.527645111083984
],
[
0.009129960089921951,
0.08163724839687347,
-27.562454223632812
],
[
0.03783171996474266,
-0.10683412104845047,
26.687604904174805
],
[
-0.05847356840968132,
-0.07679364085197449,
-27.68247413635254
],
[
0.009159729816019535,
0.18232287466526031,
27.630130767822266
],
[
0.1165054515004158,
0.21379993855953217,
-26.643720626831055
],
[
-0.04113763943314552,
-0.07282742112874985,
27.37029266357422
],
[
-0.03588610142469406,
-0.002295800019055605,
-26.378192901611328
],
[
-0.005885370075702667,
0.02933936007320881,
27.785707473754883
],
[
-0.09850127249956131,
0.09050823003053665,
-26.7467041015625
],
[
0.053198911249637604,
-0.1700599044561386,
27.980201721191406
],
[
-0.034884531050920486,
0.056181520223617554,
-26.947214126586914
]
] |
[
[
207.56704711914062,
0.0009389999904669821,
-0.08086699992418289
],
[
0.0009389999904669821,
207.56468200683594,
-0.04633599892258644
],
[
-0.08086699992418289,
-0.04633599892258644,
436.53717041015625
]
] | true
| null | null | null | null | null | 27.980769
| 27.150507
| null |
CO_6749676211816654503269589
|
6749676211816654503269589081528372713095264667443666630550320109873454148898732119087101565813826166568582883956702184927939592721246103357342605110079005
|
7824966788771542753280346418664211440133418032827780035633015322627156060604777417914221559800865911489666795629586087750494302039074732965963809798114746
|
[
[
6.335236072540283,
0,
0
],
[
0,
6.335236072540283,
0
],
[
0,
0,
4.434665203094482
]
] |
[
[
6.335065841674805,
0.0028929999098181725,
0.10111799836158752
],
[
0.004327000118792057,
6.3325347900390625,
3.059009075164795
],
[
6.33070707321167,
3.1730010509490967,
0.10525599867105484
],
[
6.334552764892578,
3.170454978942871,
3.0617001056671143
],
[
3.168843984603882,
6.3329949378967285,
0.10150899738073349
],
[
3.1710269451141357,
0.004002999980002642,
3.057781934738159
],
[
3.169142007827759,
3.1694259643554688,
0.10368700325489044
],
[
3.1624350547790527,
3.1645541191101074,
3.0611190795898438
],
[
1.579949975013733,
1.5831990242004395,
1.691074013710022
],
[
1.5807850360870361,
1.5747599601745605,
0.21373499929904938
],
[
1.582556962966919,
4.749317169189453,
1.692868947982788
],
[
1.5877670049667358,
4.754086017608643,
0.2136559933423996
],
[
4.753492832183838,
1.5807520151138306,
1.6894409656524658
],
[
4.753623962402344,
1.5825560092926025,
0.21263499557971954
],
[
4.754859924316406,
4.748838901519775,
1.6918330192565918
],
[
4.747986793518066,
4.758516788482666,
0.21633000671863556
]
] |
[
true,
true,
true
] |
Mo16
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter1_0_mp-129_elastic_B222_dist03_5_2"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6994/MD_1218455025909496628366994.json
| null |
{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1041826766567903209683831
|
10418267665679032096838314004664342257517035461108765175569897427873143197903088749579087127101479059022710687308712251646516218462632780046879734681532219
| 2025-04-16T21:38:17
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -107.18486
|
[
[
6.852731227874756,
4.740311622619629,
2.157527446746826
],
[
0.6740012168884277,
-3.78967547416687,
0.6418728232383728
],
[
1.2173973321914673,
-1.9818834066390991,
0.2110157459974289
],
[
0.7167127132415771,
1.672764539718628,
-0.37026703357696533
],
[
0.63471519947052,
0.32406917214393616,
0.6328099370002747
],
[
0.8651224374771118,
3.1116912364959717,
-2.05621600151062
],
[
-0.43724900484085083,
-1.6381514072418213,
-2.5474557876586914
],
[
0.08809764683246613,
-1.0949064493179321,
-0.01284060999751091
],
[
-0.43123966455459595,
2.522674083709717,
0.07274036109447479
],
[
-0.6503057479858398,
0.9390650391578674,
0.31240028142929077
],
[
-1.1020888090133667,
1.3754246234893799,
-2.210693120956421
],
[
-0.5566191673278809,
0.029976850375533104,
1.0152695178985596
],
[
-1.4691414833068848,
0.2893325090408325,
1.2088170051574707
],
[
-0.16014248132705688,
1.9386411905288696,
4.390501499176025
],
[
-4.360890865325928,
-4.915611267089844,
-0.3934069275856018
],
[
-2.5662145614624023,
3.7919554710388184,
3.3106749057769775
],
[
0.6851497292518616,
-7.315648555755615,
-6.362905502319336
]
] |
[
[
316.30084228515625,
6.861574172973633,
8.190166473388672
],
[
6.861574172973633,
317.5940246582031,
18.192340850830078
],
[
8.190166473388672,
18.192340850830078,
325.9733581542969
]
] | true
| null | null | null | null | null | 9.71981
| 3.650126
| null |
CO_3209401402804976346967866
|
3209401402804976346967866955981894739934627047557422692808902410049352523668151763571131882132665569117181793871397036240007978633288187805471607926025590
|
3557487955881569752374213507833973380159011260923974892661963503711634859936915482745574838022046112812123648320971807175982075574007008295604630140593916
|
[
[
5.519999980926514,
0,
0
],
[
0,
5.519999980926514,
0
],
[
0,
0,
5.519999980926514
]
] |
[
[
1.4221279621124268,
1.3962069749832153,
1.585541009902954
],
[
2.7061920166015625,
0.08690699934959412,
5.48326301574707
],
[
3.934084892272949,
1.5456299781799316,
1.4364919662475586
],
[
5.4659810066223145,
2.735291004180908,
5.480669975280762
],
[
1.370162010192871,
4.060328960418701,
1.2957780361175537
],
[
2.6910409927368164,
2.6936049461364746,
5.515739917755127
],
[
4.11110782623291,
4.240616798400879,
1.3840889930725098
],
[
5.475975036621094,
0.004608999937772751,
2.8069379329681396
],
[
1.4419440031051636,
1.2802369594573975,
4.08646297454834
],
[
2.8007469177246094,
5.441606044769287,
2.7271130084991455
],
[
4.140617847442627,
1.3899120092391968,
4.2080278396606445
],
[
5.508925914764404,
2.774195909500122,
2.7439420223236084
],
[
1.5730390548706055,
3.971388101577759,
3.989720106124878
],
[
2.8156089782714844,
2.7312099933624268,
2.6471140384674072
],
[
4.086727142333984,
4.1330180168151855,
4.081389904022217
],
[
0.23153799772262573,
0.5631830096244812,
0.7138820290565491
],
[
5.424180030822754,
5.112054824829102,
5.013836860656738
]
] |
[
true,
true,
true
] |
Mo17
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 17
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T3000_0_mp-129_interstitials_BCC2_db100_1"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6994/MD_1218455025909496628366994.json
| null |
{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1040269622768734822375798
|
10402696227687348223757987398624333719783919668828152420204553971402067520780999035932387826661545090120100643409858334108716363799554790307088013954233251
| 2025-04-16T17:49:49
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -108.709007
|
[
[
-0.8171278834342957,
-0.47295138239860535,
-0.5778875946998596
],
[
0.006879989989101887,
-0.2674415111541748,
0.28065070509910583
],
[
-2.2597758769989014,
0.35683074593544006,
0.5979436039924622
],
[
2.404590368270874,
-0.5488326549530029,
-0.7067059278488159
],
[
0.5501132011413574,
-2.1632931232452393,
0.6295673847198486
],
[
-0.5329020619392395,
2.6695823669433594,
-0.661246120929718
],
[
-2.409478187561035,
-2.074767827987671,
3.227407693862915
],
[
2.437891721725464,
2.5240671634674072,
-4.313477039337158
],
[
0.9463911056518555,
0.8506666421890259,
-2.204754114151001
],
[
-0.7458798289299011,
-0.6413576602935791,
2.0647764205932617
],
[
-2.88785982131958,
3.7762610912323,
-2.362654447555542
],
[
2.684725761413574,
-4.375777721405029,
2.6626739501953125
],
[
3.7838096618652344,
-2.7710206508636475,
-2.4723711013793945
],
[
-3.074617624282837,
2.496480703353882,
2.4601612091064453
],
[
-3.109537363052368,
-2.8467979431152344,
-2.550884485244751
],
[
2.3338027000427246,
3.096421003341675,
3.4254963397979736
],
[
0.6888916492462158,
0.39185041189193726,
0.5011560916900635
]
] |
[
[
319.05694580078125,
13.089712142944336,
12.934714317321777
],
[
13.089712142944336,
319.8385925292969,
12.909751892089844
],
[
12.934714317321777,
12.909751892089844,
319.1703186035156
]
] | true
| null | null | null | null | null | 5.783167
| 3.444978
| null |
CO_1302427744840324423176908
|
13024277448403244231769087546312129445179166856248931691300552240686908681480384872695706515702542157951417732786196007467550281630281577921088228109235731
|
9863556079085891958956052028349180570295813177403234187857087629550388428170686579515805501312474319471711926232522548822871782599050885770897399275267760
|
[
[
5.519999980926514,
0,
0
],
[
0,
5.519999980926514,
0
],
[
0,
0,
5.519999980926514
]
] |
[
[
5.181922912597656,
5.186946868896484,
5.197070121765137
],
[
1.7085820436477661,
1.7105679512023926,
1.7169959545135498
],
[
2.853564977645874,
5.504295825958252,
5.500854015350342
],
[
4.049164772033691,
1.394495964050293,
1.40175199508667
],
[
5.5011091232299805,
2.8453590869903564,
5.504917144775391
],
[
1.395867943763733,
4.046204090118408,
1.3992689847946167
],
[
2.820220947265625,
2.815886974334717,
5.448710918426514
],
[
4.079108238220215,
4.076641082763672,
1.4744189977645874
],
[
5.4974141120910645,
5.504151821136475,
2.84562611579895
],
[
1.404539942741394,
1.4000200033187866,
4.049938201904297
],
[
2.8312389850616455,
5.435131072998047,
2.8230700492858887
],
[
4.075991153717041,
1.4809490442276,
4.074409008026123
],
[
5.441719055175781,
2.8241159915924072,
2.817564010620117
],
[
1.4520610570907593,
4.0810041427612305,
4.0814738273620605
],
[
2.891918897628784,
2.8951470851898193,
2.8857269287109375
],
[
4.0206098556518555,
4.002222061157227,
4.000813961029053
],
[
0.6849660277366638,
0.686860978603363,
0.6673889756202698
]
] |
[
true,
true,
true
] |
Mo17
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 17
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T750_0_mp-129_interstitials_BCC2_crowdion_4"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6994/MD_1218455025909496628366994.json
| null |
{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1099992271244372075217701
|
10999922712443720752177019788354680037705693198158407361999375594968345725890380069374491942709198945164723315002595585569062883532312602117677494629440874
| 2025-04-16T15:45:17
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -336.204987
|
[
[
0.2464028000831604,
-0.4967767000198364,
-0.03141497075557709
],
[
-0.7542933225631714,
0.34120526909828186,
-0.3656785488128662
],
[
0.5565544962882996,
0.01290917955338955,
-0.5325078368186951
],
[
0.2782285511493683,
-0.06032377853989601,
-0.2554526925086975
],
[
-0.5157625675201416,
0.4729034900665283,
0.6193422675132751
],
[
-0.3061254620552063,
-0.9114917516708374,
-0.07067175209522247
],
[
-0.3832092583179474,
0.15214461088180542,
0.3033084571361542
],
[
0.7414162158966064,
0.6493750214576721,
-0.4204061031341553
],
[
0.6013426184654236,
-0.17140044271945953,
0.04230400174856186
],
[
0.44684988260269165,
0.6858671307563782,
-0.19761471450328827
],
[
0.3603685200214386,
-0.38387635350227356,
-0.04053999111056328
],
[
-0.7135415077209473,
-0.511995792388916,
0.042358461767435074
],
[
-0.36338427662849426,
0.23442448675632477,
0.1994021087884903
],
[
0.7210010290145874,
-0.06930909305810928,
-0.003207090077921748
],
[
-0.6041598916053772,
0.2703080177307129,
-0.14706967771053314
],
[
-0.3560153841972351,
-0.12536868453025818,
-0.39373159408569336
],
[
-0.08414828777313232,
0.021901249885559082,
0.15249115228652954
],
[
-0.4213201403617859,
0.433064341545105,
-0.22772778570652008
],
[
0.11838068068027496,
-0.1429513692855835,
0.13330012559890747
],
[
-0.8709142804145813,
0.44608592987060547,
0.0699966624379158
],
[
-0.15893195569515228,
-0.23983128368854523,
0.12964485585689545
],
[
1.1113276481628418,
-0.3205576241016388,
-0.34631043672561646
],
[
0.059779681265354156,
0.19189003109931946,
0.453499972820282
],
[
0.527093768119812,
-0.746353030204773,
0.40247827768325806
],
[
0.46291807293891907,
-0.17527644336223602,
0.27198174595832825
],
[
0.09647320210933685,
0.016279229894280434,
0.7777270078659058
],
[
0.15388073027133942,
-0.20831790566444397,
-0.23897145688533783
],
[
-0.08129765838384628,
0.12330818176269531,
-0.06435778737068176
],
[
-0.26608431339263916,
0.49908918142318726,
-0.18716230988502502
],
[
0.11796866357326508,
0.18186257779598236,
0.3615407347679138
],
[
-0.6660160422325134,
-0.018991919234395027,
-0.3663674592971802
],
[
-0.0547647699713707,
-0.14974795281887054,
-0.07024212926626205
]
] |
[
[
0.5372539758682251,
1.909337043762207,
-1.273826003074646
],
[
1.909337043762207,
5.553431034088135,
0.24635200202465057
],
[
-1.273826003074646,
0.24635200202465057,
0.4679050147533417
]
] | true
| null | null | null | null | null | 1.207368
| 0.633051
| null |
CO_3595767833564748947196401
|
3595767833564748947196401777878656519200400980251474302471817897708355888689337907384209725870780075857692087457777147321402603601847887799165535298377557
|
1510434399232756058916081541346482328867551352928964732545662706379322675684672011847370463256070218010227289369113812968048851396568857948276489039224241
|
[
[
2.765146017074585,
-4.789373874664307,
0
],
[
2.765146017074585,
4.789373874664307,
0
],
[
-5.783086776733398,
0,
19.27695655822754
]
] |
[
[
-3.0101730823516846,
-4.75147819519043,
19.2457332611084
],
[
0.058389998972415924,
-0.030590999871492386,
9.63808822631836
],
[
4.096199035644531,
-2.3233249187469482,
0.030720999464392662
],
[
-1.3859219551086426,
-2.3551180362701416,
9.663320541381836
],
[
-4.379471778869629,
-2.420720100402832,
19.263120651245117
],
[
-1.3336509466171265,
2.4413349628448486,
9.613489151000977
],
[
2.7876710891723633,
0.026333000510931015,
0.006014000158756971
],
[
-2.8212599754333496,
-0.03399199992418289,
9.66264533996582
],
[
-0.04150500148534775,
-0.012695999816060066,
4.811391830444336
],
[
-0.032919999212026596,
-0.11657799780368805,
14.464469909667969
],
[
1.3762539625167847,
2.3682661056518555,
4.846664905548096
],
[
-1.3275549411773682,
-2.362560987472534,
14.452431678771973
],
[
1.4149620532989502,
-2.433156967163086,
4.785184860229492
],
[
-1.3418430089950562,
2.3770949840545654,
14.455535888671875
],
[
2.811655044555664,
-0.027173999696969986,
4.806434154510498
],
[
-2.8033289909362793,
0.09037800133228302,
14.51090145111084
],
[
1.390861988067627,
-0.8291059732437134,
7.118202209472656
],
[
-4.151485919952393,
-0.8720809817314148,
16.923795700073242
],
[
-0.06778500229120255,
-3.2291269302368164,
7.243354797363281
],
[
-2.704679012298584,
1.5231839418411255,
16.91974639892578
],
[
-0.06161100044846535,
1.5718519687652588,
7.243001937866211
],
[
-2.7886838912963867,
-3.151139974594116,
16.865182876586914
],
[
-1.378175973892212,
-0.8479080200195312,
7.226618766784668
],
[
-1.4156780242919922,
-0.7493770122528076,
16.827186584472656
],
[
1.2933000326156616,
0.8584340214729309,
2.3770790100097656
],
[
1.4063869714736938,
0.8389520049095154,
11.986831665039062
],
[
2.792325973510742,
3.210792064666748,
2.4309298992156982
],
[
0.019076000899076462,
-1.5759299993515015,
12.0399169921875
],
[
2.7808120250701904,
-1.5839259624481201,
2.4333910942077637
],
[
-0.01767599955201149,
3.21144700050354,
12.071431159973145
],
[
4.155025005340576,
0.7869660258293152,
2.4322381019592285
],
[
-1.3554049730300903,
0.8222439885139465,
12.03624153137207
]
] |
[
true,
true,
true
] |
Mo32
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter1_4_mp-1066523_elastic_B222_dist03_11_4"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3732/MD_3822345200460885929033732.json
| null |
{"materials-project-id": "mp-1066523", "hash": "3822345200460885929033732018831922989850783407511352836251855659212757348074927520673720814350514086619187073101426284816541128616508798286383136872140662", "id": "MD_3822345200460885929033732"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1099911606659674194303475
|
10999116066596741943034754707500246348416172504338382563494839286116721824805471984650461361251924693805398648330713716407755606052067626808426892735401488
| 2025-04-16T16:29:25
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -154.318573
|
[
[
0.3394429087638855,
0.32951620221138,
3.960878849029541
],
[
-0.5895139575004578,
-0.28124216198921204,
0.03312455117702484
],
[
0.24360744655132294,
-0.8320395350456238,
1.252108097076416
],
[
0.7004994750022888,
0.3555567264556885,
-0.42116665840148926
],
[
-1.0217161178588867,
-0.037110649049282074,
2.0573890209198
],
[
1.025112509727478,
-2.4489974975585938,
0.7378493547439575
],
[
0.02653695084154606,
-0.0412067286670208,
0.12217631936073303
],
[
0.6252705454826355,
2.27034854888916,
0.3027029037475586
],
[
-0.9837855696678162,
0.9718309640884399,
-0.9286928772926331
],
[
1.8604884147644043,
0.6368878483772278,
-2.450615882873535
],
[
-0.22173748910427094,
-0.11406511068344116,
-1.0314840078353882
],
[
-0.14663439989089966,
0.45630019903182983,
-0.027795489877462387
],
[
0.2202000617980957,
0.515702486038208,
0.3459111154079437
],
[
-1.1959547996520996,
0.06882567703723907,
0.6520344018936157
],
[
-0.0687047615647316,
0.19147168099880219,
-0.9627755880355835
],
[
-0.8127966523170471,
-2.0418150424957275,
-3.641650915145874
]
] |
[
[
-32.387454986572266,
0.5731819868087769,
-1.378501057624817
],
[
0.5731819868087769,
-33.2608528137207,
0.15345799922943115
],
[
-1.378501057624817,
0.15345799922943115,
-34.5839729309082
]
] | true
| null | null | null | null | null | 4.253383
| 1.76409
| null |
CO_1265203113265982734523428
|
1265203113265982734523428058792596751214953903146106483478801771048655097372544567968436557500335059764940769770776052113840117870652435518019712194088809
|
11041205657131568809207281643638431527198558750077383520069330564137877936632558166306604612135585126472722663487919641626186851108551317673622585541079794
|
[
[
6.335236072540283,
0,
0
],
[
0,
6.335236072540283,
0
],
[
0,
0,
8.235807418823242
]
] |
[
[
0.11541300266981125,
0.1792069971561432,
7.289302825927734
],
[
6.31693696975708,
0.02944299951195717,
2.638024091720581
],
[
6.168686866760254,
3.9582951068878174,
7.737779140472412
],
[
6.243618011474609,
3.132082939147949,
3.9117980003356934
],
[
3.164560079574585,
5.953789234161377,
7.64021110534668
],
[
3.1360421180725098,
0.3984990119934082,
2.774419069290161
],
[
3.035088062286377,
3.3065989017486572,
7.888275146484375
],
[
2.631890058517456,
2.304698944091797,
3.413512945175171
],
[
1.6614090204238892,
1.4024629592895508,
1.0315409898757935
],
[
1.3227109909057617,
0.6393659710884094,
5.62004280090332
],
[
1.5664960145950317,
4.432331085205078,
1.6094080209732056
],
[
2.4987399578094482,
4.395524978637695,
5.036675930023193
],
[
4.728304862976074,
1.5996819734573364,
0.8421310186386108
],
[
5.265823841094971,
2.156661033630371,
5.207184791564941
],
[
4.5628461837768555,
4.578764915466309,
2.2998011112213135
],
[
4.598557949066162,
5.879246234893799,
6.014535903930664
]
] |
[
true,
true,
true
] |
Mo16
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T3000_0_mp-129_elastic_B222_dist03_4_6"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6994/MD_1218455025909496628366994.json
| null |
{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1040381139285494365945062
|
10403811392854943659450622920035057261074025407200595278268693695447247259213835601189454734275617574951476340817332048887336388931398580696209934230902648
| 2025-04-17T18:26:41
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -329.095917
|
[
[
0.11555548012256622,
-0.011090509593486786,
0.8957917094230652
],
[
0.38592198491096497,
0.6892075538635254,
-0.7138463258743286
],
[
0.8169887661933899,
0.8129624724388123,
-0.6529098749160767
],
[
0.8668859004974365,
0.19118420779705048,
0.6065286993980408
],
[
-0.5071254968643188,
0.8464607000350952,
0.25873446464538574
],
[
-1.4238097667694092,
-0.41721639037132263,
0.013575569726526737
],
[
-0.5442736148834229,
-0.41281551122665405,
0.011236350052058697
],
[
-0.34145981073379517,
0.31869715452194214,
-0.26369816064834595
],
[
0.7464097738265991,
1.0900236368179321,
0.36038896441459656
],
[
0.9256765246391296,
1.6280231475830078,
-0.5232535600662231
],
[
0.3434250056743622,
1.4963487386703491,
-0.11537650227546692
],
[
-0.02164275012910366,
0.398367315530777,
0.08209401369094849
],
[
-1.0679923295974731,
0.4806992709636688,
-0.5172720551490784
],
[
-1.0856138467788696,
-0.23137323558330536,
0.5237802863121033
],
[
-1.0387229919433594,
-0.18502886593341827,
0.47331178188323975
],
[
-0.04997175931930542,
-0.8155105710029602,
-0.7387750148773193
],
[
0.6560882925987244,
0.26035773754119873,
0.4440178871154785
],
[
0.8227697610855103,
1.2407346963882446,
-0.6457105875015259
],
[
1.0662215948104858,
0.1590605080127716,
-0.3685305714607239
],
[
-0.0039793699979782104,
0.6247645020484924,
0.021358830854296684
],
[
0.4860784411430359,
-0.615009069442749,
0.014795449562370777
],
[
0.2707085609436035,
-1.10964035987854,
0.11185181140899658
],
[
-0.8149325847625732,
-0.8704414367675781,
0.3486303389072418
],
[
-0.8026831150054932,
-0.5536535978317261,
0.09000103175640106
],
[
1.3222392797470093,
-0.18761080503463745,
0.1402711570262909
],
[
0.4476187229156494,
-0.5810231566429138,
0.38533815741539
],
[
-0.12072671949863434,
-0.9112589359283447,
0.5125240087509155
],
[
0.9919710159301758,
0.03712024167180061,
-0.31669843196868896
],
[
-0.7380052804946899,
-0.7946321964263916,
-0.28304383158683777
],
[
0.1574409306049347,
-0.7376183271408081,
-0.07683095335960388
],
[
-0.5769374370574951,
-0.9778931140899658,
-0.12118411809206009
],
[
-1.2837239503860474,
-0.8622002601623535,
0.04285487160086632
]
] |
[
[
30.35237693786621,
9.87995719909668,
0.48448801040649414
],
[
9.87995719909668,
10.760858535766602,
0.1847279965877533
],
[
0.48448801040649414,
0.1847279965877533,
13.923921585083008
]
] | true
| null | null | null | null | null | 1.944513
| 1.103918
| null |
CO_7222040285977768658585350
|
7222040285977768658585350105658357616531866444676064377877720500262528135892204702461587266925830282932514499867828130584970164298238652534125814894349689
|
6739715348426354098058379023759943106615717993827425169441618948083758497295213485546574137156291838906825229140269744271248183481978313682651720816026019
|
[
[
8.023971557617188,
2.4071919918060303,
0
],
[
0,
8.023971557617188,
0
],
[
0,
0,
8.023971557617188
]
] |
[
[
0.056373000144958496,
0.08076900243759155,
7.988925933837891
],
[
0.1439100056886673,
8.003963470458984,
4.004687786102295
],
[
7.995221138000488,
6.55896520614624,
0.04311700165271759
],
[
0.04800799861550331,
4.095262050628662,
4.06076192855835
],
[
4.031716823577881,
7.9872050285339355,
8.003317832946777
],
[
4.062887191772461,
8.094869613647461,
3.9737050533294678
],
[
4.033154010772705,
4.043262004852295,
0.009665999561548233
],
[
3.9064979553222656,
3.955857038497925,
4.048964977264404
],
[
8.009868621826172,
4.4278998374938965,
1.9988980293273926
],
[
0.0016070000128820539,
1.8642799854278564,
6.023680210113525
],
[
0.034942999482154846,
6.020734786987305,
2.045881986618042
],
[
0.13156700134277344,
6.095537185668945,
6.011847019195557
],
[
4.0407819747924805,
1.9484050273895264,
1.9458210468292236
],
[
4.045731067657471,
1.9747819900512695,
6.0207672119140625
],
[
4.065103054046631,
5.969206809997559,
1.9938260316848755
],
[
3.945842981338501,
6.147893905639648,
6.094544887542725
],
[
2.037022113800049,
7.982964038848877,
1.839818000793457
],
[
2.02207088470459,
7.924129009246826,
6.097599029541016
],
[
1.923596978187561,
3.960784912109375,
2.0236198902130127
],
[
2.1127960681915283,
3.9044671058654785,
6.096959114074707
],
[
5.887317180633545,
7.960702896118164,
2.026832103729248
],
[
5.934292793273926,
8.056832313537598,
6.017509937286377
],
[
5.9695258140563965,
3.902582883834839,
2.004417896270752
],
[
5.908973217010498,
4.06504487991333,
5.953149795532227
],
[
1.891355037689209,
2.100172996520996,
7.973413944244385
],
[
2.0562400817871094,
2.0636351108551025,
3.91575288772583
],
[
2.057358980178833,
6.039772033691406,
0.03956500068306923
],
[
2.057995080947876,
6.051821231842041,
3.996079921722412
],
[
5.991964817047119,
1.990399956703186,
0.033946000039577484
],
[
5.9488420486450195,
2.003227949142456,
4.043068885803223
],
[
5.983670234680176,
5.969689846038818,
0.034683000296354294
],
[
5.999372959136963,
6.024731159210205,
3.9947509765625
]
] |
[
true,
true,
true
] |
Mo32
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T750_3_mp-8637_elastic_B222_dist03_6_7"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/2513/MD_6966233607090115772682513.json
| null |
{"materials-project-id": "mp-8637", "hash": "6966233607090115772682513866328493864257802604788524296728866462601494288840305587996997246366084672544881309975060598897334822454883723648657276032455554", "id": "MD_6966233607090115772682513"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_5447640519096658321198666
|
5447640519096658321198666492895931938050174474643138961231306086472400120881337826584231392325862115800610476412161730810928070882546758258394059915804698
| 2025-04-16T21:22:14
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -68.214241
|
[
[
0.6426312923431396,
-1.5245742797851562,
-0.443962037563324
],
[
-0.8270955085754395,
0.9356576204299927,
1.913607120513916
],
[
2.1363565921783447,
2.592428684234619,
-0.9501693844795227
],
[
-0.8965321183204651,
0.7664669752120972,
-0.48378875851631165
],
[
2.4776270389556885,
-4.070390701293945,
0.958765983581543
],
[
-2.177536964416504,
2.217930793762207,
-1.8029506206512451
],
[
0.9613528847694397,
-0.8851600885391235,
1.3964104652404785
],
[
-2.3168230056762695,
-0.032342370599508286,
-0.5879401564598083
]
] |
[
[
104.00410461425781,
-3.4852468967437744,
1.3711140155792236
],
[
-3.4852468967437744,
63.511695861816406,
4.671533107757568
],
[
1.3711140155792236,
4.671533107757568,
79.95817565917969
]
] | true
| null | null | null | null | null | 4.860653
| 2.690111
| null |
CO_3193989100644681681404353
|
319398910064468168140435327133412216001584920067713265528899630118537553277768046258261506437391598129952302023385309389260328424673206474072457566588395
|
760861020751053976023966924753721375149027950232462177250308896403990902440878804415504587579109016316527676092992516106211278190773690157068356298348143
|
[
[
3.6304590702056885,
0,
0
],
[
0,
5.186369895935059,
0
],
[
0,
0,
5.186369895935059
]
] |
[
[
3.592344045639038,
0.853003978729248,
4.40349817276001
],
[
1.7670389413833618,
4.558380126953125,
2.2285211086273193
],
[
1.4315840005874634,
3.6601219177246094,
4.8309550285339355
],
[
3.578562021255493,
3.3738551139831543,
3.3409929275512695
],
[
3.2335519790649414,
4.01115083694458,
0.7523599863052368
],
[
0.21070599555969238,
0.8268749713897705,
2.0617051124572754
],
[
1.8308130502700806,
1.4112939834594727,
0.32663899660110474
],
[
1.9890589714050293,
2.0507988929748535,
2.8008100986480713
]
] |
[
true,
true,
true
] |
Mo8
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T3000_7_sc_elastic_B222_dist03_1_14"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_5448244314576856538717486
|
5448244314576856538717486994244083775607705025248594561753745411837241463073617422608521341536318397085154881285730768782996710962207930931936088746824069
| 2025-04-16T18:33:20
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -79.273918
|
[
[
-0.4692022204399109,
0.33930864930152893,
-0.01659560017287731
],
[
-0.38747498393058777,
-0.0714099109172821,
-0.2983177900314331
],
[
-0.05996726080775261,
-0.20074766874313354,
0.31182578206062317
],
[
-0.8260771632194519,
-0.39415720105171204,
0.2778434753417969
],
[
0.27377060055732727,
0.23524357378482819,
-0.24563494324684143
],
[
0.6197900772094727,
-0.18467013537883759,
-0.2133062481880188
],
[
0.05999042093753815,
-0.23067709803581238,
0.19522008299827576
],
[
0.7893796563148499,
0.5071411728858948,
-0.011042390018701553
]
] |
[
[
-2.012140989303589,
-0.8439480066299438,
-0.03206599876284599
],
[
-0.8439480066299438,
-1.7043360471725464,
-0.07133699953556061
],
[
-0.03206599876284599,
-0.07133699953556061,
-4.93176794052124
]
] | true
| null | null | null | null | null | 0.956536
| 0.59621
| null |
CO_3152381411104374679066328
|
3152381411104374679066328573160019682089277192435048152977936799976265306056662046725398363323492875739333122242401158619606703729150122429850293754405502
|
9060815283988018733145579285114467026585518864262859398967289342612459015521850779213934989226220592663868492748198492309530447583767051391340630368631125
|
[
[
5.186369895935059,
-1.5559109449386597,
0
],
[
0,
5.186369895935059,
0
],
[
0,
0,
5.186369895935059
]
] |
[
[
5.1756911277771,
-1.5269349813461304,
5.147095203399658
],
[
0.05554100126028061,
5.1266608238220215,
2.589509963989258
],
[
5.1054768562316895,
1.1003860235214233,
0.03910600021481514
],
[
5.160464763641357,
1.0615750551223755,
2.621980905532837
],
[
2.624519109725952,
-0.05026699975132942,
5.1634721755981445
],
[
2.6581270694732666,
0.041847001761198044,
2.5591421127319336
],
[
2.6239850521087646,
2.6040730476379395,
0.004435999784618616
],
[
2.5280449390411377,
2.5340371131896973,
2.6207380294799805
]
] |
[
true,
true,
true
] |
Mo8
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter1_7_sc_elastic_B222_dist03_7_0",
"Mo_iter_all_Mo_iter0_T750_7_sc_elastic_B222_dist03_7_10"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_5448985337349260740944989
|
5448985337349260740944989474238528064041117838340347527790929356127476105843667282798819912226545502891571186420947789718300147111265840849565696765773139
| 2025-04-16T18:43:29
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -172.005249
|
[
[
-1.240361213684082,
-0.8096652626991272,
2.081836700439453
],
[
-2.6141512393951416,
2.038515329360962,
1.056080937385559
],
[
2.1525087356567383,
-0.06946691125631332,
0.4498237669467926
],
[
0.5960149765014648,
-0.6887973546981812,
-0.9874998331069946
],
[
-1.0684542655944824,
-0.45503321290016174,
0.8181237578392029
],
[
-2.208595037460327,
-1.6172271966934204,
0.14701645076274872
],
[
-0.5434877872467041,
0.30345621705055237,
-0.8066060543060303
],
[
0.8567708134651184,
-1.2674756050109863,
-0.27849045395851135
],
[
0.47675392031669617,
0.32883524894714355,
-0.4349423944950104
],
[
0.5607651472091675,
0.6438597440719604,
-1.3269920349121094
],
[
1.3302631378173828,
1.3202413320541382,
-0.33493342995643616
],
[
0.5359480977058411,
-0.966430127620697,
-1.0567481517791748
],
[
-3.955630302429199,
0.28696998953819275,
1.1837772130966187
],
[
0.4083366096019745,
1.1259379386901855,
0.281196653842926
],
[
-1.5270236730575562,
0.6507758498191833,
-0.29352858662605286
],
[
2.8175618648529053,
-0.5122094750404358,
-3.2130069732666016
],
[
3.4230051040649414,
-0.3123737573623657,
2.715059995651245
]
] |
[
[
46.23691940307617,
1.8651829957962036,
2.298799991607666
],
[
1.8651829957962036,
35.442752838134766,
5.533233165740967
],
[
2.298799991607666,
5.533233165740967,
37.27592849731445
]
] | true
| null | null | null | null | null | 4.380193
| 2.222808
| null |
CO_6684092542900039170206314
|
6684092542900039170206314704876829766405449043107829633649091627424033972593093866569900296233845096504464194545372210631835661850049840836131569233239012
|
11023918686113059313463256274292214860624449370556246430294364066969702488880990176908803117971603489029144554929041400424324935496926031875436953259260496
|
[
[
6.399748802185059,
0,
0
],
[
0,
6.399748802185059,
0
],
[
0,
0,
6.399748802185059
]
] |
[
[
1.7542860507965088,
1.9966919422149658,
1.4788899421691895
],
[
3.696708917617798,
0.19735999405384064,
0.28807398676872253
],
[
6.049449920654297,
0.44686099886894226,
0.11668600142002106
],
[
6.381082057952881,
3.7628719806671143,
0.378262996673584
],
[
0.05741399899125099,
6.272561073303223,
2.649940013885498
],
[
3.4505889415740967,
3.666675090789795,
0.20460300147533417
],
[
5.003459930419922,
2.0931808948516846,
1.9815210103988647
],
[
0.0654589980840683,
1.6205439567565918,
4.1440839767456055
],
[
1.841317057609558,
1.9204399585723877,
5.540067195892334
],
[
3.0697929859161377,
0.28352299332618713,
3.382930040359497
],
[
4.266823768615723,
1.9025880098342896,
4.9064860343933105
],
[
1.711529016494751,
5.227660179138184,
1.5928380489349365
],
[
2.025995969772339,
5.243802070617676,
4.918324947357178
],
[
2.8813369274139404,
3.224484920501709,
3.225529909133911
],
[
0.36643901467323303,
3.847759962081909,
3.5737850666046143
],
[
4.6849188804626465,
5.037511825561523,
5.0967559814453125
],
[
4.3992509841918945,
4.961337089538574,
1.8273379802703857
]
] |
[
true,
true,
true
] |
Mo17
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 17
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter2_0_mp-129_interstitials_BCC2_db111_2000_4"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/7779/MD_2752402640170085491037779.json
| null |
{"materials-project-id": "mp-129", "temperature": 2000, "hash": "2752402640170085491037779625583173432485640205549257074432955249789210333243706007248538934342899300701005104319381149233012168703666164255726158527965535", "id": "MD_2752402640170085491037779"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_5451192626930526054020707
|
5451192626930526054020707296654926868928734941865863083904094165286532400245628740126901649239563512402184542560037697737874431193077328424764865562388770
| 2025-04-16T16:00:44
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -160.390198
|
[
[
0.3682425916194916,
-0.5373736619949341,
-0.22641849517822266
],
[
0.38097038865089417,
-0.31864839792251587,
-0.02406320907175541
],
[
0.8512290716171265,
0.6758537292480469,
-0.2256009429693222
],
[
0.6876491904258728,
-0.08677677810192108,
0.14408211410045624
],
[
1.3943710327148438,
-1.158650517463684,
-0.014305049553513527
],
[
0.24079033732414246,
0.2263711541891098,
-0.27628442645072937
],
[
0.5492485165596008,
0.6703125834465027,
0.0816701278090477
],
[
-0.6823592782020569,
-0.2751159071922302,
-0.4652535617351532
],
[
-0.17701466381549835,
0.26165419816970825,
-0.025082670152187347
],
[
-0.6428792476654053,
-0.620740532875061,
0.6636513471603394
],
[
-1.0944207906723022,
0.12855960428714752,
0.6782535910606384
],
[
-0.5023125410079956,
0.9620611667633057,
-0.6192106604576111
],
[
-0.6670432090759277,
0.2964799106121063,
-0.0602809302508831
],
[
0.6003549098968506,
-0.4698057472705841,
0.5454508662223816
],
[
-0.08989553153514862,
0.14454016089439392,
-0.4110048711299896
],
[
-1.2169607877731323,
0.10129547119140625,
0.23444071412086487
]
] |
[
[
-46.869632720947266,
0.0670429989695549,
-0.0749489963054657
],
[
0.0670429989695549,
-39.77809524536133,
-1.0406149625778198
],
[
-0.0749489963054657,
-1.0406149625778198,
-39.33211135864258
]
] | true
| null | null | null | null | null | 1.812994
| 0.895078
| null |
CO_6467725146943916446212645
|
6467725146943916446212645313929937012350254496763160558840129592052799725985921583873682493486177377112573889914259260094590082024903674699890524523903987
|
6662783200620027753069209472017287661712180824502601073932647624504171105054166261356500427028885752317776224163742336985382483429500835371358210584377296
|
[
[
8.235807418823242,
0,
0
],
[
0,
6.335236072540283,
0
],
[
0,
0,
6.335236072540283
]
] |
[
[
8.067900657653809,
0.18037399649620056,
6.261555194854736
],
[
0.03331800177693367,
0.034556999802589417,
3.1488630771636963
],
[
7.8653740882873535,
3.727350950241089,
0.25823500752449036
],
[
8.12813663482666,
3.2827699184417725,
3.3786211013793945
],
[
3.0348730087280273,
0.06647499650716782,
0.031543001532554626
],
[
3.281013011932373,
6.258275985717773,
3.2035880088806152
],
[
3.2763359546661377,
3.063260078430176,
0.004114000126719475
],
[
3.4514970779418945,
3.1755781173706055,
3.197896957397461
],
[
1.3814599514007568,
1.4262189865112305,
1.5371969938278198
],
[
1.52695894241333,
1.617326021194458,
4.577788829803467
],
[
1.654647946357727,
4.620988845825195,
1.5576850175857544
],
[
1.4405889511108398,
4.594629764556885,
4.853147983551025
],
[
4.844933032989502,
1.4171390533447266,
1.3594499826431274
],
[
4.741426944732666,
1.5097739696502686,
4.411403179168701
],
[
4.945464134216309,
4.347973823547363,
1.5409369468688965
],
[
5.044908046722412,
5.023959159851074,
5.024627208709717
]
] |
[
true,
true,
true
] |
Mo16
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T750_0_mp-129_elastic_B222_dist03_0_11"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6994/MD_1218455025909496628366994.json
| null |
{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_5434697757524959160499468
|
5434697757524959160499468084927145048602739279206811368806699450537519474489357117501111329558280980887753202539203509074076277909371248891081657685691628
| 2025-04-16T20:58:52
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -316.02533
|
[
[
-1.016260027885437,
0.09561131149530411,
0.4272278845310211
],
[
-0.009987300261855125,
0.4809313416481018,
-0.3747485876083374
],
[
0.16229264438152313,
0.5629326105117798,
0.19134582579135895
],
[
0.3233487904071808,
0.4505636990070343,
0.040188200771808624
],
[
-0.0179984699934721,
0.9529373049736023,
0.4511961340904236
],
[
-1.0407845973968506,
-0.342643141746521,
0.028152110055088997
],
[
0.08192017674446106,
-0.4898425340652466,
0.07242857664823532
],
[
0.3258199095726013,
0.730615496635437,
-0.3248859941959381
],
[
-0.07771279662847519,
-0.09007006138563156,
0.03322584182024002
],
[
0.529051661491394,
-0.308776319026947,
