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_1000069943184303470574267 | 10000699431843034705742673358505327906959618164269955855413127424146409333868395467963728953943155705697340471923090123726501793722140767689634232388594746 | 2025-04-16T16:32:50 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -57.232704 | [
[
0.09089616686105728,
0.02467986010015011,
-0.17973171174526215
],
[
0.23934349417686462,
-0.25910982489585876,
-0.25171878933906555
],
[
-0.24276210367679596,
0.015230489894747734,
0.037005189806222916
],
[
-0.026574529707431793,
-0.18475547432899475,
0.... | [
[
-9.809679985046387,
0.012361000292003155,
0.44643500447273254
],
[
0.012361000292003155,
-12.73745346069336,
0.0058650001883506775
],
[
0.44643500447273254,
0.0058650001883506775,
-7.124851226806641
]
] | true | null | null | null | null | null | 0.469066 | 0.263155 | null | CO_6504107811805936089056807 | 6504107811805936089056807893028428852946005801525504744509651689738588314799563035898920864527530698662952513385361093630034227642517606384422202053122381 | 9279436310678279573968584221242035667460222809153626612911640821664707338601569557723733390428728811038408674162271219795606035926184406135153378443107595 | [
[
3.9574310779571533,
-5.272669792175293,
0
],
[
3.9574310779571533,
5.272669792175293,
0
],
[
0,
0,
20.2377872467041
]
] | [
[
7.509157180786133,
-0.08514299988746643,
5.206398010253906
],
[
7.560009956359863,
-0.3701449930667877,
15.584671974182129
],
[
5.173239231109619,
-1.981410026550293,
4.911520957946777
],
[
4.967805862426758,
-1.68681800365448,
14.910942077636719
],
... | [
true,
true,
true
] | Li32 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_2_mp-976411_elastic_B222_dist03_0_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/9628/MD_1103666500172579881489628.json | null | {"materials-project-id": "mp-976411", "hash": "11036665001725798814896281951614181464188158437714487164638514159542063512120815216895594573298663851769742780620327707168560235297189446398199149573198525", "id": "MD_1103666500172579881489628"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1000181133089685179107028 | 10001811330896851791070282107026605394986756992123845372621001341804346735537362210043107253828322833079206268013215764191505049631950809613654833286134707 | 2025-04-16T22:04:30 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -119.005264 | [
[
-0.15017278492450714,
0.4789493680000305,
0.1358000487089157
],
[
-0.004836290143430233,
0.4287417232990265,
0.3946158289909363
],
[
-0.05975145101547241,
0.17140497267246246,
-0.017908869311213493
],
[
-0.6475679278373718,
-0.30602869391441345,
0.173032... | [
[
68.5512924194336,
1.3655109405517578,
-0.20982299745082855
],
[
1.3655109405517578,
54.75375747680664,
1.335036039352417
],
[
-0.20982299745082855,
1.335036039352417,
55.52117919921875
]
] | true | null | null | null | null | null | 1.071966 | 0.499838 | null | CO_4572059196255107311454540 | 457205919625510731145454090228771462766189365631850587606141804137054275413999749242403284756069065041114765549615350961142750869762214312757967681443564 | 12598810187509179976253665142480745877726728856056136924413402430366482172350433316827156139524189848924823731316957310935216992918763717200422648600317057 | [
[
2.163224935531616,
-5.352593898773193,
0
],
[
2.163224935531616,
5.352593898773193,
0
],
[
0,
0,
44.15718460083008
]
] | [
[
0.45864298939704895,
-0.056650999933481216,
16.1054630279541
],
[
0.4696809947490692,
0.7194679975509644,
37.881221771240234
],
[
3.507719039916992,
-1.9009979963302612,
15.93222713470459
],
[
1.5591330528259277,
2.877454996109009,
37.52875900268555
],... | [
true,
true,
true
] | Li72 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 72 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_0_mp-1018134_elastic_B222_dist03_1_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5097/MD_5925453176734685439985097.json | null | {"materials-project-id": "mp-1018134", "hash": "5925453176734685439985097530431440663845793072116129116393524687912352551396348712474805586959324235019038702593799449797776327088743896889422232101273777", "id": "MD_5925453176734685439985097"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1001543391612264247186673 | 10015433916122642471866732259063605913134247215161139800193220551146380865779339315978067360753228063321167130219492872086586453450601428581144820829496779 | 2025-04-16T17:24:20 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -131.498917 | [
[
-0.12860393524169922,
-0.17084264755249023,
-0.20334768295288086
],
[
0.0002385300031164661,
-0.164387509226799,
0.13159966468811035
],
[
0.07667431980371475,
-0.015212380327284336,
0.44137927889823914
],
[
0.14019720256328583,
0.03919053077697754,
0.455... | [
[
-1.5095850229263306,
0.15165400505065918,
-0.6099100112915039
],
[
0.15165400505065918,
-5.867424964904785,
3.3883728981018066
],
[
-0.6099100112915039,
3.3883728981018066,
17.5308895111084
]
] | true | null | null | null | null | null | 0.660416 | 0.291887 | null | CO_2094519053532623136740995 | 209451905353262313674099553855312169848421461035226321801303359599085179163117066108807354336748151207332320763349378977553017959379344623694968116553680 | 5606271775565857413806901369168009810296780372451198735883583919260928184333913862291416271401986038415599844331376798661678515343413161635791882909277720 | [
[
3.0903220176696777,
-5.352593898773193,
1.6057779788970947
],
[
3.0903220176696777,
5.352593898773193,
-1.6057779788970947
],
[
0,
0,
44.15718460083008
]
] | [
[
0.2682630121707916,
-0.129612997174263,
16.203563690185547
],
[
0.3789770007133484,
-0.2274550050497055,
38.05630874633789
],
[
1.858868956565857,
2.3931849002838135,
14.672162055969238
],
[
1.988684058189392,
2.3968520164489746,
36.74973678588867
],
... | [
true,
true,
true
] | Li72 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 72 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_0_mp-1018134_elastic_B222_dist03_9_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5097/MD_5925453176734685439985097.json | null | {"materials-project-id": "mp-1018134", "hash": "5925453176734685439985097530431440663845793072116129116393524687912352551396348712474805586959324235019038702593799449797776327088743896889422232101273777", "id": "MD_5925453176734685439985097"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1002171685350814095510773 | 10021716853508140955107737301502060869804230890702489446674282310728984565506081116646701254480606536418192235095481468529895430531781950293887075241569910 | 2025-04-16T21:37:22 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -126.877716 | [
[
-0.03929242864251137,
-0.30515971779823303,
-0.42893895506858826
],
[
0.24351052939891815,
-0.30463457107543945,
-0.11795931309461594
],
[
-0.09528283774852753,
-0.007978679612278938,
-0.08382360637187958
],
[
0.010751860216259956,
0.003716150065883994,
... | [
[
-19.87090492248535,
0.8785139918327332,
1.0249559879302979
],
[
0.8785139918327332,
-23.856689453125,
-2.0741140842437744
],
[
1.0249559879302979,
-2.0741140842437744,
-15.278786659240723
]
] | true | null | null | null | null | null | 0.659067 | 0.27299 | null | CO_4854980392796348546306128 | 4854980392796348546306128263756701818859337442610067505940083299116317878524050184093583128685199565877108854488660488419310058671682598149843037375309063 | 2913050698347623933120371407342635452280642872963187730582033753496778369742507165993956162320130747996303928575121016621666018671465200397528023656479541 | [