-0.28958791494369507
],
[
-0.22435007989406586,
-0.5974539518356323,
-0.018325410783290863
],
[
-0.5733259916305542,
-0.8886270523071289,
-0.024229569360613823
],
[
-0.6394413113594055,
0.6948690414428711,
-0.6367237567901611
],
[
-0.4414753019809723,
-0.37449073791503906,
0.7496939897537231
],
[
-0.45950448513031006,
-0.2733755111694336,
0.506916344165802
],
[
0.5778423547744751,
-1.0004441738128662,
-0.9794158339500427
],
[
-0.03372874855995178,
0.41642096638679504,
0.3190089762210846
],
[
0.3734007477760315,
1.6855705976486206,
-0.7407161593437195
],
[
0.7795795202255249,
0.23261916637420654,
-0.4214778542518616
],
[
-0.7297934293746948,
0.617082953453064,
-0.27044954895973206
],
[
0.6968171000480652,
-0.4993973970413208,
-0.06649280339479446
],
[
0.4579773545265198,
-0.1488633006811142,
-0.3058980703353882
],
[
-0.018767310306429863,
-0.2959391474723816,
-0.02492371015250683
],
[
-0.26622122526168823,
0.5001559257507324,
-0.4412260353565216
],
[
0.770383358001709,
-0.07920754700899124,
0.4391373097896576
],
[
-0.32632976770401,
-0.9534589648246765,
0.5472162365913391
],
[
-0.6820580363273621,
-1.3058879375457764,
0.6562824249267578
],
[
0.4813382923603058,
-0.2814466655254364,
-0.33508652448654175
],
[
0.3473374843597412,
0.580132007598877,
0.08443666994571686
],
[
0.5490611791610718,
0.5608122944831848,
0.3483724296092987
],
[
0.43870899081230164,
-0.29176902770996094,
0.09813664108514786
],
[
-0.337056428194046,
-0.33982181549072266,
0.26116088032722473
]
] |
[
[
-26.782455444335938,
0.41292300820350647,
-0.16287599503993988
],
[
0.41292300820350647,
-51.371768951416016,
-0.9869049787521362
],
[
-0.16287599503993988,
-0.9869049787521362,
-52.32618713378906
]
] | true
| null | null | null | null | null | 1.878626
| 0.841281
| null |
CO_3678162889381118731683532
|
367816288938111873168353223549333902662538407539559571645315329352913692751464772738863437720336103879982652149919507159145650472923102301305543397949307
|
3286933642067826195362281189945613308776146654152810219620118363454718733571153757146526241706771861279876695999762747767202199978325535941318938559767771
|
[
[
10.431163787841797,
0,
0
],
[
0,
8.023971557617188,
0
],
[
0,
0,
8.023971557617188
]
] |
[
[
10.425932884216309,
0.10505399852991104,
7.951582908630371
],
[
0.14694400131702423,
7.96107816696167,
4.0146870613098145
],
[
10.313065528869629,
4.190785884857178,
0.08699300140142441
],
[
0.0023900000378489494,
4.116428852081299,
4.072086811065674
],
[
4.061478137969971,
7.990734100341797,
8.000946998596191
],
[
4.09156608581543,
0.10754399746656418,
3.9560720920562744
],
[
4.0672831535339355,
4.057294845581055,
0.01732799969613552
],
[
3.8800899982452393,
3.9515130519866943,
4.065295219421387
],
[
10.332077980041504,
1.9806900024414062,
1.9861700534820557
],
[
10.363006591796875,
1.7089329957962036,
6.031303882598877
],
[
10.408034324645996,
5.939380168914795,
2.0736989974975586
],
[
0.12815000116825104,
6.082752227783203,
6.003547191619873
],
[
4.067316055297852,
1.9285149574279785,
1.9071760177612305
],
[
4.080883026123047,
1.9528260231018066,
6.032590866088867
],
[
4.109286785125732,
5.941959857940674,
1.9962719678878784
],
[
3.9402949810028076,
6.199526786804199,
6.113649845123291
],
[
2.0339701175689697,
7.968719005584717,
1.7644460201263428
],
[
2.0135838985443115,
7.897971153259277,
6.1251678466796875
],
[
1.8705259561538696,
3.939987897872925,
2.022723913192749
],
[
2.1357359886169434,
3.855994939804077,
6.129477024078369
],
[
5.890896797180176,
7.9586591720581055,
2.034830093383789
],
[
5.959150791168213,
0.09638900309801102,
6.008425235748291
],
[
6.023484230041504,
3.888050079345703,
1.99698805809021
],
[
5.923520088195801,
4.146334171295166,
5.907351970672607
],
[
1.8216569423675537,
2.1421549320220947,
7.956669807434082
],
[
2.0537900924682617,
2.0665431022644043,
3.87744402885437
],
[
2.0571908950805664,
6.022952079772949,
0.0670899972319603
],
[
2.0698609352111816,
6.055487155914307,
3.9840118885040283
],
[
6.064369201660156,
2.042696952819824,
0.057020001113414764
],
[
5.987170219421387,
2.061305046081543,
4.069128036499023
],
[
6.049889087677002,
5.982874870300293,
0.05650100111961365
],
[
6.070888042449951,
6.0663909912109375,
3.992906093597412
]
] |
[
true,
true,
true
] |
Mo32
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T750_3_mp-8637_elastic_B222_dist03_0_0"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/2513/MD_6966233607090115772682513.json
| null |
{"materials-project-id": "mp-8637", "hash": "6966233607090115772682513866328493864257802604788524296728866462601494288840305587996997246366084672544881309975060598897334822454883723648657276032455554", "id": "MD_6966233607090115772682513"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_5456445735786610419634908
|
5456445735786610419634908179589091056297725348258759691963906875905405418440459151242250332689357630008216768585164254692153919448525868981480598968198494
| 2025-04-16T21:56:50
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -328.843231
|
[
[
0.7897608876228333,
-0.5005699992179871,
1.9186638593673706
],
[
-0.18492266535758972,
0.3617328703403473,
-0.6456354856491089
],
[
0.9464324116706848,
0.2356013059616089,
0.926928699016571
],
[
0.09337092936038971,
-0.5259630680084229,
-0.19979676604270935
],
[
0.9249503016471863,
0.5303227305412292,
0.7998878955841064
],
[
-0.8032259941101074,
-0.40246543288230896,
-0.3024093806743622
],
[
0.6880099177360535,
-0.32827648520469666,
0.7162336707115173
],
[
0.28639236092567444,
0.5595294237136841,
-0.701967179775238
],
[
0.13836868107318878,
-0.27092188596725464,
0.7449712753295898
],
[
-0.5103242993354797,
0.6706205010414124,
-1.1975598335266113
],
[
0.1261955052614212,
0.4485970139503479,
0.45390480756759644
],
[
-1.1358970403671265,
-0.5978617668151855,
-0.8581728339195251
],
[
-0.4985381066799164,
0.42568281292915344,
0.32598185539245605
],
[
-1.0442149639129639,
-0.2694984972476959,
-1.0181190967559814
],
[
-0.24020738899707794,
-0.27089032530784607,
0.738100528717041
],
[
-0.6585162878036499,
-0.5747129321098328,
-1.6315394639968872
],
[
0.01426244992762804,
0.357850581407547,
1.081390142440796
],
[
-0.846834659576416,
0.9820438623428345,
-1.9547683000564575
],
[
0.6348485350608826,
0.16129383444786072,
0.2048312872648239
],
[
-1.2536964416503906,
-0.06468696892261505,
-1.393459677696228
],
[
0.791148841381073,
0.057944729924201965,
0.31312355399131775
],
[
-0.6899710893630981,
-0.768865168094635,
-1.1354585886001587
],
[
-0.23227621614933014,
0.2119787484407425,
0.9657298922538757
],
[
-0.45587605237960815,
0.2066907435655594,
-0.5138312578201294
],
[
1.4070429801940918,
0.20364683866500854,
1.5077871084213257
],
[
-0.5140066146850586,
-0.5828444361686707,
-0.15407885611057281
],
[
0.7260144948959351,
-0.20598310232162476,
1.0949883460998535
],
[
0.3930538594722748,
-0.0537090003490448,
-0.5264949202537537
],
[
0.5845803022384644,
-0.12388712912797928,
0.43320000171661377
],
[
0.5073302388191223,
-0.07204631716012955,
-0.567237138748169
],
[
0.7185522317886353,
0.36644598841667175,
0.7469844818115234
],
[
-0.7017436623573303,
-0.16683876514434814,
-0.17240482568740845
]
] |
[
[
9.721914291381836,
-0.38536199927330017,
9.24598503112793
],
[
-0.38536199927330017,
10.396723747253418,
1.8241039514541626
],
[
9.24598503112793,
1.8241039514541626,
31.693920135498047
]
] | true
| null | null | null | null | null | 2.345775
| 1.149964
| null |
CO_1227035452102618745317266
|
12270354521026187453172662223268425591631013688469628059961111978818685972940309088067195597312609383645109727191266104701165106939627547017668225412525265
|
5706600374024149134808815983861840212363199058730870471035133045624592385036630668143941673716223134821603787164848209379548355340897058788857316481792857
|
[
[
8.023971557617188,
0,
0
],
[
0,
8.023971557617188,
0
],
[
2.4071919918060303,
0,
8.023971557617188
]
] |
[
[
0.027000999078154564,
0.04512900114059448,
0.004238999914377928
],
[
8.09726619720459,
7.987096786499023,
4.002968788146973
],
[
7.977962970733643,
4.100419998168945,
0.0748940035700798
],
[
8.017724990844727,
4.056921005249023,
4.036121845245361
],
[
4.060163974761963,
7.993539810180664,
0.013368000276386738
],
[
4.066730976104736,
0.05909299850463867,
3.9741220474243164
],
[
4.059372901916504,
4.0403361320495605,
0.037946999073028564
],
[
3.9401021003723145,
3.970649003982544,
4.032566070556641
],
[
7.972508907318115,
1.989490032196045,
2.0076780319213867
],
[
7.963955879211426,
1.8649829626083374,
5.9926958084106445
],
[
8.016507148742676,
5.9913010597229,
2.0489249229431152
],
[
8.07330322265625,
6.055836200714111,
5.978930950164795
],
[
4.051487922668457,
1.9607770442962646,
1.9718589782714844
],
[
4.036816120147705,
1.9828089475631714,
5.981119155883789
],
[
4.071682929992676,
5.9813761711120605,
2.002624988555908
],
[
3.9494330883026123,
6.12514591217041,
6.046810150146484
],
[
2.0178539752960205,
7.98877477645874,
1.8839119672775269
],
[
1.983847975730896,
7.938442230224609,
6.045565128326416
],
[
1.9284520149230957,
3.969618082046509,
2.0303590297698975
],
[
2.061147928237915,
3.920027017593384,
6.043511867523193
],
[
5.950265884399414,
7.995448112487793,
2.0306310653686523
],
[
5.964180946350098,
0.04781699925661087,
5.981630802154541
],
[
6.022779941558838,
3.951479911804199,
2.0133581161499023
],
[
5.958407878875732,
4.07742977142334,
5.9363298416137695
],
[
4.326383113861084,
2.081494092941284,
8.020232200622559
],
[
2.029258966445923,
2.0511679649353027,
3.926081895828247
],
[
2.057703971862793,
6.039150238037109,
0.06159299984574318
],
[
2.0311439037323,
6.042095184326172,
3.992737054824829
],
[
6.056581020355225,
2.0182690620422363,
0.05900000035762787
],
[
5.997486114501953,
2.027050018310547,
4.028250217437744
],
[
6.050107002258301,
6.007082939147949,
0.0609080009162426
],
[
6.045038223266602,
6.047276020050049,
3.990665912628174
]
] |
[
true,
true,
true
] |
Mo32
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T750_3_mp-8637_elastic_B222_dist03_10_1"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/2513/MD_6966233607090115772682513.json
| null |
{"materials-project-id": "mp-8637", "hash": "6966233607090115772682513866328493864257802604788524296728866462601494288840305587996997246366084672544881309975060598897334822454883723648657276032455554", "id": "MD_6966233607090115772682513"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_5458157609670623536723545
|
5458157609670623536723545012846845396468757848606857360020710513661352406417101097840568202305645121046674121571007135295295792345970768837971786937343017
| 2025-04-16T18:09:14
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -328.808868
|
[
[
-1.154376745223999,
0.12394578009843826,
0.39120304584503174
],
[
0.27416276931762695,
-0.810875654220581,
0.008304529823362827
],
[
-1.732629656791687,
-1.158682107925415,
1.1237173080444336
],
[
-0.4308584928512573,
-0.21185119450092316,
0.05338507145643234
],
[
-0.9120906591415405,
-0.3001413643360138,
0.22370679676532745
],
[
0.9658465385437012,
0.8692226409912109,
-0.11090546101331711
],
[
3.035416603088379,
-0.45298776030540466,
-1.231894612312317
],
[
-1.0115361213684082,
-1.3138995170593262,
-0.1589875966310501
],
[
0.45526522397994995,
-0.7009497284889221,
0.3537037670612335
],
[
-0.9403265714645386,
-0.6829726696014404,
-0.5186164975166321
],
[
0.41898009181022644,
1.5532324314117432,
-0.6083126664161682
],
[
1.3385273218154907,
-1.5055838823318481,
1.9078625440597534
],
[
-0.9725736379623413,
1.5419652462005615,
0.529512882232666
],
[
-0.9709330797195435,
1.4944417476654053,
-0.07430905848741531
],
[
-1.5148952007293701,
-1.4556221961975098,
-1.9023910760879517
],
[
-1.7294906377792358,
1.5471525192260742,
-0.14624300599098206
],
[
-2.309121608734131,
0.9298087954521179,
-1.5958267450332642
],
[
0.7754928469657898,
0.16148638725280762,
-0.21242274343967438
],
[
0.3281714618206024,
1.1282572746276855,
0.45763707160949707
],
[
1.644279956817627,
-1.524821400642395,
-1.4620065689086914
],
[
2.1123111248016357,
0.5406094789505005,
3.0043866634368896
],
[
-0.9060455560684204,
0.8844634294509888,
-1.0923048257827759
],
[
0.05951106175780296,
-0.3961620032787323,
1.335883617401123
],
[
1.1943309307098389,
1.1567977666854858,
0.5198251605033875
],
[
-0.21547642350196838,
-1.0341894626617432,
1.010999321937561
],
[
0.4890170395374298,
0.46834978461265564,
-1.3534505367279053
],
[
2.2925546169281006,
-1.105180025100708,
0.008566600270569324
],
[
-1.4364749193191528,
-0.8096043467521667,
0.7761241793632507
],
[
-1.7290050983428955,
0.5977699756622314,
-0.7553688287734985
],
[
1.06986665725708,
-1.6596043109893799,
-0.8914540410041809
],
[
0.38620153069496155,
0.9416027665138245,
-0.03410948067903519
],
[
1.1256654262542725,
1.1841521263122559,
0.44385725259780884
]
] |
[
[
30.58763313293457,
-8.100852012634277,
2.4267361164093018
],
[
-8.100852012634277,
43.06554412841797,
4.310393810272217
],
[
2.4267361164093018,
4.310393810272217,
61.91646957397461
]
] | true
| null | null | null | null | null | 3.712204
| 1.81711
| null |
CO_6343955285279562640208639
|
634395528527956264020863973359374650220881296545942295167030797061403324077365642429302442408447013030010329015699925680678022810225735749564203348777493
|
7560508636711255781205606257564276534814748600241504478316708080277346344478909381792156998338038238613416173298638995188805108773656175297829804211037693
|
[
[
2.8175859451293945,
-4.880201816558838,
0
],
[
2.8175859451293945,
4.880201816558838,
0
],
[
5.499421119689941,
0,
18.331401824951172
]
] |
[
[
8.274728775024414,
-4.210875034332275,
17.920021057128906
],
[
5.807717800140381,
0.1708119958639145,
8.764668464660645
],
[
9.831789016723633,
-1.4129170179367065,
18.033334732055664
],
[
4.33724308013916,
-2.2933030128479004,
9.335043907165527
],
[
1.6570689678192139,
-2.0585169792175293,
0.38461101055145264
],
[
4.328451156616211,
2.420907974243164,
8.961166381835938
],
[
2.098006010055542,
0.6145319938659668,
0.5874390006065369
],
[
3.179673910140991,
0.18076899647712708,
9.330060958862305
],
[
5.589315891265869,
-0.5615929961204529,
4.315730094909668
],
[
6.108841896057129,
-0.0749799981713295,
13.53612995147705
],
[
4.236130237579346,
-2.9969849586486816,
4.909078121185303
],
[
7.1812849044799805,
2.692142963409424,
13.40792179107666
],
[
4.420860767364502,
2.015069007873535,
4.1800007820129395
],
[
7.135894775390625,
-3.0840959548950195,
13.588312149047852
],
[
2.8971519470214844,
-0.14860300719738007,
4.853275775909424
],
[
8.338383674621582,
-0.1746789962053299,
14.372770309448242
],
[
3.980921983718872,
3.1980459690093994,
6.7835822105407715
],
[
6.979313850402832,
-1.1834720373153687,
16.34709358215332
],
[
4.824250221252441,
-4.180434226989746,
7.219810962677002
],
[
8.366434097290039,
1.5903409719467163,
16.7210693359375
],
[
4.55803918838501,
0.7212439775466919,
6.3253679275512695
],
[
6.0431928634643555,
1.5372730493545532,
15.689046859741211
],
[
3.719805955886841,
-1.6541509628295898,
6.981986045837402
],
[
7.219770908355713,
3.982222080230713,
15.698674201965332
],
[
3.888295888900757,
-3.6628000736236572,
2.468780040740967
],
[
7.458384990692139,
1.3864870071411133,
11.522913932800293
],
[
5.407859802246094,
-1.3669960498809814,
2.0472209453582764
],
[
6.303007125854492,
-1.0715630054473877,
11.021830558776855
],
[
2.8557889461517334,
-1.3585269451141357,
2.683729887008667
],
[
8.673945426940918,
-0.7809200286865234,
11.995086669921875
],
[
4.012698173522949,
0.8553270101547241,
2.123481035232544
],
[
4.704559803009033,
1.1497869491577148,
11.19318962097168
]
] |
[
true,
true,
true
] |
Mo32
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T3000_4_mp-1066523_elastic_B222_dist03_10_19"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3732/MD_3822345200460885929033732.json
| null |
{"materials-project-id": "mp-1066523", "hash": "3822345200460885929033732018831922989850783407511352836251855659212757348074927520673720814350514086619187073101426284816541128616508798286383136872140662", "id": "MD_3822345200460885929033732"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1101206138687904786631910
|
1101206138687904786631910092285336600658093181794225390139216850400558432274791753761764877713456033367727478165977874345291854377943207730944529541361255
| 2025-04-16T17:06:57
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -240.391891
|
[
[
-0.7073100209236145,
-0.43759801983833313,
-0.37001731991767883
],
[
-1.4040889739990234,
0.6029847264289856,
-0.008168370462954044
],
[
-0.7405078411102295,
0.8670660257339478,
2.1591262817382812
],
[
0.18737779557704926,
-0.06899876892566681,
1.5588246583938599
],
[
-1.1561306715011597,
0.5859933495521545,
-1.556260108947754
],
[
-0.24411165714263916,
-0.127064511179924,
-0.01001415029168129
],
[
1.1846591234207153,
0.3437854051589966,
1.8524163961410522
],
[
1.3167577981948853,
0.1678171008825302,
-0.26707836985588074
],
[
-0.8839390277862549,
-0.46468493342399597,
0.24732424318790436
],
[
-3.0884690284729004,
1.2126340866088867,
1.7043788433074951
],
[
-1.0667712688446045,
0.6061331629753113,
0.5146248936653137
],
[
-1.7653896808624268,
0.42578816413879395,
1.175192952156067
],
[
-0.1381724625825882,
0.9088171720504761,
0.8804431557655334
],
[
1.232851266860962,
-0.06493785977363586,
-0.8476452827453613
],
[
0.9285094738006592,
-0.14405421912670135,
-1.1734868288040161
],
[
2.737520694732666,
-0.5581483840942383,
0.9737887382507324
],
[
-2.3527636528015137,
2.1256844997406006,
-1.394020438194275
],
[
-1.918906331062317,
1.517978310585022,
0.9579610228538513
],
[
-3.8075077533721924,
2.6888351440429688,
0.007230089977383614
],
[
-3.618354082107544,
1.8005374670028687,
-0.713621199131012
],
[
4.16801643371582,
-0.3922753632068634,
0.8646261096000671
],
[
4.5410284996032715,
-0.8137583136558533,
-1.9584835767745972
],
[
2.56514835357666,
0.2239428162574768,
0.3739472031593323
],
[
2.3735125064849854,
1.6130940914154053,
-2.0392796993255615
],
[
-1.2159332036972046,
-0.9886957406997681,
-0.5212090015411377
],
[
-0.4518709182739258,
-2.6700375080108643,
-1.3413512706756592
],
[
4.14381217956543,
-0.011017270386219025,
-0.009993189945816994
],
[
3.50911545753479,
-1.0388706922531128,
-0.8948858976364136
],
[
-3.145111083984375,
-2.079329490661621,
0.08264634013175964
],
[
-3.5085349082946777,
-1.5632718801498413,
0.9794436693191528
],
[
1.7970713376998901,
-3.8182616233825684,
0.2950893044471741
],
[
0.5281504392623901,
-0.45023441314697266,
-1.521774411201477
]
] |
[
[
597.1609497070312,
-4.146879196166992,
-2.9941349029541016
],
[
-4.146879196166992,
375.68194580078125,
-2.8220999240875244
],
[
-2.9941349029541016,
-2.8220999240875244,
349.9744567871094
]
] | true
| null | null | null | null | null | 5.011866
| 2.634552
| null |
CO_1207574267978986045737544
|
12075742679789860457375446417084710212133207395261629096279290771157863358748059609787039091865674470121515629284471578645511386733375959746627877205413771
|
12811417701368243991750135707271093374491791611094891397268263614992568662384553194130459232143092733576245699131255742107911118474775684684065499435837028
|
[
[
1.972309947013855,
-4.880201816558838,
0
],
[
1.972309947013855,
4.880201816558838,
0
],
[
0,
0,
18.331401824951172
]
] |
[
[
0.5580170154571533,
0.056811001151800156,
18.109573364257812
],
[
0.5207579731941223,
-0.002598999999463558,
9.336017608642578
],
[
1.6827620267868042,
2.4461419582366943,
18.00217628479004
],
[
1.6978559494018555,
2.2727580070495605,
9.246719360351562
],
[
1.7022390365600586,
-2.4410929679870605,
0.3059700131416321
],
[
1.6955360174179077,
-2.279366970062256,
9.020824432373047
],
[
2.4308080673217773,
-0.03883599862456322,
0.2156360000371933
],
[
2.424027919769287,
0.001303000026382506,
9.032057762145996
],
[
0.46622899174690247,
-0.03465700149536133,
4.8514838218688965
],
[
0.5750110149383545,
0.025436000898480415,
13.328083992004395
],
[
1.7122440338134766,
2.4231579303741455,
4.846597194671631
],
[
1.7856019735336304,
2.352854013442993,
13.753230094909668
],
[
1.7110040187835693,
-2.4224369525909424,
4.3063578605651855
],
[
1.6644099950790405,
-2.3321149349212646,
13.680839538574219
],
[
2.390202045440674,
0.07777900248765945,
4.3650641441345215
],
[
2.35727596282959,
-0.029245000332593918,
14.128158569335938
],
[
1.8397079706192017,
-1.5590569972991943,
6.591443061828613
],
[
1.8319029808044434,
-1.4597820043563843,
16.244604110717773
],
[
2.5733089447021484,
0.8143900036811829,
6.680203914642334
],
[
2.662986993789673,
0.8985829949378967,
16.38574981689453
],
[
2.3697168827056885,
-3.8054449558258057,
7.088600158691406
],
[
2.3559091091156006,
-3.7733941078186035,
15.740161895751953
],
[
1.7463480234146118,
3.4506189823150635,
7.172810077667236
],
[
1.764327049255371,
3.4110701084136963,
15.864089012145996
],
[
1.7999249696731567,
1.5302330255508423,
2.252207040786743
],
[
1.8017150163650513,
1.441673994064331,
11.610217094421387
],
[
0.42847898602485657,
-0.9784359931945801,
2.2742419242858887
],
[
2.41275691986084,
3.6875789165496826,
11.326210021972656
],
[
2.599323034286499,
-0.9955000281333923,
2.3188300132751465
],
[
2.6317620277404785,
-0.7933449745178223,
11.58850383758545
],
[
1.7884210348129272,
-3.4676170349121094,
2.324950933456421
],
[
1.7799240350723267,
-3.357714891433716,
11.310815811157227
]
] |
[
true,
true,
true
] |
Mo32
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T3000_4_mp-1066523_elastic_B222_dist03_1_10"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3732/MD_3822345200460885929033732.json
| null |
{"materials-project-id": "mp-1066523", "hash": "3822345200460885929033732018831922989850783407511352836251855659212757348074927520673720814350514086619187073101426284816541128616508798286383136872140662", "id": "MD_3822345200460885929033732"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1102006799191488008417626
|
11020067991914880084176263972300062640881458861038439801952013167063509603576843742352632607320519930979339192994599340001453928267035489658170543452108661
| 2025-04-16T16:31:52
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -66.814835
|
[
[
0.06440538167953491,
0.20861484110355377,
-0.05021072179079056
],
[
0.0851544588804245,
0.10950689017772675,
0.18355697393417358
],
[
-0.6465696096420288,
-0.15535706281661987,
0.16653870046138763
],
[
-0.13157199323177338,
0.22676166892051697,
0.20877191424369812
],
[
0.03304164856672287,
-0.24055883288383484,
0.01619121991097927
],
[
0.12074656784534454,
-0.15291163325309753,
-0.3169133961200714
],
[
0.4747866094112396,
0.00374319008551538,
-0.20802344381809235
]
] |
[
[
-9.459342002868652,
-0.04423699900507927,
-0.1621280014514923
],
[
-0.04423699900507927,
-9.40168571472168,
0.030858999118208885
],
[
-0.1621280014514923,
0.030858999118208885,
-9.436432838439941
]
] | true
| null | null | null | null | null | 0.685509
| 0.372643
| null |
CO_1265466683570663172004894
|
12654666835706631720048949831110862083325296958227031359015226934531110789157631143513508448065205685850838015420756303104926112806082489898450826769065107
|
7280831736725664928567117923929100446362723649971188438848848780236811043925526013510520521247270753376345059584157511008982122803665562325936376032812384
|
[
[
5.186369895935059,
0,
0
],
[
0,
5.186369895935059,
0
],
[
0,
0,
5.186369895935059
]
] |
[
[
0.04798699915409088,
0.017048999667167664,
2.648061990737915
],
[
0.08715499937534332,
2.6369340419769287,
0.09839099645614624
],
[
0.09016899764537811,
2.676470994949341,
2.6848630905151367
],
[
2.604222059249878,
0.025442000478506088,
0.052285000681877136
],
[
2.654592990875244,
0.054926998913288116,
2.684654951095581
],
[
2.6674818992614746,
2.68264102935791,
0.04141300171613693
],
[
2.613347053527832,
2.617042064666748,
2.6231260299682617
]
] |
[
true,
true,
true
] |
Mo7
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42
] | 7
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter1_7_sc_vacancies_Vac_0_6"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1102366361489619210624527
|
11023663614896192106245277511109615797816327079971770321995410229798691046046653608704987863758713736481898789288823149930991424900855291949875082197169556
| 2025-04-17T18:06:06
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -83.390717
|
[
[
-0.2166745513677597,
-0.05228456109762192,
0.006379410158842802
],
[
-0.39407655596733093,
0.06931780278682709,
-0.034369491040706635
],
[
0.0912061482667923,
0.7753215432167053,
0.28962424397468567
],
[
0.019956570118665695,
0.8152678608894348,
0.288146436214447
],
[
-0.03324481099843979,
-0.7791335582733154,
-0.27654749155044556
],
[
-0.07538072019815445,
-0.9543181657791138,
-0.3019632399082184
],
[
0.20928877592086792,
0.014542119577527046,
0.02880042977631092
],
[
0.3989233076572418,
0.11129608005285263,
-0.00006608999683521688
]
] |
[
[
-12.218160629272461,
0.008968000300228596,
0.02162499912083149
],
[
0.008968000300228596,
-11.754459381103516,
-0.5088279843330383
],
[
0.02162499912083149,
-0.5088279843330383,
-3.858936071395874
]
] | true
| null | null | null | null | null | 1.003786
| 0.597412
| null |
CO_3216845300216494665134563
|
3216845300216494665134563316629048483430350836614628264633473256232661422646354446533642599472446060800837953037544460295804596957320260178661495625974719
|
4759006513977336023421196105946874286880146336100835992346653963520075346256708339178603366067479316796459090709541531834552415588410066904733471529441677
|
[
[
2.790102005004883,
-4.8325982093811035,
-1.4497790336608887
],
[
2.790102005004883,
4.8325982093811035,
1.4497790336608887
],
[
0,
0,
5.058008193969727
]
] |
[
[
2.790081024169922,
-4.829424858093262,
-0.18964700400829315
],
[
0.007321999873965979,
-0.006432000081986189,
3.79327392578125
],
[
4.177133083343506,
-2.4086389541625977,
-0.18097500503063202
],
[
4.183730125427246,
-2.4128239154815674,
2.3469059467315674
],
[
4.1874799728393555,
2.4100399017333984,
2.7117350101470947
],
[
1.4009569883346558,
-2.412040948867798,
3.7897109985351562
],
[
2.792630910873413,
0.0012169999536126852,
1.264888048171997
],
[
2.7814838886260986,
-0.007091999985277653,
3.7965829372406006
]
] |
[
true,
true,
true
] |
Mo8
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T750_6_mp-1056004_elastic_B222_dist03_8_15"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1426/MD_1546279540348808226191426.json
| null |
{"materials-project-id": "mp-1056004", "hash": "1546279540348808226191426280339017982600682782567448803308393499565995436710989199120281085154028338732977293131397308549833343550702523976283983782478882", "id": "MD_1546279540348808226191426"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1100722238268812452414893
|
11007222382688124524148935646141195431950500311797833881267608884665590482508767450957712947638351607631234671481384669753695365124280016020031807679155944
| 2025-04-16T20:41:25
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -110.071533
|
[
[
1.4133844375610352,
1.1062897443771362,
1.2238155603408813
],
[
-0.4830155372619629,
-0.7922265529632568,
0.59864342212677
],
[
1.3555165529251099,
-0.31433162093162537,
0.8596903085708618
],
[
-0.3789058327674866,
1.5774381160736084,
0.1288045048713684
],
[
-1.1924811601638794,
1.9797033071517944,
0.35986998677253723
],
[
0.136219322681427,
0.6837873458862305,
-0.8478710055351257
],
[
0.12152019143104553,
-1.3992831707000732,
0.1576749086380005
],
[
0.19851605594158173,
-0.167647585272789,
-0.08640541136264801
],
[
0.5610690116882324,
1.309656023979187,
-0.8182559013366699
],
[
0.1467294842004776,
-0.24546098709106445,
-0.5693506598472595
],
[
1.1518996953964233,
-0.6699764132499695,
-1.2707370519638062
],
[
-1.0457818508148193,
0.07156752794981003,
-0.28324639797210693
],
[
-0.6508337259292603,
-0.31612539291381836,
-0.42441070079803467
],
[
0.6867452263832092,
1.081155776977539,
1.518478512763977
],
[
-1.8671250343322754,
-1.8415085077285767,
-0.8588500022888184
],
[
-2.9737658500671387,
-3.795848846435547,
-1.4395543336868286
],
[
2.820192337036133,
1.7327418327331543,
1.751812219619751
]
] |
[
[
315.3135681152344,
8.548088073730469,
11.501765251159668
],
[
8.548088073730469,
317.6571960449219,
10.539628028869629
],
[
11.501765251159668,
10.539628028869629,
321.8390808105469
]
] | true
| null | null | null | null | null | 5.032303
| 1.837235
| null |
CO_7202091860782944648750122
|
7202091860782944648750122476266536213243648551379543124556912785863179143309651072051907250528402979285457808478284195919837014541724509220184478057740038
|
6793043844758286694672307251185827378052169955674260088448641934517343574647493534707909679067070148998995488466005980693640894995782933292159139590809317
|
[
[
5.519999980926514,
0,
0
],
[
0,
5.519999980926514,
0
],
[
0,
0,
5.519999980926514
]
] |
[
[
1.5185949802398682,
1.56050705909729,
1.6572459936141968
],
[
2.786497116088867,
0.02218800038099289,
5.5109148025512695
],
[
4.0965142250061035,
1.402567982673645,
1.3613040447235107
],
[
0.0012939999578520656,
2.7340919971466064,
5.517463207244873
],
[
1.4302380084991455,
4.062192916870117,
1.3639940023422241
],
[
2.7517189979553223,
2.7405428886413574,
0.020230000838637352
],
[
4.164641857147217,
4.197371006011963,
1.4058480262756348
],
[
5.49967098236084,
0.006002000067383051,
2.7521770000457764
],
[
1.3448059558868408,
1.3318580389022827,
4.115070819854736
],
[
2.750678062438965,
0.0011470000026747584,
2.7716479301452637
],
[
4.082821846008301,
1.4531179666519165,
4.163164138793945
],
[
0.018070999532938004,
2.775830030441284,
2.782660961151123
],
[
1.4350520372390747,
4.12932014465332,
4.15898323059082
],
[
2.7581698894500732,
2.7305989265441895,
2.7215819358825684
],
[
3.9577319622039795,
3.9510669708251953,
3.8899550437927246
],
[
0.62950599193573,
0.5613830089569092,
0.49347901344299316
],
[
4.9339919090271,
4.9802141189575195,
4.994278907775879
]
] |
[
true,
true,
true
] |
Mo17
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 17
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T750_0_mp-129_interstitials_BCC2_db110_3"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6994/MD_1218455025909496628366994.json
| null |
{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1101657242669338038761255
|
11016572426693380387612554194132085209806928012077670992997092578210084147428373651868044135203808586595790594033317180329176103960070183274597432375689120
| 2025-04-16T21:14:40
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -68.385788
|
[
[
0.01471824012696743,
-0.47199884057044983,
-0.318184494972229
],
[
-0.014164810068905354,
0.05078073963522911,
-0.3444269597530365
],
[
0.18975144624710083,
0.5700098872184753,
0.376738965511322
],
[
0.0586877204477787,
-0.06337679177522659,
0.2631252110004425
],
[
-0.28787368535995483,
0.6035066246986389,
0.09674292057752609
],
[
0.11598440259695053,
-0.1303664743900299,
0.023469850420951843
],
[
-0.07719302922487259,
-0.5587265491485596,
-0.09747143089771271
]
] |
[
[
-11.528520584106445,
-0.10359500348567963,
-0.05555399879813194
],
[
-0.10359500348567963,
-11.745617866516113,
0.09499000012874603
],
[
-0.05555399879813194,
0.09499000012874603,
-11.696066856384277
]
] | true
| null | null | null | null | null | 0.709119
| 0.475427
| null |
CO_1105102793900719663891387
|
11051027939007196638913875827732062220248027809057773589274117948171089328088884221360964857561035402812197890157169764130413889455025323319564603886508654
|
5040414611741506130033660251076237435130505421939072747577171866958384349017284017204856373894406620028425570599782051130683160518512164482988581739303666
|
[
[
2.790102005004883,
-4.8325982093811035,
0
],
[
2.790102005004883,
4.8325982093811035,
0
],
[
0,
0,
5.058008193969727
]
] |
[
[
0.06170399859547615,
0.07330299913883209,
3.803730010986328
],
[
1.4800200462341309,
2.4071109294891357,
1.3564330339431763
],
[
4.194256782531738,
-2.39111590385437,
3.8146159648895264
],
[
1.4618749618530273,
-2.384727954864502,
1.3389060497283936
],
[
1.45203697681427,
-2.422368049621582,
3.8845789432525635
],
[
2.8462140560150146,
0.06864099949598312,
1.308447003364563
],
[
2.83076810836792,
0.09116899967193604,
3.8535799980163574
]
] |
[
true,
true,
true
] |
Mo7
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42
] | 7
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T750_6_mp-1056004_vacancies_Vac_0_9"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1426/MD_1546279540348808226191426.json
| null |
{"materials-project-id": "mp-1056004", "hash": "1546279540348808226191426280339017982600682782567448803308393499565995436710989199120281085154028338732977293131397308549833343550702523976283983782478882", "id": "MD_1546279540348808226191426"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1100053910624189090985754
|
11000539106241890909857545675050827404173785146218500825872529526245046926601886173411162893853985205086283460736068031175144665631427779903800513770006744
| 2025-04-16T21:28:46
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -165.391144
|
[
[
-2.4957144260406494,
2.2780601978302,
-0.14968106150627136
],
[
1.334663987159729,
0.8498809933662415,
1.4050302505493164
],
[
-1.1431971788406372,
-0.10402096807956696,
-0.47448286414146423
],
[
0.40031084418296814,
0.9106954336166382,
-1.9142552614212036
],
[
-0.47422006726264954,
0.15700893104076385,
0.00574244000017643
],
[
-0.31030282378196716,
-0.25442832708358765,
0.34120360016822815
],
[
0.03884841129183769,
0.6347385048866272,
-1.5274564027786255
],
[
0.059274569153785706,
1.8267627954483032,
-0.39634472131729126
],
[
-0.6594097018241882,
-2.579349994659424,
0.2706020176410675
],
[
2.519531488418579,
-1.1245958805084229,
1.1299132108688354
],
[
-1.3394516706466675,
0.9704988598823547,
1.9281896352767944
],
[
-2.072936773300171,
0.2126322090625763,
0.5426232218742371
],
[
-0.6431020498275757,
-2.03391170501709,
-0.3770028054714203
],
[
0.24881114065647125,
-2.1041040420532227,
0.4926357865333557
],
[
1.1482279300689697,
0.14484533667564392,
-1.134361743927002
],
[
3.388594150543213,
0.2151843011379242,
-0.14234744012355804
]
] |
[
[
13.351578712463379,
-1.700150966644287,
19.889991760253906
],
[
-1.700150966644287,
28.384061813354492,
0.32281601428985596
],
[
19.889991760253906,
0.32281601428985596,
16.753555297851562
]
] | true
| null | null | null | null | null | 3.398402
| 2.072543
| null |
CO_4046552474412464713164836
|
4046552474412464713164836197893721628424813317234591848830375087542893148800745273865616695576684428345832937598888101608508459005174418856749185068678750
|
12508824578544060051505201059133999914226918777470654721855100938941443358192301746022395027614760423997337122452148680745701308505597216525023856722817073
|
[
[
6.335236072540283,
0,
0
],
[
0,
6.335236072540283,
0
],
[
1.9005709886550903,
0,
6.335236072540283
]
] |
[
[
0.8878719806671143,
6.146958827972412,
0.2041029930114746
],
[
6.021148204803467,
6.247804164886475,
2.9323599338531494
],
[
2.3181979656219482,
3.1861329078674316,
6.33475923538208
],
[
5.969893932342529,
3.167285919189453,
3.5607669353485107
],
[
5.824892997741699,
6.308856010437012,
6.272602081298828
],
[
3.0178799629211426,
0.17535300552845,
2.8835289478302
],
[
3.7120020389556885,
3.166205883026123,
0.0997370034456253
],
[
2.8418049812316895,
2.885345935821533,
3.3438379764556885
],
[
1.8388960361480713,
1.8627779483795166,
1.4076429605484009
],
[
7.159966945648193,
1.477031946182251,
4.680099964141846
],
[
2.005173921585083,
4.555023193359375,
1.4267359972000122
],
[
1.4400110244750977,
4.883179187774658,
4.436401844024658
],
[
5.0897297859191895,
1.832993984222412,
1.5562750101089478
],
[
4.218245983123779,
1.6580009460449219,
4.8015570640563965
],
[
4.648585796356201,
4.6269850730896,
1.9568170309066772
],
[
3.8239641189575195,
4.8371901512146,
4.784661769866943
]
] |
[
true,
true,
true
] |
Mo16
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T3000_0_mp-129_elastic_B222_dist03_10_17"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6994/MD_1218455025909496628366994.json
| null |
{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1100332749071525080510457
|
11003327490715250805104579176696673114839030009500732058044122698461892045840138255742351058197683678511386383206064199689746006942705171505495802274054800
| 2025-04-16T16:45:12
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -54.977028
|
[
[
13.031245231628418,
-0.022435979917645454,
-0.01568968966603279
],
[
12.984289169311523,
0.022139640524983406,
-0.05764821171760559
],
[
-0.07046862691640854,
-1.1451928615570068,
0.03465363010764122
],
[
-0.07035712897777557,
-1.2526589632034302,
0.040275491774082184
],
[
0.06686486303806305,
1.1616612672805786,
-0.036137908697128296
],
[
0.07511191815137863,
1.1408538818359375,
-0.03544364124536514
],
[
-13.032706260681152,
0.026574119925498962,
0.05750652030110359
],
[
-12.984075546264648,
0.06906019151210785,
0.012487970292568207
]
] |
[
[
178.24899291992188,
-0.03893899917602539,
-0.02319600060582161
],
[
-0.03893899917602539,
65.08377838134766,
0.014638000167906284
],
[
-0.02319600060582161,
0.014638000167906284,
63.3300666809082
]
] | true
| null | null | null | null | null | 13.03286
| 7.093002
| null |
CO_1169534874126966105049442
|
11695348741269661050494426721759089779921338698203056843457585483741679436736061248338119825485664127728469983014885560484970457723030614022582281357978370
|
2052984233362134382717866586190509992724698520617015119963036030890071686592612523687055476001033757023301165952855215795414451249596244813793906030301312
|
[
[
1.9530709981918335,
-4.8325982093811035,
0
],
[
1.9530709981918335,
4.8325982093811035,
0
],
[
0,
0,
5.058008193969727
]
] |
[
[
0.24595099687576294,
0.001155999954789877,
1.2628380060195923
],
[
0.2455900013446808,
-0.0021069999784231186,
3.7931408882141113
],
[
1.392037034034729,
2.408982038497925,
1.2661030292510986
],
[
1.3944180011749268,
2.4071719646453857,
3.7947258949279785
],
[
1.3960000276565552,
-2.4083900451660156,
1.263524055480957
],
[
1.3973159790039062,
-2.404939889907837,
3.7920889854431152
],
[
2.545042037963867,
0.0004239999980200082,
1.2649480104446411
],
[
2.5440540313720703,
-0.002297000028192997,
3.7946619987487793
]
] |
[
true,
true,
true
] |
Mo8
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T750_6_mp-1056004_elastic_B222_dist03_1_0"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1426/MD_1546279540348808226191426.json
| null |
{"materials-project-id": "mp-1056004", "hash": "1546279540348808226191426280339017982600682782567448803308393499565995436710989199120281085154028338732977293131397308549833343550702523976283983782478882", "id": "MD_1546279540348808226191426"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1042067706965370880518169
|
10420677069653708805181694265096687121053638045525853360975466181010541496996713707273014575847300158062298346566500100759666451257617423687551073748250894
| 2025-04-16T17:08:59
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -154.79332
|
[
[
-0.6781096458435059,
-0.4176730215549469,
2.6581428050994873
],
[
-0.5376222133636475,
0.35978764295578003,
0.39224594831466675
],
[
0.038100868463516235,
-0.31883683800697327,
1.084741234779358
],
[
0.996235728263855,
0.6868367195129395,
-0.6841714978218079
],
[
-1.265162467956543,
0.19075244665145874,
2.0471959114074707
],
[
0.9204913377761841,
-2.116547107696533,
0.9546691179275513
],
[
0.22687800228595734,
-0.2916964590549469,
0.08197025209665298
],
[
0.5089684724807739,
1.875400424003601,
0.04546846076846123
],
[
-0.720040500164032,
0.9743279218673706,
-0.3672044277191162
],
[
1.9935276508331299,
0.3842991888523102,
-2.2600555419921875
],
[
-0.31417959928512573,
-0.18754826486110687,
-1.06443190574646
],
[
-0.1743391901254654,
0.4676344096660614,
-0.1366094946861267
],
[
0.25337743759155273,
0.5002205967903137,
0.21074390411376953
],
[
-1.477892518043518,
0.10513173788785934,
0.8275217413902283
],
[
-0.058746758848428726,
-0.05961040034890175,
-1.2025588750839233
],
[
0.28873133659362793,
-2.152475595474243,
-2.5879719257354736
]
] |
[
[
-32.90171813964844,
0.3469280004501343,
-3.4643280506134033
],
[
0.3469280004501343,
-29.884435653686523,
-0.9056059718132019
],
[
-3.4643280506134033,
-0.9056059718132019,
-33.88664627075195
]
] | true
| null | null | null | null | null | 3.378478
| 1.632119
| null |
CO_1174333497555766912871761
|
11743334975557669128717615012302429818129521740395159620450421191992856759720729351457902656267660657779788454338976381158531353831487857427261744571080015
|
6895099325454998564348786299585561093782451669367587279267046352400260371097840895723516071237290916766477559668056975068108424029879972095333035831485008
|
[
[
6.335236072540283,
0,
0
],
[
0,
6.335236072540283,
0
],
[
0,
0,
8.235807418823242
]
] |
[
[
0.14251099526882172,
0.26766300201416016,
7.358429908752441
],
[
0.024309000000357628,
6.278316020965576,
2.675808906555176
],
[
6.130827903747559,
3.9162700176239014,
7.7900519371032715
],
[
6.17829704284668,
3.12931489944458,
3.895807981491089
],
[
3.220395088195801,
5.909971237182617,
7.670391082763672
],
[
3.2042698860168457,
0.41049399971961975,
2.769813060760498
],
[
3.0647690296173096,
3.3725531101226807,
7.997912883758545
],
[
2.6315579414367676,
2.3883121013641357,
3.4499471187591553
],
[
1.63645601272583,
1.3755509853363037,
1.0660029649734497
],
[
1.2384469509124756,
0.6084740161895752,
5.569981098175049
],
[
1.6242389678955078,
4.449166774749756,
1.6131470203399658
],
[
2.4855380058288574,
4.468616008758545,
4.995262145996094
],
[
4.72159481048584,
1.5251779556274414,
0.8710700273513794
],
[
5.282282829284668,
2.009010076522827,
5.077578067779541
],
[
4.576612949371338,
4.6373291015625,
2.2306129932403564
],
[
4.519780158996582,
5.935669898986816,
5.922825813293457
]
] |
[
true,
true,
true
] |
Mo16
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T3000_0_mp-129_elastic_B222_dist03_4_16"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6994/MD_1218455025909496628366994.json
| null |
{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1042033559511853478717478
|
10420335595118534787174780501903193502117691823689804517844838758735075314946475538059425539077339383036575531330583395186202413214375360885264928788980865
| 2025-04-16T16:54:28
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -81.793549
|
[
[
-0.03654925152659416,
0.0000010100000054080738,
-0.7178264260292053
],
[
0.03653081879019737,
-3.3000000598804036e-7,
0.7177698016166687
],
[
-0.0365486703813076,
8.200000252145401e-7,
-0.7178241610527039
],
[
0.03653150051832199,
-2.699999868127634e-7,
0.7177685499191284
],
[
-0.03654817119240761,
-7.900000014160469e-7,
-0.7178277969360352
],
[
0.03653080016374588,
5.200000146032835e-7,
0.7177731990814209
],
[
-0.036546990275382996,
-0.0000010200000133409048,
-0.7178238034248352
],
[
0.03653036057949066,
5.99999978589949e-8,
0.7177676558494568
]
] |
[
[
-2.315993070602417,
0,
0.2811860144138336
],
[
0,
-9.91948127746582,
9.999999974752427e-7
],
[
0.2811860144138336,
9.999999974752427e-7,
-9.803675651550293
]
] | true
| null | null | null | null | null | 0.718758
| 0.718727
| null |
CO_4266405629664523619637935
|
4266405629664523619637935258484927093338462134521948194278550386205112197529111882296273135115284726642368531735176947671068908235982295389553412875959253
|
5608960379930860853989367944822023806026983131057799183952101002931564042800532110971032484654318694651325795878712666985136114694189124177772950484776467
|
[
[
2.790102005004883,
-4.8325982093811035,
0
],
[
2.790102005004883,
4.8325982093811035,
0
],
[
-1.5174020528793335,
0,
5.058008193969727
]
] |
[
[
0,
0,
1.2645020484924316
],
[
0,
0,
3.793505907058716
],
[
1.3950510025024414,
2.4162991046905518,
1.2645020484924316
],
[
1.3950510025024414,
2.4162991046905518,
3.793505907058716
],
[
1.3950510025024414,
-2.4162991046905518,
1.2645020484924316
],
[
1.3950510025024414,
-2.4162991046905518,
3.793505907058716
],
[
2.790102005004883,
0,
1.2645020484924316
],
[
2.790102005004883,
0,
3.793505907058716
]
] |
[
true,
true,
true
] |
Mo8
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T750_6_mp-1056004_elastic_B222_dist03_11_4"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1426/MD_1546279540348808226191426.json
| null |
{"materials-project-id": "mp-1056004", "hash": "1546279540348808226191426280339017982600682782567448803308393499565995436710989199120281085154028338732977293131397308549833343550702523976283983782478882", "id": "MD_1546279540348808226191426"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1042078878384467777693127
|
10420788783844677776931273789138386777569168673282765542296113460140733242367175214418010829155450033250577519484975012784937225622713991079995203879889196
| 2025-04-16T17:10:46
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -166.68544
|
[
[
1.9986485242843628,
-0.4888465404510498,
3.685195207595825
],
[
-0.7298706769943237,
0.20569801330566406,
-0.6044294238090515
],
[
1.7802616357803345,
-0.6346486210823059,
2.527113199234009
],
[
-0.45362046360969543,
-0.311086505651474,
-0.31383925676345825
],
[
1.7963647842407227,
0.42864659428596497,
3.469114065170288
],
[
-0.46126678586006165,
-0.2930085062980652,
-0.5384530425071716
],
[
1.5026171207427979,
-0.26982468366622925,
2.78062105178833
],
[
0.04826692119240761,
0.23761695623397827,
-0.47498011589050293
],
[
0.7931644320487976,
0.21631962060928345,
0.4692166745662689
],
[
-1.6327043771743774,
1.2365868091583252,
-3.0256705284118652
],
[
0.5791197419166565,
0.0732644572854042,
0.276970773935318
],
[
-1.788182258605957,
-0.30005356669425964,
-3.214449167251587
],
[
0.08365894109010696,
0.3175203800201416,
0.6282507181167603
],
[
-1.7738568782806396,
0.31102797389030457,
-2.914856195449829
],
[
0.038264449685811996,
0.03276864066720009,
0.7265257835388184
],
[
-1.780831217765808,
-0.7620015144348145,
-3.4764182567596436
]
] |
[
[
-1.0518159866333008,
-0.13436199724674225,
13.433308601379395
],
[
-0.13436199724674225,
20.698823928833008,
-0.1770620048046112
],
[
13.433308601379395,
-0.1770620048046112,
21.669944763183594
]
] | true
| null | null | null | null | null | 4.220691
| 2.197635
| null |
CO_8804918781712363913432906
|
8804918781712363913432906788773194688625703878573570862935044690614657189253037913006516140749474825514888576086258523484078756333677414247477851505208602
|
7617638448472095477846123307344157004943757016830923120125195290378676999778179674755568173667337019101974542130896701828931850243391056514994242873206287
|
[
[
6.335236072540283,
0,
0
],
[
0,
6.335236072540283,
0
],
[
1.9005709886550903,
0,
6.335236072540283
]
] |
[
[
0.011351999826729298,
0.022655000910162926,
0.0018019999843090773
],
[
6.365807056427002,
6.315962791442871,
3.1628499031066895
],
[
6.309873104095459,
3.208601951599121,
0.03812599927186966
],
[
6.3265581130981445,
3.1903939247131348,
3.1781039237976074
],
[
3.1886770725250244,
6.318634986877441,
0.010147999972105026
],
[
3.191796064376831,
0.029339000582695007,
3.147510051727295
],
[
3.1886138916015625,
3.1818249225616455,
0.02154099941253662
],
[
3.1270089149475098,
3.145443916320801,
3.177906036376953
],
[
1.5561829805374146,
1.5764880180358887,
1.580428957939148
],
[
1.5482959747314453,
1.5136719942092896,
4.733707904815674
],
[
1.577491044998169,
4.736343860626221,
1.601472020149231
],
[
1.6038340330123901,
4.770989894866943,
4.725474834442139
],
[
4.76934814453125,
1.5602439641952515,
1.5646380186080933
],
[
4.759000778198242,
1.5734180212020874,
4.7280120849609375
],
[
4.778369903564453,
4.733973979949951,
1.5784410238265991
],
[
4.714914798736572,
4.803901195526123,
4.761254787445068
]
] |
[
true,
true,
true
] |
Mo16
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter1_0_mp-129_elastic_B222_dist03_10_2"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6994/MD_1218455025909496628366994.json
| null |
{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1100690661646105493025354
|
11006906616461054930253544136123513917853037336828599259122925038093483301525296868163045759330730101072021362459860375500215324490968351866629131647960061
| 2025-04-16T20:42:07
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -157.036148
|
[
[
0.6058588624000549,
0.8014218211174011,
-0.04832524061203003
],
[
-0.3642805516719818,
-0.16541798412799835,
1.1974631547927856
],
[
0.2931898534297943,
-0.16023996472358704,
0.7799345254898071
],
[
0.5055343508720398,
-0.2383727878332138,
-1.207931637763977
],
[
-0.9348518252372742,
0.7733948230743408,
0.1637043058872223
],
[
-0.6276241540908813,
-0.08933915197849274,
0.757091760635376
],
[
1.0041838884353638,
-0.27484428882598877,
0.1281779259443283
],
[
-0.12277763336896896,
0.5786042809486389,
-0.4906948208808899
],
[
0.5898205041885376,
0.7506851553916931,
-0.15284784138202667
],
[
0.29718461632728577,
0.11366108059883118,
0.3382955491542816
],
[
0.2821238040924072,
0.13019199669361115,
0.039129551500082016
],
[
0.4074055552482605,
0.3149247467517853,
-0.49896740913391113
],
[
-0.48684605956077576,
-0.7520846724510193,
-0.06956598162651062
],
[
-0.35760241746902466,
-0.5698791742324829,
0.3298674523830414
],
[
-0.358652263879776,
0.18770413100719452,
-0.1822112500667572
],
[
-0.7329879403114319,
-1.4001790285110474,
-1.0831904411315918
]
] |
[
[
-48.97591781616211,
0.542382001876831,
4.881651878356934
],
[
0.542382001876831,
-50.05979537963867,
-0.44872400164604187
],
[
4.881651878356934,
-0.44872400164604187,
-47.947872161865234
]
] | true
| null | null | null | null | null | 1.916005
| 0.934147
| null |
CO_8012899638374693337243251
|
8012899638374693337243251531409682847298569457691654456503063761997904901989528146118774714785494544061103037176283201957968152584821946233319091731398948
|
11331970913238815347241859143828853605046669552031073791526919710085361290828553952135770356010076126389560669300836742662754018394769070053980269660634120
|
[
[
6.335236072540283,
0,
0
],
[
0,
8.235807418823242,
0
],
[
0,
0,
6.335236072540283
]
] |
[
[
6.3219218254089355,
7.4428558349609375,
6.320734977722168
],
[
0.6971219778060913,
7.1601738929748535,
2.4885010719299316
],
[
6.301139831542969,
3.769551992416382,
5.991460800170898
],
[
5.911496162414551,
3.795509099960327,
3.7845520973205566
],
[
3.335706949234009,
7.950831890106201,
6.10541296005249
],
[
3.55049204826355,
7.699473857879639,
2.8232150077819824
],
[
2.836780071258545,
3.229583978652954,
0.06475900113582611
],
[
3.0270891189575195,
2.8058109283447266,
3.4196689128875732
],
[
1.2359000444412231,
1.1439510583877563,
1.5746970176696777
],
[
1.6981710195541382,
0.8128370046615601,
4.435226917266846
],
[
1.3940470218658447,
4.580371856689453,
1.7822949886322021
],
[
2.066103935241699,
5.87023401260376,
4.457100868225098
],
[
4.835690975189209,
2.106584072113037,
1.3717459440231323
],
[
4.781692028045654,
1.4975639581680298,
4.632558822631836
],
[
4.336647987365723,
5.156720161437988,
2.0460009574890137
],
[
4.687123775482178,
5.932589054107666,
5.719192028045654
]
] |
[
true,
true,
true
] |
Mo16
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T3000_0_mp-129_elastic_B222_dist03_2_7"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6994/MD_1218455025909496628366994.json
| null |
{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1102628522003427129106796
|
11026285220034271291067966989826060216747235239386625927220497492883973057187257261228351717553400004477017259780639434873310113793991946495259810104202909
| 2025-04-16T20:19:21
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -166.952713
|
[
[
0.885104238986969,
0.25224608182907104,
0.44080448150634766
],
[
-1.0157512426376343,
-0.2331964671611786,
1.3202732801437378
],
[
1.2517098188400269,
0.18761615455150604,
1.7421543598175049
],
[
-1.373946189880371,
-1.2385715246200562,
-0.2501213252544403
],
[
1.9528827667236328,
0.025092370808124542,
-0.4143044054508209
],
[
0.3983977735042572,
-0.3493255078792572,
-0.7953397035598755
],
[
1.1185811758041382,
0.9095795154571533,
1.0297577381134033
],
[
-0.18347613513469696,
1.2616288661956787,
-1.183113932609558
],
[
0.8240484595298767,
-0.28743836283683777,
0.9765442609786987
],
[
0.3041134774684906,
0.21943381428718567,
-0.010167489759624004
],
[
0.6337276697158813,
1.642866611480713,
0.04866904020309448
],
[
-3.3548097610473633,
0.36168286204338074,
0.18241573870182037
],
[
-0.06522665172815323,
-2.7001192569732666,
0.5884479880332947
],
[
-1.3945262432098389,
-0.7611494064331055,
-1.732852578163147
],
[
1.0521267652511597,
0.7255415916442871,
-0.8876725435256958
],
[
-1.0330580472946167,
-0.015933800488710403,
-1.0554958581924438
]
] |
[
[
1.185168981552124,
-1.3903690576553345,
-19.779010772705078
],
[
-1.3903690576553345,
23.033676147460938,
2.0154271125793457
],
[
-19.779010772705078,
2.0154271125793457,
15.892675399780273
]
] | true
| null | null | null | null | null | 3.379177
| 1.75997
| null |
CO_1293978132835833779998703
|
12939781328358337799987034095333662444291367294118264290473122288662802738070059139643309813069576131589875323339022456660819399059186105294886646613637965
|
8444133367123903900420804003410577620161301947446687867738779850859981813253224379447603580665001660825608851925525543529793650983763156947885890722189231
|
[
[
6.335236072540283,
0,
0
],
[
0,
6.335236072540283,
0
],
[
-1.9005709886550903,
0,
6.335236072540283
]
] |
[
[
5.665946960449219,
6.291478157043457,
0.009158999659121037
],
[
0.248321995139122,
0.0206300001591444,
2.9419970512390137
],
[
3.822829008102417,
3.191196918487549,
6.112992763519287
],
[
0.4118709862232208,
3.2924389839172363,
3.314203977584839
],
[
2.4628849029541016,
6.285336017608643,
0.15450599789619446
],
[
3.4410879611968994,
0.1864680051803589,
3.1631460189819336
],
[
0.6877769827842712,
3.0949559211730957,
6.191665172576904
],
[
3.4003140926361084,
2.9003190994262695,
3.387299060821533
],
[
1.1989760398864746,
1.6898189783096313,
1.4591569900512695
],
[
1.9621449708938599,
1.375548005104065,
4.820448875427246
],
[
1.2157330513000488,
4.509397983551025,
1.4965029954910278
],
[
2.600541114807129,
4.80319881439209,
4.67412805557251
],
[
4.557758808135986,
1.9504380226135254,
1.4424680471420288
],
[
-0.9310320019721985,
1.5890920162200928,
4.865890026092529
],
[
4.263023853302002,
4.64768123626709,
1.7937779426574707
],
[
-0.7979040145874023,
4.8538899421691895,
4.854546070098877
]
] |
[
true,
true,
true
] |
Mo16
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T3000_0_mp-129_elastic_B222_dist03_11_12"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6994/MD_1218455025909496628366994.json
| null |
{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1102729803725816297165516
|
11027298037258162971655163242690837541182444104295306619651981529811898721228637876762781006639248436010167567178379119712580087756232303731329852800915363
| 2025-04-16T21:43:25
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -83.33551
|
[
[
-0.9348010420799255,
0.0782695785164833,
1.2263907194137573
],
[
0.47498753666877747,
0.09692485630512238,
-0.5443717241287231
],
[
0.5413892269134521,
0.1353922039270401,
-1.0086170434951782
],
[
0.058991268277168274,
-0.13602575659751892,
-0.8951975107192993
],
[
0.029734080657362938,
-0.05780363827943802,
-0.09873204678297043
],
[
-0.2711159288883209,
-0.16484467685222626,
0.16170401871204376
],
[
0.40227583050727844,
0.3248733878135681,
0.4792367219924927
],
[
-0.30138853192329407,
-0.27679306268692017,
0.6795831322669983
]
] |
[
[
-9.713211059570312,
-0.4288620054721832,
0.9352930188179016
],
[
-0.4288620054721832,
-12.56033706665039,
0.14760200679302216
],
[
0.9352930188179016,
0.14760200679302216,
-13.249006271362305
]
] | true
| null | null | null | null | null | 1.544025
| 0.78821
| null |
CO_1054382809940175060615333
|
10543828099401750606153334668080312037621202007360076611829925648554602794453919325404941250268964778447038304830833367683356478846132068619317767046983786
|
4288447429091306930785225021970918813216996446449865060432645080471829374941665789352911191158840921126875473411691449813660311472385339579493871857255844
|
[
[
5.186369895935059,
0,
0
],
[
0,
5.186369895935059,
0
],
[
-1.5559109449386597,
0,
5.186369895935059
]
] |
[
[
3.6174049377441406,
0.8503069877624512,
4.836380958557129
],
[
0.8092129826545715,
5.041940212249756,
2.1545350551605225
],
[
4.951623916625977,
3.4510600566864014,
0.32385900616645813
],
[
-0.5705599784851074,
2.3904991149902344,
3.030366897583008
],
[
0.9950500130653381,
4.733863830566406,
4.728841781616211
],
[
3.414954900741577,
4.983905792236328,
2.249738931655884
],
[
2.411374092102051,
2.043926954269409,
0.43852201104164124
],
[
2.0045969486236572,
2.4363479614257812,
2.9832348823547363
]
] |
[
true,
true,
true
] |
Mo8
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T3000_7_sc_elastic_B222_dist03_11_8"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1102858260741330796782925
|
11028582607413307967829255725752751523550871001264461819562243144218423482890414277887337601200441028118970648300904921271810553041180692938586286889920543
| 2025-04-16T17:10:24
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -36.248173
|
[
[
23.784832000732422,
-0.21953368186950684,
0.04671249911189079
],
[
23.19403648376465,
0.05140753835439682,
-0.08760253340005875
],
[
0.3980971872806549,
-25.76973533630371,
0.06465595215559006
],
[
-0.02094532921910286,
-25.081565856933594,
0.0631144791841507
],
[
0.0018220100319013,
25.7995548248291,
-0.05439950153231621
],
[
-0.24627551436424255,
24.671733856201172,
-0.047639571130275726
],
[
-24.17837142944336,
0.21524585783481598,
0.05242430046200752
],
[
-22.933292388916016,
0.33276501297950745,
-0.03726242110133171
]
] |
[
[
165.7433319091797,
-0.3481830060482025,
0.01055699959397316
],
[
-0.3481839895248413,
134.47283935546875,
-0.1311510056257248
],
[
0.01055699959397316,
-0.1311510056257248,
81.13348388671875
]
] | true
| null | null | null | null | null | 25.799612
| 24.427805
| null |
CO_4766867838580004055735836
|
4766867838580004055735836858200569098774522418503909824177236591761355832634147640474991140135995145007672149896355686234645579644576142952143876133035087
|
9751024876922773126039488789994270181049069235967626680175593264019565104765638848963319012431150389853639218485886006087397467356058294148780961640606396
|
[
[
2.790102005004883,
-3.3828189373016357,
0
],
[
2.790102005004883,
3.3828189373016357,
0
],
[
0,
0,
5.058008193969727
]
] |
[
[
0.010166999883949757,
0.0026710000820457935,
1.2608230113983154
],
[
0.016349999234080315,
-0.005415999796241522,
3.7933099269866943
],
[
4.178400039672852,
-0.9710819721221924,
1.2680250406265259
],
[
4.183955192565918,
-0.9746059775352478,
3.7960829734802246
],
[
4.187111854553223,
0.9722620248794556,
1.2624579668045044
],
[
4.190125942230225,
0.9811170101165771,
3.790410041809082
],
[
2.78204607963562,
0.001025000005029142,
1.264827013015747
],
[
2.77266001701355,
-0.0059710000641644,
3.7960970401763916
]
] |
[
true,
true,
true
] |
Mo8
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T750_6_mp-1056004_elastic_B222_dist03_3_10"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1426/MD_1546279540348808226191426.json
| null |
{"materials-project-id": "mp-1056004", "hash": "1546279540348808226191426280339017982600682782567448803308393499565995436710989199120281085154028338732977293131397308549833343550702523976283983782478882", "id": "MD_1546279540348808226191426"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1102830778895413084203075
|
11028307788954130842030757894415763128089039597531388169867021767541074379175008859433798050866753607421221614084581851811788053158224555556699249651869693
| 2025-04-16T20:48:59
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -63.3409
|
[
[
1.2176549434661865,
-0.21959780156612396,
-3.5725181102752686
],
[
-0.9398924708366394,
3.2287039756774902,
0.07673858851194382
],
[
1.7430120706558228,
2.238346576690674,
-2.931004524230957
],
[
0.2087451070547104,
-1.3812072277069092,
0.9954668879508972
],
[
1.9533588886260986,
-2.8463211059570312,
3.298854112625122
],
[
-3.074371099472046,
0.6313530802726746,
-1.0715538263320923
],
[
2.6930477619171143,
-1.799848198890686,
3.0488369464874268
],
[
-3.801683187484741,
0.14861823618412018,
0.15523661673069
]
] |
[
[
109.7388916015625,
-2.6193580627441406,
-0.09471499919891357
],
[
-2.6193580627441406,
73.49909210205078,
-2.839524984359741
],
[
-0.09471499919891357,
-2.839524984359741,
79.46174621582031
]
] | true
| null | null | null | null | null | 4.774892
| 3.660759
| null |
CO_9915873013408115181342971
|
991587301340811518134297137039722516882772530361005172670903799132591266223253253214041421442374355842211248974914896230992361009841215960965193602823859
|
12548888229707109540590174999527568854045017462297011676318868291185497433539205414757414983709392495774019611133009446989495371486052347326644205331877515
|
[
[
3.6304590702056885,
0,
0
],
[
0,
5.186369895935059,
0
],
[
0,
0,
5.186369895935059
]
] |
[
[
3.48848295211792,
0.8617119789123535,
4.575514793395996
],
[
1.8071939945220947,
4.3838348388671875,
2.2826340198516846
],
[
1.3324090242385864,
3.5543971061706543,
4.940624237060547
],
[
3.593851089477539,
3.499345064163208,
3.225152015686035
],
[
3.139988899230957,
4.178132057189941,
0.5927140116691589
],
[
0.3957729935646057,
0.8322299718856812,
2.130937099456787
],
[
1.6812100410461426,
1.4878050088882446,
0.21986399590969086
],
[
2.194749116897583,
1.9480229616165161,
2.7780399322509766
]
] |
[
true,
true,
true
] |
Mo8
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T3000_7_sc_elastic_B222_dist03_1_5"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1101797261015514934923628
|
11017972610155149349236280433219431693978155590212642534944878618845081353414254496436489823993793766831426362867830072065994349938965820371554847271709050
| 2025-04-16T21:28:46
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -83.216629
|
[
[
-0.2958962023258209,
-0.19213485717773438,
0.6400848031044006
],
[
-0.8131700754165649,
-0.09280131757259369,
0.49552464485168457
],
[
-0.9570916891098022,
-0.3750523030757904,
-0.2087702453136444
],
[
1.6235504150390625,
0.23507359623908997,
-0.310642272233963
],
[
0.09959598630666733,
-0.1120012179017067,
0.0626576766371727
],
[
-0.05104399099946022,
0.45021504163742065,
-0.3501848578453064
],
[
0.6456325054168701,
0.3255775570869446,
-1.0428446531295776
],
[
-0.25158414244651794,
-0.23891502618789673,
0.71417635679245
]
] |
[
[
-8.534622192382812,
-0.9113460183143616,
-2.5121610164642334
],
[
-0.9113460183143616,
-11.340536117553711,
-0.7476739883422852
],
[
-2.5121610164642334,
-0.7476739883422852,
-11.062786102294922
]
] | true
| null | null | null | null | null | 1.669633
| 0.900538
| null |
CO_6947815228885394055246332
|
6947815228885394055246332357815500571075540624849339160835854113759847309408593426325244606226524828222086868672498433111895822000911870360050330986922593
|
5727910894850344092203004159465626355642747200806665488156830057890118097037293107844086571930320300788235402288107429722718775521272327038270090758824101
|
[
[
5.186369895935059,
0,
0
],
[
0,
5.186369895935059,
0
],
[
1.5559109449386597,
0,
5.186369895935059
]
] |
[
[
6.5531229972839355,
0.9641510248184204,
5.030395984649658
],
[
1.0668100118637085,
4.926149845123291,
2.210197925567627
],
[
5.128701210021973,
3.6138269901275635,
0.1756889969110489
],
[
4.382731914520264,
2.2100279331207275,
3.006243944168091
],
[
4.053040027618408,
4.733715057373047,
4.64553689956665
],
[
3.5152549743652344,
4.916168212890625,
2.083601951599121
],
[
2.3204948902130127,
2.0125200748443604,
0.5910300016403198
],
[
2.023514986038208,
2.5552899837493896,
3.002784013748169
]
] |
[
true,
true,
true
] |
Mo8
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T3000_7_sc_elastic_B222_dist03_10_19"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1042358743142322479251737
|
10423587431423224792517373481534435438756184390672691452691575375462369375825346075479225396969899499523688943298288307056534395366076823372690654474940006
| 2025-04-16T15:18:28
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -69.406822
|
[
[
-1.4714303016662598,
-0.8166458606719971,
0.6404844522476196
],
[
-0.3379036784172058,
1.426864504814148,
-0.6143919825553894
],
[
-0.36454224586486816,
0.1681060940027237,
-1.0739909410476685
],
[
1.136667013168335,
-0.31776806712150574,
0.3976128399372101
],
[
-0.36055707931518555,
-0.4212058484554291,
-0.489549458026886
],
[
-0.21674500405788422,
-0.16672749817371368,
0.8754335641860962
],
[
1.6144660711288452,
0.1272510439157486,
0.2644365429878235
]
] |
[
[
-11.265533447265625,
-1.7439320087432861,
0.7681040167808533
],
[
-1.7439320087432861,
-9.402412414550781,
-2.818716049194336
],
[
0.7681040167808533,
-2.818716049194336,
-12.34083080291748
]
] | true
| null | null | null | null | null | 1.800622
| 1.297167
| null |
CO_1098975277814201539087606
|
10989752778142015390876062758495129920249191567426346763088732265179878496009963958545672132546382164760699443310000249117785785291021976576986161937572863
|
934354919591640174990757572526227818319393538457441778651972828064980757122691420055370423333428742268601680688728876570829354942517217151038098727869163
|
[
[
5.186369895935059,
0,
0
],
[
0,
5.186369895935059,
0
],
[
0,
0,
5.186369895935059
]
] |
[
[
5.107663154602051,
0.8139029741287231,
1.9450960159301758
],
[
0.6680799722671509,
1.8995740413665771,
0.07875899970531464
],
[
4.834242820739746,
3.3386220932006836,
3.075875997543335
],
[
2.485866069793701,
0.4611339867115021,
0.1427229940891266
],
[
2.473594903945923,
4.506043910980225,
2.8254830837249756
],
[
3.4578990936279297,
3.1212289333343506,
0.014541000127792358
],
[
2.071249008178711,
1.8306059837341309,
2.7050509452819824
]
] |
[
true,
true,
true
] |
Mo7
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42
] | 7
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T3000_7_sc_vacancies_Vac_0_10"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1101032133217908679620175
|
11010321332179086796201754513730817611174069860642884581087790134363510242499391127931352384842938995402671298594040176429177488638833488690379072568895418
| 2025-04-16T16:46:49
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -83.231407
|
[
[
0.47828513383865356,
-0.5225411057472229,
0.09178584069013596
],
[
-1.404547929763794,
0.7872488498687744,
-0.40127649903297424
],
[
1.114620566368103,
-0.1373669058084488,
0.3170107305049896
],
[
0.24280013144016266,
0.2218310385942459,
0.11508201062679291
],
[
-0.35436317324638367,
0.008913950063288212,
-0.07001481205224991
],
[
-0.9080601334571838,
-1.9438995122909546,
-0.5164862871170044
],
[
-0.5024755597114563,
0.29733070731163025,
0.4233991503715515
],
[
1.3336906433105469,
1.288528561592102,
0.040295250713825226
]
] |
[
[
-11.856279373168945,
0.26906800270080566,
0.5774340033531189
],
[
0.26906800270080566,
-9.6718168258667,
0.921720027923584
],
[
0.5774340033531189,
0.921720027923584,
-3.182102918624878
]
] | true
| null | null | null | null | null | 2.206825
| 1.129165
| null |
CO_2331259742312855124866737
|
2331259742312855124866737982389349247344276931118263039427077992526472950749786620087658851684890957881537805364838605887670879605980099795342211833020281
|
3379690792488259470632768733324873440656855923062227160324894561660003020913611763289598053872879728511300441605551660414331376546202360686676584311453161
|
[
[
2.790102005004883,
-4.8325982093811035,
-1.4497790336608887
],
[
2.790102005004883,
4.8325982093811035,
1.4497790336608887
],
[
0,
0,
5.058008193969727
]
] |
[
[
2.7898900508880615,
-4.795777797698975,
-0.24688400328159332
],
[
0.07500500231981277,
-0.0802450031042099,
3.783858060836792
],
[
4.086278915405273,
-2.286716938018799,
-0.11225000023841858
],
[
4.1682257652282715,
-2.3398780822753906,
2.3991949558258057
],
[
4.213025093078613,
2.305540084838867,
2.6693129539489746
],
[
1.4664909839630127,
-2.406693935394287,
3.7252190113067627
],
[
2.825489044189453,
0.020955000072717667,
1.2757740020751953
],
[
2.696410894393921,
-0.08237800002098083,
3.8382489681243896
]
] |
[
true,
true,
true
] |
Mo8
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T750_6_mp-1056004_elastic_B222_dist03_8_12"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1426/MD_1546279540348808226191426.json
| null |
{"materials-project-id": "mp-1056004", "hash": "1546279540348808226191426280339017982600682782567448803308393499565995436710989199120281085154028338732977293131397308549833343550702523976283983782478882", "id": "MD_1546279540348808226191426"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_5464558337148829649021156
|
5464558337148829649021156448626383700909958592562497498687110964419739067860512142604872200368713962601041244333892631205912615773462072364177605732927144
| 2025-04-16T17:36:02
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -76.010208
|
[
[
0.07742763310670853,
-0.054789211601018906,
-0.49230048060417175
],
[
-0.16097603738307953,
0.06878578662872314,
0.4558923840522766
],
[
0.10512036085128784,
-0.022967830300331116,
-0.5204983353614807
],
[
0.11644768714904785,
-0.07346940785646439,
0.5832897424697876
],
[
-0.14714576303958893,
0.05664455145597458,
-0.5811551213264465
],
[
-0.07227455824613571,
-0.2392684370279312,
0.5288031697273254
],
[
-0.07700520753860474,
0.09016665071249008,
-0.48416680097579956
],
[
0.15839633345603943,
0.17491205036640167,
0.5099232196807861
]
] |
[
[
-12.369693756103516,
0.010219999589025974,
0.09274700284004211
],
[
0.010219999589025974,
-12.348252296447754,
-0.1431329995393753
],
[
0.09274700284004211,
-0.1431329995393753,
-7.084136962890625
]
] | true
| null | null | null | null | null | 0.602164
| 0.545992
| null |
CO_1288604902931814530465454
|
12886049029318145304654545503759313279034743909362663595145661348090905152559155926965302148667940716912993960369434465134041211710146019530682316283235611
|
7331967980066564296439397295871846769592947558237479111805062706256413795107649900471409640448855162390827908438538660840838131166567191848947220094104461
|
[
[
2.773858070373535,
-4.804463863372803,
0
],
[
2.773858070373535,
4.804463863372803,
0
],
[
0,
0,
6.45423698425293
]
] |
[
[
2.7740490436553955,
-4.798114776611328,
1.231793999671936
],
[
0.014863000251352787,
-0.012880999594926834,
3.723771095275879
],
[
4.144730091094971,
-2.3875539302825928,
1.2489360570907593
],
[
4.157958030700684,
-2.395953893661499,
3.730397939682007
],
[
4.165421962738037,
2.3903698921203613,
1.2356690168380737
],
[
1.398753046989441,
-2.3930718898773193,
3.7168800830841064
],
[
2.778693914413452,
0.0024580000899732113,
1.2413289546966553
],
[
2.756395101547241,
-0.014182000420987606,
3.730415105819702
]
] |
[
true,
true,
true
] |
Mo8
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter1_6_mp-1056004_elastic_B222_dist03_4_3"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1426/MD_1546279540348808226191426.json
| null |
{"materials-project-id": "mp-1056004", "hash": "1546279540348808226191426280339017982600682782567448803308393499565995436710989199120281085154028338732977293131397308549833343550702523976283983782478882", "id": "MD_1546279540348808226191426"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_5460585187347076789056988
|
5460585187347076789056988519347782736155142177286163711948237731489136260322558734159580409165311942044113631351961052001471931471658367978722188166977037
| 2025-04-16T21:38:17
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -174.963257
|
[
[
-0.6403520703315735,
-1.587288498878479,
1.6495288610458374
],
[
-1.1911344528198242,
1.8861403465270996,
1.656679630279541
],
[
1.0628201961517334,
-1.3903312683105469,
1.58344566822052
],
[
1.1608948707580566,
-0.6241186857223511,
-3.2430317401885986
],
[
-3.206808567047119,
2.110146999359131,
0.10073231160640717
],
[
-1.1007920503616333,
-0.18418121337890625,
-0.06438353657722473
],
[
0.8639606833457947,
-1.0507439374923706,
-1.2792564630508423
],
[
-0.1602778136730194,
-0.3961009979248047,
0.5256099700927734
],
[
-0.6644988059997559,
0.5284830331802368,
-0.6115633845329285
],
[
1.3337554931640625,
0.3665359914302826,
0.3724360167980194
],
[
1.6050957441329956,
-0.9052325487136841,
-0.7620114684104919
],
[
-0.04319994896650314,
-0.043894749134778976,
0.014008039608597755
],
[
-0.8964151740074158,
0.580580472946167,
0.7389141321182251
],
[
0.9825510382652283,
0.3903293013572693,
-0.2201353758573532
],
[
1.9272058010101318,
0.25020933151245117,
-0.7613874077796936
],
[
-1.8485394716262817,
0.4600866436958313,
-1.1732956171035767
],
[
0.8157925605773926,
-0.3905532658100128,
1.4737286567687988
]
] |
[
[
34.422645568847656,
0.0557590015232563,
-4.141326904296875
],
[
0.0557590015232563,
32.133235931396484,
5.922110080718994
],
[
-4.141326904296875,
5.922110080718994,
27.228328704833984
]
] | true
| null | null | null | null | null | 3.840116
| 1.852209
| null |
CO_8099884807184390005120146
|
8099884807184390005120146102137647287083416430198377787297299530821901993737626497562697995631234066985918831642291829035094263551174207950429187086401116
|
11736103754218191118489728551315621590886231647137307635216245443230195607979052427657066061762218914440536903437338752455381062653934787138458253787039343
|
[
[
6.393789768218994,
0,
0
],
[
0,
6.393789768218994,
0
],
[
0,
0,
6.393789768218994
]
] |
[
[
1.4678349494934082,
1.5166269540786743,
1.401574969291687
],
[
5.227039813995361,
4.501155853271484,
1.6060190200805664
],
[
4.521140098571777,
1.6938960552215576,
1.4190709590911865
],
[
6.281219959259033,
3.022183895111084,
0.23514199256896973
],
[
1.3525689840316772,
4.752929210662842,
2.1149649620056152
],
[
2.6214349269866943,
2.47501802444458,
5.719532012939453
],
[
3.01705002784729,
4.045574188232422,
0.9538639783859253
],
[
1.35076105594635,
0.9771490097045898,
4.397445201873779
],
[
6.325401782989502,
2.9092280864715576,
3.4787518978118896
],
[
3.1554958820343018,
6.066154956817627,
3.036937952041626
],
[
4.595367908477783,
1.4174790382385254,
4.755925178527832
],
[
5.965394973754883,
6.368773937225342,
3.162216901779175
],
[
1.5099109411239624,
4.654804229736328,
4.835751056671143
],
[
2.986182928085327,
2.900892972946167,
3.2534019947052
],
[
4.4725189208984375,
4.546753883361816,
4.928351879119873
],
[
3.3224899768829346,
6.30106782913208,