[
3.0903220176696777,
-6.958372116088867,
0
],
[
3.0903220176696777,
6.958372116088867,
0
],
[
0,
0,
44.15718460083008
]
] | [
[
0.5890889763832092,
1.0857490301132202,
16.1893367767334
],
[
5.641800880432129,
0.9742100238800049,
38.568443298339844
],
[
3.988861083984375,
-2.887826919555664,
16.051382064819336
],
[
2.132427930831909,
4.104092121124268,
37.957054138183594
],
[
... | [
true,
true,
true
] | Li72 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 72 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_0_mp-1018134_elastic_B222_dist03_2_5"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5097/MD_5925453176734685439985097.json | null | {"materials-project-id": "mp-1018134", "hash": "5925453176734685439985097530431440663845793072116129116393524687912352551396348712474805586959324235019038702593799449797776327088743896889422232101273777", "id": "MD_5925453176734685439985097"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1002434268882985350638626 | 1002434268882985350638626951985648226600935740485605092080217507445151337237045389735348286177728545082232917437413077058780406348918948861363114418297984 | 2025-04-17T18:26:41 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -57.769825 | [
[
-0.0653734803199768,
-0.04287131875753403,
0.04060735926032066
],
[
-0.15757785737514496,
0.18921725451946259,
-0.02785334922373295
],
[
0.006360160186886787,
-0.05035227909684181,
0.034001339226961136
],
[
0.07024364173412323,
0.10519255697727203,
-0.03... | [
[
0.24253199994564056,
-0.21220199763774872,
-0.5053830146789551
],
[
-0.21220199763774872,
-0.21377000212669373,
-0.25121599435806274
],
[
-0.5053830146789551,
-0.25121599435806274,
-1.0578370094299316
]
] | true | null | null | null | null | null | 0.436565 | 0.174846 | null | CO_6725545062688339529082934 | 6725545062688339529082934095378080804917292280629149822060990371227644472666228464826544926328766729292845904930503859663399682513043965266298006985548584 | 12921379199365291205434408158909160382594146957644414039990256110504879050220385450728198843442030573600907778591806792682842775203850459620501331154131223 | [
[
8.670677185058594,
0,
0
],
[
0,
8.670677185058594,
0
],
[
0,
0,
8.670677185058594
]
] | [
[
0.19995300471782684,
0.040049999952316284,
6.566939830780029
],
[
0.1228640004992485,
4.298213958740234,
2.5109140872955322
],
[
8.591222763061523,
4.292953014373779,
6.28937292098999
],
[
4.293089866638184,
8.668877601623535,
2.1538350582122803
],
[... | [
true,
true,
true
] | Li31 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 31 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_3_mp-51_vacancies_Vac_0_1"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0284/MD_6867862089716829310400284.json | null | {"materials-project-id": "mp-51", "hash": "6867862089716829310400284858454650157160446846059229755146565870796070663464524913614835623896041996883045188092169217981276568269358780443286833620843036", "id": "MD_6867862089716829310400284"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1002669940627584854776659 | 10026699406275848547766593478856901022662772359333571264900261387741196075746810227405862292764153087870087092155370271470845788079146450784921045528327999 | 2025-04-16T16:52:26 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -131.900406 | [
[
0.05035760998725891,
0.037232860922813416,
0.061058029532432556
],
[
0.07732359319925308,
0.011457890272140503,
0.014222550205886364
],
[
0.006388859823346138,
-0.05029508098959923,
0.05834576115012169
],
[
0.042750000953674316,
-0.056792691349983215,
0.... | [
[
-27.66768455505371,
0.10394199937582016,
0.010691000148653984
],
[
0.10394199937582016,
-32.31406784057617,
2.5540270805358887
],
[
0.010691000148653984,
2.5540270805358887,
-20.728174209594727
]
] | true | null | null | null | null | null | 0.204907 | 0.093446 | null | CO_4847410638292739204987060 | 484741063829273920498706037055823686105867911572143434452393591750053654597759370041865968321466249962312009340502491383232381908702064087016525605493633 | 8713438838001830205981797180430914483644889077449749389506254946908891003412442345402446846106368208230536019482183102152536083607122403835083055167635381 | [
[
4.01741886138916,
-5.352593898773193,
0
],
[
4.01741886138916,
5.352593898773193,
0
],
[
0,
0,
44.15718460083008
]
] | [
[
7.265443801879883,
-0.6834250092506409,
15.939454078674316
],
[
7.303567886352539,
-0.6788240075111389,
38.074100494384766
],
[
5.105999946594238,
-3.063076972961426,
15.937344551086426
],
[
5.070088863372803,
-3.0229039192199707,
38.05333709716797
],
... | [
true,
true,
true
] | Li72 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 72 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_0_mp-1018134_elastic_B222_dist03_0_13"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5097/MD_5925453176734685439985097.json | null | {"materials-project-id": "mp-1018134", "hash": "5925453176734685439985097530431440663845793072116129116393524687912352551396348712474805586959324235019038702593799449797776327088743896889422232101273777", "id": "MD_5925453176734685439985097"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1002846161309558622061372 | 10028461613095586220613725007529477665030200224471044261267002571830678587207055109079256965714227222804860196198229981100642803479070608787585087722073677 | 2025-04-16T15:40:09 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -59.720684 | [
[
0.054414499551057816,
-0.006580359768122435,
0.015110430307686329
],
[
0.05259044095873833,
0.017116229981184006,
-0.19811761379241943
],
[
-0.028103509917855263,
-0.04348713904619217,
0.10148575156927109
],
[
0.08053839951753616,
-0.051336620002985,
-0.... | [
[
0.7577379941940308,
0.022190000861883163,
-8.785244941711426
],
[
0.022190000861883163,
-2.020447015762329,
0.02855999954044819
],
[
-8.785244941711426,
0.02855999954044819,
2.1035420894622803
]
] | true | null | null | null | null | null | 0.317085 | 0.147969 | null | CO_4688632874678656298842550 | 4688632874678656298842550188720936114874398033434692469764113929609975389283172830355508315270016821345623640163483001512461612649067963736480351019654083 | 4964044547817801727060338065142077090043623346489700442530774985427937600925915598848931193560162502710217788862701712349856947027918691734618132255114810 | [
[
8.670676231384277,
0,
0
],
[
0,
8.670676231384277,
0
],
[
-2.601202964782715,
0,
8.670676231384277
]
] | [
[
-0.2614150047302246,
0.034042999148368835,
2.1150240898132324
],
[
0.6634029746055603,
8.60863971710205,
6.614871025085449
],
[
-0.24257099628448486,
4.35320520401001,
2.008574962615967
],
[
0.6804479956626892,
4.409904956817627,
6.646172046661377
],
... | [
true,
true,
true
] | Li32 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_3_mp-51_elastic_B222_dist03_11_19"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0284/MD_6867862089716829310400284.json | null | {"materials-project-id": "mp-51", "hash": "6867862089716829310400284858454650157160446846059229755146565870796070663464524913614835623896041996883045188092169217981276568269358780443286833620843036", "id": "MD_6867862089716829310400284"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1003233270823239359730571 | 10032332708232393597305716353330096435882051077883605037169210740857717360583678152976892624543404136595991718412190621151204324801061146005323182198552923 | 2025-04-16T17:18:55 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -60.350845 | [