0.106843002140522
],
[
6.223299026489258,
6.24541711807251,
6.201745986938477
]
] |
[
true,
true,
true
] |
Mo17
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 17
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter2_0_mp-129_interstitials_BCC2_db100_2000_2"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/7779/MD_2752402640170085491037779.json
| null |
{"materials-project-id": "mp-129", "temperature": 2000, "hash": "2752402640170085491037779625583173432485640205549257074432955249789210333243706007248538934342899300701005104319381149233012168703666164255726158527965535", "id": "MD_2752402640170085491037779"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_5467901845255523589376745
|
5467901845255523589376745112459079151104084463097664271072915259756496877502964250058221243813506252540744944229825689541531774477977026217710306148365567
| 2025-04-16T21:13:40
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -132.039551
|
[
[
0.3358150124549866,
-1.3145475387573242,
-1.8840433359146118
],
[
0.9946205615997314,
-0.7314978241920471,
-4.041635036468506
],
[
0.5929447412490845,
0.5169249176979065,
-0.26680508255958557
],
[
2.650217294692993,
3.010099172592163,
0.9119622707366943
],
[
-0.1694972962141037,
-2.3630318641662598,
0.5426654815673828
],
[
1.4102877378463745,
0.8487534523010254,
-2.893610715866089
],
[
-2.3438498973846436,
1.469469428062439,
1.2326263189315796
],
[
-5.095142364501953,
-1.1161044836044312,
-1.703051209449768
],
[
2.297051191329956,
2.7462546825408936,
3.4128835201263428
],
[
1.7545111179351807,
0.58750319480896,
0.9355401992797852
],
[
0.5739407539367676,
-1.5308215618133545,
2.0642032623291016
],
[
0.39120814204216003,
0.03840531036257744,
2.0845508575439453
],
[
-1.6908868551254272,
-0.9760965704917908,
0.822614312171936
],
[
1.3556556701660156,
1.457439661026001,
-2.006349802017212
],
[
-0.3290705382823944,
-2.346039056777954,
2.8504302501678467
],
[
-2.72760009765625,
-0.297118604183197,
-2.0621488094329834
]
] |
[
[
207.1308135986328,
-1.908390998840332,
4.254613876342773
],
[
-1.908390998840332,
216.8422088623047,
-2.6318271160125732
],
[
4.254613876342773,
-2.6318271160125732,
207.06454467773438
]
] | true
| null | null | null | null | null | 5.486943
| 3.101494
| null |
CO_8638006670553308918408780
|
8638006670553308918408780697906535603988363974641767616064195108365000928968022904355763515591270992587562660903641760332967278030143264901123055522191742
|
11961934254317392857029150439444866894632970701678310058688404689857345167160642443956808379473519456679555654158679935255734648019581552589600106799337723
|
[
[
6.335236072540283,
0,
0
],
[
0,
4.434665203094482,
0
],
[
0,
0,
6.335236072540283
]
] |
[
[
4.896114826202393,
0.40113601088523865,
0.5560399889945984
],
[
1.157302975654602,
2.481698989868164,
3.108043909072876
],
[
0.5698249936103821,
1.6210730075836182,
0.4134109914302826
],
[
5.890373229980469,
0.13614100217819214,
2.574345111846924
],
[
2.8498289585113525,
0.47577399015426636,
5.643279075622559
],
[
1.787168025970459,
0.28859201073646545,
3.6447761058807373
],
[
4.403781890869141,
2.571002960205078,
6.121805191040039
],
[
3.9742040634155273,
1.765212059020996,
3.509619951248169
],
[
2.610013961791992,
1.6329289674758911,
1.3020349740982056
],
[
2.164452075958252,
2.5680220127105713,
5.093459129333496
],
[
1.166105031967163,
3.8984251022338867,
0.874517023563385
],
[
0.17730699479579926,
3.806886911392212,
5.100365161895752
],
[
5.423491954803467,
2.538100004196167,
1.9352309703826904
],
[
5.889434814453125,
1.5296059846878052,
4.680914878845215
],
[
3.297528028488159,
3.963160991668701,
1.881564974784851
],
[
4.42495584487915,
3.898996114730835,
4.242477893829346
]
] |
[
true,
true,
true
] |
Mo16
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter2_0_mp-129_elastic_B222_dist03_3_2000_4"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/7779/MD_2752402640170085491037779.json
| null |
{"materials-project-id": "mp-129", "temperature": 2000, "hash": "2752402640170085491037779625583173432485640205549257074432955249789210333243706007248538934342899300701005104319381149233012168703666164255726158527965535", "id": "MD_2752402640170085491037779"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_5457231621596880612250731
|
5457231621596880612250731387367221595799511601923485768030802732058460114839599827693914748035208687072876523372084411074765538622674999434717020590432287
| 2025-04-16T18:52:13
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -76.211327
|
[
[
1.6569092273712158,
-3.351517677307129,
0.03452128916978836
],
[
1.1999207735061646,
-2.967975616455078,
-0.1185149997472763
],
[
2.4931437969207764,
-2.076735019683838,
0.0985972136259079
],
[
2.6498990058898926,
-1.971019983291626,
0.12690499424934387
],
[
-2.71964430809021,
2.080482244491577,
-0.08795437216758728
],
[
-2.275264263153076,
1.5090596675872803,
-0.07130315899848938
],
[
-1.621939778327942,
3.4631636142730713,
0.05105463042855263
],
[
-1.3829602003097534,
3.314635992050171,
-0.033301860094070435
]
] |
[
[
15.156262397766113,
-16.11533546447754,
0.08240099996328354
],
[
-16.11533546447754,
17.80801773071289,
-0.062470000237226486
],
[
0.08240099996328354,
-0.062470000237226486,
21.775171279907227
]
] | true
| null | null | null | null | null | 3.8245
| 3.383296
| null |
CO_8299314428925990192450896
|
8299314428925990192450896150411856767061120766759385491303484328313729572837962944178489209939456424281069477800991195917472203514624848799514268453773182
|
3202760777310319417410680472973611261242164611911741182870645682782414028389763586495998620369053368419459247618221819203264039289997585786832623350830388
|
[
[
2.773858070373535,
-3.972306966781616,
0
],
[
2.773858070373535,
5.636620998382568,
0
],
[
0,
0,
4.9647979736328125
]
] |
[
[
0.004184999968856573,
0.0017160000279545784,
1.2277690172195435
],
[
0.026541000232100487,
-0.02764200046658516,
3.7228200435638428
],
[
1.3682490587234497,
2.419900894165039,
1.2541320323944092
],
[
1.3886430263519287,
2.4070820808410645,
3.733086109161377
],
[
4.1618170738220215,
3.2210381031036377,
1.233680009841919
],
[
4.173080921173096,
3.2530999183654785,
3.7122409343719482
],
[
2.777406930923462,
0.011850999668240547,
1.2424139976501465
],
[
2.74322509765625,
-0.013803999871015549,
3.733051061630249
]
] |
[
true,
true,
true
] |
Mo8
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter1_6_mp-1056004_elastic_B222_dist03_6_9"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1426/MD_1546279540348808226191426.json
| null |
{"materials-project-id": "mp-1056004", "hash": "1546279540348808226191426280339017982600682782567448803308393499565995436710989199120281085154028338732977293131397308549833343550702523976283983782478882", "id": "MD_1546279540348808226191426"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_5457050530846444125862403
|
5457050530846444125862403678124557081309415716280526069602380383099472688613776234982077124290611862573661193760945832735164566228744726973915077944968741
| 2025-04-16T16:30:52
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -328.898529
|
[
[
-0.5894685983657837,
0.6099146604537964,
-0.578900933265686
],
[
0.030538739636540413,
1.4920454025268555,
-1.1527433395385742
],
[
0.05440150946378708,
-0.7283958196640015,
-0.6999343633651733
],
[
0.017542900517582893,
-0.8825730681419373,
0.4553731381893158
],
[
-0.0016889000544324517,
2.079840660095215,
-1.225847601890564
],
[
-0.7527901530265808,
0.6098183393478394,
-0.6693864464759827
],
[
-0.08280207961797714,
-0.6252338290214539,
0.11208102107048035
],
[
0.23314513266086578,
-0.1535533368587494,
-0.11884841322898865
],
[
-0.01634664088487625,
0.30482351779937744,
0.29885348677635193
],
[
0.14415669441223145,
1.4137301445007324,
-0.3155318796634674
],
[
0.1561051458120346,
-0.9225874543190002,
0.6960625648498535
],
[
-0.05390644818544388,
-1.3764190673828125,
1.287842035293579
],
[
-0.3598356544971466,
0.7972803711891174,
-0.2752601206302643
],
[
-0.2853303551673889,
0.4068933427333832,
0.30568215250968933
],
[
-0.1796913594007492,
-1.0170550346374512,
1.020907998085022
],
[
0.2577474117279053,
-1.990460991859436,
0.8869158625602722
],
[
0.03255511820316315,
1.5096772909164429,
-0.6045683026313782
],
[
0.3341863751411438,
2.2952847480773926,
-1.3596947193145752
],
[
0.34655505418777466,
-0.34015092253685,
-0.09758585691452026
],
[
-0.4323657155036926,
-0.277072012424469,
0.18897025287151337
],
[
0.588749349117279,
1.35736882686615,
-0.894722580909729
],
[
0.18177984654903412,
0.544653058052063,
-0.8958508968353271
],
[
-0.12811724841594696,
-0.23177485167980194,
0.6098706722259521
],
[
0.22112995386123657,
-0.45912835001945496,
0.10299418866634369
],
[
0.44439753890037537,
0.3483232855796814,
-0.07374324649572372
],
[
-0.268534779548645,
0.09029068797826767,
0.06543242931365967
],
[
-0.3216509521007538,
-1.509442687034607,
1.268479585647583
],
[
0.3007153570652008,
-2.04006028175354,
0.6649138927459717
],
[
-0.02416178025305271,
0.5460204482078552,
-0.325111985206604
],
[
0.33504852652549744,
0.4626466631889343,
-0.251900315284729
],
[
0.27619707584381104,
-0.9962406158447266,
0.3817565143108368
],
[
-0.4583527147769928,
-1.3182066679000854,
1.1935534477233887
]
] |
[
[
10.432093620300293,
-0.3879620134830475,
0.20755699276924133
],
[
-0.3879620134830475,
32.592220306396484,
-9.140390396118164
],
[
0.20755699276924133,
-9.140390396118164,
8.764394760131836
]
] | true
| null | null | null | null | null | 2.688639
| 1.190438
| null |
CO_9245086918411790223755794
|
924508691841179022375579495166016374195255339489907377337704723927608869426904501089350609075202376624119704199670045324972425008941541618643278065682865
|
1463657521418477649089197243429229127548474907403897694746516547391392231007402979497172377929920390576553854697247823118085392901808826020384713531898243
|
[
[
8.023971557617188,
0,
0
],
[
0,
8.023971557617188,
-2.4071919918060303
],
[
0,
0,
8.023971557617188
]
] |
[
[
0.003872999921441078,
0.05883200094103813,
7.983806133270264
],
[
0.060148999094963074,
8.016645431518555,
1.5920469760894775
],
[
7.971890926361084,
4.073784828186035,
0.03117400035262108
],
[
8.019761085510254,
4.042692184448242,
4.040139198303223
],
[
4.035074234008789,
8.0234956741333,
5.587734222412109
],
[
4.057352066040039,
0.06889499723911285,
3.9765210151672363
],
[
4.035212993621826,
4.029870986938477,
0.007060000207275152
],
[
3.9555160999298096,
3.971579074859619,
4.03778076171875
],
[
7.980928897857666,
1.9997090101242065,
1.9986399412155151
],
[
7.990245819091797,
1.8996829986572266,
6.023212909698486
],
[
8.01675796508789,
5.972884178161621,
2.044490098953247
],
[
0.05576299875974655,
6.028080940246582,
6.0271100997924805
],
[
4.043306827545166,
1.9752010107040405,
1.9699130058288574
],
[
4.04653787612915,
1.9948840141296387,
6.016236782073975
],
[
4.058577060699463,
5.968835830688477,
2.007560968399048
],
[
3.977682113647461,
6.079687118530273,
6.08404016494751
],
[
2.01452898979187,
8.017870903015137,
-0.5203729867935181
],
[
2.005297899246216,
7.978362083435059,
3.6507630348205566
],
[
1.9412649869918823,
3.9720990657806396,
2.0199759006500244
],
[
2.065825939178467,
3.933993101119995,
6.069028854370117
],
[
5.961598873138428,
0.000299000006634742,
2.0064589977264404
],
[
5.990375995635986,
0.06194699928164482,
6.003903865814209
],
[
6.021399974822998,
3.958005905151367,
2.005305051803589
],
[
5.983966827392578,
4.05695104598999,
5.97760009765625
],
[
1.9200170040130615,
2.070620059967041,
-0.034279998391866684
],
[
2.027456045150757,
2.04972505569458,
3.94856595993042
],
[
2.03106689453125,
6.0121870040893555,
0.03584500029683113
],
[
2.0263350009918213,
6.010852813720703,
4.015944004058838
],
[
6.035088062286377,
2.022214889526367,
0.02121799997985363
],
[
6.001841068267822,
2.0291459560394287,
4.030943870544434
],
[
6.030279159545898,
5.9856181144714355,
0.033656999468803406
],
[
6.042551040649414,
6.018898963928223,
4.014820098876953
]
] |
[
true,
true,
true
] |
Mo32
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T750_3_mp-8637_elastic_B222_dist03_9_0"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/2513/MD_6966233607090115772682513.json
| null |
{"materials-project-id": "mp-8637", "hash": "6966233607090115772682513866328493864257802604788524296728866462601494288840305587996997246366084672544881309975060598897334822454883723648657276032455554", "id": "MD_6966233607090115772682513"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_5476681742054843077472718
|
5476681742054843077472718090110815377544687664245097077317027768566630920177079478943649960897434491888487295061759527459700411512591786985575515878609941
| 2025-04-16T18:32:26
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -109.846611
|
[
[
-0.22647881507873535,
-0.6946282982826233,
-0.4552402198314667
],
[
0.9808971285820007,
0.8281970024108887,
0.3927808701992035
],
[
0.19698621332645416,
0.1555701047182083,
0.8392831087112427
],
[
-1.0809450149536133,
0.4502457082271576,
-0.2340758740901947
],
[
0.13415296375751495,
-0.7120878100395203,
0.4496290981769562
],
[
-1.0616732835769653,
-0.4125112295150757,
-0.14685994386672974
],
[
-0.3657887578010559,
-0.9144983291625977,
2.414644479751587
],
[
1.236567735671997,
0.8005865216255188,
-0.3941293954849243
],
[
-0.008736980147659779,
-0.8547213077545166,
0.07388419657945633
],
[
-0.8756087422370911,
0.530157208442688,
-0.45989975333213806
],
[
-0.1320771872997284,
2.1293587684631348,
-1.2243670225143433
],
[
1.1776883602142334,
0.13892245292663574,
0.43395984172821045
],
[
-0.27800512313842773,
1.1452590227127075,
0.6980812549591064
],
[
-2.175368547439575,
0.6103499531745911,
0.008749029599130154
],
[
0.24947069585323334,
-1.2075287103652954,
-0.9053248763084412
],
[
1.970436692237854,
-1.0543410778045654,
-0.6453635096549988
],
[
0.25850749015808105,
-0.9382850527763367,
-0.8455206751823425
]
] |
[
[
320.64422607421875,
1.5005789995193481,
1.713049054145813
],
[
1.5005789995193481,
318.14544677734375,
5.059515953063965
],
[
1.713049054145813,
5.059515953063965,
312.6700134277344
]
] | true
| null | null | null | null | null | 2.607799
| 1.463782
| null |
CO_8005761430076988651118942
|
8005761430076988651118942758430831204234671151307005169043765148220825328273971191984693712519885048930960562942012563692316553863990148343771550900149535
|
1656366056748114075062054114681251092096257597500765413478312848011007210554875707469202795453822594936137086193348028457687485717381767489304813760898059
|
[
[
5.519999980926514,
0,
0
],
[
0,
5.519999980926514,
0
],
[
0,
0,
5.519999980926514
]
] |
[
[
5.485834121704102,
5.234724044799805,
5.277190208435059
],
[
1.6915500164031982,
1.4768309593200684,
1.6126339435577393
],
[
2.729491949081421,
0.0102530000731349,
0.02621000073850155
],
[
3.8857738971710205,
1.439635992050171,
1.5736500024795532
],
[
5.499549865722656,
2.9685239791870117,
5.397004127502441
],
[
1.4134130477905273,
4.190570831298828,
1.4080489873886108
],
[
2.7646470069885254,
2.8303260803222656,
5.47491979598999
],
[
4.081984043121338,
4.146214008331299,
1.4216949939727783
],
[
5.515966892242432,
5.505507946014404,
2.8495609760284424
],
[
1.419950008392334,
1.3822400569915771,
4.212286949157715
],
[
2.7561309337615967,
5.4243550300598145,
2.8819010257720947
],
[
4.086647987365723,
1.4018449783325195,
4.193087100982666
],
[
0.007249000016599894,
2.765662908554077,
2.7585480213165283
],
[
1.4746140241622925,
4.104191780090332,
4.107754230499268
],
[
2.767569065093994,
2.870163917541504,
2.882603883743286
],
[
4.036121845245361,
4.164797782897949,
4.120896816253662
],
[
0.06350599974393845,
1.1441550254821777,
0.8620100021362305
]
] |
[
true,
true,
true
] |
Mo17
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 17
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T750_0_mp-129_interstitials_BCC2_interOh_11"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6994/MD_1218455025909496628366994.json
| null |
{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_5478492916677354320689020
|
5478492916677354320689020047762126880208473245356121387754603874579164350504901269984154541943088486706817997273476199221090570259691983179044133843616293
| 2025-04-16T18:04:10
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -184.295044
|
[
[
13.971270561218262,
-0.2609928846359253,
0.056043658405542374
],
[
13.502558708190918,
0.046183180063962936,
-0.07751423865556717
],
[
0.5241039395332336,
-16.7386531829834,
1.9138411283493042
],
[
0.23914292454719543,
-16.259521484375,
2.1223912239074707
],
[
0.4479553997516632,
16.7789363861084,
-1.8911685943603516
],
[
0.22385449707508087,
15.937382698059082,
-2.1788318157196045
],
[
-14.381155014038086,
0.1589922159910202,
0.08293067663908005
],
[
-13.427889823913574,
0.26225337386131287,
-0.12209822982549667
],
[
14.531070709228516,
-0.18392707407474518,
0.1918572038412094
],
[
14.408714294433594,
0.15410880744457245,
-0.19239775836467743
],
[
0.3228316307067871,
-16.29298210144043,
-2.0533456802368164
],
[
-0.6300440430641174,
-16.648195266723633,
-2.091529607772827
],
[
0.19894710183143616,
16.391653060913086,
2.180011034011841
],
[
0.5531682968139648,
16.43817138671875,
2.0977916717529297
],
[
-14.619283676147461,
0.1633845567703247,
-0.11365866661071777
],
[
-13.85774040222168,
-0.02280803956091404,
-0.03394040837883949
],
[
13.730283737182617,
-0.5024982690811157,
0.039201121777296066
],
[
13.939141273498535,
-0.17415751516819,
-0.029674550518393517
],
[
-0.16209809482097626,
-15.817481994628906,
-0.04460505023598671
],
[
-1.0527976751327515,
-15.277749061584473,
0.09569547325372696
],
[
0.473158597946167,
16.46204948425293,
-0.005592249799519777
],
[
0.5292325615882874,
16.048845291137695,
-0.20428206026554108
],
[
-14.499113082885742,
-0.49745628237724304,
0.32088711857795715
],
[
-13.986523628234863,
-0.7991956472396851,
0.10787972062826157
],
[
14.824090957641602,
0.5265602469444275,
-0.005317919887602329
],
[
13.934674263000488,
0.5466032028198242,
0.10518386960029602
],
[
0.284804105758667,
-16.692663192749023,
-0.2232360541820526
],
[
0.4776688814163208,
-16.460363388061523,
-0.022556660696864128
],
[
-1.046857237815857,
15.998180389404297,
-0.015103540383279324
],
[
-0.5127794146537781,
15.911991119384766,
0.17841793596744537
],
[
-14.565191268920898,
0.43541768193244934,
-0.18879735469818115
],
[
-14.375982284545898,
0.36803123354911804,
0.0016070699784904718
]
] |
[
[
614.234375,
-0.19911199808120728,
-0.7805169820785522
],
[
-0.19911199808120728,
531.73681640625,
-0.5967869758605957
],
[
-0.7805169820785522,
-0.5967860221862793,
332.7432861328125
]
] | true
| null | null | null | null | null | 16.891119
| 15.249731
| null |
CO_7767903664436281753039046
|
7767903664436281753039046801845125913869594238335041747503345334094237464761950956526937403153678386145829175929045770685595533143597200209606682694284875
|
3376150249455397874662615001772545356669479503483976653065025824289884388662066071257214931543667360268682024385242159556378780295588959656100780795005092
|
[
[
2.765146017074585,
-3.3525619506835938,
0
],
[
2.765146017074585,
3.3525619506835938,
0
],
[
0,
0,
19.27695655822754
]
] |
[
[
0.09303899854421616,
0.006852000020444393,
19.271223068237305
],
[
0.10159999877214432,
-0.006066000089049339,
9.638466835021973
],
[
4.139021873474121,
-1.0530879497528076,
0.01602100022137165
],
[
4.147069931030273,
-1.0564099550247192,
9.653560638427734
],
[
4.153265953063965,
1.0619510412216187,
19.264814376831055
],
[
4.157591819763184,
1.0728859901428223,
9.623382568359375
],
[
2.6752829551696777,
0.005818000063300133,
0.0014669999945908785
],
[
2.6638290882110596,
-0.00607800018042326,
9.643292427062988
],
[
0.08556800335645676,
-0.003287999890744686,
4.818451881408691
],
[
0.08721199631690979,
-0.02276800014078617,
14.458396911621094
],
[
4.146850109100342,
-1.070067048072815,
4.815213203430176
],
[
4.155090808868408,
-1.0598390102386475,
14.446739196777344
],
[
4.154049873352051,
1.0577499866485596,
4.822214126586914
],
[
4.156004905700684,
1.0622659921646118,
14.466970443725586
],
[
2.679543972015381,
-0.005047000013291836,
4.816524028778076
],
[
2.666412115097046,
0.017595000565052032,
14.468704223632812
],
[
1.4753079414367676,
-0.8069009780883789,
7.206577777862549
],
[
1.4744290113449097,
-0.8143829703330994,
16.87852668762207
],
[
2.750744104385376,
1.4840790033340454,
7.231533050537109
],
[
2.7720530033111572,
1.4796910285949707,
16.877933502197266
],
[
2.7577691078186035,
-3.0904650688171387,
7.231513023376465
],
[
2.763777017593384,
-3.079754114151001,
16.866411209106445
],
[
4.053945064544678,
-0.8136150240898132,
7.229267120361328
],
[
4.04954195022583,
-0.7947360277175903,
16.85923194885254
],
[
1.4617600440979004,
0.812703013420105,
2.4026970863342285
],
[
1.4796379804611206,
0.808929979801178,
12.035379409790039
],
[
2.773266077041626,
3.088192939758301,
2.413198947906494
],
[
2.7731659412384033,
3.08964204788208,
12.046512603759766
],
[
2.7633988857269287,
-1.4880059957504272,
2.4143970012664795
],
[
2.759253978729248,
-1.4872479438781738,
12.053065299987793
],
[
4.055749893188477,
0.801393985748291,
2.4137508869171143
],
[
4.0594258308410645,
0.8080480098724365,
12.04586124420166
]
] |
[
true,
true,
true
] |
Mo32
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter1_4_mp-1066523_elastic_B222_dist03_3_9"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3732/MD_3822345200460885929033732.json
| null |
{"materials-project-id": "mp-1066523", "hash": "3822345200460885929033732018831922989850783407511352836251855659212757348074927520673720814350514086619187073101426284816541128616508798286383136872140662", "id": "MD_3822345200460885929033732"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_5470706888087481341611283
|
5470706888087481341611283590628845644184635054195040222354462978771251826288360235946788475115355024820407736282073844314754450797325041045004655091340384
| 2025-04-16T16:26:36
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -316.174927
|
[
[
-0.7842003703117371,
0.26939305663108826,
0.07352033257484436
],
[
0.013725889846682549,
0.3794079124927521,
-0.1320827603340149
],
[
0.13681913912296295,
0.4587537348270416,
0.21437852084636688
],
[
0.27110999822616577,
0.3574402332305908,
0.015340009704232216
],
[
-0.06949128955602646,
0.938432514667511,
0.35727831721305847
],
[
-0.9902333617210388,
-0.285641074180603,
0.03147245943546295
],
[
0.03392991051077843,
-0.41321396827697754,
0.10086412727832794
],
[
0.21614639461040497,
0.701228678226471,
-0.21820658445358276
],
[
-0.028542110696434975,
0.004280120134353638,
0.002543990034610033
],
[
0.40121445059776306,
-0.4585619866847992,
-0.18194158375263214
],
[
-0.1870378851890564,
-0.5863303542137146,
0.049799978733062744
],
[
-0.35856518149375916,
-0.5845608711242676,
-0.019949600100517273
],
[
-0.6080141663551331,
0.48152247071266174,
-0.5602247714996338
],
[
-0.4229274392127991,
-0.37162700295448303,
0.6101939082145691
],
[
-0.41597700119018555,
-0.30116716027259827,
0.5098674893379211
],
[
0.47494539618492126,
-0.8489161133766174,
-0.9058859944343567
],
[
0.11033471673727036,
0.42438215017318726,
0.37892580032348633
],
[
0.33573320508003235,
1.4653831720352173,
-0.6846402287483215
],
[
0.6468544006347656,
0.2749212980270386,
-0.43735867738723755
],
[
-0.5873346328735352,
0.5017432570457458,
-0.16860002279281616
],
[
0.5155638456344604,
-0.3616892695426941,
-0.06518395990133286
],
[
0.3640565276145935,
-0.1218622475862503,
-0.20951807498931885
],
[
-0.05035588890314102,
-0.22702789306640625,
0.012645919807255268
],
[
-0.24054238200187683,
0.4007749557495117,
-0.35870400071144104
],
[
0.7063607573509216,
-0.09891542047262192,
0.31413403153419495
],
[
-0.23125916719436646,
-0.916452169418335,
0.46883973479270935
],
[
-0.4828017055988312,
-1.1626880168914795,
0.5421968698501587
],
[
0.4669930934906006,
-0.24674071371555328,
-0.3106706142425537
],
[
0.2560407817363739,
0.4302884638309479,
0.0426962785422802
],
[
0.4548327624797821,
0.44788530468940735,
0.25859391689300537
],
[
0.30926936864852905,
-0.27568140625953674,
0.04812692105770111
],
[
-0.2566094994544983,
-0.27456358075141907,
0.2215767651796341
]
] |
[
[
-29.25851058959961,
0.03784700110554695,
-0.21011899411678314
],
[
0.03784700110554695,
-55.96149444580078,
-0.22399300336837769
],
[
-0.21011899411678314,
-0.22399300336837769,
-56.7260627746582
]
] | true
| null | null | null | null | null | 1.651907
| 0.714095
| null |
CO_7245881680492151588260206
|
7245881680492151588260206183118339408611716566522282961403957091861642529867431752315403581645068113518807157990001090837241590136826805613687046775911949
|
5387184598773447133805226487461708211834299283023651673351787029170335753246985900722310379698664882428742488149977310007767293961197186808758056988143845
|
[
[
10.431163787841797,
0,
0
],
[
0,
8.023971557617188,
0
],
[
0,
0,
8.023971557617188
]
] |
[
[
0.00417400011792779,
0.07121100276708603,
7.972536087036133
],
[
0.10374800115823746,
7.975541114807129,
4.0148091316223145
],
[
10.345861434936523,
4.133969783782959,
0.059324000030756
],
[
10.429635047912598,
4.082132816314697,
4.054469108581543
],
[
4.048079013824463,
7.990365028381348,
8.003772735595703
],
[
4.079369068145752,
0.07930699735879898,
3.9720098972320557
],
[
4.050983905792236,
4.048460960388184,
0.011150999926030636
],
[
3.916337013244629,
3.9614689350128174,
4.05206298828125
],
[
10.360812187194824,
1.9877179861068726,
1.992102026939392
],
[
10.378632545471191,
1.8008019924163818,
6.029191970825195
],
[
10.416666030883789,
5.968772888183594,
2.0532190799713135
],
[
0.09404099732637405,
6.0695719718933105,
6.008112907409668
],
[
4.057908058166504,
1.9461920261383057,
1.9418610334396362
],
[
4.065544128417969,
1.9722930192947388,
6.021943092346191
],
[
4.085571765899658,
5.967308044433594,
1.993548035621643
],
[
3.956347942352295,
6.155731201171875,
6.09566593170166
],
[
2.0242080688476562,
7.980000972747803,
1.8303719758987427
],
[
2.0076379776000977,
7.919031143188477,
6.101326942443848
],
[
1.903041958808899,
3.9578769207000732,
2.022614002227783
],
[
2.1040990352630615,
3.8959178924560547,
6.098913192749023
],
[
5.922648906707764,
7.98137903213501,
2.0271809101104736
],
[
5.972649097442627,
0.06965400278568268,
6.01334285736084
],
[
6.0225510597229,
3.9264779090881348,
1.9994150400161743
],
[
5.953801155090332,
4.103013038635254,
5.943278789520264
],
[
1.867691993713379,
2.1038029193878174,
7.972774028778076
],
[
2.0422849655151367,
2.0590391159057617,
3.91162109375
],
[
2.0470399856567383,
6.033898830413818,
0.042034998536109924
],
[
2.045991897583008,
6.0472412109375,
3.995384931564331
],
[
6.04840612411499,
2.027595043182373,
0.040008001029491425
],
[
5.991646766662598,
2.0404980182647705,
4.049882888793945
],
[
6.037741184234619,
5.996072769165039,
0.03958100080490112
],
[
6.05833101272583,
6.055179119110107,
3.9960670471191406
]
] |
[
true,
true,
true
] |
Mo32
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T750_3_mp-8637_elastic_B222_dist03_0_1"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/2513/MD_6966233607090115772682513.json
| null |
{"materials-project-id": "mp-8637", "hash": "6966233607090115772682513866328493864257802604788524296728866462601494288840305587996997246366084672544881309975060598897334822454883723648657276032455554", "id": "MD_6966233607090115772682513"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_5474883580042334438806614
|
5474883580042334438806614977822843790672698969399224924234394082265311587097259570959041643902347092043416769201388745813943042526169295001679450837619521
| 2025-04-16T17:18:25
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -166.240128
|
[
[
-2.8854315280914307,
1.618947148323059,
-0.3344024121761322
],
[
1.0568757057189941,
0.7106010317802429,
1.287348747253418
],
[
-1.4147847890853882,
0.7227346897125244,
0.7156556844711304
],
[
0.5989270210266113,
0.3457503020763397,
-2.080263137817383
],
[
-0.590205192565918,
-0.19919244945049286,
0.7872321605682373
],
[
0.276373028755188,
-0.24978549778461456,
0.7505559325218201
],
[
-0.17343050241470337,
0.775745153427124,
-0.1564161479473114
],
[
0.02400260977447033,
1.2179954051971436,
-0.8107383251190186
],
[
-0.17465679347515106,
-1.4342687129974365,
1.7939908504486084
],
[
1.700881838798523,
-0.6610603928565979,
-0.031086839735507965
],
[
-1.32901930809021,
0.08934660255908966,
1.556679129600525
],
[
-1.784645915031433,
-0.45276907086372375,
0.5993269681930542
],
[
-0.6411486268043518,
-1.9833475351333618,
-0.37536782026290894
],
[
0.8530637621879578,
-1.3354307413101196,
-1.8851615190505981
],
[
1.1501901149749756,
0.4814414381980896,
-0.9878581762313843
],
[
3.3329973220825195,
0.3533206880092621,
-0.8294667601585388
]
] |
[
[
9.403216361999512,
-1.8366639614105225,
19.043922424316406
],
[
-1.8366639614105225,
22.71353530883789,
0.7322180271148682
],
[
19.043922424316406,
0.7322180271148682,
16.663679122924805
]
] | true
| null | null | null | null | null | 3.452785
| 1.932754
| null |
CO_1101966316418513069925541
|
11019663164185130699255419101417845117226098389233269782102451134206428403964517973480122075378239621030192671785216932160014858550101644519874989960749406
|
8190039765041233670434188695293922102916059355629738680809971866866133549309079426668149108644510472782727528106899105767065018589817838728992196770781282
|
[
[
6.335236072540283,
0,
0
],
[
0,
6.335236072540283,
0
],
[
1.9005709886550903,
0,
6.335236072540283
]
] |
[
[
0.8767650127410889,
6.168562889099121,
0.1574530005455017
],
[
6.003192901611328,
6.285653114318848,
2.963897943496704
],
[
2.372580051422119,
3.143923044204712,
6.2444071769714355
],
[
5.968628883361816,
3.1876540184020996,
3.536402940750122
],
[
5.859099864959717,
6.3155388832092285,
6.183022975921631
],
[
2.936194896697998,
0.16174300014972687,
2.8962650299072266
],
[
5.643336772918701,
3.1647989749908447,
6.329020023345947
],
[
2.858025074005127,
2.9287240505218506,
3.3490970134735107
],
[
1.8535330295562744,
1.828894019126892,
1.3687490224838257
],
[
7.219799995422363,
1.4898250102996826,
4.776805877685547
],
[
2.008681058883667,
4.5874199867248535,
1.4456069469451904
],
[
7.666248798370361,
4.9096598625183105,
4.498773097991943
],
[
5.100224018096924,
1.8443289995193481,
1.5632009506225586
],
[
4.152301788330078,
1.594393014907837,
4.92981481552124
],
[
4.646383762359619,
4.61126708984375,
1.937904953956604
],
[
3.889072895050049,
4.794736862182617,
4.836702823638916
]
] |
[
true,
true,
true
] |
Mo16
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T3000_0_mp-129_elastic_B222_dist03_10_15"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6994/MD_1218455025909496628366994.json
| null |
{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_5465332825027874099938813
|
5465332825027874099938813571925347067043444816061803603360651582531484502892259213433612165164311203537541004423104491049335002212703792198084598756135269
| 2025-04-16T17:47:45
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -50.755615
|
[
[
0.22033722698688507,
42.222320556640625,
-0.13993892073631287
],
[
-0.07650885730981827,
42.8460693359375,
0.11436264961957932
],
[
-0.06683533638715744,
-44.4420280456543,
0.06583786010742188
],
[
-0.15526631474494934,
-45.0020866394043,
0.07485838234424591
],
[
-0.12427569180727005,
42.6125373840332,
0.17193825542926788
],
[
0.23474107682704926,
40.59941482543945,
-0.12554973363876343
],
[
-0.02804436907172203,
-44.778263092041016,
0.012566190212965012
],
[
-0.16905635595321655,
-42.72964859008789,
0.10545819252729416
],
[
-0.04931731894612312,
43.817298889160156,
-0.1008683368563652
],
[
-0.22459298372268677,
46.333656311035156,
0.07990334928035736
],
[
0.18504446744918823,
-41.67091369628906,
-0.05506251007318497
],
[
0.22576904296875,
-44.105865478515625,
-0.05355202034115791
],
[
-0.06630264222621918,
44.18985366821289,
0.019775809720158577
],
[
0.16505560278892517,
45.552757263183594,
-0.1506960242986679
],
[
-0.005878190044313669,
-41.997283935546875,
0.08266448229551315
],
[
-0.0648515596985817,
-43.44667434692383,
-0.10168208181858063
]
] |
[
[
203.12059020996094,
0.5418739914894104,
-0.004120000172406435
],
[
0.5418739914894104,
585.7499389648438,
-0.8853679895401001
],
[
-0.004120000172406435,
-0.8853679895401001,
203.1153106689453
]
] | true
| null | null | null | null | null | 46.33427
| 43.522042
| null |
CO_1714519759613986493146548
|
171451975961398649314654817100898844409449544740990022066312450703274784005731234630061283653395823119530342070929855383618906599998855435863360716171688
|
12237670434170385115872720394727492265334630002355422283484433808285727867167732375394839625586290022742805463401854162041353128803693641316751840912908706
|
[
[
6.335236072540283,
0,
0
],
[
0,
4.434665203094482,
0
],
[
0,
0,
6.335236072540283
]
] |
[
[
0.00013000000035390258,
0.06365100294351578,
6.332499980926514
],
[
0.00447099981829524,
0.05817800015211105,
3.16748309135437
],
[
6.330326080322266,
3.110089063644409,
0.002549000084400177
],
[
6.334280967712402,
3.1072518825531006,
3.1694819927215576
],
[
3.168966054916382,
0.058350998908281326,
6.333788871765137
],
[
3.1712839603424072,
0.06361699849367142,
3.1653149127960205
],
[
3.1690518856048584,
3.1062240600585938,
0.0002229999954579398
],
[
3.16223406791687,
3.1023030281066895,
3.1695070266723633
],
[
1.5796929597854614,
1.6456340551376343,
1.582859992980957
],
[
1.580327033996582,
1.6382850408554077,
4.7518181800842285
],
[
1.5827100276947021,
0.2545279860496521,
1.5857750177383423
],
[
1.5880650281906128,
0.25796499848365784,
4.750708103179932
],
[
4.753606796264648,
1.643617033958435,
1.5807379484176636
],
[
4.753973007202148,
1.6461460590362549,
4.750924110412598
],
[
4.754860877990723,
0.2540450096130371,
1.5826159715652466
],
[
4.74790620803833,
0.2628679871559143,
4.755600929260254
]
] |
[
true,
true,
true
] |
Mo16
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter1_0_mp-129_elastic_B222_dist03_3_9"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6994/MD_1218455025909496628366994.json
| null |
{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_5475838041245301484609421
|
5475838041245301484609421798486081926616204022036638054858324707048960692445007829585122266810885792336832116723399910308872719084552772562289332120780058
| 2025-04-16T21:22:14
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -175.230927
|
[
[
-0.9245082139968872,
-1.6579697132110596,
0.13579729199409485
],
[
-0.014631080441176891,
0.06702005863189697,
-0.7528586983680725
],
[
0.6103899478912354,
-1.8326088190078735,
-0.8671554923057556
],
[
2.861177921295166,
-1.7158260345458984,
-1.1771272420883179
],
[
-0.6227028369903564,
0.9382710456848145,
2.055938720703125
],
[
-0.30833691358566284,
0.2615783214569092,
-0.37815436720848083
],
[
-1.6821389198303223,
-0.5632606744766235,
1.3360732793807983
],
[
1.1952570676803589,
-0.15275074541568756,
0.6980160474777222
],
[
1.2201303243637085,
-0.7409252524375916,
1.1155422925949097
],
[
0.8328588008880615,
2.59144926071167,
0.021320730447769165
],
[
0.6398881673812866,
0.17660723626613617,
-0.9869439005851746
],
[
-0.8855123519897461,
-0.42110469937324524,
0.4683926999568939
],
[
0.2462126910686493,
2.813920497894287,
-2.111870527267456
],
[
-1.748098373413086,
0.7702288627624512,
1.8928608894348145
],
[
-2.0523135662078857,
0.24655446410179138,
0.01638985052704811
],
[
-0.0944434180855751,
-1.4280046224594116,
-1.2518031597137451
],
[
0.72674161195755,
0.646938681602478,
-0.21467138826847076
]
] |
[
[
27.362529754638672,
-4.304681777954102,
-6.581093788146973
],
[
-4.304681777954102,
32.58595657348633,
4.354666233062744
],
[
-6.581093788146973,
4.354666233062744,
29.174745559692383
]
] | true
| null | null | null | null | null | 3.5378
| 1.930362
| null |
CO_7760874600075820028613350
|
7760874600075820028613350168671350416710287681775895563905671722408274507149140756842324068920156337575781735342283452771154396448809645213564338425998489
|
12952183336309538596274222672144036101620234523812103886439434342248935646101557526935051830341755059973925898474385738543980504045963716630422481726579345
|
[
[
6.401788234710693,
0,
0
],
[
0,
6.401788234710693,
0
],
[
0,
0,
6.401788234710693
]
] |
[
[
5.513614177703857,
2.0642640590667725,
4.712315082550049
],
[
0.5273470282554626,
3.546787977218628,
3.3052000999450684
],
[
3.612313985824585,
0.5993540287017822,
0.12435799837112427
],
[
5.754148006439209,
1.64240300655365,
1.1510790586471558
],
[
0.6534479856491089,
0.0802220031619072,
6.079401016235352
],
[
2.2342469692230225,
5.134057998657227,
1.6831820011138916
],
[
3.9069290161132812,
3.5851221084594727,
6.119073867797852
],
[
4.445680141448975,
3.085836887359619,
1.9902429580688477
],
[
0.41785600781440735,
0.35579100251197815,
3.0753509998321533
],
[
1.9531910419464111,
1.6354899406433105,
4.843455791473389
],
[
3.6966910362243652,
0.40319401025772095,
3.3609509468078613
],
[
3.3140621185302734,
3.567970037460327,
3.678818941116333
],
[
5.418982028961182,
4.935282230377197,
4.910715103149414
],
[
2.2218399047851562,
5.209946155548096,
4.693847179412842
],
[