[
0.14819416403770447,
-0.11483637243509293,
-0.12507356703281403
],
[
-0.11542361229658127,
0.16850413382053375,
0.04479581117630005
],
[
-0.028219399973750114,
-0.07924292981624603,
0.029029380530118942
],
[
0.04780491068959236,
-0.09480977058410645,
-0.... | [
[
-0.3356280028820038,
0.03170900046825409,
0.6933140158653259
],
[
0.03170900046825409,
0.7120429873466492,
0.13373300433158875
],
[
0.6933140158653259,
0.13373300433158875,
0.6029000282287598
]
] | true | null | null | null | null | null | 0.301209 | 0.168044 | null | CO_4047820842090507271093785 | 4047820842090507271093785060938493240221798949955689848290434408438562126160279068919805856412803872388383785301047520043972251777841673518489964267273263 | 6654781927517315009454652410596208192649155948919129446788552843990786522695211895739609984032843590163620004814562205713878529560537069003936723073609540 | [
[
3.044178009033203,
-5.272669792175293,
0
],
[
3.044178009033203,
5.272669792175293,
0
],
[
6.071335792541504,
0,
20.2377872467041
]
] | [
[
5.960161209106445,
0.2348940074443817,
5.132250785827637
],
[
6.311931133270264,
0.004368999972939491,
15.106398582458496
],
[
4.548555850982666,
-2.415785074234009,
5.032145023345947
],
[
7.758355140686035,
2.755347967147827,
15.184497833251953
],
[... | [
true,
true,
true
] | Li32 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_2_mp-976411_elastic_B222_dist03_10_17"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/9628/MD_1103666500172579881489628.json | null | {"materials-project-id": "mp-976411", "hash": "11036665001725798814896281951614181464188158437714487164638514159542063512120815216895594573298663851769742780620327707168560235297189446398199149573198525", "id": "MD_1103666500172579881489628"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4908732121429219040453750 | 4908732121429219040453750378978439771618818984161425543326907031460490982325903556179346752668136867320241396261067139375540542656973648267246329611624379 | 2025-04-16T18:54:02 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -14.943382 | [
[
-0.030384600162506104,
-0.002497059991583228,
0.06107975170016289
],
[
-0.023784469813108444,
0.006215009838342667,
-0.10089465975761414
],
[
0.01842558942735195,
-0.006845780182629824,
-0.02731524035334587
],
[
0.020429540425539017,
-0.016613269224762917,
... | [
[
-0.8529490232467651,
0.02334499917924404,
0.09016399830579758
],
[
0.02334499917924404,
-0.8047940135002136,
-0.13769499957561493
],
[
0.09016399830579758,
-0.13769499957561493,
-2.333098888397217
]
] | true | null | null | null | null | null | 0.103846 | 0.06237 | null | CO_7426390805700220173777182 | 7426390805700220173777182605931724999031778833104033647245354801249481677659977656051642890632849684174758620039482768352708043793351926847742218994373290 | 10311414450429997506231918054871596479782660892721869408409309271279003601067064897346312751144648237720345039641178867363710657071642608570060842536740361 | [
[
1.5451610088348389,
-2.6762969493865967,
0
],
[
1.5451610088348389,
2.6762969493865967,
0
],
[
0,
0,
22.07859230041504
]
] | [
[
1.393314003944397,
-0.7555829882621765,
14.359739303588867
],
[
1.9761630296707153,
-1.2167110443115234,
17.67637825012207
],
[
1.1258360147476196,
-0.5374510288238525,
1.0208189487457275
],
[
1.5882689952850342,
1.0602869987487793,
20.425750732421875
... | [
true,
true,
true
] | Li8 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3
] | 8 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_0_mp-1018134_vacancies_Vac_0_15"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5097/MD_5925453176734685439985097.json | null | {"materials-project-id": "mp-1018134", "hash": "5925453176734685439985097530431440663845793072116129116393524687912352551396348712474805586959324235019038702593799449797776327088743896889422232101273777", "id": "MD_5925453176734685439985097"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4912462543433168311531261 | 4912462543433168311531261959974878249191460633000579046966602272844505663684624173373346019816055000828679562864662801461639467686750142271496946080318465 | 2025-04-16T16:56:16 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -59.757919 | [
[
0.035089269280433655,
0.2455645352602005,
0.18180884420871735
],
[
-0.09012793749570847,
0.15885724127292633,
0.06845071911811829
],
[
0.0391884408891201,
-0.11488770693540573,
-0.004091519862413406
],
[
-0.00022291000641416758,
0.06492602080106735,
0.00... | [
[
-2.2937190532684326,
0.056175000965595245,
-0.046585001051425934
],
[
0.056175000965595245,
2.242582082748413,
8.921262741088867
],
[
-0.046585001051425934,
8.921262741088867,
0.5854009985923767
]
] | true | null | null | null | null | null | 0.307551 | 0.142187 | null | CO_2630859241083325247608246 | 2630859241083325247608246201669260535527165302756322840207433243276038443100837552193440192649269292493442857424675381053196512604624093611706971551101108 | 4689720977327078332881487697365375140825453864205579215728643318318592785457553578292145950989837280229486109245558280458470712281113607422493158822854292 | [
[
8.670676231384277,
0,
0
],
[
0,
8.670676231384277,
2.601202964782715
],
[
0,
0,
8.670676231384277
]
] | [
[
0.01719599962234497,
8.583378791809082,
5.2983551025390625
],
[
8.650534629821777,
8.587138175964355,
9.745112419128418
],
[
0.002859999891370535,
4.4452009201049805,
1.9141449928283691
],
[
0.000387999985832721,
4.3089599609375,
6.343207836151123
],
... | [
true,
true,
true
] | Li32 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_3_mp-51_elastic_B222_dist03_8_16"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0284/MD_6867862089716829310400284.json | null | {"materials-project-id": "mp-51", "hash": "6867862089716829310400284858454650157160446846059229755146565870796070663464524913614835623896041996883045188092169217981276568269358780443286833620843036", "id": "MD_6867862089716829310400284"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4912375595356232118186892 | 4912375595356232118186892823379041634657457860074594047821283580756202174017409571935740908560856141047480557886088074684692274576494202645404762521227113 | 2025-04-16T17:19:09 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -120.986374 | [
[
0.5651951432228088,
-0.1500091552734375,
0.38839682936668396
],
[
0.35247454047203064,
-0.2581736743450165,
0.1027502492070198
],
[
-0.08884692192077637,
0.04435155913233757,
0.08856222033500671
],
[
-0.004464710131287575,
0.24831391870975494,
-0.1478335... | [
[
80.12895965576172,
0.4454070031642914,
0.28810399770736694
],
[
0.4454070031642914,
65.83061218261719,
3.2080841064453125
],
[
0.28810399770736694,
3.2080841064453125,
29.21800994873047
]
] | true | null | null | null | null | null | 0.927374 | 0.396148 | null | CO_1033554970115182671175115 | 10335549701151826711751155115250221169609727400161859533002472914199200379130792593510448069226581932882289885717718105732066433856327247975860778401957698 | 1373776059662232058728846271053134046690202274427144602104641999191010317907587224501252836697922015881424536714999951515309568644107516479511895620028121 | [
[
3.0903220176696777,
-3.7468159198760986,
0
],
[
3.0903220176696777,
3.7468159198760986,
0
],
[
0,
0,
44.15718460083008
]
] | [
[
2.693972110748291,
3.1336379051208496,
16.015859603881836
],
[
2.7487130165100098,
3.158860921859741,
38.11387252807617
],
[
1.4619050025939941,
1.0722509622573853,
15.770345687866211
],
[
1.5138369798660278,
0.9454180002212524,
37.9732666015625
],
[... | [
true,
true,
true
] | Li72 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 72 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_0_mp-1018134_elastic_B222_dist03_3_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5097/MD_5925453176734685439985097.json | null | {"materials-project-id": "mp-1018134", "hash": "5925453176734685439985097530431440663845793072116129116393524687912352551396348712474805586959324235019038702593799449797776327088743896889422232101273777", "id": "MD_5925453176734685439985097"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4915508513974480877910364 | 4915508513974480877910364218378912806553394785662880554990058374314364430073809220491329715790360547987995895338233481756977825055964165965131242939534686 | 2025-04-16T18:43:44 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -126.689186 | [
[
0.08098258078098297,
0.029070910066366196,
-0.20858925580978394
],
[
0.1005588099360466,
-0.09075777977705002,
-0.09565465152263641
],
[
0.13569700717926025,
-0.01911574974656105,
-0.10673847794532776
],
[
0.07613032311201096,
0.095383420586586,
0.034032... | [
[
-19.71251106262207,
-0.22435399889945984,
0.6638910174369812
],
[
-0.22435399889945984,
-24.227033615112305,
-2.2223379611968994
],
[
0.6638910174369812,
-2.2223379611968994,
-15.34746265411377
]
] | true | null | null | null | null | null | 0.799728 | 0.2756 | null | CO_5832855402197758030060814 | 5832855402197758030060814830579222440385936273834755363408655715311651242161213780549144187913166816114359230687521882219711105632005669630283656308935531 | 6358777075495363834325281311226874593823051284016039532201346911079620630228748640613781640016852744996276011450403399677578037618293632167889704055403685 | [
[
3.0903220176696777,
-6.958372116088867,
0
],
[
3.0903220176696777,
6.958372116088867,
0
],
[
0,
0,
44.15718460083008
]
] | [
[
0.7772420048713684,
0.7505390048027039,
16.12148094177246
],
[
5.682758808135986,
0.6110129952430725,
38.65027618408203
],
[
3.704071044921875,
-2.9447500705718994,
16.01461410522461
],
[
2.164431095123291,
4.160284996032715,
37.95627975463867
],
[
... | [
true,
true,
true
] | Li72 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 72 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_0_mp-1018134_elastic_B222_dist03_2_10"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5097/MD_5925453176734685439985097.json | null | {"materials-project-id": "mp-1018134", "hash": "5925453176734685439985097530431440663845793072116129116393524687912352551396348712474805586959324235019038702593799449797776327088743896889422232101273777", "id": "MD_5925453176734685439985097"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4920704636377192540766315 | 4920704636377192540766315951316983161044172252002922375111633457066480739096619142573447360251010801121456032787563920404050064847054681272424469361640322 | 2025-04-16T21:21:56 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -54.678463 | [
[
-0.31815305352211,
0.5900214910507202,
0.06096450984477997
],
[
-0.2715953588485718,
0.4242556393146515,
0.061608489602804184
],
[
0.020441969856619835,
0.46362540125846863,
-0.1485046148300171
],
[
0.07778631895780563,
0.20571023225784302,
-0.0238943807... | [
[
29.227310180664062,
0.31720298528671265,
0.22755399346351624
],
[
0.31720298528671265,
21.018213272094727,
0.17157499492168427
],
[
0.22755399346351624,
0.17157499492168427,
29.60582160949707
]
] | true | null | null | null | null | null | 1.060719 | 0.543904 | null | CO_6084317741007700919617912 | 6084317741007700919617912800951083289897247776989027577719713541867286455424391748360119468022632474144821225389487149845595321327489099909620036983613851 | 9909167455907070728709241595090591606118689720554368108941914236619821234376129726942070000530979183447561942452696118101937112100994690986152954899415010 | [
[
8.670676231384277,
0,
0
],
[
0,
6.069472789764404,
0
],
[
0,
0,
8.670676231384277
]
] | [
[
0.054517000913619995,
0.7424790263175964,
2.2473230361938477
],
[
0.10627000033855438,
0.8142650127410889,
6.345807075500488
],
[
0.014139000326395035,
3.744452953338623,
2.052175998687744
],
[
0.04663800075650215,
4.03797721862793,
6.689864158630371
]... | [
true,
true,
true
] | Li32 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_3_mp-51_elastic_B222_dist03_3_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0284/MD_6867862089716829310400284.json | null | {"materials-project-id": "mp-51", "hash": "6867862089716829310400284858454650157160446846059229755146565870796070663464524913614835623896041996883045188092169217981276568269358780443286833620843036", "id": "MD_6867862089716829310400284"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4923907965687145722658931 | 4923907965687145722658931149057735906676434225325501351835040049704161831242502340102575315456777389142885171139734420312071880992155106833050147603132036 | 2025-04-16T16:56:51 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -131.536362 | [
[
-0.039995141327381134,
-0.03468829020857811,
-0.0008324100053869188
],
[
-0.16269053518772125,
-0.03320400044322014,
-0.04797358065843582
],
[
-0.1665850430727005,
0.17124545574188232,
-0.33525052666664124
],
[
-0.3032682538032532,
0.12496361881494522,
-... | [
[
5.546076774597168,
0.4140239953994751,
-0.9208499789237976
],
[
0.4140239953994751,
-6.196209907531738,
-7.2838969230651855
],
[
-0.9208499789237976,
-7.2838969230651855,
13.730114936828613
]
] | true | null | null | null | null | null | 0.68569 | 0.32846 | null | CO_5686353974872794256827890 | 5686353974872794256827890412679247870179898843738254726333602385139272011831587667716738107096266070332629260204903113608002285326229429552958654760242415 | 2740573209429293900143934202783065373400376628073850635730269523971462734150914827067574200168332777792862506798335171652591352587765018396527877008890729 | [
[
3.0903220176696777,
-5.352593898773193,
-1.6057779788970947
],
[
3.0903220176696777,
5.352593898773193,
1.6057779788970947
],
[
0,
0,
44.15718460083008
]
] | [
[
0.37490901350975037,
-0.09945499897003174,
15.679330825805664
],
[
0.5248469710350037,
-0.030424999073147774,
37.798946380615234
],
[
2.012605905532837,
2.4677140712738037,
16.896484375
],
[
2.2095000743865967,
2.581825017929077,
39.084110260009766
],
... | [
true,
true,
true
] | Li72 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 72 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_0_mp-1018134_elastic_B222_dist03_8_15"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5097/MD_5925453176734685439985097.json | null | {"materials-project-id": "mp-1018134", "hash": "5925453176734685439985097530431440663845793072116129116393524687912352551396348712474805586959324235019038702593799449797776327088743896889422232101273777", "id": "MD_5925453176734685439985097"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4928315640292177311991255 | 4928315640292177311991255476139933546312879605919891407844384376936455187834767301374448689559575360826853721408957542905279192758629660392619688526995811 | 2025-04-16T18:14:38 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -39.297356 | [