2.196943998336792,
1.8671770095825195,
1.614406943321228
],
[
0.6268129944801331,
3.813244104385376,
0.3293749988079071
],
[
5.2453999519348145,
5.406972885131836,
1.6631410121917725
]
] |
[
true,
true,
true
] |
Mo17
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 17
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter2_0_mp-129_interstitials_BCC2_interOh_2000_8"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/7779/MD_2752402640170085491037779.json
| null |
{"materials-project-id": "mp-129", "temperature": 2000, "hash": "2752402640170085491037779625583173432485640205549257074432955249789210333243706007248538934342899300701005104319381149233012168703666164255726158527965535", "id": "MD_2752402640170085491037779"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_5484373094750646925032556
|
5484373094750646925032556141668039109625315823708081483183815492188156332678862240840059321776575329592994564571632495332643141419277159663483864172033483
| 2025-04-17T17:56:16
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -150.793976
|
[
[
0.7696418762207031,
0.46490636467933655,
0.4412376582622528
],
[
0.4065989851951599,
0.7350364923477173,
1.3655873537063599
],
[
0.4431867301464081,
0.6795625686645508,
-0.4305126965045929
],
[
0.47113606333732605,
-1.1483478546142578,
-0.21815922856330872
],
[
0.8974311351776123,
-0.3864431381225586,
0.6197705268859863
],
[
-0.9945433139801025,
0.38920798897743225,
1.5350183248519897
],
[
-0.3210577964782715,
0.9051287770271301,
-0.7766932249069214
],
[
-2.631225347518921,
0.8921546339988708,
0.6701999306678772
],
[
-2.1418349742889404,
0.49011191725730896,
0.8392177224159241
],
[
-1.11493718624115,
1.3771356344223022,
-1.7997628450393677
],
[
-1.378710150718689,
0.2540687322616577,
-0.8475373983383179
],
[
1.4088538885116577,
-0.7466640472412109,
0.42161741852760315
],
[
2.780852794647217,
-0.36088380217552185,
-2.240185260772705
],
[
-0.25118595361709595,
-2.2989697456359863,
1.4771864414215088
],
[
1.6558316946029663,
-1.2457977533340454,
-1.0571218729019165
]
] |
[
[
9.762735366821289,
-2.780060052871704,
1.0193419456481934
],
[
-2.780060052871704,
-1.666383981704712,
-5.316834926605225
],
[
1.0193419456481934,
-5.316834926605225,
19.55682373046875
]
] | true
| null | null | null | null | null | 3.589124
| 1.915231
| null |
CO_2249368843794710544983969
|
2249368843794710544983969946294841644899037311921363648798507088712194177776382187161141672829946162187046050618967703023068029152518831393218054072938007
|
9240367033928070996628941096499806542178740613406500821782547604469177347733658215646872498314680813074688670224496854552992372342038822154487401737956655
|
[
[
6.335236072540283,
0,
0
],
[
0,
6.335236072540283,
0
],
[
0,
0,
6.335236072540283
]
] |
[
[
6.1621198654174805,
6.107497215270996,
3.2455599308013916
],
[
0.29067501425743103,
2.916321039199829,
5.8550310134887695
],
[
6.1220269203186035,
3.118177890777588,
3.4814250469207764
],
[
3.047049045562744,
0.5571280121803284,
0.29283300042152405
],
[
3.092595100402832,
6.2099409103393555,
2.9283370971679688
],
[
3.6232259273529053,
3.6075439453125,
6.111854076385498
],
[
3.191373109817505,
3.057436943054199,
3.3761179447174072
],
[
1.2044169902801514,
0.7417830228805542,
1.3583580255508423
],
[
1.7130390405654907,
1.2016240358352661,
4.3996782302856445
],
[
1.7007019519805908,
4.084883213043213,
1.9824949502944946
],
[
1.785923957824707,
4.870941162109375,
5.207492828369141
],
[
4.725399971008301,
2.1352880001068115,
1.5713469982147217
],
[
4.304279804229736,
1.6227649450302124,
4.91015100479126
],
[
5.0936431884765625,
5.337512969970703,
1.3223940134048462
],
[
5.289898872375488,
5.730987071990967,
5.526770114898682
]
] |
[
true,
true,
true
] |
Mo15
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 15
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T3000_0_mp-129_vacancies_Vac_0_4"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6994/MD_1218455025909496628366994.json
| null |
{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_5485213399574712784469851
|
5485213399574712784469851746767339952176111366285155478548470984624429870884550268430220222722385868659482515334992100757797637261279988597454189453054400
| 2025-04-16T20:35:09
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -79.285164
|
[
[
-0.2614990174770355,
0.4395514726638794,
-0.007738209795206785
],
[
-0.2065180242061615,
0.05610467866063118,
-0.44391685724258423
],
[
0.2908443212509155,
-0.2236790955066681,
0.453691691160202
],
[
-0.7649238109588623,
-0.5274038314819336,
0.42391857504844666
],
[
-0.031967729330062866,
0.27683478593826294,
-0.3917391002178192
],
[
0.47798967361450195,
-0.42730990052223206,
-0.32072675228118896
],
[
-0.2807150185108185,
-0.3097754418849945,
0.3084876537322998
],
[
0.7768735885620117,
0.7158141136169434,
-0.02196916937828064
]
] |
[
[
-1.2989380359649658,
-1.0069760084152222,
-0.02380399964749813
],
[
-1.0069760084152222,
-1.4701429605484009,
-0.11468999832868576
],
[
-0.02380399964749813,
-0.11468999832868576,
-4.911415100097656
]
] | true
| null | null | null | null | null | 1.056601
| 0.672857
| null |
CO_4964234536612874761910877
|
4964234536612874761910877792101226987818058703541570223544994257397131999744129971835727642061196665662597299747850040498786373637711671745994762614609961
|
1092104878536582563862664042937041999546849857248995394089822041789442142302368172257135208099258027927043981213287887131916626098743736375175268271845657
|
[
[
5.186369895935059,
-1.5559109449386597,
0
],
[
0,
5.186369895935059,
0
],
[
0,
0,
5.186369895935059
]
] |
[
[
5.165641784667969,
-1.5115690231323242,
5.129777908325195
],
[
0.07509499788284302,
5.099715232849121,
2.585374116897583
],
[
5.068278789520264,
1.1260730028152466,
0.05883000046014786
],
[
5.1408162117004395,
1.068560004234314,
2.6368908882141113
],
[
2.6419548988342285,
-0.07001499831676483,
5.151425838470459
],
[
2.6930840015411377,
0.05880200117826462,
2.5424630641937256
],
[
2.6393239498138428,
2.607028007507324,
0.00801599957048893
],
[
2.507654905319214,
2.512782096862793,
2.6327030658721924
]
] |
[
true,
true,
true
] |
Mo8
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T750_7_sc_elastic_B222_dist03_7_19"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_5489799664398530945118967
|
5489799664398530945118967661508361311016265028014716702309973800393678283745029141260850203064050373372504609968262064759543208218112529307252529359697217
| 2025-04-16T18:10:42
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -69.40461
|
[
[
1.2828129529953003,
-0.4442896246910095,
0.06470394879579544
],
[
-1.2777122259140015,
0.4268166422843933,
-0.06186603009700775
],
[
-0.4935580790042877,
0.8237335681915283,
1.0963350534439087
],
[
0.47757866978645325,
-0.8106291890144348,
-1.081705927848816
],
[
4.85780143737793,
0.4408080577850342,
0.7956733107566833
],
[
-4.84942102432251,
-0.42832663655281067,
-0.7788941860198975
],
[
3.4987423419952393,
3.7712349891662598,
0.6777457594871521
],
[
-3.4962379932403564,
-3.779339075088501,
-0.7121366858482361
]
] |
[
[
60.686790466308594,
-4.227175235748291,
0.9742079973220825
],
[
-4.227175235748291,
93.53461456298828,
-0.9706630110740662
],
[
0.9742079973220825,
-0.9706630110740662,
97.7053451538086
]
] | true
| null | null | null | null | null | 5.197521
| 3.232173
| null |
CO_5192839698953568926364408
|
5192839698953568926364408089850542631690557380388103133100472368837191538996901876768344037441982101547681741779544322057104037124833776989236334658375004
|
6247766028435137274981962079476843283177270705297909184106814413110340397645180233814920878968336161481487536776591594513339310467175487270467616971415355
|
[
[
2.790102005004883,
-4.8325982093811035,
0
],
[
2.790102005004883,
4.8325982093811035,
0
],
[
0,
0,
3.5406060218811035
]
] |
[
[
3.073554039001465,
-4.19263219833374,
3.42071795463562
],
[
2.505574941635132,
4.193595886230469,
1.631382942199707
],
[
3.7254629135131836,
-1.8156739473342896,
3.3928940296173096
],
[
1.8563339710235596,
1.8148850202560425,
1.6649980545043945
],
[
3.48887300491333,
2.916032075881958,
3.3841440677642822
],
[
2.091494083404541,
-2.9159960746765137,
1.6695109605789185
],
[
2.9617300033569336,
0.5420609712600708,
3.3876540660858154
],
[
2.6177918910980225,
-0.5422719717025757,
1.6807299852371216
]
] |
[
true,
true,
true
] |
Mo8
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T3000_6_mp-1056004_elastic_B222_dist03_5_3"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1426/MD_1546279540348808226191426.json
| null |
{"materials-project-id": "mp-1056004", "hash": "1546279540348808226191426280339017982600682782567448803308393499565995436710989199120281085154028338732977293131397308549833343550702523976283983782478882", "id": "MD_1546279540348808226191426"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1044260796803255441766354
|
10442607968032554417663545428872422339925481194646459957773068474802919002047059913654856093726431943523397880030525219175048706011370518781250990713099924
| 2025-04-16T15:18:28
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -48.532196
|
[
[
4.682394504547119,
0.057493340224027634,
-0.011486389674246311
],
[
4.689577579498291,
-0.06249650940299034,
0.012284119613468647
],
[
4.685369968414307,
0.011892160400748253,
0.024023190140724182
],
[
4.675210952758789,
0.05616163834929466,
-0.0016949999844655395
],
[
-4.685276508331299,
-0.030582619830965996,
0.012004650197923183
],
[
-4.675921440124512,
0.056129079312086105,
-0.024418219923973083
],
[
-4.686203956604004,
-0.032506901770830154,
-0.014559820294380188
],
[
-4.687744617462158,
-0.05609473958611488,
0.003847419982776046
]
] |
[
[
203.91041564941406,
0.0038389998953789473,
0.0013760000001639128
],
[
0.0038389998953789473,
53.695037841796875,
-0.00009699999645818025
],
[
0.0013760000001639128,
-0.00009699999645818025,
53.69594192504883
]
] | true
| null | null | null | null | null | 4.69001
| 4.683738
| null |
CO_1200585795275208001692903
|
12005857952752080016929035743033531730194262657314062310855372627550896211701279554795138722628424996792408449662595428847202739020043263390874652245483015
|
7029420172044295536323863147257246743123003728118017714078744757733246779322048419444042353687726987585315038382187166731035705648927132660737787200993809
|
[
[
3.6304590702056885,
0,
0
],
[
0,
5.186369895935059,
0
],
[
0,
0,
5.186369895935059
]
] |
[
[
0.31667500734329224,
0.001276999944821,
5.18543004989624
],
[
0.31784799695014954,
5.184508800506592,
2.5932319164276123
],
[
0.3158780038356781,
2.594809055328369,
0.001057000015862286
],
[
0.31540998816490173,
2.5942459106445312,
2.593791961669922
],
[
2.276961088180542,
5.1848859786987305,
5.186007976531982
],
[
2.2781178951263428,
0.0014260000316426158,
2.5922420024871826
],
[
2.2762019634246826,
2.5929579734802246,
5.186304092407227
],
[
2.2756481170654297,
2.591370105743408,
2.5937860012054443
]
] |
[
true,
true,
true
] |
Mo8
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T750_7_sc_elastic_B222_dist03_1_10"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1044228120437140212101671
|
10442281204371402121016711011968047194442799662057072954435807122590406088547962505045706424040553541262753070355797148124170095329744424372954938501462684
| 2025-04-16T15:44:18
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -312.583038
|
[
[
0.14689025282859802,
0.5655782222747803,
-0.15108464658260345
],
[
-0.9864354133605957,
-2.845747470855713,
-0.5884100794792175
],
[
-0.23412945866584778,
0.044739581644535065,
0.9669003486633301
],
[
-0.8840830326080322,
-0.48983141779899597,
-1.5064239501953125
],
[
1.5601773262023926,
1.627382755279541,
1.2358016967773438
],
[
0.80658358335495,
-0.1201857328414917,
0.554897665977478
],
[
0.05518890917301178,
1.488018274307251,
-0.30519816279411316
],
[
-0.4018520414829254,
-1.961504578590393,
-0.11014217883348465
],
[
-0.27685919404029846,
0.025607269257307053,
-0.8082464933395386
],
[
0.08731964230537415,
0.058553118258714676,
1.8202825784683228
],
[
0.5339653491973877,
0.5160990357398987,
-0.9592550992965698
],
[
-1.2984833717346191,
1.1142677068710327,
0.6317196488380432
],
[
0.04869005084037781,
-0.6943672895431519,
0.9814437627792358
],
[
-0.20581313967704773,
-0.6528075337409973,
-0.17206281423568726
],
[
0.06534623354673386,
1.4629976749420166,
-1.4410324096679688
],
[
1.5695428848266602,
-2.0617897510528564,
-1.5309134721755981
],
[
-0.6834085583686829,
0.5972853899002075,
-0.14704813063144684
],
[
-1.1021431684494019,
1.4100836515426636,
0.27726131677627563
],
[
0.24263055622577667,
0.9109063744544983,
-0.3262573778629303
],
[
0.5485487580299377,
0.22559936344623566,
0.9684247970581055
],
[
0.6304781436920166,
0.7548579573631287,
-0.3370303809642792
],
[
0.36429938673973083,
0.6266676783561707,
-0.13743047416210175
],
[
1.3132435083389282,
-0.6079973578453064,
-0.7986484169960022
],
[
0.11306692659854889,
-0.32017701864242554,
1.0006686449050903
],
[
0.4829416573047638,
-0.6431427001953125,
-0.020803259685635567
],
[
0.21090394258499146,
2.2527987957000732,
-0.6199118494987488
],
[
-1.1075316667556763,
-0.7985914945602417,
0.47589465975761414
],
[
-0.14554892480373383,
-0.0020852999296039343,
0.45410674810409546
],
[
0.40870657563209534,
-0.9899997711181641,
-0.5040942430496216
],
[
-1.703986406326294,
-0.5352543592453003,
0.6204144954681396
],
[
-0.19479119777679443,
-0.6482592821121216,
0.3956551253795624
],
[
0.036610379815101624,
-0.309611052274704,
0.08035150915384293
]
] |
[
[
-56.19216537475586,
0.12552300095558167,
-0.3502280116081238
],
[
0.12552300095558167,
-53.8033447265625,
-0.7582340240478516
],
[
-0.3502280116081238,
-0.7582340240478516,
-58.726661682128906
]
] | true
| null | null | null | null | null | 3.068804
| 1.401808
| null |
CO_7126931074128822344109245
|
7126931074128822344109245785322753338415106621053454065660305991259231984069909162596060922775153935839037141613518119379894026134048463866404336438411953
|
11590987602909800897620973322392452352124466174935832524776361971213612528665461679550778528079177578766640792350137069660943824858510529601198478029696188
|
[
[
8.023971557617188,
0,
0
],
[
0,
10.431163787841797,
0
],
[
0,
0,
8.023971557617188
]
] |
[
[
7.87481689453125,
10.11368465423584,
0.041551001369953156
],
[
1.3740899562835693,
10.08631706237793,
3.8532040119171143
],
[
7.496298789978027,
4.846785068511963,
7.507631778717041
],
[
0.15111300349235535,
4.103661060333252,
4.9721832275390625
],
[
4.4198198318481445,
9.430028915405273,
7.780673027038574
],
[
3.9397029876708984,
0.4096130132675171,
3.8910698890686035
],
[
4.333042144775391,
4.015416145324707,
7.97228479385376
],
[
3.6259870529174805,
4.0565948486328125,
3.973870038986206
],
[
7.395503997802734,
1.2262710332870483,
2.3964390754699707
],
[
0.11186099797487259,
1.207190990447998,
5.274351119995117
],
[
0.00611699977889657,
6.026189804077148,
2.917680025100708
],
[
1.0564500093460083,
6.371105194091797,
5.767226219177246
],
[
3.8314480781555176,
1.8401689529418945,
1.0892529487609863
],
[
3.8150289058685303,
1.661007046699524,
6.55997896194458
],
[
4.337366104125977,
5.479128837585449,
2.0673749446868896
],
[
3.312248945236206,
7.387335777282715,
6.806260108947754
],
[
2.089564085006714,
10.137932777404785,
0.9458069801330566
],
[
2.0975658893585205,
9.35682487487793,
6.258350849151611
],
[
1.4190839529037476,
3.952655076980591,
1.9345099925994873
],
[
2.3032219409942627,
4.074740886688232,
6.157721996307373
],
[
5.525209903717041,
9.977785110473633,
2.2059249877929688
],
[
5.603011131286621,
9.966553688049316,
5.925396919250488
],
[
6.218433856964111,
4.066667079925537,
2.420301914215088
],
[
5.486540794372559,
4.806033134460449,
5.515243053436279
],
[
1.0773659944534302,
2.383228063583374,
0.20739899575710297
],
[
1.9688489437103271,
1.7861820459365845,
3.4239120483398438
],
[
2.2390120029449463,
6.433481216430664,
0.4660710096359253
],
[
2.6330790519714355,
6.346220016479492,
4.0077362060546875
],
[
6.200798034667969,
2.1714179515838623,
7.735167980194092
],
[
6.159264087677002,
2.2830018997192383,
4.291021823883057
],
[
6.0889201164245605,
6.608965873718262,
0.17959299683570862
],
[
6.168764114379883,
6.6936211585998535,
3.8383629322052
]
] |
[
true,
true,
true
] |
Mo32
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T3000_3_mp-8637_elastic_B222_dist03_2_5"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/2513/MD_6966233607090115772682513.json
| null |
{"materials-project-id": "mp-8637", "hash": "6966233607090115772682513866328493864257802604788524296728866462601494288840305587996997246366084672544881309975060598897334822454883723648657276032455554", "id": "MD_6966233607090115772682513"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1044342997724542205832118
|
10443429977245422058321185438253048842461938918719480163398696516268857237524917711244162152996970603516472866130769980515317445113484358483667697248874772
| 2025-04-16T16:29:31
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -126.919807
|
[
[
-0.0771714299917221,
-2.332648515701294,
-0.1701662689447403
],
[
0.03234982118010521,
-2.584254264831543,
0.19479048252105713
],
[
-0.03431288152933121,
1.8840230703353882,
-0.24279357492923737
],
[
0.07590983062982559,
1.98261559009552,
0.21731919050216675
],
[
0.04935409128665924,
-2.646368980407715,
0.1661423146724701
],
[
-0.09679366648197174,
-2.4322071075439453,
-0.12806539237499237
],
[
0.07949405908584595,
2.026839256286621,
0.25645968317985535
],
[
-0.02838125079870224,
1.9079569578170776,
-0.2659788727760315
],
[
-0.24800507724285126,
-1.8931227922439575,
-0.018349869176745415
],
[
0.26217469573020935,
-2.088282585144043,
0.01530664972960949
],
[
-0.1711796671152115,
2.5484557151794434,
-0.0351281501352787
],
[
0.17670081555843353,
2.4858853816986084,
0.017105529084801674
],
[
0.26645272970199585,
-2.0130465030670166,
0.03472492843866348
],
[
-0.24458809196949005,
-1.93492591381073,
-0.021348560228943825
],
[
0.1481570452451706,
2.426110029220581,
0.020562930032610893
],
[
-0.19015535712242126,
2.6642096042633057,
-0.04056169092655182
]
] |
[
[
188.69300842285156,
0.01837499998509884,
0.08720699697732925
],
[
0.01837499998509884,
270.3655090332031,
0.016352999955415726
],
[
0.08720699697732925,
0.016352999955415726,
188.68814086914062
]
] | true
| null | null | null | null | null | 2.671295
| 2.252036
| null |
CO_1084498589600992099731858
|
10844985896009920997318585666071547368913825096150959284932637939060854729702631509393316916502554613450659856974945538904400727718488523112853216171985018
|
2415736006778107815327256539616096225979253580756112440813361094817553950764592947604562540705532798107154347749690487583397084045724988709749828399605750
|
[
[
6.335236072540283,
0,
0
],
[
0,
4.434665203094482,
0
],
[
0,
0,
6.335236072540283
]
] |
[
[
6.3317131996154785,
0.9043759703636169,
6.308819770812988
],
[
0.005826999898999929,
0.9154790043830872,
3.1924490928649902
],
[
6.328951835632324,
3.0424671173095703,
6.3101348876953125
],
[
0.003909999970346689,
3.0471689701080322,
3.194304943084717
],
[
3.1723499298095703,
0.9174020290374756,
0.025597000494599342
],
[
3.164630889892578,
0.9103429913520813,
3.1399929523468018
],
[
3.1721889972686768,
3.0471930503845215,
0.025608999654650688
],
[
3.1617519855499268,
3.0465281009674072,
3.1430819034576416
],
[
1.5583139657974243,
1.7023839950561523,
1.578163981437683
],
[
1.608849048614502,
1.7132699489593506,
4.7564778327941895
],
[
1.5576119422912598,
3.835566997528076,
1.5791879892349243
],
[
1.6097010374069214,
3.845521926879883,
4.757338047027588
],
[
4.776607990264893,
1.711035966873169,
1.5885009765625
],
[
4.726171016693115,
1.6978199481964111,
4.745506763458252
],
[
4.777866840362549,
3.845439910888672,
1.5895969867706299
],
[
4.725441932678223,
3.829418897628784,
4.747124195098877
]
] |
[
true,
true,
true
] |
Mo16
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T750_0_mp-129_elastic_B222_dist03_3_18"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6994/MD_1218455025909496628366994.json
| null |
{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1044580733216293581073831
|
10445807332162935810738313815225949821079894870426879204994981977481201764445743713262849241422136548131324466444386789204021829239144899380229727699725213
| 2025-04-16T21:12:08
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -315.092346
|
[
[
-0.0529923290014267,
0.18716827034950256,
0.13549749553203583
],
[
-0.08270222693681717,
-0.13985362648963928,
-0.09691190719604492
],
[
-0.31367895007133484,
0.452300101518631,
0.10823929309844971
],
[
-0.33084872364997864,
0.6930868029594421,
-0.10429292917251587
],
[
-0.33140891790390015,
-0.5467185974121094,
0.20600251853466034
],
[
-0.40222278237342834,
-0.657323956489563,
0.13666346669197083
],
[
0.5997753143310547,
-0.06157027930021286,
0.07452596724033356
],
[
0.799047589302063,
0.1262863129377365,
0.12407000362873077
],
[
-0.2337929606437683,
0.03782692179083824,
-0.2074865847826004
],
[
-0.07269187271595001,
-0.3920432925224304,
0.05061369016766548
],
[
-0.32787853479385376,
0.4428415894508362,
0.15170393884181976
],
[
-0.2099432647228241,
0.4462696611881256,
0.06971868872642517
],
[
-0.32513055205345154,
-0.6139200925827026,
-0.18393459916114807
],
[
-0.40429550409317017,
-0.48943468928337097,
-0.2480315864086151
],
[
0.668457567691803,
0.13963745534420013,
0.02128559909760952
],
[
0.6280326247215271,
-0.16805897653102875,
-0.23227757215499878
],
[
-0.38482174277305603,
0.16597208380699158,
-0.5081351399421692
],
[
-0.5420340895652771,
0.16217240691184998,
0.12122870981693268
],
[
-0.28854072093963623,
0.6708322167396545,
0.1214921623468399
],
[
-0.383209228515625,
1.3367050886154175,
0.26034289598464966
],
[
0.4718780219554901,
0.16650055348873138,
0.007761760149151087
],
[
0.4871249794960022,
0.08555406332015991,
0.11453711241483688
],
[
0.28185757994651794,
-0.9573626518249512,
-0.09298314154148102
],
[
0.6049666404724121,
-1.0298947095870972,
-0.11158768087625504
],
[
-0.3202129900455475,
-0.036638181656599045,
-0.14602112770080566
],
[
-0.2919756770133972,
0.04057779908180237,
-0.12467397004365921
],
[
0.43468496203422546,
-0.3929758369922638,
0.017422199249267578
],
[
0.4247354567050934,
-0.15879306197166443,
0.1016000285744667
],
[
-0.3136342465877533,
-0.8666790723800659,
0.022824449464678764
],
[
-0.190355122089386,
-0.5889852046966553,
0.17556728422641754
],
[
0.21612557768821716,
1.0377802848815918,
0.0010984099935740232
],
[
0.1862996369600296,
0.9092377424240112,
0.03401703014969826
]
] |
[
[
-109.82615661621094,
0.4541630148887634,
1.051293969154358
],
[
0.45416200160980225,
-92.77335357666016,
1.2837990522384644
],
[
1.051293969154358,
1.2837990522384644,
-105.69757080078125
]
] | true
| null | null | null | null | null | 1.414711
| 0.658878
| null |
CO_6661374357840456728320836
|
6661374357840456728320836462856709702520149467178794054128589122929252452050868034922671280621267152530293558356908593182955147712398230597923485684477082
|
7211013576634448101686811230141251700507566520373647658299312665443363784997603470704176806273007830928615256558539341666287895892839968085151764267582265
|
[
[
3.6628620624542236,
-4.880201816558838,
0
],
[
3.6628620624542236,
4.880201816558838,
0
],
[
0,
0,
18.331401824951172
]
] |
[
[
3.6664679050445557,
-4.850359916687012,
18.309825897216797
],
[
0.04394900053739548,
-0.02381799928843975,
9.16639232635498
],
[
5.029547214508057,
-2.3833060264587402,
0.024661999195814133
],
[
5.065777778625488,
-2.4057390689849854,
9.183691024780273
],
[
5.086404800415039,
2.414644956588745,
18.321434020996094
],
[
5.105879783630371,
2.47222900390625,
9.148715019226074
],
[
2.841974973678589,
0.01845400035381317,
0.0044479998759925365
],
[
2.7812209129333496,
-0.026732999831438065,
9.185059547424316
],
[
7.291308879852295,
-0.008712000213563442,
4.576533794403076
],
[
3.635432004928589,
4.791309833526611,
13.754340171813965
],
[
5.063126087188721,
-2.4536221027374268,
4.6042680740356445
],
[
5.111767768859863,
-2.4103219509124756,
13.74550724029541
],
[
5.093864917755127,
2.4062070846557617,
4.556107044219971
],
[
5.096065044403076,
2.422642946243286,
13.745692253112793
],
[
2.8602960109710693,
-0.020519999787211418,
4.574124813079834
],
[
2.797339916229248,
0.06606800109148026,
13.788482666015625
],
[
1.4116220474243164,
-0.835623025894165,
6.791439056396484
],
[
1.4031569957733154,
-0.8683729767799377,
16.081668853759766
],
[
2.7648661136627197,
1.607861042022705,
6.884794235229492
],
[
2.8614399433135986,
1.5805950164794922,
16.077821731567383
],
[
2.7762389183044434,
-3.2686450481414795,
6.884284973144531
],
[
2.799489974975586,
-3.219618082046509,
16.039134979248047
],
[
4.232059955596924,
-0.8590180277824402,
6.870878219604492
],
[
4.203303813934326,
-0.7835479974746704,
16.00819206237793
],
[
1.3390189409255981,
0.8579819798469543,
2.2661221027374268
],
[
1.422739028930664,
0.8431659936904907,
11.409295082092285
],
[
2.8409409523010254,
3.2647030353546143,
2.3076579570770264
],
[
2.8351080417633057,
3.266036033630371,
11.451616287231445
],
[
2.8279619216918945,
-1.6269350051879883,
2.30918288230896
],
[
2.8018438816070557,
-1.6208399534225464,
11.473339080810547
],
[
4.237242221832275,
0.8139200210571289,
2.309000015258789
],
[
4.248931884765625,
0.8398659825325012,
11.448723793029785
]
] |
[
true,
true,
true
] |
Mo32
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T750_4_mp-1066523_elastic_B222_dist03_0_16"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3732/MD_3822345200460885929033732.json
| null |
{"materials-project-id": "mp-1066523", "hash": "3822345200460885929033732018831922989850783407511352836251855659212757348074927520673720814350514086619187073101426284816541128616508798286383136872140662", "id": "MD_3822345200460885929033732"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1044773504181462307460523
|
10447735041814623074605233664454831588077518681197090194493814969331399675388140258712089420159563435461499908101678203349157199118619530092550069272289798
| 2025-04-16T15:44:09
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -328.580109
|
[
[
-0.08887059986591339,
1.5380032062530518,
0.8977115154266357
],
[
-0.005892449989914894,
1.704519510269165,
0.8618051409721375
],
[
0.0031679898966103792,
-0.4312155544757843,
-0.1710726022720337
],
[
0.013289360329508781,
-0.46155479550361633,
-0.029814189299941063
],
[
0.011152739636600018,
1.6852775812149048,
0.8776753544807434
],
[
-0.10051874071359634,
1.65264093875885,
0.8894829154014587
],
[
-0.0038315700367093086,
-0.4256278872489929,
-0.08864182978868484
],
[
0.024059070274233818,
-0.36053335666656494,
-0.12022704631090164
],
[
0.0035491399466991425,
0.38894593715667725,
0.1361565738916397
],
[
0.028866630047559738,
0.5261385440826416,
0.025453219190239906
],
[
0.02613803930580616,
-1.5729458332061768,
-0.8935227394104004
],
[
-0.024636350572109222,
-1.6974146366119385,
-0.8685587644577026
],
[
-0.04830523952841759,
0.4421413540840149,
0.04766763001680374
],
[
-0.04061131179332733,
0.40349847078323364,
0.14908082783222198
],
[
-0.02664487063884735,
-1.675941824913025,
-0.8506641387939453
],
[
0.047916900366544724,
-1.7029849290847778,
-0.9287702441215515
],
[
0.009187210351228714,
1.7427759170532227,
0.9088227152824402
],
[
0.047291290014982224,
1.77646803855896,
0.8367093205451965
],
[
0.03783344849944115,
-0.3900376558303833,
-0.13109414279460907
],
[
-0.062496788799762726,
-0.3430127501487732,
-0.11174715310335159
],
[
0.08549561351537704,
1.6786465644836426,
0.844497561454773
],
[
0.026549769565463066,
1.5401338338851929,
0.864371120929718
],
[
-0.015622289851307869,
-0.3755022883415222,
-0.05171757936477661
],
[
0.03329005092382431,
-0.4194275438785553,
-0.07465490698814392
],
[
0.053368840366601944,
0.3684786856174469,
0.11570613831281662
],
[
-0.04401639103889465,
0.33609339594841003,
0.15078021585941315
],
[
-0.04112605005502701,
-1.7522211074829102,
-0.8288803100585938
],
[
0.0373489111661911,
-1.7221702337265015,
-0.8718503713607788
],
[
-0.014491990208625793,
0.41957545280456543,
0.057772811502218246
],
[
0.04867039993405342,
0.4095193147659302,
0.08674085140228271
],
[
0.03838159888982773,
-1.5849882364273071,
-0.9038993120193481
],
[
-0.058480050414800644,
-1.6975592374801636,
-0.8248522281646729
]
] |
[
[
8.992810249328613,
-0.04709700122475624,
-0.013158000074326992
],
[
-0.04709700122475624,
34.01913070678711,
9.082335472106934
],
[
-0.013158000074326992,
9.082335472106934,
8.412984848022461
]
] | true
| null | null | null | null | null | 1.965531
| 1.153814
| null |
CO_9930356487456977561022140
|
9930356487456977561022140371390310186590479855161744244041231001622026450630248508951808888834128827322501408432145937428467958869843817920853319427178815
|
5778291389149647112362307401745993903053109650899250983574949729926661518377055982162046945756307974910936593684649614130892231574473878251014240868201875
|
[
[
8.023971557617188,
0,
0
],
[
0,
8.023971557617188,
2.4071919918060303
],
[
0,
0,
8.023971557617188
]
] |
[
[
0.000838999985717237,
0.005590999964624643,
8.020652770996094
],
[
0.007613999769091606,
8.02070140838623,
6.419675827026367
],
[
8.017330169677734,
4.020578861236572,
8.028156280517578
],
[
8.023417472839355,
4.016716957092285,
4.015132904052734
],
[
4.014891147613525,
8.021170616149902,
10.429636001586914
],
[
4.018194198608398,
0.006901999935507774,
4.009305953979492
],
[
4.014976978302002,
4.0149431228637695,
8.024650573730469
],
[
4.004692077636719,
4.007277011871338,
4.015148162841797
],
[
8.018511772155762,
2.0046749114990234,
2.0050530433654785
],
[
8.01960277557373,
1.991392970085144,
6.018970012664795
],
[
8.022971153259277,
6.014286041259766,
2.0090510845184326
],
[
0.007120000198483467,
6.021549224853516,
6.016956806182861
],
[
4.016139984130859,
2.0013020038604736,
2.0017459392547607
],
[
4.016532897949219,
2.0040090084075928,
6.017759799957275
],
[
4.018010139465332,
6.013816833496094,
2.0041630268096924
],
[
4.007469177246094,
6.028477191925049,
6.024415016174316
],
[
2.0070528984069824,
8.020819664001465,
4.3998589515686035
],
[
2.00570011138916,
8.01533031463623,
8.432467460632324
],
[
1.997596025466919,
4.0074357986450195,
2.0076711177825928
],
[
2.013845920562744,
4.00257682800293,
6.024202823638916
],
[
6.010481834411621,
8.021734237670898,
4.41520881652832
],
[
6.01437520980835,
0.006020999979227781,
6.018146991729736
],
[
6.018482208251953,
4.005597114562988,
2.005423069000244
],
[
6.01353120803833,
4.018284797668457,
6.012650012969971
],
[
1.9948539733886719,
2.013676881790161,
8.01982307434082
],
[
2.008882999420166,
2.0111629962921143,
4.004039764404297
],
[
2.0093629360198975,
6.01964807510376,
8.026336669921875
],
[
2.0083959102630615,
6.019769191741943,
4.010663986206055
],
[
6.020172119140625,
2.0074260234832764,
8.026987075805664
],
[
6.015745162963867,
2.0083370208740234,
4.014669895172119
],
[
6.019378185272217,
6.015954971313477,
8.026561737060547
],
[
6.021355152130127,
6.020357131958008,
4.0102128982543945
]
] |
[
true,
true,
true
] |
Mo32
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T750_3_mp-8637_elastic_B222_dist03_8_2"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/2513/MD_6966233607090115772682513.json
| null |
{"materials-project-id": "mp-8637", "hash": "6966233607090115772682513866328493864257802604788524296728866462601494288840305587996997246366084672544881309975060598897334822454883723648657276032455554", "id": "MD_6966233607090115772682513"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1044883092453540525787729
|
10448830924535405257877293758485562544570787667027066491510941944106237484898917150061847199628058982464776541198021386668714610643651536956794542332575648
| 2025-04-16T18:46:38
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -68.791069
|
[
[
0.9785468578338623,
-0.5055081248283386,
0.024110039696097374
],
[
-0.9760347008705139,
0.4916539192199707,
-0.019829239696264267
],
[
-0.27327680587768555,
0.9647440910339355,
1.091430425643921
],
[
0.257617712020874,
-0.9510573148727417,
-1.0799989700317383
],
[
4.557048797607422,
1.2708587646484375,
0.7476133108139038
],
[
-4.546796798706055,
-1.2650254964828491,
-0.7447402477264404
],
[
3.4984261989593506,
3.7255477905273438,
0.6756885051727295
],
[
-3.4955384731292725,
-3.7312846183776855,
-0.6943303346633911
]
] |
[
[
60.747779846191406,
-4.827919960021973,
1.0130070447921753
],
[
-4.827919960021973,
92.64955139160156,
-0.9778329730033875
],
[
1.0130070447921753,
-0.9778329730033875,
99.46902465820312
]
] | true
| null | null | null | null | null | 5.159784
| 3.127651
| null |
CO_3831966516075898063188471
|
3831966516075898063188471876197235001032163217932640168369067778060681636603828143666224110631979350778333446497110293812767815955021606763866557299695801
|
143562310574984727225114360375406914355688849577046714591724327012685815173557967585631684418326698662195137712357073806479549093297691424393311862615827
|
[
[
2.790102005004883,
-4.8325982093811035,
0
],
[
2.790102005004883,
4.8325982093811035,
0
],
[
0,
0,
3.5406060218811035
]
] |
[
[
3.058042049407959,
-4.201638221740723,
3.42256498336792
],
[
2.5211150646209717,
4.2026448249816895,
1.6295109987258911
],
[
3.7166330814361572,
-1.8271269798278809,
3.393254041671753
],
[
1.8652149438858032,
1.8262859582901,
1.6649470329284668
],
[
3.476612091064453,
2.864886999130249,
3.3853940963745117
],
[
2.1037240028381348,
-2.8646810054779053,
1.6682419776916504
],
[
2.940743923187256,
0.5125139951705933,
3.387394905090332
],
[
2.638731002807617,
-0.5128859877586365,
1.6807249784469604
]
] |
[
true,
true,
true
] |
Mo8
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T3000_6_mp-1056004_elastic_B222_dist03_5_10"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1426/MD_1546279540348808226191426.json
| null |
{"materials-project-id": "mp-1056004", "hash": "1546279540348808226191426280339017982600682782567448803308393499565995436710989199120281085154028338732977293131397308549833343550702523976283983782478882", "id": "MD_1546279540348808226191426"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1044894366102239396765454
|
10448943661022393967654542409240324397239850987856309960445120031387258697886724814803092099073574832293199376121826224289681899774941552060193296275712476
| 2025-04-16T18:14:52
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -320.963684
|
[
[
-0.7099288105964661,
-1.3612455129623413,
0.17840729653835297
],
[
1.1667555570602417,
-0.810531735420227,
1.0892372131347656
],
[
-0.010267999954521656,
-1.939902901649475,
-0.7617725729942322
],
[
-0.6540407538414001,
-0.12021587044000626,
0.24151577055454254
],
[
-0.6994771361351013,
2.138643980026245,
-0.4793117940425873
],
[
-0.5546103715896606,
1.7967889308929443,
0.22319836914539337
],
[
1.2128210067749023,
0.5288446545600891,
-1.0426725149154663
],
[
-0.029078690335154533,
-1.3287166357040405,
1.3293335437774658
],
[
-0.28586918115615845,
0.09761063754558563,
0.11364617198705673
],
[
-2.631108045578003,
-0.8774917721748352,
0.057359300553798676
],
[
-1.2778892517089844,
1.719536304473877,
-1.6040306091308594
],
[
0.6989582777023315,
2.042943000793457,
1.976884365081787
],
[
0.8294273018836975,
0.7875440120697021,
0.5761502385139465
],
[
-1.6653831005096436,
0.7297806739807129,
0.16019202768802643
],
[
-0.0398719497025013,
-1.532132863998413,
0.2553073465824127
],
[
3.037235975265503,
-0.023115679621696472,
1.8193626403808594
],
[
-0.7732818126678467,
0.08979527652263641,
0.7555849552154541
],
[
0.5296558737754822,
-0.3973607122898102,
-1.4527106285095215
],
[
0.6397134065628052,
0.6946054100990295,
-0.5573996901512146
],
[
-0.004787350073456764,
0.3823489248752594,
-1.4384113550186157
],
[
0.8375924825668335,
0.716249942779541,
-1.2015506029129028
],
[
-0.41277948021888733,
-0.7601161599159241,
-0.36478546261787415
],
[
-0.581843376159668,
-0.46092119812965393,
-0.1989147663116455
],
[
0.5864195823669434,
0.09915660321712494,
0.7848588824272156
],
[
0.8548076748847961,
0.2985108494758606,
1.0561306476593018
],
[
0.29216715693473816,
-0.8119983673095703,
-0.26204928755760193
],
[
-1.4309066534042358,
0.431858628988266,
-1.008078694343567
],
[
-0.4244900941848755,
-0.9538905024528503,
0.20895488560199738
],
[
0.10754074156284332,
-0.6119934320449829,
-0.14014120399951935
],
[
0.7807826995849609,
-0.4456670880317688,
-1.2169716358184814
],
[
0.6782147288322449,
-0.6595563888549805,
0.6779804229736328
],
[
-0.06660260260105133,
0.5407832264900208,
0.22472016513347626
]
] |
[
[
1.9089030027389526,
-2.0522570610046387,
8.605437278747559
],
[
-2.0522570610046387,
5.531968116760254,
2.7901101112365723
],
[
8.605437278747559,
2.7901101112365723,
13.699928283691406
]
] | true
| null | null | null | null | null | 3.540539
| 1.544986
| null |
CO_4621650621845655472796965
|
4621650621845655472796965617649683472762058549034301399992440189017300696180998494839104349781741428633702340065752613013828092339804199703748122612079038
|
1019665542030659051251912718029730814677176228041466954786060700769889476160812969921859782677847928038763396764605031993048664170651099950131220751049797