[
0.04397998005151749,
-0.0960422232747078,
-0.32012486457824707
],
[
0.05966351926326752,
0.0428287610411644,
0.09926307201385498
],
[
-0.026283809915184975,
0.0961807519197464,
-0.18974870443344116
],
[
0.018578289076685905,
0.09197443723678589,
0.188435... | [
[
11.882952690124512,
1.1844520568847656,
-2.851025104522705
],
[
1.1844520568847656,
15.629618644714355,
-1.0461100339889526
],
[
-2.851025104522705,
-1.0461100339889526,
28.894563674926758
]
] | true | null | null | null | null | null | 0.360512 | 0.184039 | null | CO_1334948247503767316497752 | 13349482475037673164977526150906089735781888641120054650365213809886777537265608243932180020658907993411205625681762006911824037444208651125785817106837049 | 559588840171009890531529419932423121045451405512793021927450672573341725681952998034442070301265995142658967382169775535971374757505082844765384870742262 | [
[
4.872551918029785,
-8.439508438110352,
0
],
[
4.872551918029785,
8.439508438110352,
0
],
[
0,
0,
4.14806604385376
]
] | [
[
2.163702964782715,
-1.0693089962005615,
1.2981560230255127
],
[
2.673527956008911,
-1.9330300092697144,
3.404339075088501
],
[
4.85646390914917,
2.7362060546875,
1.4554630517959595
],
[
4.972449779510498,
2.9205288887023926,
3.470139980316162
],
[
... | [
true,
true,
true
] | Li24 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 24 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_6_mp-1063005_elastic_B222_dist03_5_18"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4698/MD_1046194963294996304184698.json | null | {"materials-project-id": "mp-1063005", "hash": "10461949632949963041846983444303695928966422364510841554301579122441726423709820295154550881507723842891064714365673731414539672896847960283052792259144199", "id": "MD_1046194963294996304184698"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4933967680974613954610209 | 4933967680974613954610209071285308524150336700438779865811952483169828163200646937929096745894255674329944329423062702380818745632836135185377020949946816 | 2025-04-16T20:17:40 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -2.811821 | [
[
0.4225591719150543,
-1.4747908115386963,
0.6876671314239502
],
[
0.6954430341720581,
-0.014704549685120583,
-0.5411625504493713
],
[
-1.427689552307129,
-0.10833276808261871,
1.0251106023788452
],
[
-0.5748632550239563,
-0.36665815114974976,
0.1939982473... | [
[
105.36310577392578,
-0.2724519968032837,
4.1617841720581055
],
[
-0.2724519968032837,
117.42577362060547,
-1.5422719717025757
],
[
4.1617841720581055,
-1.5422719717025757,
116.16771697998047
]
] | true | null | null | null | null | null | 2.203658 | 1.001576 | null | CO_7750873697810126941784222 | 7750873697810126941784222912840772523042721667285615881771761902247030651988143587227030276173676899769252021184257963011765944933729016101332232336194390 | 7251901541048353895651844076726201554605644409684388575830779374496571218385238691005219759540799611251489684498817108816000374787578574228479511662668077 | [
[
6.110000133514404,
0,
0
],
[
0,
6.110000133514404,
0
],
[
0,
0,
6.110000133514404
]
] | [
[
5.415935039520264,
0.6341570019721985,
1.4034490585327148
],
[
2.9948039054870605,
0.6482279896736145,
5.376849174499512
],
[
1.315837025642395,
0.8313019871711731,
1.195268988609314
],
[
1.2453889846801758,
5.3039021492004395,
0.8874959945678711
],
... | [
true,
true,
true
] | Li33 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 33 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter1_3_mp-51_interstitials_FCC2_crowdion_120_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7019/MD_2760061222599293086347019.json | null | {"materials-project-id": "mp-51", "temperature": 120, "hash": "2760061222599293086347019855397539322871838143569844100060665651488140388850428074660359402257449555671790044831406058819076099564771058672586449838305701", "id": "MD_2760061222599293086347019"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4939825417253872039095010 | 4939825417253872039095010394089142226291111234573023522532347673999071234811221921765194722660018499721289752443735356693156477589212928648903450557954818 | 2025-04-16T21:37:17 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -135.499054 | [
[
-0.11734090000391006,
-0.034380920231342316,
0.0628277063369751
],
[
0.012613330036401749,
0.008332920260727406,
-0.03680463880300522
],
[
-0.09691078215837479,
-0.04912696033716202,
-0.06509575992822647
],
[
-0.12118695676326752,
-0.2216188758611679,
0.... | [
[
-3.4661450386047363,
0.0981609970331192,
-1.0148459672927856
],
[
0.0981609970331192,
-1.1499220132827759,
1.356850028038025
],
[
-1.0148459672927856,
1.356850028038025,
7.076877117156982
]
] | true | null | null | null | null | null | 0.380754 | 0.162295 | null | CO_1043770077517736158482824 | 10437700775177361584828247023154973203152670682527766359404267490262145183571120870821771495543325923461565283871697825853617690664773713911222561571973389 | 10811874983108619204685990189272434952270098239457077619286560038343110625308697925098757329560097133662613432617034387741435691827009131612743047974267594 | [
[
3.0903220176696777,
-5.352593898773193,
0
],
[
3.0903220176696777,
5.352593898773193,
0
],
[
-13.24715518951416,
0,
44.15718460083008
]
] | [
[
0.16056400537490845,
0.054124001413583755,
15.753874778747559
],
[
-6.0178937911987305,
-0.04454899951815605,
38.048038482666016
],
[
-1.542536973953247,
-2.644821882247925,
15.878560066223145
],
[
-7.441950798034668,
-2.512902021408081,
38.0147132873535... | [
true,
true,
true
] | Li72 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 72 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_0_mp-1018134_elastic_B222_dist03_11_15"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5097/MD_5925453176734685439985097.json | null | {"materials-project-id": "mp-1018134", "hash": "5925453176734685439985097530431440663845793072116129116393524687912352551396348712474805586959324235019038702593799449797776327088743896889422232101273777", "id": "MD_5925453176734685439985097"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1003446059629635487874626 | 10034460596296354878746262979881622662584785490178733887456613634225512334882616904813486291887787377865714582118061800790328576057559540587326324300482430 | 2025-04-16T18:01:36 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -58.441414 | [
[
0.321449339389801,
0.21439772844314575,
0.024317309260368347
],
[
-0.08298423141241074,
0.14426189661026,
-0.12033606320619583
],
[
0.1527722328901291,
-0.3974212110042572,
0.07391379773616791
],
[
-0.013473579660058022,
0.2549714148044586,
-0.0162396691... | [
[
-2.3576340675354004,
1.832671046257019,
-1.2040799856185913
],
[
1.832671046257019,
5.435914993286133,
6.5980682373046875
],
[
-1.2040799856185913,
6.5980682373046875,
1.9806280136108398
]
] | true | null | null | null | null | null | 0.727649 | 0.373607 | null | CO_4125926380036375892422255 | 4125926380036375892422255272033789715042117394736532383906213025233284374507316968283384075527176082341095686530740705661853241731931107474833537096396977 | 5457658050895542989457519408528013644547333778884334467581780821690963484647037900919219542696167608219461591592877333232922756970475652716866003576648699 | [
[
8.670676231384277,
0,
0
],
[
0,
8.670676231384277,
2.601202964782715
],
[
0,
0,
8.670676231384277
]
] | [
[
0.08755999803543091,
8.466829299926758,
5.134603977203369
],
[
8.303325653076172,
8.427057266235352,
9.912311553955078
],
[
8.524663925170898,
4.641432762145996,
1.6526520252227783
],
[
0.06844799965620041,
4.097955226898193,
6.441218852996826
],
[
... | [
true,
true,
true
] | Li32 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_3_mp-51_elastic_B222_dist03_8_9"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0284/MD_6867862089716829310400284.json | null | {"materials-project-id": "mp-51", "hash": "6867862089716829310400284858454650157160446846059229755146565870796070663464524913614835623896041996883045188092169217981276568269358780443286833620843036", "id": "MD_6867862089716829310400284"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1003637542625012815949243 | 1003637542625012815949243996461869878461677291398723424398345996323425754579232186811245136762481928652905829775171400995924302371662991855517814880472436 | 2025-04-16T18:31:06 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -133.476654 | [
[
-0.02801522985100746,
-0.09082361310720444,
0.15696439146995544
],
[
-0.21376340091228485,
0.17627282440662384,
-0.11469362676143646
],
[
0.032853640615940094,
-0.09656579047441483,
-0.1219118982553482
],
[
0.13803206384181976,
-0.32496917247772217,
-0.0... | [
[
-4.705519199371338,
-0.5057759881019592,
-2.239337921142578
],
[
-0.5057759881019592,
0.8177160024642944,
2.178025960922241
],
[
-2.239337921142578,
2.178025960922241,
11.67568302154541
]
] | true | null | null | null | null | null | 0.675681 | 0.278855 | null | CO_6109920019595864921984321 | 6109920019595864921984321506849703196978804057147703886419691129751847878411618249096163861901846631877442260464427888567615361256845245862277876478463608 | 6159511294564184119454807094859267441348298149736777009195548911351577618008623913413921592588777849872415220866094930192777491923096086416357371160070744 | [
[
3.0903220176696777,
-5.352593898773193,
0
],
[
3.0903220176696777,
5.352593898773193,
0
],
[
-13.24715518951416,
0,
44.15718460083008
]
] | [
[
0.2925179898738861,
0.009486000053584576,
15.471244812011719
],
[
-5.7044148445129395,
-0.2984960079193115,
38.08995056152344
],
[
-1.4988770484924316,
-2.7983579635620117,
15.812484741210938
],
[
-7.512739181518555,
-2.7659199237823486,
38.2637138366699... | [
true,
true,
true
] | Li72 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 72 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_0_mp-1018134_elastic_B222_dist03_11_17"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5097/MD_5925453176734685439985097.json | null | {"materials-project-id": "mp-1018134", "hash": "5925453176734685439985097530431440663845793072116129116393524687912352551396348712474805586959324235019038702593799449797776327088743896889422232101273777", "id": "MD_5925453176734685439985097"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1003985176434732003703968 | 1003985176434732003703968385203609235332997730353847179847176058543292835799449779051192591249336122903733142635377717392721945794836865139962116133525234 | 2025-04-17T18:06:06 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -133.460587 | [
[
-0.04799899831414223,
-0.0838976576924324,
0.17826274037361145
],
[
-0.2197674959897995,
0.18968841433525085,
-0.14045149087905884
],
[
0.0223893690854311,
-0.1036253422498703,
-0.1607968509197235
],
[
0.10423793643712997,
-0.33851104974746704,
-0.090678... | [
[
-4.915121078491211,
-0.533545970916748,
-2.0864579677581787
],
[
-0.533545970916748,
0.6879299879074097,
2.2243759632110596
],
[
-2.0864579677581787,
2.2243759632110596,
11.917259216308594
]
] | true | null | null | null | null | null | 0.736289 | 0.276058 | null | CO_7255280501941889549404666 | 7255280501941889549404666152452293737337068399306342041491883927384917834869791547995955732228326733410486764214337925347163236772600149818905104349334904 | 9484291819940221808414255508039836638039934052029279507145218427928851691760695703140563637499889017074412241015332486724934299011831130395693547666846459 | [
[
3.0903220176696777,
-5.352593898773193,
0
],
[
3.0903220176696777,
5.352593898773193,
0
],
[
-13.24715518951416,
0,
44.15718460083008
]
] | [
[
0.31100499629974365,
0.025743000209331512,
15.454813957214355
],
[
-5.704626083374023,
-0.2997710108757019,
38.10643005371094
],
[
-1.5021029710769653,
-2.773996114730835,
15.835203170776367
],
[
-7.482541084289551,
-2.74058198928833,
38.26419448852539
... | [
true,
true,
true
] | Li72 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 72 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_0_mp-1018134_elastic_B222_dist03_11_19"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5097/MD_5925453176734685439985097.json | null | {"materials-project-id": "mp-1018134", "hash": "5925453176734685439985097530431440663845793072116129116393524687912352551396348712474805586959324235019038702593799449797776327088743896889422232101273777", "id": "MD_5925453176734685439985097"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1004083592292417745827223 | 10040835922924177458272236870635024924819821787190679477778145819186626086013440820687153018635998861124131495203820054464687998318988451575772217558750851 | 2025-04-16T20:58:52 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -43.230614 | [
[
0.1321195363998413,
-0.08115170896053314,
0.17223140597343445
],
[
-0.10343369841575623,
-0.3571709096431732,
-0.2521710991859436
],
[
0.21709805727005005,
-0.1754147708415985,
0.36737772822380066
],
[
-0.4132077097892761,
-0.25098952651023865,
-0.168330... | [
[
3.2385990619659424,
-1.3788520097732544,
3.0068359375
],
[
-1.3788520097732544,
3.6526639461517334,
-0.6849290132522583
],
[
3.0068359375,
-0.6849290132522583,
0.6394280195236206
]
] | true | null | null | null | null | null | 0.780046 | 0.430073 | null | CO_8799711698604235386664628 | 8799711698604235386664628358977035080778215699244771300916982453762294330219046889560310096532733596931516590681886686716098847087754015150484582077321233 | 3948924719310854400518449926113212993845863651293787235305092193881217032592381494685702968941266637868772691618309548589139837228572922358250469722297654 | [
[
4.872551918029785,
-8.439508438110352,
0
],
[
4.872551918029785,
8.439508438110352,
0
],
[
-1.7777420282363892,
0,
5.925807952880859
]
] | [
[
3.2040460109710693,
-1.3688679933547974,
0.3344550132751465
],
[
1.9086170196533203,
-0.9658560156822205,
3.432835102081299
],
[
5.353652000427246,
2.638216972351074,
0.9590550065040588
],
[
4.270792007446289,
2.829638957977295,
4.2681169509887695
],
... | [
true,
true,
true
] | Li24 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 24 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_6_mp-1063005_elastic_B222_dist03_11_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4698/MD_1046194963294996304184698.json | null | {"materials-project-id": "mp-1063005", "hash": "10461949632949963041846983444303695928966422364510841554301579122441726423709820295154550881507723842891064714365673731414539672896847960283052792259144199", "id": "MD_1046194963294996304184698"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1004010754624947302687515 | 10040107546249473026875150278412187821808538324318923910718995295425260502880115547012724112537041406295297715504923920713932656281731454999246719170109982 | 2025-04-16T17:41:42 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -58.384167 | [