|
[
[
2.8175859451293945,
-4.880201816558838,
0
],
[
2.8175859451293945,
4.880201816558838,
0
],
[
0,
0,
23.83082389831543
]
] |
[
[
0.279121994972229,
0.47043898701667786,
23.38806915283203
],
[
0.09813199937343597,
0.1023859977722168,
8.716053009033203
],
[
4.074275016784668,
-1.204509973526001,
23.82863998413086
],
[
1.5480610132217407,
2.658716917037964,
9.36237907409668
],
[
1.848649024963379,
-2.43586802482605,
23.829416275024414
],
[
1.6496210098266602,
-2.5648159980773926,
8.949801445007324
],
[
2.542052984237671,
0.7519310116767883,
23.6568660736084
],
[
2.9708189964294434,
0.19370199739933014,
9.223030090332031
],
[
2.8079938888549805,
4.375401973724365,
4.266321182250977
],
[
0.43922901153564453,
-0.2471410036087036,
13.707622528076172
],
[
1.5493639707565308,
1.8468650579452515,
4.988954067230225
],
[
1.4596799612045288,
2.4963910579681396,
13.592000007629395
],
[
4.356356143951416,
2.0007500648498535,
4.061018943786621
],
[
1.816985011100769,
-2.8823089599609375,
13.812066078186035
],
[
2.927194118499756,
-0.05290599912405014,
4.54307222366333
],
[
2.3253579139709473,
0.3384920060634613,
14.31303596496582
],
[
1.324887990951538,
-1.490170955657959,
6.292113780975342
],
[
1.1369470357894897,
-1.6655349731445312,
16.61004638671875
],
[
2.0211260318756104,
0.8365939855575562,
7.172205924987793
],
[
3.0244829654693604,
0.7953870296478271,
17.44869613647461
],
[
4.675847053527832,
0.8386639952659607,
6.650500774383545
],
[
3.1306560039520264,
-2.9042980670928955,
16.218460083007812
],
[
3.9483089447021484,
-1.4394320249557495,
7.014741897583008
],
[
4.1201090812683105,
-0.4369649887084961,
16.002119064331055
],
[
0.8845139741897583,
1.099918007850647,
1.987056016921997
],
[
1.7471150159835815,
1.4235049486160278,
11.439105987548828
],
[
2.875951051712036,
3.40535306930542,
2.067368984222412
],
[
3.3217270374298096,
3.760010004043579,
11.186822891235352
],
[
2.6858301162719727,
-1.3249080181121826,
2.34562611579895
],
[
2.854825019836426,
-0.9684529900550842,
12.112150192260742
],
[
3.8339760303497314,
0.9569100141525269,
1.9093209505081177
],
[
4.613199234008789,
1.026252031326294,
11.268238067626953
]
] |
[
true,
true,
true
] |
Mo32
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T3000_4_mp-1066523_elastic_B222_dist03_4_13"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3732/MD_3822345200460885929033732.json
| null |
{"materials-project-id": "mp-1066523", "hash": "3822345200460885929033732018831922989850783407511352836251855659212757348074927520673720814350514086619187073101426284816541128616508798286383136872140662", "id": "MD_3822345200460885929033732"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1045015078714829340401740
|
10450150787148293404017407156837066057705568713312100583120508023037607843789690574922699395622998333195912532398783279449258008744300942500610373904651997
| 2025-04-16T20:03:53
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -156.272461
|
[
[
4.691034317016602,
1.7704843282699585,
-0.7218535542488098
],
[
-0.1927129328250885,
-0.23826895654201508,
-0.21535836160182953
],
[
1.2255977392196655,
-3.2470433712005615,
0.08761181682348251
],
[
-0.3157239258289337,
0.24807199835777283,
-0.4049437642097473
],
[
0.7070723176002502,
-0.1720881313085556,
-0.771133303642273
],
[
-0.3271152079105377,
0.18527083098888397,
0.38176214694976807
],
[
-0.24825234711170197,
-0.45146360993385315,
-0.4836072623729706
],
[
0.6470463871955872,
0.18962441384792328,
-0.5670689344406128
],
[
0.587470293045044,
0.12108498811721802,
1.0807806253433228
],
[
-0.7970025539398193,
-1.7650119066238403,
0.07874103635549545
],
[
-0.19736215472221375,
0.6387715935707092,
1.0118365287780762
],
[
-0.09267772734165192,
1.6119571924209595,
-0.2378053516149521
],
[
-2.1468801498413086,
1.1483906507492065,
1.8197097778320312
],
[
0.1560932844877243,
0.26249268651008606,
-0.4503050148487091
],
[
-0.8887298703193665,
1.2087546586990356,
1.0307995080947876
],
[
-2.8079280853271484,
-1.5109376907348633,
-1.639423131942749
]
] |
[
[
-30.245529174804688,
-0.6164039969444275,
2.649445056915283
],
[
-0.6164039969444275,
-27.87314224243164,
-0.9507200121879578
],
[
2.649445056915283,
-0.9507200121879578,
-32.96517562866211
]
] | true
| null | null | null | null | null | 5.065717
| 1.729657
| null |
CO_2785525244134270248375169
|
2785525244134270248375169633086017221012124324233371374965052313019733583796218359490996264118518208474144491667955886368900020687091288394651236129653296
|
10260758148633476027234872663430859864582141732180530700958419401320825653387399810239105696860607172915417915731550694580673868957516071237291045838942442
|
[
[
8.235807418823242,
0,
0
],
[
0,
6.335236072540283,
0
],
[
0,
0,
6.335236072540283
]
] |
[
[
7.331996917724609,
0.061733998358249664,
6.19628381729126
],
[
8.061152458190918,
6.051858901977539,
2.8442509174346924
],
[
7.2740020751953125,
4.1250481605529785,
0.5650129914283752
],
[
7.985943794250488,
3.4935569763183594,
3.74891996383667
],
[
2.711458921432495,
0.30486100912094116,
0.4611159861087799
],
[
3.6915600299835205,
0.2607420086860657,
2.8732709884643555
],
[
3.5417709350585938,
2.8747940063476562,
0.05106699839234352
],
[
3.0481669902801514,
2.7985761165618896,
3.214690923690796
],
[
0.8942559957504272,
1.6731150150299072,
1.4631450176239014
],
[
1.35508394241333,
1.7725640535354614,
4.639010906219482
],
[
1.7027180194854736,
4.294695854187012,
1.3171160221099854
],
[
1.7205029726028442,
4.288483142852783,
4.913147926330566
],
[
5.650537967681885,
1.2026859521865845,
0.8524349927902222
],
[
5.20357084274292,
1.4765889644622803,
4.463879108428955
],
[
5.211479187011719,
4.154974937438965,
1.520251989364624
],
[
5.570444107055664,
5.512372016906738,
5.223053932189941
]
] |
[
true,
true,
true
] |
Mo16
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T3000_0_mp-129_elastic_B222_dist03_0_16"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6994/MD_1218455025909496628366994.json
| null |
{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1045273495083019416401488
|
10452734950830194164014880792438549764322964378895698375049923405554909567232175714517692808713430841096160820136507072594530975976443259773113490657116830
| 2025-04-16T18:49:16
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -172.061783
|
[
[
-0.059962861239910126,
-0.1915798932313919,
-0.07373339682817459
],
[
-0.17371900379657745,
0.01872928999364376,
0.10025493800640106
],
[
0.1776214987039566,
0.033448461443185806,
-0.0030347700230777264
],
[
0.23657694458961487,
0.2194228321313858,
-0.05277476832270622
],
[
-0.35022401809692383,
-0.010080959647893906,
0.0032908699940890074
],
[
-0.250466525554657,
0.4804496765136719,
0.034568868577480316
],
[
-0.21798506379127502,
0.38382431864738464,
-0.05261294171214104
],
[
-0.823352038860321,
-0.145668625831604,
0.0007207000162452459
],
[
0.24255996942520142,
-0.2643115520477295,
-0.037221431732177734
],
[
0.36142295598983765,
-0.5317674875259399,
0.13584959506988525
],
[
0.043422408401966095,
-0.2580908536911011,
0.032429661601781845
],
[
0.49011632800102234,
0.13443230092525482,
-0.13435542583465576
],
[
0.025361739099025726,
0.003896530019119382,
0.04048573970794678
],
[
0.20298686623573303,
-0.20639827847480774,
0.15306660532951355
],
[
0.06238088011741638,
0.2056059092283249,
-0.1979714334011078
],
[
0.03318282961845398,
0.12806940078735352,
0.051017891615629196
]
] |
[
[
2.711698055267334,
28.770978927612305,
0.005047000013291836
],
[
28.770978927612305,
-3.2967309951782227,
-0.0310479998588562
],
[
0.005047000013291836,
-0.0310479998588562,
4.310361862182617
]
] | true
| null | null | null | null | null | 0.836139
| 0.357099
| null |
CO_2722143712851148536600758
|
2722143712851148536600758044164548362315701887548260444777076208588911255204089143052686344310390402380895553594330485725352271595651309406123130905688677
|
2709783699338214927877771718060294165136284969779375095688641891289784324637894444931620119246997069472302369881597370750973073794455221909035105190822268
|
[
[
6.335236072540283,
1.9005709886550903,
0
],
[
0,
6.335236072540283,
0
],
[
0,
0,
6.335236072540283
]
] |
[
[
0.026907000690698624,
0.4896309971809387,
6.334201812744141
],
[
0.05832400172948837,
0.4396890103816986,
3.1554579734802246
],
[
6.33220100402832,
5.542973041534424,
0.009453999809920788
],
[
0.01332900021225214,
3.6034319400787354,
3.1743669509887695
],
[
3.21218204498291,
6.133526802062988,
6.329606056213379
],
[
3.2244410514831543,
6.084558963775635,
3.165710926055908
],
[
3.213886022567749,
2.9406158924102783,
0.006763000041246414
],
[
3.267760992050171,
2.959902048110962,
3.169605016708374
],
[
1.5448650121688843,
1.8078219890594482,
1.5863230228424072
],
[
1.5146199464797974,
1.83816397190094,
4.735891819000244
],
[
1.5476349592208862,
4.967729091644287,
1.5807280540466309
],
[
1.5017249584197998,
4.952897071838379,
4.767749786376953
],
[
4.735992908477783,
7.443241119384766,
1.5756709575653076
],
[
4.701961994171143,
7.489894866943359,
4.733078956604004
],
[
4.733407020568848,
4.2639851570129395,
1.5970020294189453
],
[
4.717411994934082,
4.294867992401123,
4.760274887084961
]
] |
[
true,
true,
true
] |
Mo16
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T750_0_mp-129_elastic_B222_dist03_6_14"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6994/MD_1218455025909496628366994.json
| null |
{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1045350187796754463740449
|
10453501877967544637404494367887828756710366379121618334513455402153613398806893159839533624974486139696634291358724012612325594414385885215275036068700448
| 2025-04-16T21:44:51
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -81.195084
|
[
[
-1.6523386240005493,
2.3498125076293945,
-0.7495391964912415
],
[
-0.34535738825798035,
-0.16549724340438843,
1.371741771697998
],
[
-1.6781085729599,
-0.7653775215148926,
0.8956354260444641
],
[
-0.27933281660079956,
0.1677420735359192,
-0.6783567667007446
],
[
1.4619839191436768,
-0.8667836785316467,
1.5270142555236816
],
[
0.29605552554130554,
2.1428003311157227,
-1.6389306783676147
],
[
2.5620648860931396,
-0.5682514309883118,
-0.5691600441932678
],
[
-0.36492058634757996,
-2.294419765472412,
-0.15833927690982819
]
] |
[
[
1.8484740257263184,
2.8991920948028564,
1.608747959136963
],
[
2.8991920948028564,
-3.951361894607544,
4.625546932220459
],
[
1.608747959136963,
4.625546932220459,
4.707228183746338
]
] | true
| null | null | null | null | null | 2.968779
| 2.151079
| null |
CO_1354949382621470985308322
|
1354949382621470985308322511254382518770941579334963218960066052335900939410510273842344717457472203295647981794377302363157029502260424528273102842532395
|
11346132280325914303789530681499197776094893405249214499561180849446782034621053924252684905257722337158415019971446414858255743969559046464529306872293607
|
[
[
2.790102005004883,
-4.8325982093811035,
-1.4497790336608887
],
[
2.790102005004883,
4.8325982093811035,
1.4497790336608887
],
[
0,
0,
5.058008193969727
]
] |
[
[
0.2628360092639923,
-0.2318270057439804,
0.7485659718513489
],
[
5.548279762268066,
0.037397000938653946,
3.0662620067596436
],
[
1.5703020095825195,
2.6599481105804443,
1.9186880588531494
],
[
4.090948104858398,
-2.306411027908325,
3.1937808990478516
],
[
1.5207879543304443,
-2.445019006729126,
0.37279200553894043
],
[
4.198163032531738,
1.9586249589920044,
4.733523845672607
],
[
2.440294027328491,
0.17558999359607697,
1.9021530151367188
],
[
2.689203977584839,
0.15169799327850342,
4.296267032623291
]
] |
[
true,
true,
true
] |
Mo8
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T3000_6_mp-1056004_elastic_B222_dist03_8_14"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1426/MD_1546279540348808226191426.json
| null |
{"materials-project-id": "mp-1056004", "hash": "1546279540348808226191426280339017982600682782567448803308393499565995436710989199120281085154028338732977293131397308549833343550702523976283983782478882", "id": "MD_1546279540348808226191426"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1045439082339693297684258
|
10454390823396932976842585673978398239480348653537285460376542225197685176963768034047877556444423657967980919759925404684345779565233771351797620663608870
| 2025-04-16T18:33:20
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -279.461975
|
[
[
0.29197031259536743,
-0.6482139229774475,
-7.33242654800415
],
[
-0.9724315404891968,
-0.8062289953231812,
-4.253730773925781
],
[
-0.6411387324333191,
0.5671458840370178,
-3.6143646240234375
],
[
-2.043972969055176,
0.680753231048584,
-2.144517183303833
],
[
-1.063718318939209,
1.5000025033950806,
-8.81039810180664
],
[
0.9315943717956543,
0.06065255030989647,
-3.7638542652130127
],
[
2.299051284790039,
0.06109656020998955,
-5.392410755157471
],
[
0.852717399597168,
-3.065667152404785,
-4.019798278808594
],
[
-0.6101827621459961,
1.3586046695709229,
3.8314766883850098
],
[
-1.5167570114135742,
1.413375735282898,
5.968932151794434
],
[
-2.0685644149780273,
-1.6689082384109497,
3.2478458881378174
],
[
0.8707263469696045,
-0.35746923089027405,
5.149448394775391
],
[
3.882005214691162,
-0.051341600716114044,
3.7945315837860107
],
[
-0.3025483191013336,
1.75368070602417,
6.070394515991211
],
[
1.2879741191864014,
-2.451784133911133,
3.949618101119995
],
[
-0.19218672811985016,
1.502695918083191,
8.190228462219238
],
[
0.13251975178718567,
1.6985516548156738,
4.6172051429748535
],
[
-0.1423407346010208,
-1.5351711511611938,
9.897130012512207
],
[
-2.5334911346435547,
2.7017955780029297,
3.8973169326782227
],
[
0.5037664175033569,
-1.8981897830963135,
7.676530838012695
],
[
0.5973552465438843,
-1.1278963088989258,
3.9751293659210205
],
[
-0.04390174150466919,
2.242245674133301,
4.827455520629883
],
[
-0.12493988871574402,
-1.3845430612564087,
0.8826068639755249
],
[
1.37590754032135,
0.900423526763916,
0.647516131401062
],
[
-0.6939494609832764,
-1.6060177087783813,
-9.469221115112305
],
[
1.5953006744384766,
1.9589886665344238,
-3.572085380554199
],
[
-0.27409031987190247,
-2.4220986366271973,
-8.889019966125488
],
[
-1.0433695316314697,
2.265648603439331,
-4.306015491485596
],
[
-1.8945598602294922,
2.491842746734619,
-3.3566455841064453
],
[
0.2947332561016083,
-0.98808753490448,
-1.0363980531692505
],
[
0.964553713798523,
-0.44754329323768616,
-3.845468044281006
],
[
0.28195226192474365,
-2.6981756687164307,
-2.817004442214966
]
] |
[
[
411.71441650390625,
0.06364499777555466,
0.31110501289367676
],
[
0.06364499777555466,
413.4965515136719,
0.7486640214920044
],
[
0.31110501289367676,
0.7486640214920044,
377.87957763671875
]
] | true
| null | null | null | null | null | 10.016496
| 5.327968
| null |
CO_8292325086104111682020246
|
8292325086104111682020246487216723181229035791357768370611412931886493084764238651348377730124918268288764759998973823281842402860269442825188282251671727
|
1390189229688929518252527530898735720955189602188378076979937598464212046040541100399627552393230346864208289776868950997353179470733703644091679606869660
|
[
[
8.023971557617188,
0,
0
],
[
0,
8.023971557617188,
0
],
[
0,
0,
5.616779804229736
]
] |
[
[
8.016374588012695,
0.004269999917596579,
1.1087759733200073
],
[
0.0022980000358074903,
0.01016599964350462,
3.847299098968506
],
[
0.02169400081038475,
3.9994699954986572,
0.9944869875907898
],
[
0.037271998822689056,
3.983614921569824,
3.7556939125061035
],
[
4.048149108886719,
7.989688873291016,
1.1317540407180786
],
[
3.9988250732421875,
0.01370100025087595,
3.816973924636841
],
[
3.9561240673065186,
4.019184112548828,
1.0624209642410278
],
[
4.027013778686523,
4.093354225158691,
3.8398358821868896
],
[
8.020612716674805,
1.987023949623108,
2.18001389503479
],
[
0.029167000204324722,
1.9573359489440918,
4.942680835723877
],
[
0.055289000272750854,
6.051273822784424,
2.2393341064453125
],
[
7.984464168548584,
6.001123905181885,
5.002326011657715
],
[
3.9158120155334473,
2.0247910022735596,
2.201766014099121
],
[
4.02980899810791,
1.9403159618377686,
4.9391679763793945
],
[
3.9952259063720703,
6.0971832275390625,
2.18823504447937
],
[
4.025670051574707,
5.9812421798706055,
4.885207176208496
],
[
1.9924520254135132,
7.976762771606445,
2.128577947616577
],
[
2.0226330757141113,
0.011610000394284725,
4.780735015869141
],
[
2.0805439949035645,
3.945436954498291,
2.181396961212158
],
[
1.977821946144104,
4.038084983825684,
4.900360107421875
],
[
6.003289222717285,
0.07682599872350693,
2.2072179317474365
],
[
6.014799118041992,
7.9597368240356445,
4.9725871086120605
],
[
6.030823230743408,
4.09198522567749,
2.328979015350342
],
[
5.974384784698486,
3.9637451171875,
5.170228004455566
],
[
2.022804021835327,
2.0344929695129395,
1.1534700393676758
],
[
1.9538730382919312,
1.9485249519348145,
3.8352420330047607
],
[
2.0128591060638428,
6.08636999130249,
1.1626930236816406
],
[
2.0157129764556885,
5.924613952636719,
3.867171049118042
],
[
6.0656328201293945,
1.9324300289154053,
0.9548050165176392
],
[
5.994211196899414,
2.0867040157318115,
3.708430051803589
],
[
5.997078895568848,
6.0206780433654785,
1.0226930379867554
],
[
6.036858081817627,
6.107838153839111,
3.7771060466766357
]
] |
[
true,
true,
true
] |
Mo32
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T3000_3_mp-8637_elastic_B222_dist03_5_19"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/2513/MD_6966233607090115772682513.json
| null |
{"materials-project-id": "mp-8637", "hash": "6966233607090115772682513866328493864257802604788524296728866462601494288840305587996997246366084672544881309975060598897334822454883723648657276032455554", "id": "MD_6966233607090115772682513"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1045418899509373136273916
|
10454188995093731362739168734108014614094738882926114161591116877872790482821775753991237603748679000300389102849089564121876324230002283461675578225621488
| 2025-04-16T21:30:02
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -336.628235
|
[
[
0.021050220355391502,
-0.0556117407977581,
-0.10629250854253769
],
[
-0.11097922176122665,
0.03784928843379021,
-0.04321809113025665
],
[
0.06810557097196579,
0.013463109731674194,
-0.17068876326084137
],
[
0.028352340683341026,
-0.006545859854668379,
-0.02583559975028038
],
[
-0.08382464200258255,
0.06853082776069641,
-0.02398820035159588
],
[
-0.05304174870252609,
-0.12038496136665344,
-0.008236659690737724
],
[
-0.058547601103782654,
0.03909016028046608,
-0.057777829468250275
],
[
0.08604791760444641,
0.08743789792060852,
-0.05218132957816124
],
[
0.09511352330446243,
-0.017290590330958366,
-0.0018278099596500397
],
[
0.1016824021935463,
0.11296848207712173,
-0.033299770206213
],
[
0.06381457298994064,
-0.054705459624528885,
-0.013398589566349983
],
[
-0.06453423947095871,
-0.06270644813776016,
0.002627159934490919
],
[
-0.029217790812253952,
0.02892898954451084,
0.018019020557403564
],
[
0.13449539244174957,
0.004858099855482578,
-0.005857420153915882
],
[
-0.06097320094704628,
0.03784580156207085,
-0.02829952910542488
],
[
-0.025615859776735306,
-0.000635660020634532,
-0.0649123266339302
],
[
-0.006953429896384478,
0.006380009930580854,
0.01028014998883009
],
[
-0.007968300022184849,
0.04050910100340843,
0.055168621242046356
],
[
0.013621020130813122,
-0.014246400445699692,
0.01331133022904396
],
[
-0.06680574268102646,
0.042308248579502106,
0.10180182754993439
],
[
-0.017140919342637062,
-0.027108440175652504,
0.012254740111529827
],
[
0.20797297358512878,
-0.06711070984601974,
0.034095678478479385
],
[
0.010896979831159115,
0.02936973050236702,
0.060186151415109634
],
[
0.12596812844276428,
-0.12378369271755219,
0.139644593000412
],
[
-0.01187536958605051,
-0.03271745890378952,
0.059062499552965164
],
[
0.004786300007253885,
0.0014954600483179092,
0.11045446991920471
],
[
-0.05673779919743538,
-0.03895784169435501,
-0.006714019924402237
],
[
-0.01826349087059498,
0.018182160332798958,
-0.008505179546773434
],
[
-0.11592846363782883,
0.061528101563453674,
0.005543800070881844
],
[
0.01097789965569973,
0.024777010083198547,
0.058351799845695496
],
[
-0.17407813668251038,
-0.01185165997594595,
-0.021262280642986298
],
[
-0.010370519943535328,
-0.021863389760255814,
-0.008463259786367416
]
] |
[
[
-2.0870349407196045,
1.673975944519043,
-1.664131999015808
],
[
1.673975944519043,
1.0403499603271484,
-0.07375500351190567
],
[
-1.664131999015808,
-0.07375500351190567,
0.3388729989528656
]
] | true
| null | null | null | null | null | 0.225147
| 0.098361
| null |
CO_1594107498704119553851789
|
1594107498704119553851789004207399047231525194819014082921224797473404513509281195561251889250545020132785004282350065935620303043564659478313722876411172
|
609504063137094803062520237263700701323992821065832145648281916237283142437893955011262453853972034423839664032542005423061686999270074178432436686956751
|
[
[
2.765146017074585,
-4.789373874664307,
0
],
[
2.765146017074585,
4.789373874664307,
0
],
[
-5.783086776733398,
0,
19.27695655822754
]
] |
[
[
-3.0171101093292236,
-4.7844648361206055,
19.273258209228516
],
[
0.007571999914944172,
-0.003916999790817499,
9.638626098632812
],
[
4.141106128692627,
-2.3859660625457764,
0.004155999980866909
],
[
-1.3831299543380737,
-2.3898160457611084,
9.641650199890137
],
[
-4.397626876831055,
-2.3981289863586426,
19.275041580200195
],
[
-1.3764009475708008,
2.4008939266204834,
9.635462760925293
],
[
2.7681190967559814,
0.0031129999551922083,
0.0006689999718219042
],
[
-2.772408962249756,
-0.004521999973803759,
9.641663551330566
],
[
-0.0054259998723864555,
-0.0014750000555068254,
4.818264007568359
],
[
-0.00433199992403388,
-0.014685999602079391,
14.458662986755371
],
[
1.3815829753875732,
2.391674041748047,
4.822629928588867
],
[
-1.3754719495773315,
-2.390467882156372,
14.457048416137695
],
[
1.386713981628418,
-2.3995189666748047,
4.814971923828125
],
[
-1.378033995628357,
2.392554998397827,
14.457460403442383
],
[
2.7711470127105713,
-0.0034809999633580446,
4.817766189575195
],
[
-2.769624948501587,
0.011114000342786312,
14.464469909667969
],
[
1.3836270570755005,
-0.8020269870758057,
7.215244770050049
],
[
-4.1479878425598145,
-0.8075019717216492,
16.874284744262695
],
[
-0.00835500005632639,
-3.1972739696502686,
7.230563163757324
],
[
-2.7573070526123047,
1.5872520208358765,
16.873605728149414
],
[
-0.007462000008672476,
1.5935699939727783,
7.230519771575928
],
[
-2.768709897994995,
-3.1875970363616943,
16.867191314697266
],
[
-1.3820710182189941,
-0.8044170141220093,
7.228325843811035
],
[
-1.3869739770889282,
-0.7918040156364441,
16.862110137939453
],
[
1.3714519739151,
0.8057140111923218,
2.4054648876190186
],
[
1.3854459524154663,
0.8032169938087463,
12.040152549743652
],
[
2.768462896347046,
3.195240020751953,
2.4123339653015137
],
[
0.002389000030234456,
-1.5940090417861938,
12.047133445739746
],
[
2.76728892326355,
-1.5951980352401733,
2.4125940799713135
],
[
-0.0022279999684542418,
3.19508695602417,
12.05073070526123
],
[
4.149077892303467,
0.7968739867210388,
2.4125590324401855
],
[
-1.3792140483856201,
0.8012589812278748,
12.046684265136719
]
] |
[
true,
true,
true
] |
Mo32
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter1_4_mp-1066523_elastic_B222_dist03_11_0"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3732/MD_3822345200460885929033732.json
| null |
{"materials-project-id": "mp-1066523", "hash": "3822345200460885929033732018831922989850783407511352836251855659212757348074927520673720814350514086619187073101426284816541128616508798286383136872140662", "id": "MD_3822345200460885929033732"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1045481161955379606948222
|
10454811619553796069482229808679436418526293787158864965320238235969554367027403664064911026900058454038817771672154302965745797955163383372370905256054621
| 2025-04-16T19:00:21
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -74.325752
|
[
[
0.25401920080184937,
0.8226189017295837,
-0.0659923329949379
],
[
0.6486513614654541,
0.35588276386260986,
-0.20731249451637268
],
[
0.6692513823509216,
0.3188587725162506,
0.13564279675483704
],
[
-1.211469054222107,
-0.9078895449638367,
0.37550482153892517
],
[
-0.5593596696853638,
-0.06082763895392418,
-0.356612890958786
],
[
1.0170001983642578,
-0.6242284774780273,
-0.320345014333725
],
[
-0.6004565954208374,
-0.7676923274993896,
0.39062100648880005
],
[
-0.21774591505527496,
0.8631847500801086,
0.04857252165675163
]
] |
[
[
-10.05739974975586,
-3.000080108642578,
-0.06586000323295593
],
[
-3.000080108642578,
-12.5170316696167,
2.226855993270874
],
[
-0.06586000323295593,
2.226855993270874,
-11.052260398864746
]
] | true
| null | null | null | null | null | 1.559783
| 0.973561
| null |
CO_5748205970035003249246113
|
5748205970035003249246113065021768918084492678674991601649163744996969943452409945245867897007873594459425026550482591394789406380661212270055906933947371
|
6287501499394297799860480028941265422363213119083059488428780878487358420020617354663722070818468616369012332651261189981608491277012586844687235139515193
|
[
[
5.186369895935059,
0,
0
],
[
0,
6.742280960083008,
0
],
[
0,
0,
5.186369895935059
]
] |
[
[
0.01129399985074997,
0.09603899717330933,
5.106794834136963
],
[
0.14344699680805206,
6.6479878425598145,
2.580540895462036
],
[
5.060180187225342,
2.7059240341186523,
0.07966899871826172
],
[
5.130980968475342,
2.6157400608062744,
2.656606912612915
],
[
2.6243269443511963,
6.65073299407959,
5.134760856628418
],
[
2.7219200134277344,
0.08996500074863434,
2.5218141078948975
],
[
2.6160519123077393,
2.5853309631347656,
0.015718000009655952
],
[
2.437278985977173,
2.4655818939208984,
2.6495749950408936
]
] |
[
true,
true,
true
] |
Mo8
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T750_7_sc_elastic_B222_dist03_2_17"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1045532315529304363719425
|
10455323155293043637194250965776892987866714695658991496472418237393481075393807484498732497876567610227846874704387828807659614032944452649682540963817128
| 2025-04-16T16:25:12
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -76.614899
|
[
[
-0.30713942646980286,
-0.9175500273704529,
-0.153370663523674
],
[
0.4500977396965027,
0.583321213722229,
-0.021325359120965004
],
[
1.0499542951583862,
-0.009702409617602825,
-0.6395052075386047
],
[
0.507888674736023,
-0.6282254457473755,
0.8066333532333374
],
[
-0.6058628559112549,
0.299134224653244,
-0.1776845008134842
],
[
0.2949361801147461,
-1.1715689897537231,
-0.1545441448688507
],
[
-1.2103956937789917,
1.6892632246017456,
0.4465915858745575
],
[
-0.17959700524806976,
0.15540818870067596,
-0.10679884999990463
]
] |
[
[
-20.595048904418945,
-2.2321200370788574,
0.5789819955825806
],
[
-2.2321200370788574,
-18.05683135986328,
-1.4088410139083862
],
[
0.5789819955825806,
-1.4088410139083862,
-11.741220474243164
]
] | true
| null | null | null | null | null | 2.125585
| 1.048801
| null |
CO_1858036888560660478325089
|
1858036888560660478325089180978374937055073750321065695183961658166800120578487039749923540627148143459626579972781515494624917430548338024880300321771394
|
8149702503465992135505409526622018010861810859756430437956302942972547454664155161744234770757209516919756340808239159277531064083638438404371476736475278
|
[
[
3.6271328926086426,
-4.8325982093811035,
0
],
[
3.6271328926086426,
4.8325982093811035,
0
],
[
0,
0,
5.058008193969727
]
] |
[
[
3.7710819244384766,
-4.241738796234131,
0.6004779934883118
],
[
3.571229934692383,
4.339704990386963,
3.4304020404815674
],
[
4.2183990478515625,
-1.697363018989563,
1.9397590160369873
],
[
4.557604789733887,
-2.154149055480957,
4.279385089874268
],
[
5.455089092254639,
2.2455639839172363,
0.7654759883880615
],
[
5.6818461418151855,
1.7803150415420532,
3.256772041320801
],
[
2.833345890045166,
0.06332000344991684,
1.6825900077819824
],
[
2.8346059322357178,
-0.33565300703048706,
4.277169227600098
]
] |
[
true,
true,
true
] |
Mo8
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T3000_6_mp-1056004_elastic_B222_dist03_0_19"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1426/MD_1546279540348808226191426.json
| null |
{"materials-project-id": "mp-1056004", "hash": "1546279540348808226191426280339017982600682782567448803308393499565995436710989199120281085154028338732977293131397308549833343550702523976283983782478882", "id": "MD_1546279540348808226191426"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1045583664672494116039397
|
10455836646724941160393975421094695577631954355722330103692053150115322364594849488718419628651379803954678835580007376091815626518114913968413591289793664
| 2025-04-16T16:52:26
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -171.930084
|
[
[
0.055212631821632385,
0.17900240421295166,
0.7793290615081787
],
[
0.16316206753253937,
-0.019894810393452644,
-0.5862518548965454
],
[
-0.13733261823654175,
0.4210447669029236,
0.3464461863040924
],
[
0.21384862065315247,
0.20379693806171417,
-0.3988487124443054
],
[
-0.1260373443365097,
0.034119389951229095,
0.7497384548187256
],
[
0.4300089478492737,
0.11502355337142944,
-0.5900388956069946
],
[
0.22559359669685364,
0.005593189969658852,
0.4348462224006653
],
[
0.11041653156280518,
-0.15672656893730164,
-0.3982866406440735
],
[
-0.34106943011283875,
-0.014657019637525082,
0.5308951735496521
],
[
-0.4686543941497803,
-0.22722581028938293,
-0.7533600926399231
],
[
-0.2997378408908844,
-0.23738715052604675,
0.6220505237579346
],
[
0.3006615936756134,
-0.16532255709171295,
-0.39957019686698914
],
[
-0.22390450537204742,
-0.06910798698663712,
0.3000594973564148
],
[
0.3325539529323578,
0.15129685401916504,
-0.596986711025238
],
[
0.12196995317935944,
-0.29613739252090454,
0.6383222341537476
],
[
-0.356685996055603,
0.07658527791500092,
-0.678298830986023
]
] |
[
[
-3.491605043411255,
0.06328199803829193,
28.888105392456055
],
[
0.06328199803829193,
4.133255958557129,
-0.023572999984025955
],
[
28.888105392456055,
-0.023572999984025955,
3.9163269996643066
]
] | true
| null | null | null | null | null | 0.915871
| 0.641871
| null |
CO_9223950116433913984221623
|
922395011643391398422162352534490089418573062361835069187283810657808719596338962800254864774170418155339002072788088792638094497281369129780849148499892
|
11518415659634824699666484401225153058196107716552012446994144042166554432239374122556279625721839024322464038166700680125310814879754362082819069791117198
|
[
[
6.335236072540283,
0,
0
],
[
0,
6.335236072540283,
0
],
[
1.9005709886550903,
0,
6.335236072540283
]
] |
[
[
2.384406089782715,
6.310029983520508,
6.297295093536377
],
[
6.097407817840576,
0.008976000361144543,
3.231126070022583
],
[
0.4775109887123108,
3.1357319355010986,
0.0024129999801516533
],
[
6.103334903717041,
3.1576249599456787,
3.220594882965088
],
[
5.568116188049316,
0.006039000116288662,
6.2942070960998535
],
[
2.9102389812469482,
6.32023811340332,
3.2383298873901367
],
[
5.522225856781006,
3.1636059284210205,
6.3303751945495605
],
[
2.9493350982666016,
3.180704116821289,
3.2161569595336914
],
[
1.8300549983978271,
1.5778369903564453,
1.528367042541504
],
[
7.469642162322998,
1.6086349487304688,
4.781928062438965
],
[
1.82048499584198,
4.769509792327881,
1.5087169408798218
],
[
7.426674842834473,
4.756470203399658,
4.760063171386719
],
[
4.986040115356445,
1.594586968421936,
1.5424180030822754
],
[
4.247716903686523,
1.5704419612884521,
4.775197982788086
],
[
4.958614826202393,
4.784421920776367,
1.519942045211792
],
[
4.302268981933594,
4.737034797668457,
4.769991874694824
]
] |
[
true,
true,
true
] |
Mo16
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T750_0_mp-129_elastic_B222_dist03_10_3"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6994/MD_1218455025909496628366994.json
| null |
{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1101091139733659497330649
|
1101091139733659497330649535002761533123246971261761030051108848660864510308028511982023974870159378994067728947857757951170863814297011140207416531885887
| 2025-04-16T15:43:48
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -255.147125
|
[
[
-2.333536148071289,
-0.4231796860694885,
0.3375692367553711
],
[
-0.9292839765548706,
0.4114264249801636,
-0.5037744641304016
],
[
1.1067746877670288,
2.9468295574188232,
0.5446190237998962
],
[
-0.34446901082992554,
2.301436185836792,
0.2867880165576935
],
[
0.5102160573005676,
-2.9478986263275146,
0.5115005970001221
],
[
-0.9454019069671631,
-3.245889663696289,
-0.8305168747901917
],
[
0.7473229169845581,
0.14613878726959229,
-0.16197487711906433
],
[
1.7759169340133667,
0.5452352166175842,
-0.8817874193191528
],
[
-1.9297624826431274,
-0.47832438349723816,
0.41125330328941345
],
[
-1.1675113439559937,
0.8049172163009644,
-0.3161795139312744
],
[
0.4795699417591095,
3.580402374267578,
-0.6916738748550415
],
[
0.16069047152996063,
1.8313263654708862,
-0.9481739401817322
],
[
-0.7075523734092712,
-3.5543642044067383,
0.44929239153862
],
[
-1.8895360231399536,
-3.0627529621124268,
0.7354546785354614
],
[
2.004305362701416,
0.4686530530452728,
-0.6192882657051086
],
[
3.074401617050171,
0.10909218341112137,
0.7574997544288635
],
[
-1.8245160579681396,
0.8959566354751587,
0.5529804825782776
],
[
-0.6076830625534058,
0.7513715028762817,
-0.605509340763092
],
[
0.15708249807357788,
3.48211407661438,
0.3861140012741089
],
[
-0.42558175325393677,
3.614978313446045,
-0.2056570053100586
],
[
0.20063556730747223,
-1.6815487146377563,
0.3377341628074646
],
[
-1.750558614730835,
-1.7779779434204102,
0.059350330382585526
],
[
1.8111896514892578,
0.2962643802165985,
-0.1351415365934372
],
[
2.2316675186157227,
0.308636337518692,
-0.5173750519752502
],
[
-0.7757253050804138,
-0.6394850611686707,
0.3790262043476105
],
[
-1.4421895742416382,
-0.9233295321464539,
0.193648099899292
],
[
-1.3441882133483887,
1.5475218296051025,
-0.2832479774951935
],
[
0.04136065021157265,
1.8539276123046875,
-0.1566152572631836
],
[
-0.6548721790313721,
-2.9802708625793457,
-0.045938219875097275
],
[
-0.4630044996738434,
-3.033155679702759,
0.597714364528656
],
[
3.0666050910949707,
-0.6580130457878113,
-0.1681186556816101
],
[
2.167332172393799,
-0.4897526502609253,
0.5304020643234253
]
] |
[
[
490.2478332519531,
-0.64370197057724,
1.4862339496612549
],
[
-0.64370197057724,
529.1178588867188,
-0.5966809988021851
],
[
1.4862339496612549,
-0.5966809988021851,
291.1053771972656
]
] | true
| null | null | null | null | null | 3.678
| 2.418681
| null |
CO_1162318238458918033585275
|
11623182384589180335852757871120223900612848102191994697944068013742808634878206967983896424358625931170712326604448936149514709035554225196847270590262095
|
4761473310986928622074244296726118386765305952849082971789695430604805871437073375678727422839708906244851884797224775914263866104215801567020715802280849
|
[
[
2.8175859451293945,
-3.4161410331726074,
0
],
[
2.8175859451293945,
3.4161410331726074,
0
],
[
0,
0,
18.331401824951172
]
] |
[
[
5.562384128570557,
-0.017165999859571457,
18.309335708618164
],
[
5.58765983581543,
-0.01006999984383583,
9.193807601928711
],
[
1.3593469858169556,
1.559569001197815,
18.26517677307129
],
[
1.4268560409545898,
1.6020139455795288,
9.123285293579102
],
[
1.4485559463500977,
-1.5185060501098633,
18.3257999420166
],
[
1.4378609657287598,
-1.5776760578155518,
9.220870018005371
],
[
2.949099063873291,
0.06003100052475929,
0.039448998868465424
],
[
2.884963035583496,
0.004641999956220388,
9.19383430480957
],
[
5.590041160583496,
-0.02305700071156025,
4.553343772888184
],
[
2.866672992706299,
3.2177090644836426,
13.812684059143066
],
[
1.3954689502716064,
1.5422519445419312,
4.633860111236572
],
[
4.089539051055908,
-1.735996961593628,
13.816156387329102
],
[
1.4405280351638794,
-1.5830260515213013,
4.540060043334961
],
[
1.623769998550415,
-1.6756030321121216,
13.716565132141113
],
[
2.8882410526275635,
-0.020309999585151672,
4.605481147766113
],
[
2.7480781078338623,
0.14751200377941132,
13.652308464050293
],
[
1.2424989938735962,
-0.4916059970855713,
6.864457130432129
],
[
1.338850975036621,
-0.4209269881248474,
16.055683135986328
],
[
2.7109439373016357,
1.082298994064331,
6.866919994354248
],
[
2.7845458984375,
1.1998380422592163,
16.028554916381836
],
[
2.849656105041504,
-1.9155789613723755,
6.8701300621032715
],
[
2.948214054107666,
-1.8997429609298706,
16.057373046875
],
[
4.327865123748779,
-0.306659996509552,
6.886691093444824
],
[
4.3033928871154785,
-0.237963005900383,
16.03297233581543
],
[
1.2397799491882324,
0.5241609811782837,
2.2527990341186523
],
[
1.2353559732437134,
0.49577900767326355,
11.471273422241211
],
[
2.946578025817871,
1.882351040840149,
2.294205904006958
],
[
2.8929219245910645,
1.8831969499588013,
11.467994689941406
],
[
2.680845022201538,
-1.1320019960403442,
2.2873570919036865
],
[
2.727066993713379,
-1.1250720024108887,
11.395865440368652
],
[
4.301331043243408,
0.21759499609470367,
2.312035083770752
],
[
4.333827018737793,
0.27196699380874634,
11.487505912780762
]
] |
[
true,
true,
true
] |
Mo32
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T3000_4_mp-1066523_elastic_B222_dist03_3_0"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3732/MD_3822345200460885929033732.json