[
0.2384168654680252,
0.017141740769147873,
-0.0730171874165535
],
[
0.010101529769599438,
0.16094495356082916,
-0.08319301158189774
],
[
0.13830210268497467,
-0.3913151025772095,
0.09200718253850937
],
[
-0.038578618317842484,
0.07895108312368393,
-0.0043... | [
[
-2.9445159435272217,
1.6471329927444458,
-1.7212669849395752
],
[
1.6471329927444458,
5.824436187744141,
6.748639106750488
],
[
-1.7212669849395752,
6.748639106750488,
1.656317949295044
]
] | true | null | null | null | null | null | 0.910279 | 0.360975 | null | CO_1979160390934988472849076 | 1979160390934988472849076985775766131596058108790878502707919790561809132123956812166064157493275174923431463765169615073860704621064018209524121471995481 | 9953521910854138043399360045162419261126712250906307071657159089343638461939727818841328424347612294713572265998156819246251739052388112629854673711667649 | [
[
8.670676231384277,
0,
0
],
[
0,
8.670676231384277,
2.601202964782715
],
[
0,
0,
8.670676231384277
]
] | [
[
0.09078600257635117,
8.556307792663574,
5.09203577041626
],
[
8.198800086975098,
8.38961124420166,
9.892012596130371
],
[
8.503754615783691,
4.637916088104248,
1.770933985710144
],
[
0.0559069998562336,
4.218709945678711,
6.334725856781006
],
[
4... | [
true,
true,
true
] | Li32 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_3_mp-51_elastic_B222_dist03_8_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0284/MD_6867862089716829310400284.json | null | {"materials-project-id": "mp-51", "hash": "6867862089716829310400284858454650157160446846059229755146565870796070663464524913614835623896041996883045188092169217981276568269358780443286833620843036", "id": "MD_6867862089716829310400284"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1004898658965336399391768 | 10048986589653363993917681627292240641049780752882527300682990912213469610866381864349769455413877351520921588209004756303081458544954313512677351703256948 | 2025-04-16T18:26:42 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -57.606525 | [
[
-0.02759993076324463,
-0.11978571116924286,
0.014279469847679138
],
[
-0.41960206627845764,
0.13826435804367065,
-0.18293584883213043
],
[
0.15765845775604248,
0.06809356063604355,
-0.17135971784591675
],
[
-0.24249939620494843,
0.49124595522880554,
-0.0... | [
[
0.3146210014820099,
-2.7497010231018066,
0.1857289969921112
],
[
-2.7497010231018066,
3.66998291015625,
-0.035353001207113266
],
[
0.1857289969921112,
-0.035353001207113266,
4.231497764587402
]
] | true | null | null | null | null | null | 0.774087 | 0.379079 | null | CO_7539936721033536221727536 | 7539936721033536221727536942684781522082837029744061136220674595748913139835390153383812592820441808135865258179026828429235421610853956690748523800912525 | 9076115873614863234090344504135436880415777622083064519713912536091217944496033876951955386898625152928147019419947899001494238445143048368375583203017282 | [
[
8.670676231384277,
0,
0
],
[
0,
9.052452087402344,
0
],
[
0,
2.491499900817871,
8.305001258850098
]
] | [
[
8.069000244140625,
8.193869590759277,
3.5066120624542236
],
[
8.373011589050293,
1.0176730155944824,
0.8938419818878174
],
[
7.343576908111572,
7.413952827453613,
8.20083999633789
],
[
0.07385600358247757,
6.148613929748535,
5.639884948730469
],
[
... | [
true,
true,
true
] | Li32 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter1_3_mp-51_elastic_B222_dist03_8_480_1"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0620/MD_6993541344597867615300620.json | null | {"materials-project-id": "mp-51", "temperature": 480, "hash": "6993541344597867615300620443502625361199724557032213924896459368246282321383518345949458152072001303649865026763539455605262096123941504160684308620373675", "id": "MD_6993541344597867615300620"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1005766928536610920988403 | 10057669285366109209884031969163459164501837709070067541826163976878783392459402916471711170765778871908685093525671942500692787544808959688033582750635032 | 2025-04-16T15:23:12 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -134.11174 | [
[
-0.005722870118916035,
-0.08884423226118088,
-0.0221281498670578
],
[
-0.07319852709770203,
0.05600956827402115,
0.0723213329911232
],
[
0.04086456820368767,
-0.08299282193183899,
-0.0018873700173571706
],
[
0.09034763276576996,
-0.17129525542259216,
-0.... | [
[
-1.2564480304718018,
0.3326910138130188,
-0.19068700075149536
],
[
0.3326910138130188,
1.5814169645309448,
1.7147289514541626
],
[
-0.19068700075149536,
1.7147289514541626,
2.347136974334717
]
] | true | null | null | null | null | null | 0.299245 | 0.142615 | null | CO_3989833459194447353774953 | 3989833459194447353774953957005916235133241384010532400211634463524906375310323877305840426665867012327269701101470113352414638872025212263902370212695889 | 428548779429716221624505741928275592924253443437194906575094318116925920989029446586299407418565179254945160328208124286947593105813900862450171865435016 | [
[
3.0903220176696777,
-5.352593898773193,
0
],
[
3.0903220176696777,
5.352593898773193,
0
],
[
0,
0,
57.40433883666992
]
] | [
[
0.05586300045251846,
-0.03367900103330612,
15.817060470581055
],
[
0.2373580038547516,
-0.10188300162553787,
38.07148361206055
],
[
1.4952479600906372,
2.5833868980407715,
15.802854537963867
],
[
1.6582609415054321,
2.6593899726867676,
38.10042190551758
... | [
true,
true,
true
] | Li72 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 72 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_0_mp-1018134_elastic_B222_dist03_4_14"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5097/MD_5925453176734685439985097.json | null | {"materials-project-id": "mp-1018134", "hash": "5925453176734685439985097530431440663845793072116129116393524687912352551396348712474805586959324235019038702593799449797776327088743896889422232101273777", "id": "MD_5925453176734685439985097"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1005915913414991267358713 | 10059159134149912673587135895072868555657285054710070640958244044368660853393015242541561352070664143688812341429254761720806608746072796669009070224180438 | 2025-04-16T18:43:26 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -14.931868 | [
[
-0.02922080084681511,
-0.0037719300016760826,
0.062363721430301666
],
[
-0.026738720014691353,
0.007870949804782867,
-0.10766363888978958
],
[
0.018269039690494537,
-0.008423269726336002,
-0.014230480417609215
],
[
0.020930999889969826,
-0.016782840713858604... | [
[
-0.8392289876937866,
0.02210099995136261,
0.08845199644565582
],
[
0.02210099995136261,
-0.7867820262908936,
-0.13318300247192383
],
[
0.08845199644565582,
-0.13318300247192383,
-2.267014980316162
]
] | true | null | null | null | null | null | 0.111213 | 0.06384 | null | CO_8151372359341454401230594 | 8151372359341454401230594074734327481719038335665222757469809637885068021525632032592589067669477098593716139670606045665575398867911748471814308997866764 | 11689985635807902166709201685274019505544764608063809162906906483757285275328178140449714022554239587557365307920457381637900674817394063329365026979698379 | [
[
1.5451610088348389,
-2.6762969493865967,
0
],
[
1.5451610088348389,
2.6762969493865967,
0
],
[
0,
0,
22.07859230041504
]
] | [
[
1.403944969177246,
-0.7543990015983582,
14.330878257751465
],
[
1.9786059856414795,
-1.2149620056152344,
17.711746215820312
],
[
1.128129005432129,
-0.536404013633728,