| null |
{"materials-project-id": "mp-1066523", "hash": "3822345200460885929033732018831922989850783407511352836251855659212757348074927520673720814350514086619187073101426284816541128616508798286383136872140662", "id": "MD_3822345200460885929033732"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1042762646093866763868074
|
10427626460938667638680747787954262570157043874233266369823748069071079297547065767306965030059480454279677740207365249443045103574877592138882714759478042
| 2025-04-16T18:16:20
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -82.041916
|
[
[
-0.3107897639274597,
-0.19130270183086395,
-0.15897588431835175
],
[
0.8695793151855469,
0.8395489454269409,
0.20013174414634705
],
[
-0.6091508269309998,
-1.2741615772247314,
0.3854106068611145
],
[
-0.06301715970039368,
0.030533969402313232,
-0.47009384632110596
],
[
-0.5722887516021729,
0.7020836472511292,
0.7775124907493591
],
[
-0.22030627727508545,
-0.12943804264068604,
-0.06413470208644867
],
[
0.6178668737411499,
-0.7890347242355347,
0.3322114944458008
],
[
0.2881629467010498,
0.8117315769195557,
-1.0020681619644165
]
] |
[
[
-5.594127178192139,
-0.07036100327968597,
-2.2224230766296387
],
[
-0.07036100327968597,
-9.702021598815918,
0.26204198598861694
],
[
-2.2224230766296387,
0.26204198598861694,
-5.286526203155518
]
] | true
| null | null | null | null | null | 1.463931
| 0.924601
| null |
CO_6595843019935486745354926
|
6595843019935486745354926647122279838024096236283680253300126789816274623941379986442737352164108150650733339287762914947553465048619397795009803628743422
|
7564810788026195087645492174130360445415392735773999198440499072058751777629905063971344493027464845837670538558403432765036452227688911264238309083916217
|
[
[
5.186369895935059,
0,
0
],
[
0,
5.186369895935059,
0
],
[
-1.5559109449386597,
0,
5.186369895935059
]
] |
[
[
1.1933989524841309,
3.1314520835876465,
3.2660319805145264
],
[
1.2382010221481323,
2.5702459812164307,
0.638617992401123
],
[
0.36484500765800476,
0.5920379757881165,
4.283939838409424
],
[
1.9766570329666138,
0.22666700184345245,
1.9797929525375366
],
[
4.117931842803955,
3.454371929168701,
0.4567520022392273
],
[
4.324716091156006,
1.2301839590072632,
2.1668219566345215
],
[
3.6526269912719727,
3.664525032043457,
3.2028660774230957
],
[
2.8398330211639404,
0.689628005027771,
4.75065803527832
]
] |
[
true,
true,
true
] |
Mo8
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter2_7_sc_elastic_B222_dist03_11_2000_8"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/2169/MD_5038272108731326564792169.json
| null |
{"temperature": 2000, "hash": "5038272108731326564792169255289409101806296861397970431569880381208879553004280715011540754918172690659147781535715733200062875503570190465144527282590642", "id": "MD_5038272108731326564792169"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1043225143444584195005057
|
10432251434445841950050576080236039658115235461786305306208222161681978863816698411444030781632230730824467139368701495302526002959305372078472989682592503
| 2025-04-16T21:43:16
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -81.595039
|
[
[
0.653974711894989,
-0.5929991006851196,
-0.2447565197944641
],
[
-1.2032536268234253,
0.6861445903778076,
-0.2764820158481598
],
[
0.7325345277786255,
-0.23565278947353363,
-0.1352468580007553
],
[
0.6369965076446533,
-0.5208070874214172,
0.6687788963317871
],
[
-0.8588394522666931,
0.7088562846183777,
-0.6929484605789185
],
[
-0.2689380943775177,
-1.8781918287277222,
0.16969577968120575
],
[
-0.8176265358924866,
0.4128372371196747,
0.24319462478160858
],
[
1.1251932382583618,
1.4200351238250732,
0.2677534520626068
]
] |
[
[
0.5102660059928894,
-0.17861199378967285,
1.2678810358047485
],
[
-0.17861199378967285,
-7.329209804534912,
-0.6646440029144287
],
[
1.2678810358047485,
-0.6646440029144287,
-8.784196853637695
]
] | true
| null | null | null | null | null | 1.904922
| 1.270728
| null |
CO_3233533934725815510319670
|
3233533934725815510319670895511323788242807103359311844640566920182319251657093529625975717858486384327371679012702861002878289869973664940553026011329239
|
5458248173300143870996433774800204445596068910267044612560719138708611216543040844727712361028597445782114186469006042918629100520437096743906138233879842
|
[
[
2.790102005004883,
-4.8325982093811035,
0
],
[
2.790102005004883,
4.8325982093811035,
0
],
[
-1.5174020528793335,
0,
5.058008193969727
]
] |
[
[
0.016383999958634377,
0.04151799902319908,
1.1467089653015137
],
[
0.1051969975233078,
-0.0978740006685257,
3.818837881088257
],
[
1.2669060230255127,
2.5430080890655518,
1.30029296875
],
[
1.3877509832382202,
2.4593191146850586,
3.900439977645874
],
[
1.412207007408142,
-2.504930019378662,
1.169137954711914
],
[
1.4934790134429932,
-2.3810019493103027,
3.767709970474243
],
[
2.811728000640869,
0.03187600150704384,
1.2396310567855835
],
[
2.6667559146881104,
-0.09191499650478363,
3.889272928237915
]
] |
[
true,
true,
true
] |
Mo8
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T750_6_mp-1056004_elastic_B222_dist03_11_2"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1426/MD_1546279540348808226191426.json
| null |
{"materials-project-id": "mp-1056004", "hash": "1546279540348808226191426280339017982600682782567448803308393499565995436710989199120281085154028338732977293131397308549833343550702523976283983782478882", "id": "MD_1546279540348808226191426"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1042958377276041936418894
|
10429583772760419364188949429949687108993855018357154863114187301775400703777110384678203986034183217814443629355131058026165112193901712892929886415259412
| 2025-04-16T20:41:37
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -322.288452
|
[
[
-0.47953277826309204,
-1.2874727249145508,
0.8798900842666626
],
[
-0.43783462047576904,
0.5224853157997131,
0.6155036091804504
],
[
0.4098491668701172,
-0.5164371132850647,
-0.3012906610965729
],
[
-0.5582623481750488,
0.05106665939092636,
0.3466075658798218
],
[
-0.08999363332986832,
0.3661636412143707,
-0.5878682732582092
],
[
-0.8401514887809753,
-0.5116803646087646,
-0.1839754581451416
],
[
-0.18099330365657806,
-0.17663782835006714,
0.32510486245155334
],
[
-0.5738213658332825,
0.8315566778182983,
-0.7383605241775513
],
[
-0.09770674258470535,
-0.9774115681648254,
0.1930231899023056
],
[
0.8398576378822327,
0.4752652645111084,
-0.5788317918777466
],
[
-0.37736690044403076,
0.9973217248916626,
0.497111439704895
],
[
-0.175935298204422,
-0.11290866136550903,
0.03296357020735741
],
[
-0.7545790076255798,
0.25427472591400146,
0.22374001145362854
],
[
-0.7674990296363831,
0.42214107513427734,
-0.24496786296367645
],
[
-0.3315580189228058,
-0.040308889001607895,
0.11518838256597519
],
[
0.3790830671787262,
-0.5399199724197388,
-0.47517767548561096
],
[
-0.14670853316783905,
0.16148750483989716,
0.44910928606987
],
[
0.10370226949453354,
0.23165303468704224,
-0.2701939642429352
],
[
0.9634674787521362,
-0.03674177825450897,
-0.1362094134092331
],
[
-0.3015425205230713,
0.3766881227493286,
-0.8067405819892883
],
[
0.9180904626846313,
-0.12228108942508698,
0.21537326276302338
],
[
0.4077145755290985,
-0.5184139609336853,
-0.2891829013824463
],
[
0.18645593523979187,
0.605134904384613,
0.6426154971122742
],
[
0.5748948454856873,
-0.556415319442749,
-0.11960233747959137
],
[
0.6847723126411438,
0.3545212745666504,
0.3765799105167389
],
[
-0.0654057189822197,
0.25436723232269287,
0.31445983052253723
],
[
-0.31477802991867065,
-0.19859907031059265,
-0.26553523540496826
],
[
0.278349906206131,
-0.6665956377983093,
0.30208131670951843
],
[
0.21911895275115967,
-0.2284446656703949,
-0.6810942888259888
],
[
0.7041205167770386,
0.2652379274368286,
-0.3665791153907776
],
[
-0.1758134663105011,
0.32084721326828003,
0.516201376914978
]
] |
[
[
-13.453951835632324,
0.16703300178050995,
0.45870500802993774
],
[
0.16703300178050995,
-12.824666976928711,
0.05391399934887886
],
[
0.45870500802993774,
0.05391399934887886,
-11.640310287475586
]
] | true
| null | null | null | null | null | 1.631485
| 0.793824
| null |
CO_1204172401168600589659278
|
12041724011686005896592786841756260565203929208976628732699044856610694668349771946588864787083984163675825939735170726792068952060965891015742148941086485
|
13250944734345643539451073950275801155516924029263485099866970319928215706448609336917034510663813653007791619983611486635848941145151287486650471561689192
|
[
[
8.023971557617188,
0,
0
],
[
0,
8.023971557617188,
0
],
[
0,
0,
8.023971557617188
]
] |
[
[
0.08183500170707703,
0.12463700026273727,
4.0099639892578125
],
[
0.14841899275779724,
3.9856700897216797,
0.03725999966263771
],
[
8.000377655029297,
4.173428058624268,
4.071630954742432
],
[
4.048031806945801,
0.09979300200939178,
0.07280600070953369
],
[
4.113148212432861,
0.03548799827694893,
4.066340923309326
],
[
4.152490139007568,
4.148058891296387,
0.00585199985653162
],
[
4.060787200927734,
4.058342933654785,
4.051417827606201
],
[
8.01829719543457,
1.9673210382461548,
2.0814530849456787
],
[
7.969629764556885,
2.0586719512939453,
6.0986127853393555
],
[
7.985091209411621,
5.887868881225586,
2.075299024581909
],
[
0.0061039999127388,
6.018633842468262,
6.09207820892334
],
[
4.164960861206055,
2.0810511112213135,
2.01713490486145
],
[
4.137722015380859,
2.0304949283599854,
6.012433052062988
],
[
4.152876853942871,
6.02813720703125,
2.0700180530548096
],
[
4.1733078956604,
6.013150215148926,
6.0645270347595215
],
[
2.026923894882202,
0.15782499313354492,
2.1548728942871094
],
[
2.062946081161499,
0.015644999220967293,
5.888041019439697
],
[
2.084078073501587,
3.9800961017608643,
2.110085964202881
],
[
1.9490079879760742,
4.024095058441162,
6.0485382080078125
],
[
6.1644392013549805,
7.972046852111816,
2.147378921508789
],
[
5.9901862144470215,
0.051569998264312744,
6.119375228881836
],
[
6.047587871551514,
4.07521390914917,
2.0777881145477295
],
[
6.093102931976318,
3.960892915725708,
6.016132831573486
],
[
1.9922029972076416,
2.0814969539642334,
7.99019193649292
],
[
1.9513230323791504,
2.1134839057922363,
4.033044815063477
],
[
2.1115570068359375,
6.138760089874268,
8.007092475891113
],
[
2.1410160064697266,
6.095632076263428,
4.126591205596924
],
[
6.090145111083984,
2.09437894821167,
0.08324900269508362
],
[
6.083169937133789,
2.0638680458068848,
4.103251934051514
],
[
6.070638179779053,
6.05908203125,
0.05361099913716316
],
[
6.114904880523682,
6.079130172729492,
4.09669303894043
]
] |
[
true,
true,
true
] |
Mo31
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 31
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T750_3_mp-8637_vacancies_Vac_0_18"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/2513/MD_6966233607090115772682513.json
| null |
{"materials-project-id": "mp-8637", "hash": "6966233607090115772682513866328493864257802604788524296728866462601494288840305587996997246366084672544881309975060598897334822454883723648657276032455554", "id": "MD_6966233607090115772682513"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1043353623611925020787859
|
10433536236119250207878594043714546014631019374620591753296837556145925596699483884358965699023162290425582707814609928654088933596542644920102471367664100
| 2025-04-16T16:45:28
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -327.717529
|
[
[
-1.9363363981246948,
0.22587527334690094,
1.1795217990875244
],
[
1.3557764291763306,
-0.9476891756057739,
0.7674399018287659
],
[
-1.8177224397659302,
-1.6131473779678345,
1.6492801904678345
],
[
-0.5894693732261658,
-0.08107849955558777,
-0.0012452199589461088
],
[
0.1150946095585823,
0.038617879152297974,
-3.028001308441162
],
[
-0.4674147367477417,
1.8824961185455322,
-0.09226302057504654
],
[
1.7817538976669312,
-1.0968581438064575,
-1.3379433155059814
],
[
-0.40291857719421387,
-1.2104012966156006,
0.9534580111503601
],
[
0.09092331677675247,
0.3391188383102417,
0.786287248134613
],
[
-1.963073492050171,
-1.2998802661895752,
-0.3742804229259491
],
[
-1.398545503616333,
2.0846076011657715,
-0.9303696155548096
],
[
0.9696773290634155,
1.209937572479248,
2.970712900161743
],
[
0.36881205439567566,
1.130776047706604,
1.2018048763275146
],
[
-2.296376943588257,
1.4319297075271606,
-0.2521871030330658
],
[
-0.08868811279535294,
-1.6748137474060059,
0.13426364958286285
],
[
2.907148599624634,
0.053722430020570755,
0.9150102734565735
],
[
-1.0353493690490723,
-0.16872015595436096,
0.7403369545936584
],
[
1.521286964416504,
1.0305525064468384,
-1.176213264465332
],
[
0.6026871800422668,
0.7565383315086365,
-0.06455402821302414
],
[
3.8161628246307373,
-0.7787443995475769,
-0.9731254577636719
],
[
1.1093181371688843,
0.8852996826171875,
-0.4792993366718292
],
[
-3.043872833251953,
0.16149753332138062,
-1.557934284210205
],
[
-0.6770660877227783,
-0.34962907433509827,
0.29157599806785583
],
[
0.12545613944530487,
1.320421814918518,
-1.0821162462234497
],
[
0.3281842768192291,
0.20003341138362885,
1.3956412076950073
],
[
0.5204009413719177,
-0.7323132753372192,
-0.7641801834106445
],
[
-0.7162245512008667,
-0.7192487716674805,
0.017984069883823395
],
[
-0.865984320640564,
-0.8230019211769104,
0.2716182768344879
],
[
-0.3666153848171234,
-0.40900662541389465,
0.15793463587760925
],
[
0.849619448184967,
-1.2455564737319946,
-1.781780481338501
],
[
0.8639259338378906,
-0.3169782757759094,
0.5399904251098633
],
[
0.339510053396225,
0.7156493067741394,
-0.07717134803533554
]
] |
[
[
42.198463439941406,
-4.069611072540283,
6.6134161949157715
],
[
-4.069611072540283,
47.58561325073242,
3.6358280181884766
],
[
6.6134161949157715,
3.6358280181884766,
66.88412475585938
]
] | true
| null | null | null | null | null | 4.014538
| 1.894681
| null |
CO_2152098575322887709722455
|
215209857532288770972245564082823635157113330637496089432770035786473134482086668436398576924770833555702383684071426242273756095813294658109174185662134
|
7036984935931850103709041952608146181947191678551171872869415047507334845189851255695997531330873137613647531910475857053902333312524061800456924045599199
|
[
[
2.8175859451293945,
-4.880201816558838,
0
],
[
2.8175859451293945,
4.880201816558838,
0
],
[
-5.499421119689941,
0,
18.331401824951172
]
] |
[
[
-2.5825979709625244,
-4.3464789390563965,
17.908740997314453
],
[
0.08192799985408783,
0.12389300018548965,
8.732625007629395
],
[
-1.1874079704284668,
-1.4246269464492798,
18.120990753173828
],
[
-1.2826290130615234,
-2.233009099960327,
9.340063095092773
],
[
1.607342004776001,
-2.2347099781036377,
0.5483459830284119
],
[
-1.1985399723052979,
2.351699113845825,
8.890218734741211
],
[
2.23927903175354,
0.42734700441360474,
0.5947859883308411
],
[
-2.605721950531006,
0.19439299404621124,
9.245487213134766
],
[
-0.05828800052404404,
-0.5444520115852356,
4.326089859008789
],
[
0.38797301054000854,
-0.18280500173568726,
13.62327766418457
],
[
1.5199520587921143,
1.8100500106811523,
4.970442771911621
],
[
-1.3202849626541138,
-2.3563311100006104,
13.353140830993652
],
[
1.5245749950408936,
-2.8853940963745117,
4.140842914581299
],
[
-1.0609380006790161,
1.8367279767990112,
13.633551597595215
],
[
2.9082789421081543,
-0.055883001536130905,
4.720418930053711
],
[
-3.2303669452667236,
0.14984199404716492,
14.265055656433105
],
[
1.2851409912109375,
-1.4979569911956787,
6.39044713973999
],
[
-1.6085200309753418,
3.5620620250701904,
16.364824295043945
],
[
1.9971330165863037,
0.7987189888954163,
7.212405204772949
],
[
-3.056205987930298,
1.522840976715088,
16.69361686706543
],
[
-0.9713839888572693,
0.8077700138092041,
6.611743927001953
],
[
-2.3026909828186035,
-3.1785171031951904,
15.806571006774902
],
[
1.1293940544128418,
3.387770891189575,
7.014473915100098
],
[
-1.3347500562667847,
-0.8175650238990784,
15.863143920898438
],
[
0.973721981048584,
1.2572230100631714,
2.274825096130371
],
[
-1.0507659912109375,
-3.4593279361724854,
11.401217460632324
],
[
2.9074199199676514,
3.5286099910736084,
2.096118927001953
],
[
0.5762640237808228,
-1.1189579963684082,
11.085240364074707
],
[
2.8932790756225586,
-1.348013997077942,
2.6490490436553955
],
[
-2.729434013366699,
-0.8623980283737183,
12.063289642333984
],
[
3.9914450645446777,
0.8453570008277893,
2.1155951023101807
],
[
-0.9886969923973083,
1.06187105178833,
11.245792388916016
]
] |
[
true,
true,
true
] |
Mo32
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T3000_4_mp-1066523_elastic_B222_dist03_11_16"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3732/MD_3822345200460885929033732.json
| null |
{"materials-project-id": "mp-1066523", "hash": "3822345200460885929033732018831922989850783407511352836251855659212757348074927520673720814350514086619187073101426284816541128616508798286383136872140662", "id": "MD_3822345200460885929033732"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1043405926795335635302277
|
10434059267953356353022777395829634543368198696264142130105960088333835141584242763891610980919808851382780313424618316070118095442346865906464648096469128
| 2025-04-16T16:26:57
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -74.138901
|
[
[
0.35449573397636414,
0.19126561284065247,
0.026789790019392967
],
[
0.40123680233955383,
0.06273415684700012,
-0.07471878826618195
],
[
0.3907165229320526,
0.034646231681108475,
0.04621342942118645
],
[
0.19862811267375946,
-0.1227683424949646,
0.07109112292528152
],
[
-0.421612948179245,
0.023112639784812927,
-0.048199158161878586
],
[
-0.1595415472984314,
-0.16109466552734375,
-0.033692460507154465
],
[
-0.36206746101379395,
-0.18451112508773804,
0.03610989823937416
],
[
-0.4018365442752838,
0.15654559433460236,
-0.023560529574751854
]
] |
[
[
-14.018365859985352,
-0.39265599846839905,
-0.16460199654102325
],
[
-0.39265599846839905,
-9.398980140686035,
-0.01421399973332882
],
[
-0.16460199654102325,
-0.01421399973332882,
-9.382447242736816
]
] | true
| null | null | null | null | null | 0.431896
| 0.368718
| null |
CO_5507158025462658707542677
|
5507158025462658707542677930258882609178500699722944571936001964812835862000831673627836900143439939832160747340729392690004331169813235315359273523490157
|
5780697800638686484665533156406254460310570586387616623740502051619241484343793519417911725846047606713891169895342904183801014224488250593151060141257173
|
[
[
6.742280960083008,
0,
0
],
[
0,
5.186369895935059,
0
],
[
0,
0,
5.186369895935059
]
] |
[
[
0.0011070000473409891,
0.009669000282883644,
5.173211097717285
],
[
0.023267000913619995,
5.1670098304748535,
2.592444896697998
],
[
6.718963146209717,
2.6152870655059814,
0.012637999840080738
],
[
6.738752841949463,
2.6025850772857666,
2.602449893951416
],
[
2.5993258953094482,
5.168527126312256,
5.1790242195129395
],
[
2.61024808883667,
0.013760999776422977,
2.582082986831665
],
[
2.5996310710906982,
2.5967509746551514,
0.0011820000363513827
],
[
2.5660080909729004,
2.5718889236450195,
2.602447986602783
]
] |
[
true,
true,
true
] |
Mo8
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T750_7_sc_elastic_B222_dist03_0_12",
"Mo_iter_all_Mo_iter1_7_sc_elastic_B222_dist03_0_4"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1043610422434786517793297
|
10436104224347865177932979265079178213615521944408199722048193397278610284655349217793093849062889855452053876401113252691086610426994046527976111587176075
| 2025-04-16T17:44:43
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -280.737427
|
[
[
0.8844096660614014,
-0.7864381670951843,
-5.678327560424805
],
[
-0.4131697714328766,
-0.8655528426170349,
-4.636496543884277
],
[
-1.5109479427337646,
0.550825834274292,
-0.7465498447418213
],
[
-1.1421080827713013,
0.5938520431518555,
-0.08890786021947861
],
[
-1.5057264566421509,
3.2091567516326904,
-6.919692039489746
],
[
0.7848415374755859,
-0.16931091248989105,
-4.263920307159424
],
[
3.661350727081299,
0.43076395988464355,
-3.5798580646514893
],
[
0.09396903961896896,
-3.6772985458374023,
-3.545231819152832
],
[
-0.019705750048160553,
1.5036226511001587,
3.2789390087127686
],
[
-3.381068706512451,
2.9122910499572754,
4.511842250823975
],
[
-1.551103115081787,
-1.465909719467163,
2.1525816917419434
],
[
1.5474791526794434,
-1.1902503967285156,
2.4146101474761963
],
[
3.7684922218322754,
-0.5056732296943665,
2.7999558448791504
],
[
0.6405609250068665,
2.8342537879943848,
3.924227476119995
],
[
0.9598203301429749,
-2.8257226943969727,
4.428108215332031
],
[
1.006801962852478,
2.19757080078125,
7.054038047790527
],
[
0.6415716409683228,
1.456549048423767,
4.092375755310059
],
[
-0.08316238969564438,
-3.963939905166626,
9.373207092285156
],
[
-2.8856916427612305,
4.0461907386779785,
5.069311618804932
],
[
0.043932538479566574,
-2.6543829441070557,
6.537515640258789
],
[
0.374129980802536,
-1.791719675064087,
3.3788349628448486
],
[
-0.41985926032066345,
2.6437768936157227,
2.8107166290283203
],
[
-0.28677651286125183,
-1.3141272068023682,
-1.2556676864624023
],
[
1.3906489610671997,
1.6123225688934326,
-2.4540581703186035
],
[
-1.476468563079834,
-4.552630424499512,
-8.538649559020996
],
[
2.2261903285980225,
2.1925876140594482,
-5.100015640258789
],
[
-0.773556649684906,
-2.2680442333221436,
-7.446770191192627
],
[
-1.4940910339355469,
3.8860321044921875,
-4.797854900360107
],
[
-2.4807660579681396,
2.828718900680542,
-0.6934522986412048
],
[
-0.03206460922956467,
-2.312209129333496,
0.7512190937995911
],
[
1.5923758745193481,
-0.44590604305267334,
-1.6666648387908936
],
[
-0.16036199033260345,
-2.109468936920166,
-1.1652673482894897
]
] |
[
[
403.7760925292969,
0.13928599655628204,
0.3049359917640686
],
[
0.13928599655628204,
408.15997314453125,
0.16185399889945984
],
[
0.3049359917640686,
0.16185399889945984,
378.7716979980469
]
] | true
| null | null | null | null | null | 10.177266
| 4.904759
| null |
CO_1013072357868764717189193
|
10130723578687647171891939215152015204613391567160731064608190551488282725444842492052635673774372010626749126036916726664804471425749011237194010422119505
|
9150666772986141403073416134113166056978563300665436716239816340604147892931534149132994069135007557181579894653969168857239689964551097297415221606241809
|
[
[
8.023971557617188,
0,
0
],
[
0,
8.023971557617188,
0
],
[
0,
0,
5.616779804229736
]
] |
[
[
8.012539863586426,
8.02374267578125,
1.094359040260315
],
[
8.003301620483398,
0.012256000190973282,
3.8687829971313477
],
[
0.0612809993326664,
3.9937078952789307,
0.8753589987754822
],
[
0.016572000458836555,
3.9881699085235596,
3.6729650497436523
],
[
4.0446062088012695,
7.9390058517456055,
1.0946509838104248
],
[
4.007083892822266,
0.021351000294089317,
3.8328640460968018
],
[
3.9133799076080322,
4.004652976989746,
1.0053050518035889
],
[
4.061366081237793,
4.107406139373779,
3.8229029178619385
],
[
8.009889602661133,
1.9946390390396118,
2.1794939041137695
],
[
0.09412799775600433,
1.9109610319137573,
4.97560977935791
],
[
0.03547799959778786,
6.0513482093811035,
2.2727460861206055
],
[
7.96173095703125,
6.02078914642334,
5.086789131164551
],
[
3.9394609928131104,
2.0326080322265625,
2.2628560066223145
],
[
4.019073009490967,
1.8927249908447266,
5.034667015075684
],
[
3.996337890625,
6.109027862548828,
2.155390977859497
],
[
3.980910062789917,
5.956996917724609,
4.878431797027588
],
[
1.9720790386199951,
8.004480361938477,
2.171370029449463
],
[
2.0260989665985107,
0.07485699653625488,
4.820763111114502
],
[
2.0936899185180664,
3.943572998046875,
2.143954038619995
],
[
1.9829380512237549,
4.079463005065918,
4.893798828125
],
[
6.001695156097412,
0.0899140015244484,
2.2338860034942627
],
[
6.013634204864502,
7.917540073394775,
5.026577949523926
],
[
6.033658981323242,
4.091940879821777,
2.382812976837158
],
[
5.967743873596191,
3.918412923812866,
5.287568092346191
],
[
2.06033992767334,
2.106360912322998,
1.1766389608383179
],
[
1.9502840042114258,
1.973976969718933,
3.894821882247925
],
[
2.0084269046783447,
6.118550777435303,
1.1249690055847168
],
[
2.000027894973755,
5.904678821563721,
3.8616559505462646
],
[
6.099432945251465,
1.8903800249099731,
0.8513550162315369
],
[
6.008327960968018,
2.1179909706115723,
3.6461679935455322
],
[
5.967578887939453,
6.002198219299316,
0.9426959753036499
],
[
6.040453910827637,
6.089845180511475,
3.7154541015625
]
] |
[
true,
true,
true
] |
Mo32
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T3000_3_mp-8637_elastic_B222_dist03_5_18"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/2513/MD_6966233607090115772682513.json
| null |
{"materials-project-id": "mp-8637", "hash": "6966233607090115772682513866328493864257802604788524296728866462601494288840305587996997246366084672544881309975060598897334822454883723648657276032455554", "id": "MD_6966233607090115772682513"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1043899379456047947654912
|
10438993794560479476549128299666844225466389055570146019712843941664408430180958946351449386648533410960363605880985135642935362130119574219851924144655341
| 2025-04-16T20:14:53
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -126.480263
|
[
[
-0.7215758562088013,
-3.963667392730713,
-0.07144179940223694
],
[
0.19474537670612335,
-2.4464871883392334,
0.7360942363739014
],
[
-0.24690768122673035,
-1.5372081995010376,
-1.7680433988571167
],
[
0.824410617351532,
-3.2662036418914795,
1.5050498247146606
],
[
0.346118301153183,
-1.9434494972229004,
1.7812353372573853
],
[
-1.5261545181274414,
-3.219465494155884,
-0.7433147430419922
],
[
0.6328533887863159,
-3.626422166824341,
1.3841723203659058
],
[
-0.44510504603385925,
-2.040404796600342,
-0.7871617674827576
],
[
-0.617305338382721,
2.8052921295166016,
-0.5007781386375427
],
[
2.04980206489563,
2.757887125015259,
-0.04076714068651199
],
[
-0.13995136320590973,
2.972665548324585,
-0.40998098254203796
],
[
1.5709871053695679,
2.2481539249420166,
-0.2554294764995575
],
[
1.2336307764053345,
2.7381348609924316,
0.5377784371376038
],
[
-1.5837684869766235,
2.8623206615448,
-0.674740731716156
],
[
-0.03490142151713371,
2.486741304397583,
0.559291660785675
],
[
-1.5368928909301758,
3.1720595359802246,
-1.2520605325698853
]
] |
[
[
196.34542846679688,
-0.248321995139122,
4.7368597984313965
],
[
-0.248321995139122,
243.10366821289062,
-0.23121799528598785
],
[
4.7368597984313965,
-0.23121799528598785,
196.0816192626953
]
] | true
| null | null | null | null | null | 4.029446
| 3.118235
| null |
CO_1119230318533357539204616
|
1119230318533357539204616333778402577117597453695922884643245492373180631517751132224395749768594782035036979986488860265960037990012306194520752407539838
|
10487381533288987946695040205665957221029186895913538940565261500100385034846634814347531094163441552819571932558196896670800382622597230388832121459963939
|
[
[
6.335236072540283,
0,
0
],
[
0,
4.434665203094482,
0
],
[
0,
0,
6.335236072540283
]
] |
[
[
6.302649021148682,
1.012218952178955,
6.1277852058410645
],
[
0.06040000170469284,
0.9889870285987854,
3.3421010971069336
],
[
6.277688980102539,
3.166477918624878,
6.192259788513184
],
[
0.030527999624609947,
3.223917007446289,
3.336988925933838
],
[
3.212596893310547,
0.9761679768562317,
0.14268900454044342
],
[
3.170768976211548,
1.0061229467391968,
2.9839110374450684
],
[
3.2010440826416016,
3.2343571186065674,
0.17956200242042542
],
[
3.113131046295166,
3.202756881713867,
2.99160099029541
],
[
1.4086090326309204,
1.5251649618148804,
1.541530966758728
],
[
1.7430330514907837,
1.5653079748153687,
4.792731761932373
],
[
1.379228949546814,
3.7473130226135254,
1.5404709577560425
],
[
1.7288169860839844,
3.7892251014709473,
4.827062129974365
],
[
4.9228668212890625,
1.553136944770813,
1.608620047569275
],
[
4.594935894012451,
1.5148910284042358,
4.703454971313477
],
[
4.949952125549316,
3.7835988998413086,
1.6298140287399292
],
[
4.585638046264648,
3.7217729091644287,
4.74130392074585
]
] |
[
true,
true,
true
] |
Mo16
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T3000_0_mp-129_elastic_B222_dist03_3_19"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6994/MD_1218455025909496628366994.json
| null |
{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_5512775307447256596262563
|
5512775307447256596262563971299504539090949912175966405199626879073438938561872303132859876180960890104870645725409184132880074234647974751179761501204923
| 2025-04-16T15:42:57
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -76.268303
|
[
[
-0.579822301864624,
-0.5181034207344055,
-0.4664565920829773
],
[
0.5658600926399231,
0.15090587735176086,
0.3596532344818115
],
[
1.1774104833602905,
0.48854705691337585,
-1.1069644689559937
],
[
1.463954210281372,
-0.4569334089756012,
-0.044415850192308426
],
[
-0.640277624130249,
1.1168675422668457,
-0.027547499164938927
],
[
-1.7301156520843506,
-0.160199373960495,
1.187394142150879
],
[
-0.5964130759239197,
-0.02896158955991268,
-0.752065122127533
],
[
0.33948221802711487,
-0.5920547842979431,
0.8504090905189514
]
] |
[
[
-21.779176712036133,
-1.1855419874191284,
-3.235416889190674
],
[
-1.1855419874191284,
-28.138708114624023,
-0.8558769822120667
],
[
-3.235416889190674,
-0.8558769822120667,
-14.994515419006348
]
] | true
| null | null | null | null | null | 2.104488
| 1.282426
| null |
CO_1055535536786584181299306
|
10555355367865841812993065450124696227951253768069645400703741950535268052088356813847832186228410329219094227123820036845510533339665606978626173678080108
|
10555938945676737100809007153006350409388218509112676093575889618164073186071218362953669999313136183755407940937044393715264839477537816104143728056835213
|
[
[
2.790102005004883,
-6.282376766204834,
0
],
[
2.790102005004883,
6.282376766204834,
0
],
[
0,
0,
5.058008193969727
]
] |
[
[
2.9464190006256104,
-5.78571081161499,
0.6845489740371704
],
[
2.7718939781188965,
5.910264015197754,
3.523416042327881
],
[
3.7336320877075195,
-3.2137610912323,
1.7397940158843994
],
[
3.9404449462890625,
-3.5186500549316406,
4.403923988342285
],
[
1.5237749814987183,
-2.668562889099121,
0.5791559815406799
],
[
1.8365809917449951,
-3.09859299659729,
3.268631935119629
],
[
2.819441080093384,
0.005890000145882368,
1.6456259489059448
],
[
2.748629093170166,
-0.1956309974193573,
4.386936187744141
]
] |
[
true,
true,
true
] |
Mo8
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T3000_6_mp-1056004_elastic_B222_dist03_2_6"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1426/MD_1546279540348808226191426.json
| null |
{"materials-project-id": "mp-1056004", "hash": "1546279540348808226191426280339017982600682782567448803308393499565995436710989199120281085154028338732977293131397308549833343550702523976283983782478882", "id": "MD_1546279540348808226191426"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_5496738962795760282567388
|
5496738962795760282567388279269571046619078556077327992000461652618820811169215854391320390091742371932489937519875978209835118942941373479860277876267726
| 2025-04-16T18:31:03
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -49.392704
|
[
[
-0.03805204853415489,
0.08598154038190842,
0.8148497343063354
],
[
0.048338379710912704,
-0.06437166780233383,
-0.8183107376098633
],
[
-0.06648693233728409,
0.007573829963803291,
0.820451557636261
],
[
0.062306590378284454,
-0.021327579393982887,
-0.8140978813171387
],
[
-0.021488310769200325,
-0.08576948195695877,
0.8157477378845215
],
[
0.028393389657139778,
0.07876081764698029,
-0.8191548585891724
],
[
0.07684458047151566,
0.08149316161870956,
0.8184981942176819
],
[
-0.08985765278339386,
-0.08233875036239624,
-0.8161001205444336
]
] |
[
[
51.012115478515625,
-0.00017899999511428177,
-0.012225000187754631
],
[
-0.00017899999511428177,
51.01300811767578,
0.02205600030720234
],
[
-0.012225000187754631,
0.02205600030720234,
192.1102752685547
]
] | true
| null | null | null | null | null | 0.826127
| 0.822209
| null |
CO_8714772861261621376165185
|
8714772861261621376165185151516240428450097930714858523764516655123293926392255293965647862431645912686082902331271310960682228766199385023129898120930801
|
12096194825347337879919906109169212140163840104438273172684562791630631987218820979694483922600567359991225868664867565930881574931864441672618463938265881
|
[
[
5.186369895935059,
0,
0
],
[
0,
5.186369895935059,
0
],
[
0,
0,
3.6304590702056885
]
] |
[
[
5.185826778411865,
0.0019180000526830554,
0.3605310022830963
],
[
0.002202000003308058,
5.1844868659973145,
2.231667995452881
],
[
5.184200763702393,
2.594686985015869,
0.36179599165916443
],
[
0.000311999989207834,
2.593194007873535,
2.232935905456543
],
[
2.593306064605713,
5.184028148651123,
0.36037901043891907
],
[
2.5947868824005127,
0.0018350000027567148,
2.231523036956787
],
[
2.594597101211548,
2.5942509174346924,
0.3613879978656769
],
[
2.5902481079101562,
2.591078996658325,
2.2325189113616943
]
] |
[
true,
true,
true
] |
Mo8
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T750_7_sc_elastic_B222_dist03_5_0"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_5519791360198948883771994
|
5519791360198948883771994800424506685777859213406562169110899373472640359275670638206035947249271649626774394419473525261443522747431020349781869890798508
| 2025-04-16T20:45:40
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -314.225861
|
[
[
0.018933270126581192,
-0.000008959999831859022,
0.000001819999965846364
],
[
0.018957780674099922,
0.0000013600000556834857,
0.000012700000297627412
],
[
-0.03211317956447601,
0.1692838817834854,
-0.15937915444374084
],
[
-0.03210902959108353,
0.16931059956550598,
-0.1593897044658661
],
[
-0.03211529180407524,
-0.1692907065153122,
0.1593688726425171
],
[
-0.03211306035518646,
-0.16933059692382812,
0.15938618779182434
],
[
0.13709449768066406,
0.000010509999810892623,
-0.000011250000170548446
],
[
0.13706324994564056,
0.000009200000022246968,
0.000007610000011482043
],
[
0.01894202083349228,
0.000011039999662898481,
-0.000019720000636880286
],
[
0.018935179337859154,
-0.00001635000080568716,
0.000006690000191156287
],
[
-0.03211662173271179,
0.16929130256175995,
0.15939433872699738
],
[
-0.03211570903658867,
0.1693095862865448,
0.15937969088554382
],
[
-0.03211953118443489,
-0.1693291962146759,
-0.1593736708164215
],
[
-0.03212374821305275,
-0.16929684579372406,
-0.15938100218772888
],
[
0.13709619641304016,
0.000011559999620658346,
-0.000012929999684274662
],
[
0.13710159063339233,
0.000007160000222938834,
0.000010120000297320075
],
[
0.3199783265590668,
-0.49143826961517334,
-0.0000036300000374467345
],
[
0.3199489116668701,
-0.4914220869541168,
0.00001111999972636113
],
[
0.19008761644363403,
0.4547298848628998,
-0.00000971000008576084
],
[
0.1900901049375534,
0.4546799659729004,
-0.000007960000402817968
],
[
-0.3746647834777832,
-0.3787357211112976,
0.0000066500001594249625
],
[
-0.37466004490852356,
-0.3787071108818054,
-0.000007960000402817968
],
[
-0.22725330293178558,
-0.3059370815753937,
-0.000009479999789618887
],
[
-0.22722862660884857,
-0.305931955575943,
0.000009989999853132758
],
[
0.3199633061885834,
0.4914275109767914,
-0.000005259999852569308
],
[
0.31997206807136536,
0.49143221974372864,
-0.0000030500000320898835
],
[
-0.37465670704841614,
0.3787144720554352,
0.00001832999987527728
],
[
-0.37465932965278625,
0.3787285387516022,
-0.000015999999959603883
],
[
0.19008424878120422,
-0.45468783378601074,
0.000013949999811302405
],
[
0.19008663296699524,
-0.45471426844596863,
0.000004349999926489545
],
[
-0.22723478078842163,
0.3059401512145996,
-0.000012960000276507344
],
[
-0.2272420972585678,
0.3059470057487488,
0.00001064000025507994
]
] |
[
[
-87.26617431640625,
0.000155999994603917,
-0.000014999999621068127
],
[
0.000155999994603917,
-106.46625518798828,
-0.000039999998989515007
],
[
-0.000014999999621068127,
-0.000039999998989515007,
-91.72834014892578
]
] | true
| null | null | null | null | null | 0.586428
| 0.327321
| null |
CO_1268930370485532773718879
|
12689303704855327737188793387608526665432235300194597030891935050119075739774832023007277338235288761889930012271387362922693512700679875786792065674811323
|
8780089189108405977142000820404534073602694981664477798706473211956491401191959484485383664423990784409077840535063532433628098846585471438332163729554559
|
[
[
2.765146017074585,
-6.2261857986450195,
0
],
[
2.765146017074585,
6.2261857986450195,
0
],
[
0,
0,
19.27695655822754
]
] |
[
[
0,
0,
0
],
[
0,
0,
9.63847827911377
],
[
1.3825730085372925,
2.3946869373321533,
0
],
[
1.3825730085372925,
2.3946869373321533,
9.63847827911377
],
[
1.3825730085372925,
-2.3946869373321533,
0
],
[
1.3825730085372925,
-2.3946869373321533,
9.63847827911377
],
[
2.765146017074585,
0,
0
],
[
2.765146017074585,
0,
9.63847827911377
],
[
0,
0,
4.819239139556885
],
[
0,
0,
14.457716941833496
],
[
1.3825730085372925,
2.3946869373321533,
4.819239139556885
],
[
1.3825730085372925,
2.3946869373321533,
14.457716941833496
],
[
1.3825730085372925,
-2.3946869373321533,
4.819239139556885
],
[
1.3825730085372925,
-2.3946869373321533,
14.457716941833496
],
[
2.765146017074585,
0,
4.819239139556885
],
[
2.765146017074585,
0,
14.457716941833496
],
[
1.3825700283050537,
-0.7982310056686401,
7.22885799407959
],
[
1.3825700283050537,
-0.7982310056686401,
16.86733627319336
],
[
2.765146017074585,
1.5964610576629639,
7.22885799407959
],
[
2.765146017074585,
1.5964610576629639,
16.86733627319336
],
[
2.7651429176330566,
-3.192918062210083,
7.22885799407959
],
[
2.7651429176330566,
-3.192918062210083,
16.86733627319336
],
[
4.147718906402588,
-0.798225998878479,
7.22885799407959
],
[
4.147718906402588,
-0.798225998878479,
16.86733627319336
],
[
1.3825730085372925,
0.7982349991798401,
2.409619092941284
],
[
1.3825730085372925,
0.7982349991798401,
12.048096656799316
],
[
2.765146017074585,
3.1929221153259277,
2.409619092941284
],
[
2.765146017074585,
3.1929221153259277,
12.048096656799316
],
[
2.7651429176330566,
-1.5964560508728027,
2.409619092941284
],
[
2.7651429176330566,
-1.5964560508728027,
12.048096656799316
],
[
4.147721767425537,
0.7982310056686401,
2.409619092941284
],
[
4.147721767425537,
0.7982310056686401,
12.048096656799316
]
] |
[
true,
true,
true
] |
Mo32
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter1_4_mp-1066523_elastic_B222_dist03_2_2"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3732/MD_3822345200460885929033732.json
| null |
{"materials-project-id": "mp-1066523", "hash": "3822345200460885929033732018831922989850783407511352836251855659212757348074927520673720814350514086619187073101426284816541128616508798286383136872140662", "id": "MD_3822345200460885929033732"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_5517328977797434555344533
|
5517328977797434555344533666953118053743948955025428583394985440940865170140981707832631920544983696301147749299565485035198652086189576891211922773190316
| 2025-04-16T15:09:27
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -166.610733
|
[
[
1.3369454145431519,
0.44442757964134216,
1.2531071901321411
],
[
-0.8919777870178223,
-0.45571261644363403,
1.136950969696045
],
[
0.3287319839000702,
0.48489272594451904,
2.729066848754883
],
[
-1.8657526969909668,
-0.6728904247283936,
-0.0026391500141471624
],
[
1.4522700309753418,
-0.5376207828521729,
1.4987870454788208
],
[
0.041324250400066376,
-0.6390091180801392,
-0.8045317530632019
],
[
1.1021848917007446,
0.7126239538192749,
3.4514153003692627
],
[
-0.2737673223018646,
0.18713286519050598,
-1.7198206186294556
],
[
1.4124951362609863,
0.0007007200038060546,
0.9512425661087036
],
[
0.9301614761352539,
0.5150324106216431,
-2.888662338256836
],
[
1.2580283880233765,
0.9105175733566284,
0.6493749618530273
],
[
-2.6583240032196045,
0.27130115032196045,
-0.7683519721031189
],
[
-0.7240786552429199,
-1.6835119724273682,
1.8020941019058228
],
[
-0.4475792944431305,
-0.3271820843219757,
-3.144904613494873
],
[
0.9916955828666687,
0.741402804851532,
-0.6153937578201294
],
[
-1.9923757314682007,
0.04808387905359268,
-3.5276005268096924
]
] |
[
[
3.067729949951172,
-1.0203919410705566,
-18.380300521850586
],
[
-1.0203919410705566,
21.18294334411621,
1.6955080032348633
],
[
-18.380300521850586,
1.6955080032348633,
22.369304656982422
]
] | true
| null | null | null | null | null | 4.051646
| 2.327843
| null |
CO_1065925332565371705217891
|
10659253325653717052178918246840908591230251417498674138232442391693039347093555110338681759476508444155944767584529697567768341071295884546355622590047034
|
4317678446856604965227696947737113699007253372274290303773102530831970891697090594394300409721689210931899267680246317117104788145877461960071957880408268
|
[
[
6.335236072540283,
0,
0
],
[
0,
6.335236072540283,
0
],
[
-1.9005709886550903,
0,
6.335236072540283
]
] |
[
[
3.734200954437256,
6.241176128387451,
6.295852184295654
],
[
0.21917100250720978,
0.054986000061035156,
2.9784209728240967
],
[
3.907520055770874,
3.1670069694519043,
6.063961982727051
],
[
0.4695799946784973,
3.2434539794921875,
3.2585248947143555
],
[
2.5055770874023438,
0.011824999935925007,
0.014891999773681164
],
[
3.430016040802002,
0.18005700409412384,
3.175645112991333
],
[
0.6921499967575073,
3.1310949325561523,
6.065147876739502
],
[
3.4770500659942627,
3.0270869731903076,
3.386749029159546
],
[
1.1694940328598022,
1.666722059249878,
1.4953759908676147
],
[
1.9940370321273804,
1.413915991783142,
4.972416877746582
],
[
1.1447770595550537,
4.585092067718506,
1.4797569513320923
],
[
2.4476940631866455,
4.8114399909973145,
4.763604164123535
],
[
4.5904388427734375,
1.8693640232086182,
1.408728003501892
],
[
-1.0072230100631714,
1.492287039756775,
4.961526870727539
],
[
4.26230001449585,
4.638195991516113,
1.7136629819869995
],
[
-0.7270799875259399,
4.81294584274292,
4.982858180999756
]
] |
[
true,
true,
true
] |
Mo16
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T3000_0_mp-129_elastic_B222_dist03_11_18"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6994/MD_1218455025909496628366994.json
| null |
{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_5516723338503398873757180
|
5516723338503398873757180833297306428638025376117428405125535088902394720036034744751030256006181237374877232309733527909033840492256960309888366301358463
| 2025-04-16T18:41:33
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -77.796738
|
[
[
0.32642391324043274,
0.7593386769294739,
-0.4420013129711151
],
[
0.2613372206687927,
0.17683185636997223,
-0.47032031416893005
],
[
-0.3939690887928009,
-0.04816776141524315,
0.5185840725898743
],
[
0.20774559676647186,
0.005527019966393709,
-0.5699841380119324
],
[
0.2948158085346222,
-0.154472216963768,
0.1353318840265274
],
[
-0.3246980607509613,
-0.3862857520580292,
0.36369138956069946
],
[
-0.49648013710975647,
-0.4396480321884155,
0.4181961417198181
],
[
0.12482065707445145,
0.08691444993019104,
0.04665233939886093
]
] |
[
[
-25.684024810791016,
0.024966999888420105,
-0.5165410041809082
],
[
0.024966999888420105,
-24.466127395629883,
1.3151459693908691
],
[
-0.5165410041809082,
1.3151459693908691,
-21.47087860107422
]
] | true
| null | null | null | null | null | 0.93729
| 0.585976
| null |
CO_1145443122562319296415078
|
11454431225623192964150789203564284942435086659047487325593387451316664638386295472173952316076542963590363271500526653124460245614281129351873810948154782
|
2052405940579595073668407108187043101474842542419173663692014942405240018907775762091018262397404225069376964053324033726341273314916698910200410187736988
|
[
[
6.834057807922363,
0,
0
],
[
2.2517480850219727,
5.070186138153076,
0
],
[
0,
0,
4.9647979736328125
]
] |
[
[
4.417365074157715,
0.809686005115509,
1.521878957748413
],
[
2.6691789627075195,
2.173388957977295,
3.368865966796875
],
[
2.3515570163726807,
4.978438854217529,
2.0405619144439697
],
[
7.0158281326293945,
2.8408799171447754,
1.7292929887771606
],
[
7.304141998291016,
4.42690896987915,
4.13039493560791
],
[
6.128904819488525,
2.252516984939575,
3.8304100036621094
],
[
4.882812976837158,
4.567190170288086,
2.7034571170806885
],
[
3.8251841068267822,
3.3019139766693115,
0.5343279838562012
]
] |
[
true,
true,
true
] |
Mo8
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter2_6_mp-1056004_elastic_B222_dist03_2_2000_2"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5398/MD_1046169666361240662445398.json
| null |
{"materials-project-id": "mp-1056004", "temperature": 2000, "hash": "10461696663612406624453983347386637607736507568896207313294354666817255449357104525684871717083965240123217027519409833598539587234038925429349282484765438", "id": "MD_1046169666361240662445398"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_5521849491374476791948826
|
5521849491374476791948826006286184897746076357238862752672555046571758003737803179541635597828713315842924876776145023346485024649845304626991406580073546
| 2025-04-16T16:06:20
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -79.372726
|
[
[
0.048002831637859344,
0.4205796420574188,
0.30634966492652893
],
[
0.9816330075263977,
0.6886146068572998,
-0.21994473040103912
],
[
0.4718628525733948,
-0.007693590130656958,
0.12450473010540009
],
[
-1.0823606252670288,
-0.4562990665435791,
-0.026031959801912308
],
[
-0.2785671651363373,
0.08386577665805817,
-0.06994520872831345
],
[
1.0262833833694458,
-1.0801010131835938,
-0.08459089696407318
],
[
-0.8371397852897644,
-0.6060991287231445,
0.08887931704521179
],
[
-0.3298141360282898,
0.9570139050483704,
-0.1190321072936058
]
] |
[
[
-4.645153999328613,
-0.7196130156517029,
0.05911000072956085
],
[
-0.7196130156517029,
-1.647948980331421,
1.77252995967865
],
[
0.05911000072956085,
1.77252995967865,
-2.277756929397583
]
] | true
| null | null | null | null | null | 1.492324
| 0.906585
| null |
CO_1467825091770682924863055
|
1467825091770682924863055062065778236828909635422930519868460340738156604051266758353772678868522792477512094778748557682226943171612198507807702590282913
|
8932537655486188246542182947848913796867596807168144678328289492952185384684523745372380119207538649543644306226685312044933999299798318764216669775305066
|
[
[
5.186369895935059,
0,
0
],
[
0,
5.186369895935059,
1.5559109449386597
],
[
0,
0,
5.186369895935059
]
] |
[
[
0.003283000085502863,
0.027529999613761902,
5.1304402351379395
],
[
0.12148000299930573,
5.078237056732178,
4.14592981338501
],
[
5.076465129852295,
2.7246339321136475,
5.246150970458984
],
[
5.14980411529541,
2.6554319858551025,
2.633074998855591
],
[
2.6234750747680664,
5.079323768615723,
1.524243950843811
],
[
2.6942930221557617,
0.025098999962210655,
2.5430550575256348
],
[
2.6161930561065674,
2.623945951461792,
5.18905782699585
],
[
2.460486888885498,
2.531277894973755,
2.6317200660705566
]
] |
[
true,
true,
true
] |
Mo8
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T750_7_sc_elastic_B222_dist03_8_17"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_5499903198491151400403643
|
5499903198491151400403643216143399441463350712239144859021941874652874153837216735081273844699096925472476772649753618396027571145285454904819000324503453
| 2025-04-16T18:14:52
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -167.184677
|
[
[
2.6371543407440186,
1.6052632331848145,
0.3623339533805847
],
[
2.066020965576172,
1.5896379947662354,
-0.25994887948036194
],
[
3.315498113632202,
1.7324784994125366,
-0.4925990104675293
],
[
2.3785178661346436,
1.4576928615570068,
0.24128033220767975
],
[
-0.5205602645874023,
-0.015645360574126244,
0.2192685455083847
],
[
-0.46639537811279297,
-0.8820253610610962,
0.013084620237350464
],
[
-0.634831964969635,
-0.8983588814735413,
0.006855019833892584
],
[
0.1407015174627304,
-0.1913110762834549,
-0.11695930361747742
],
[
0.6679479479789734,
0.6424100399017334,
0.11921755224466324
],
[
0.7376843094825745,
1.71944260597229,
-0.11233305186033249
],
[
0.6332476735115051,
0.5548716187477112,
-0.1670037806034088
],
[
-0.019533229991793633,
-0.2488355040550232,
0.12377353012561798
],
[
-2.635018825531006,
-1.5590261220932007,
0.309150367975235
],
[
-2.8311893939971924,
-1.399352788925171,
-0.17966048419475555
],
[
-3.0777831077575684,
-1.9533872604370117,
0.6078941226005554
],
[
-2.391545534133911,
-2.153987169265747,
-0.6743002533912659
]
] |
[
[
20.67485809326172,
15.009145736694336,
-0.13225699961185455
],
[
15.009145736694336,
-0.3776549994945526,
0.11515100300312042
],
[
-0.13225699961185455,
0.11515100300312042,
18.84222412109375
]
] | true
| null | null | null | null | null | 3.77315
| 2.024965
| null |
CO_8249291638497910324818094
|
8249291638497910324818094496164621337273133930916124276822842337656422019228933273321815800989086201658499481186211325062211118071530682257693150141257282
|
171973760274113720887025831255896704459979189012392027355047767861609519668068967682593274432919679660624149002860587946895497497434706265991546522218223
|
[
[
6.335236072540283,
1.9005709886550903,
0
],
[
0,
6.335236072540283,
0
],
[
0,
0,
6.335236072540283
]
] |
[
[
0.03609900176525116,
0.04974399879574776,
6.310398101806641
],
[
0.07738900184631348,
6.327991008758545,
3.1650989055633545
],
[
6.325747966766357,
5.142617225646973,
0.022670000791549683
],
[
0.026086000725626945,
3.2164430618286133,
3.186427116394043
],
[
3.1749520301818848,
6.31001091003418,
6.321290016174316
],
[
3.1962718963623047,
6.36936616897583,
3.1457269191741943
],
[
3.175123929977417,
3.1816160678863525,
0.0020630001090466976
],
[
3.1118509769439697,
3.1348938941955566,
3.1851730346679688
],
[
1.5505239963531494,
1.578099012374878,
1.5754120349884033
],
[
1.557690978050232,
1.4966100454330444,
4.754611015319824
],
[
1.578935980796814,
4.7356061935424805,
1.6025569438934326
],
[
1.6289050579071045,
4.779387950897217,
4.7450079917907715
],
[
4.737438201904297,
1.5335650444030762,
1.5549110174179077
],
[
4.739222049713135,
1.55143404006958,
4.746596813201904
],
[
4.747766971588135,
4.708477020263672,
1.5739959478378296
],
[
4.6826491355896,
4.8018341064453125,
4.789949893951416
]
] |
[
true,
true,
true
] |
Mo16
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter1_0_mp-129_elastic_B222_dist03_6_7"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/6994/MD_1218455025909496628366994.json
| null |
{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_5507558001810762805000638
|
5507558001810762805000638977675971270627250373773948142045502080804546478445625430373948098607182334090329430692508295090019427856282749721961742864838638
| 2025-04-16T16:09:58
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -241.457794
|
[
[
-0.26476725935935974,
0.47492754459381104,
-0.9514032006263733
],
[
0.007065080106258392,
0.1715126633644104,
0.05580566078424454
],
[
0.005079320166260004,
0.23168174922466278,
-0.9279497265815735
],
[
-0.1466480791568756,
0.20110440254211426,
-0.07264582812786102
],
[
0.014071590267121792,
-0.15261471271514893,
0.9462053775787354
],
[
0.2058311104774475,
-0.40424850583076477,
0.14543510973453522
],
[
0.07460501790046692,
-0.3472132682800293,
0.9502405524253845
],
[
-0.11870761960744858,
-0.06704063713550568,
0.062226999551057816
],
[
-0.35735848546028137,
0.05104149878025055,
0.2547096610069275
],
[
0.08067384362220764,
-0.133146733045578,
-1.010665774345398
],
[
-0.006393290124833584,
0.35979387164115906,
1.058232069015503
],
[
0.030043989419937134,
-0.09151358902454376,
0.08664069324731827
],
[
0.14978119730949402,
-0.2515389621257782,
-0.6873965263366699
],
[
-0.05427804961800575,
-0.19174711406230927,
-0.1793300062417984
],
[
0.1386520266532898,
0.006121790036559105,
-0.3445381224155426
],
[
-0.06956262141466141,
0.27005523443222046,
0.8568927049636841
],
[
-1.2547087669372559,
0.8651717305183411,
-0.8743391633033752
],
[
-1.1861587762832642,
0.878467857837677,
0.5673270225524902
],
[
-0.491192489862442,
1.6627920866012573,
-0.2464793175458908
],
[
-0.6768753528594971,
1.5077368021011353,
1.2349046468734741
],
[
0.5190916061401367,
0.25708481669425964,
0.2617778778076172
],
[
0.5977403521537781,
0.5185648798942566,
-1.208572268486023
],
[
1.3394569158554077,
1.258490800857544,
0.6188344955444336
],
[
1.4617440700531006,
1.285061001777649,
-0.5814023613929749
],
[
-1.3218858242034912,
-0.9071900248527527,
-0.030161669477820396
],
[
-1.6038391590118408,
-0.8200482130050659,
0.19086170196533203
],
[
0.4721852242946625,
-0.35688579082489014,
-0.21332645416259766
],
[
0.6016489863395691,
-0.592226505279541,
-0.7697939872741699
],
[
-0.5697901248931885,
-1.7233518362045288,
0.39003872871398926
],
[
-0.7615383267402649,
-1.4106279611587524,
0.8027577996253967
],
[
1.6363767385482788,
-1.3519766330718994,
-0.041110809892416
],
[
1.54928719997406,
-1.1981709003448486,
-0.3437964916229248
]
] |
[
[
671.015869140625,
-0.42179200053215027,
0.06867899745702744
],
[
-0.42179200053215027,
365.32232666015625,
0.14177300035953522
],
[
0.06867899745702744,
0.14177300035953522,
279.7331237792969
]
] | true
| null | null | null | null | null | 2.123031
| 1.132556
| null |
CO_1232608484030047310774310
|
12326084840300473107743102222892671986350969265490997452726978340882476676951528334396798240787168441474288682339300871835983595277998577904698527201873861
|
11971460431043470874158991741471032100324462085761108789432917320027364940653605668514828908757077532980066902025347626190327993553854905527956258702618832
|
[
[
1.972309947013855,
-4.880201816558838,
0
],
[
1.972309947013855,
4.880201816558838,
0
],
[
0,
0,
18.331401824951172
]
] |
[
[
0.5606269836425781,
0.0287299994379282,
18.26433753967285
],
[
0.5660070180892944,
-0.004040999803692102,
9.184171676635742
],
[
1.5948460102081299,
2.488616943359375,
18.197715759277344
],
[
1.568263053894043,
2.475287914276123,
9.099700927734375
],
[
1.569061040878296,
-2.4859530925750732,
0.13107000291347504
],
[
1.5786110162734985,
-2.4822490215301514,
9.226591110229492
],
[
2.48527193069458,
-0.029649000614881516,
0.06615900248289108
],
[
2.4823849201202393,
0.0028810000512748957,
9.146368980407715
],
[
0.5623239874839783,
-0.023423999547958374,
4.595548152923584
],
[
0.5726500153541565,
-0.06347399950027466,
13.614287376403809
],
[
1.5761090517044067,
2.4849369525909424,
4.711769104003906
],
[
1.5537749528884888,
2.4844279289245605,
13.828990936279297
],
[
1.5870180130004883,
-2.4825170040130615,
4.447126865386963
],
[
1.5986829996109009,
-2.4802160263061523,
13.657224655151367
],
[
2.4791579246520996,
0.023135999217629433,
4.57410192489624
],
[
2.482534885406494,
0.06469299644231796,
13.88410472869873
],
[
1.7514950037002563,
-1.3970379829406738,
6.804257869720459
],
[
1.7435929775238037,
-1.4000489711761475,
16.116207122802734
],
[
2.6475911140441895,
1.064937949180603,
6.846484184265137
],
[
2.650257110595703,
1.0721479654312134,
16.107833862304688
],
[
0.6472820043563843,
1.1473530530929565,
6.902809143066406
],
[
0.6380280256271362,
1.1514869928359985,
15.993084907531738
],
[
1.7076729536056519,
3.6102070808410645,
6.949263095855713
],
[
1.715283989906311,
3.6200549602508545,
15.970998764038086
],
[
1.7405329942703247,
1.395216941833496,
2.290132999420166
],
[
1.760612964630127,
1.4041630029678345,
11.44250774383545
],
[
0.6403380036354065,
-1.1469260454177856,
2.293606996536255
],
[
0.6705480217933655,
-1.17917001247406,
11.388799667358398
],
[
2.6567580699920654,
-1.065274953842163,
2.2927730083465576
],
[
2.653203010559082,
-1.0425169467926025,
11.51210880279541
],
[
1.7123589515686035,
-3.615410089492798,
2.2929069995880127
],
[
1.6906859874725342,
-3.6204190254211426,
11.469388961791992
]
] |
[
true,
true,
true
] |
Mo32
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T750_4_mp-1066523_elastic_B222_dist03_1_8"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3732/MD_3822345200460885929033732.json
| null |
{"materials-project-id": "mp-1066523", "hash": "3822345200460885929033732018831922989850783407511352836251855659212757348074927520673720814350514086619187073101426284816541128616508798286383136872140662", "id": "MD_3822345200460885929033732"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1047817713220534440491546
|
10478177132205344404915460530378559180228307575502503378454883924969973061683823453929772050083965165851925303884766507565516042331597360760858933035725657
| 2025-04-16T19:02:27
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -252.230331
|
[
[
-0.13884428143501282,
2.789196729660034,
-0.3060700297355652
],
[
0.668200671672821,
-0.6062678098678589,
0.8469552397727966
],
[
-3.631218910217285,
2.8344080448150635,
-0.1973545253276825
],
[
-0.5354447364807129,
2.2022547721862793,
0.7085275650024414
],
[
-0.04480905830860138,
-4.758300304412842,
-0.7406325936317444
],
[
1.7274844646453857,
1.0734087228775024,
1.738875389099121
],
[
4.4561967849731445,
-0.8774698972702026,
-2.0896754264831543
],
[
-1.6725422143936157,
-2.9053874015808105,
1.0457350015640259
],
[
-1.2199393510818481,
1.3737716674804688,
-0.21697162091732025
],
[
-3.550743341445923,
-2.6596720218658447,
-1.0064088106155396
],
[
-2.2968180179595947,
4.328895092010498,
1.0271973609924316
],
[
3.4372880458831787,
4.792690753936768,
-0.8744907379150391
],
[
1.6821924448013306,
-2.974480628967285,
-0.19494764506816864
],
[
-3.3163580894470215,
-4.045690536499023,
0.2528358995914459
],
[
2.4354758262634277,
-2.6051087379455566,
0.48683398962020874
],
[
3.6787939071655273,
1.7853649854660034,
2.7590675354003906
],
[
-1.317371129989624,
2.998386859893799,
0.16518577933311462
],
[
-1.2531286478042603,
0.3447711169719696,
1.1464587450027466
],
[
-3.4255106449127197,
3.52295184135437,
-1.2330317497253418
],
[
2.373558521270752,
0.6726908087730408,
-0.338128000497818
],
[
2.7533211708068848,
-1.628488302230835,
-1.4173015356063843
],
[
0.32133185863494873,
-2.3216865062713623,
1.5799963474273682
],
[
1.6836389303207397,
-4.1636834144592285,
-0.6899710893630981
],
[
-2.5761406421661377,
1.6912983655929565,
0.268021821975708
],
[
-5.67112922668457,
-2.5421395301818848,
0.48824983835220337
],
[
-1.0001637935638428,
-4.26726770401001,
-1.2763646841049194
],
[
3.709573745727539,
4.858644485473633,
0.2531118392944336
],
[
2.4465854167938232,
3.4678568840026855,
-0.563266396522522
],
[
-1.2649012804031372,
-4.7176513671875,
0.941088080406189
],
[
-4.348153591156006,
-2.6051981449127197,
-2.322183847427368
],
[
2.623563766479492,
1.8445206880569458,
0.12473058700561523
],
[
3.265756607055664,
3.0977346897125244,
-0.36601391434669495
]
] |
[
[
506.8903503417969,
-3.270622968673706,
0.4610069990158081
],
[
-3.270622968673706,
527.5624389648438,
0.8756719827651978
],
[
0.4610069990158081,
0.8756719827651978,
284.054931640625
]
] | true
| null | null | null | null | null | 6.233985
| 3.987514
| null |
CO_1156200128041171328349880
|
11562001280411713283498809177539467582497787270651692760043700148974495508350212811276900309331374320556404469360810055061817816257186143618018867221024230
|
4907874953068107748244517160942072435024524081496519780236181562097417740169655738442587739502299358496664807560957964898756149819034356118445786339941175
|
[
[
2.8175859451293945,
-3.4161410331726074,
0
],
[
2.8175859451293945,
3.4161410331726074,
0
],
[
0,
0,
18.331401824951172
]
] |
[
[
5.466231822967529,
-0.05920200049877167,
18.329418182373047
],
[
5.490080833435059,
0.027719000354409218,
9.164538383483887
],
[
1.466940999031067,
1.509753942489624,
18.230745315551758
],
[
1.4210180044174194,
1.5358630418777466,
9.034342765808105
],
[
1.4171979427337646,
-1.453302025794983,
0.08584699779748917
],
[
1.348618984222412,
-1.5874789953231812,
9.237079620361328
],
[
2.921977996826172,
0.042146001011133194,
0.056901998817920685
],
[
2.974186897277832,
0.043588001281023026,
9.159405708312988
],
[
5.515697956085205,
-0.04537799954414368,
4.602317810058594
],
[
2.873624086380005,
3.33119797706604,
13.831001281738281
],
[
1.4424339532852173,
1.4668060541152954,
4.635018825531006
],
[
4.071569919586182,
-1.836084008216858,
13.861080169677734
],
[
1.3739739656448364,
-1.535560965538025,
4.483492851257324
],
[
1.5767719745635986,
-1.6233899593353271,
13.661614418029785
],
[
2.922027111053467,
0.02179200015962124,
4.588479995727539
],
[
2.797497034072876,
0.06275200098752975,
13.631048202514648
],
[
1.1946300268173218,
-0.29373699426651,
6.859294891357422
],
[
1.3396110534667969,
-0.1307460069656372,
16.015853881835938
],
[
2.8550100326538086,
1.237900972366333,
6.918365955352783
],
[
2.8278350830078125,
1.4416840076446533,
16.018455505371094
],
[
2.7855210304260254,
-1.6237239837646484,
6.9363908767700195
],
[
2.8223049640655518,
-1.629686951637268,
16.041622161865234
],
[
4.396237850189209,
-0.048145998269319534,
6.8633928298950195
],
[
4.430871963500977,
-0.12406300008296967,
15.993552207946777
],
[
1.238556981086731,
0.29791900515556335,
2.2515199184417725
],
[
1.1553360223770142,
0.28391000628471375,
11.474056243896484
],
[
2.7970759868621826,
1.532444953918457,
2.2877819538116455
],
[
2.771984100341797,
1.5625649690628052,
11.467267036437988
],
[
2.773416042327881,
-1.231592059135437,
2.266202926635742
],
[
2.8950719833374023,
-1.2543389797210693,
11.444326400756836
],
[
4.410595893859863,
0.028164999559521675,
2.3146300315856934
],
[
4.3888258934021,
0.05017400160431862,
11.557387351989746
]
] |
[
true,
true,
true
] |
Mo32
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T3000_4_mp-1066523_elastic_B222_dist03_3_3"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3732/MD_3822345200460885929033732.json
| null |
{"materials-project-id": "mp-1066523", "hash": "3822345200460885929033732018831922989850783407511352836251855659212757348074927520673720814350514086619187073101426284816541128616508798286383136872140662", "id": "MD_3822345200460885929033732"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_5527432459023591060905965
|
5527432459023591060905965896189488266725405281907124684349610206102534129103720114366031164188763706730443903221598765893248488075302633359416344546790889
| 2025-04-16T20:51:28
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -66.803879
|
[
[
0.3545553386211395,
0.6457631587982178,
-0.32324162125587463
],
[
0.40999361872673035,
-0.1971299946308136,
0.19404922425746918
],
[
0.7145154476165771,
-0.04291914030909538,
0.19986672699451447
],
[
-0.26376011967658997,
0.48745423555374146,
0.21759532392024994
],
[
0.17903825640678406,
0.21493858098983765,
0.14454637467861176
],
[
0.15525290369987488,
-0.10577727109193802,
-0.2760230004787445
],
[
-1.5496900081634521,
-1.0023761987686157,
-0.15680670738220215
]
] |
[
[
-8.991239547729492,
0.5897589921951294,
0.21691100299358368
],
[
0.5897589921951294,
-8.99843978881836,
0.04281200096011162
],
[
0.21691100299358368,
0.04281200096011162,
-9.430731773376465
]
] | true
| null | null | null | null | null | 1.852265
| 0.734101
| null |
CO_2200595954117466755842343
|
2200595954117466755842343973663544896512910165415010246418207390764933104787148592822902313236659401582137335831182494929223504989114125606185105404423754
|
9173971781787496567419158768044554733480987228975315735508015509994185173781010805653980585917742786935903316234438402530859612286939886210671167553171662
|
[
[
5.186369895935059,
0,
0
],
[
0,
5.186369895935059,
0
],
[
0,
0,
5.186369895935059
]
] |
[
[
0.08357799798250198,
0.08341199904680252,
2.5800559520721436
],
[
0.09177300333976746,
2.590085983276367,
0.10022799670696259
],
[
5.110108852386475,
2.750051975250244,
2.6667439937591553
],
[
2.6246140003204346,
0.029113000258803368,
0.09147699922323227
],
[
2.6607589721679688,
5.1769118309021,
2.6696670055389404
],
[
2.6749000549316406,
2.6901919841766357,
0.04231699928641319
],
[
2.666491985321045,
2.65134596824646,
2.63703989982605
]
] |
[
true,
true,
true
] |
Mo7
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42
] | 7
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T750_7_sc_vacancies_Vac_0_17"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_5531799339993265183775398
|
553179933999326518377539889823411777207608390122890262145130040092934023416049940833405503319533970707183960255009560395665357291406340015640434537736259
| 2025-04-16T20:36:09
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -80.558777
|
[
[
-2.209841728210449,
-1.1345789432525635,
0.15030933916568756
],
[
-1.405555009841919,
1.4428284168243408,
0.4013853073120117
],
[
-2.158123016357422,
-1.0631707906723022,
-0.3248865604400635
],
[
-0.5744987726211548,
0.8664343953132629,
-0.8862704038619995
],
[
1.9837173223495483,
-0.03158305957913399,
1.2904281616210938
],
[
2.2587735652923584,
0.5071569681167603,
0.0903591513633728
],
[
2.6957509517669678,
0.4025029242038727,
-0.8734276294708252
],
[
-0.5901414752006531,
-0.9896203875541687,
0.15218469500541687
]
] |
[
[
5.816349029541016,
-6.47963809967041,
3.0344510078430176
],
[
-6.47963809967041,
-1.9991639852523804,
1.2074609994888306
],
[
3.0344510078430176,
1.2074609994888306,
3.962794065475464
]
] | true
| null | null | null | null | null | 2.86216
| 2.130515
| null |
CO_1021737273007626809623131
|
10217372730076268096231315463632064880990230944183128938038783334813138741342866905766781724611373577927764906868551697746038196492316590786223074249839389
|
2065073784213303225770877238071214971112038975724111382593490082493908597428114766298636460298629932981843312421402376187150321632622699116710959709858874
|
[
[
5.186369895935059,
1.5559109449386597,
0
],
[
0,
5.186369895935059,
0
],
[
0,
0,
5.186369895935059
]
] |
[
[
5.1800079345703125,
1.9531019926071167,
4.5817060470581055
],
[
0.819691002368927,
5.177195072174072,
1.958935022354126
],
[
0.39849698543548584,
2.9664790630340576,
0.7545700073242188
],
[
4.544229984283447,
3.7970550060272217,
3.4053900241851807
],
[
2.2195589542388916,
5.044669151306152,
4.295670986175537
],
[
3.008402109146118,
5.112742900848389,
1.698485016822815
],
[
2.4347870349884033,
2.3795828819274902,
0.7635390162467957
],
[
2.140305995941162,
2.612847089767456,
3.287184953689575
]
] |
[
true,
true,
true
] |
Mo8
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T3000_7_sc_elastic_B222_dist03_6_9"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1046592339934748550635453
|
10465923399347485506354539465696711701227306429716443443630110567159095982614367583021548880362640678118102077249897746521094320055520227722632122891105847
| 2025-04-16T16:05:31
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -81.262558
|
[
[
-1.2991808652877808,
1.8893530368804932,
-1.8130369186401367
],
[
-1.0397335290908813,
-0.27639761567115784,
1.2390434741973877
],
[
-0.13411900401115417,
-0.1600615680217743,
-0.3119906485080719
],
[
0.011583919636905193,
-1.2682126760482788,
-1.07704758644104
],
[
0.43821170926094055,
0.9981499910354614,
0.435198038816452
],
[
-0.48975038528442383,
1.5048668384552002,
0.5085627436637878
],
[
2.8806915283203125,
-0.9252379536628723,
0.057355571538209915
],
[
-0.3676519989967346,
-1.7625137567520142,
0.9618262648582458
]
] |
[
[
0.7552570104598999,
4.9652910232543945,
1.7733720541000366
],
[
4.9652910232543945,
-5.415806770324707,
-1.7983399629592896
],
[
1.7733720541000366,
-1.7983399629592896,
7.506834983825684
]
] | true
| null | null | null | null | null | 3.026176
| 1.813354
| null |
CO_1032147847604628627650902
|
10321478476046286276509022752450514310736018556485886592670869987108475155422664547938789620935040055511204626780356889334795905520405230454819470110773565
|
8928785232506262403784608435541832102768611261539279745142256910099833659184357090374947711948030146963771929348244780972288983868721263094149689331846839
|
[
[
2.790102005004883,
-4.8325982093811035,
1.4497790336608887
],
[
2.790102005004883,
4.8325982093811035,
-1.4497790336608887
],
[
0,
0,
5.058008193969727
]
] |
[
[
0.35678499937057495,
-0.36879000067710876,
0.6439070105552673
],
[
2.7940149307250977,
4.779776096343994,
1.5876389741897583
],
[
4.0019731521606445,
-2.2439470291137695,
2.9363210201263428
],
[
4.148372173309326,
-2.0331430435180664,
5.5573320388793945
],
[
1.6179640293121338,
-2.6229090690612793,
1.000669002532959
],
[
4.2811479568481445,
1.884328007698059,
2.098737955093384
],
[
2.3044629096984863,
0.1567070037126541,
2.0328209400177
],
[
2.8160970211029053,
0.44797900319099426,
4.374605178833008
]
] |
[
true,
true,
true
] |
Mo8
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42
] | 8
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T3000_6_mp-1056004_elastic_B222_dist03_9_19"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1426/MD_1546279540348808226191426.json
| null |
{"materials-project-id": "mp-1056004", "hash": "1546279540348808226191426280339017982600682782567448803308393499565995436710989199120281085154028338732977293131397308549833343550702523976283983782478882", "id": "MD_1546279540348808226191426"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "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_1103264094891000539349023
|
11032640948910005393490231057812940724800250257167658586119536391393617181777625382901165408066483562602582779960106912345962032112522664222016539880985055
| 2025-04-16T20:04:32
|
DS_bjkftn0ug9r3_0
| 1
|
VASP
|
DFT-PBE
| -197.744415
|
[
[
2.187326431274414,
1.516746997833252,
6.8940887451171875
],
[
-0.17173446714878082,
-0.9427259564399719,
-1.8513104915618896
],
[
-0.1212412491440773,
-2.9195289611816406,
7.526907920837402
],
[
0.5987834930419922,
0.90648353099823,
-1.316586971282959
],
[
0.7118642926216125,
-1.4533147811889648,
6.536336421966553
],
[
-0.2817961275577545,
0.34206852316856384,
0.4750322997570038
],
[
-2.7901790142059326,
2.2764861583709717,
0.10218984633684158
],
[
0.23588258028030396,
-0.2953824996948242,
-2.762819528579712
],
[
0.11706244200468063,
0.09330859035253525,
0.042843449860811234
],
[
-0.7709127068519592,
-0.7499227523803711,
5.971958160400391
],
[
-0.0004670000053010881,
-0.18049775063991547,
0.073662169277668
],
[
-0.2771156430244446,
1.2852513790130615,
6.884819984436035
],
[
0.10090833902359009,
-0.08253612369298935,
0.46452781558036804
],
[
0.21290899813175201,
0.13857319951057434,
10.206947326660156
],
[
-0.09548588842153549,
0.11558256298303604,
-0.03684572875499725
],
[
0.8632765412330627,
-0.8070726990699768,
1.5385230779647827
],
[
-0.17195814847946167,
0.10717427730560303,
-5.84054708480835
],
[
-1.1359504461288452,
-1.8961855173110962,
3.547248601913452
],
[
-0.312454491853714,
0.12298960983753204,
-5.613450050354004
],
[
0.8678165078163147,
2.154853582382202,
4.0462517738342285
],
[
0.11449293047189713,
-0.07084187865257263,
-5.412416458129883
],
[
-0.9652791023254395,
0.853503942489624,
5.986495018005371
],
[
0.2127380073070526,
-0.21950064599514008,
-5.265505313873291
],
[
0.8402469754219055,
-0.9358430504798889,
3.6865689754486084
],
[
-0.4447684586048126,
0.46294644474983215,
8.596735000610352
],
[
-0.8735519647598267,
0.330364465713501,
-12.44836711883545
],
[
-0.7582594752311707,
0.9593791365623474,
-5.8741559982299805
],
[
-1.2908973693847656,
0.8741405010223389,
-7.696329593658447
],
[
0.09598060697317123,
-1.199707269668579,
3.0886874198913574
],
[
1.3359787464141846,
0.4666686952114105,
-12.812776565551758
],
[
1.116506576538086,
0.4488844573497772,
5.27482795715332
],
[
0.8505631685256958,
-1.7022258043289185,
-14.013923645019531
]
] |
[
[
466.7526550292969,
1.21002995967865,
-1.1045819520950317
],
[
1.21002995967865,
469.59808349609375,
1.6670429706573486
],
[
-1.1045819520950317,
1.6670429706573486,
485.0426940917969
]
] | true
| null | null | null | null | null | 14.142528
| 5.343139
| null |
CO_6190148454117363091648620
|
6190148454117363091648620666201716777441308757608331357400595873904763569772097195230871062732489461131235397056311678766077798830480949825210272485712678
|
3098081838703845562994796487110644532560155107130855397495745116943710132252732476413647502524557481655777681545413653911548091036469046093670837490830567
|
[
[
2.8175859451293945,
-4.880201816558838,
0
],
[
2.8175859451293945,
4.880201816558838,
0
],
[
0,
0,
12.83198070526123
]
] |
[
[
0.02984200045466423,
-0.003129000077024102,
11.801752090454102
],
[
5.596325874328613,
-0.04374299943447113,
9.195937156677246
],
[
1.4162770509719849,
2.4348719120025635,
11.784700393676758
],
[
4.225101947784424,
-2.3823490142822266,
9.194682121276855
],
[
4.21703577041626,
2.4361279010772705,
11.545247077941895
],
[
1.4075109958648682,
-2.431792974472046,
9.124823570251465
],
[
2.7886290550231934,
0.02623400092124939,
11.766195297241211
],
[
2.8557469844818115,
-0.04271800071001053,
9.204568862915039
],
[
0.0047690002247691154,
0.0012750000460073352,
5.590190887451172
],
[
2.8404479026794434,
-4.706482887268066,
1.9619450569152832
],
[
4.2193169593811035,
-2.4448249340057373,
5.584603786468506
],
[
4.11306095123291,
-2.576448917388916,
1.9140599966049194
],
[
4.2233967781066895,
2.4375998973846436,
5.566903114318848
],
[
1.5402840375900269,
-2.552915096282959,
1.5738979578018188
],
[
2.8088510036468506,
0.0003809999907389283,
5.610363006591797
],
[
2.75839900970459,
0.08533400297164917,
2.2236709594726562
],
[
1.4081120491027832,
-0.8060830235481262,
7.611623764038086
],
[
1.39382004737854,
-0.8469499945640564,
3.651747941970825
],
[
2.816983938217163,
1.6254630088806152,
7.611691951751709
],
[
2.838581085205078,
1.6652660369873047,
3.651352882385254
],
[
2.829406976699829,
-3.2562179565429688,
7.5995988845825195
],
[
2.793644905090332,
-3.2409579753875732,
3.6299591064453125
],
[
4.227046966552734,
-0.8132349848747253,
7.576161861419678
],
[
4.240429878234863,
-0.8260970115661621,
3.6852259635925293
],
[
1.4863029718399048,
0.7469159960746765,
0.3762870132923126
],
[
1.4001150131225586,
0.8284689784049988,
10.736326217651367
],
[
2.792454957962036,
3.286853075027466,
0.9952719807624817
],
[
2.8169400691986084,
3.2514688968658447,
11.32459545135498
],
[
2.8857319355010986,
-1.42855703830719,
0.5898900032043457
],
[
2.819662094116211,
-1.625910997390747,
11.151963233947754
],
[
4.123612880706787,
0.6441410183906555,
0.47149598598480225
],
[
4.244894027709961,
0.7975550293922424,
11.004968643188477
]
] |
[
true,
true,
true
] |
Mo32
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Mo_iter_all_Mo_iter0_T3000_4_mp-1066523_elastic_B222_dist03_5_18"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3732/MD_3822345200460885929033732.json
| null |
{"materials-project-id": "mp-1066523", "hash": "3822345200460885929033732018831922989850783407511352836251855659212757348074927520673720814350514086619187073101426284816541128616508798286383136872140662", "id": "MD_3822345200460885929033732"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.