1.0291019678115845
],
[
1.5838910341262817,
1.063472032546997,
20.453716278076172
],... | [
true,
true,
true
] | Li8 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3
] | 8 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_0_mp-1018134_vacancies_Vac_0_9"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5097/MD_5925453176734685439985097.json | null | {"materials-project-id": "mp-1018134", "hash": "5925453176734685439985097530431440663845793072116129116393524687912352551396348712474805586959324235019038702593799449797776327088743896889422232101273777", "id": "MD_5925453176734685439985097"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1006526729115492235353735 | 10065267291154922353537350416841120905906471178392571022136789819726868467451351051326412139683779210885487305601269396842259209544208190390525378661927090 | 2025-04-16T20:26:41 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -42.855667 | [
[
0.034491509199142456,
-0.14607922732830048,
-0.01673067919909954
],
[
0.137838676571846,
-0.12610183656215668,
-0.08759596198797226
],
[
-0.14273227751255035,
-0.06640017032623291,
-0.0063918898813426495
],
[
0.18922534584999084,
0.024048389866948128,
-0... | [
[
-12.88795280456543,
0.37678399682044983,
0.3038559854030609
],
[
0.37678399682044983,
-3.5231781005859375,
1.787564992904663
],
[
0.3038559854030609,
1.787564992904663,
-3.9910809993743896
]
] | true | null | null | null | null | null | 0.206335 | 0.117327 | null | CO_1394362312292470927747122 | 1394362312292470927747122577468844414160194582648381939741828871356740093853121198637279468763767817386228418746312124825089703433612876606072832412971314 | 1730612561218443121605770287685711238314919662171516383794843148699690916312178223809212004488561806090062737548930384454580485459602189509533878567773622 | [
[
6.334318161010742,
-8.439508438110352,
0
],
[
6.334318161010742,
8.439508438110352,
0
],
[
0,
0,
5.925807952880859
]
] | [
[
2.415724992752075,
-1.2629899978637695,
1.2677689790725708
],
[
1.6801179647445679,
-1.4821219444274902,
4.22541618347168
],
[
4.854074001312256,
2.816965103149414,
0.7336869835853577
],
[
4.979053974151611,
2.798460006713867,
3.6834449768066406
],
[... | [
true,
true,
true
] | Li24 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 24 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_6_mp-1063005_elastic_B222_dist03_0_9"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4698/MD_1046194963294996304184698.json | null | {"materials-project-id": "mp-1063005", "hash": "10461949632949963041846983444303695928966422364510841554301579122441726423709820295154550881507723842891064714365673731414539672896847960283052792259144199", "id": "MD_1046194963294996304184698"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4948591050371518765541871 | 4948591050371518765541871184282735585242524601822959179471567450051667856347044881721010445328413465595902267475785884723682742809521279316084689519034951 | 2025-04-16T18:01:58 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -56.690903 | [
[
0.007666789926588535,
0.23877829313278198,
-0.0326569490134716
],
[
0.03443130850791931,
0.1992780864238739,
0.02212454006075859
],
[
-0.06273551285266876,
-0.1943977028131485,
-0.05370355024933815
],
[
0.06688471883535385,
-0.09463793784379959,
-0.36136... | [
[
-6.711540222167969,
0.041669998317956924,
0.09311000257730484
],
[
0.041669998317956924,
-8.039593696594238,
-0.2903220057487488
],
[
0.09311000257730484,
-0.2903220057487488,
-6.626197814941406
]
] | true | null | null | null | null | null | 0.585603 | 0.228819 | null | CO_5480725729684341955639584 | 5480725729684341955639584179252897851263329877580409083611098679140635741367520257547267094126123381719341342019891754883421885121580342166820136624597078 | 10323074492212813749068991589133658669094951955203008184643565131652061652411847080426662097386057344439815194468180892591680006313784585760740186586432817 | [
[
8.670676231384277,
0,
0
],
[
0,
11.271879196166992,
0
],
[
0,
0,
8.670676231384277
]
] | [
[
0.7201510071754456,
8.677780151367188,
2.0723259449005127
],
[
0.5470880270004272,
8.605978012084961,
6.577401161193848
],
[
8.450545310974121,
4.8521270751953125,
2.222069025039673
],
[
8.662422180175781,
4.992393970489502,
6.570751190185547
],
[
... | [
true,
true,
true
] | Li32 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter1_3_mp-51_elastic_B222_dist03_2_120_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7019/MD_2760061222599293086347019.json | null | {"materials-project-id": "mp-51", "temperature": 120, "hash": "2760061222599293086347019855397539322871838143569844100060665651488140388850428074660359402257449555671790044831406058819076099564771058672586449838305701", "id": "MD_2760061222599293086347019"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4960009770881286152839389 | 4960009770881286152839389328007950757801618585602076184240219049005139720152219813771754667246449852683162100196933479731537386885553157189164613759801816 | 2025-04-16T15:41:29 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -59.155308 | [
[
-0.05336558818817139,
-0.1226370707154274,
0.055040229111909866
],
[
-0.048989441245794296,
-0.1446840912103653,
0.13426542282104492
],
[
0.10110235214233398,
0.053668390959501266,
0.041722338646650314
],
[
0.08410549908876419,
0.08524210751056671,
0.024... | [
[
-0.07410600036382675,
10.137557029724121,
0.03245500102639198
],
[
10.137557029724121,
5.2568230628967285,
-0.010413999669253826
],
[
0.03245500102639198,
-0.010413999669253826,
-3.908241033554077
]
] | true | null | null | null | null | null | 0.338574 | 0.191065 | null | CO_8364194626343893664939364 | 8364194626343893664939364113897533396204626301873739633163593753723639472444401005137905183257489438619156579510525820826874821241253066910300537553002516 | 5968255548034935034150234699954908449930124769990696720907430368437979425597172916108660705659267643325148185843720533297751836905819491774406282129263936 | [
[
3.044178009033203,
-6.185923099517822,
0
],
[
3.044178009033203,
4.359416961669922,
0
],
[
0,
0,
20.2377872467041
]
] | [
[
2.996764898300171,
-5.445321083068848,
5.011606216430664
],
[
3.0555899143218994,
-5.494100093841553,
15.106536865234375
],
[
4.544160842895508,
-3.3476788997650146,
5.024187088012695
],
[
4.4944047927856445,
-3.3347671031951904,
15.105510711669922
],
... | [
true,
true,
true
] | Li32 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_2_mp-976411_elastic_B222_dist03_7_16"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/9628/MD_1103666500172579881489628.json | null | {"materials-project-id": "mp-976411", "hash": "11036665001725798814896281951614181464188158437714487164638514159542063512120815216895594573298663851769742780620327707168560235297189446398199149573198525", "id": "MD_1103666500172579881489628"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4964766954691623976656557 | 4964766954691623976656557958589458463236027576410090140077204554408919001581756506021417079962431689461332313028174996900825374610649757287963719635766529 | 2025-04-16T15:44:09 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -52.172104 | [
[
-0.6613391041755676,
-0.0007105299737304449,
-0.02606666088104248
],
[
-0.5490829944610596,
0.02789578028023243,
0.2775885760784149
],
[
-0.05833613872528076,
0.12133465707302094,
-0.19769924879074097
],
[
-0.33022525906562805,
0.04936670884490013,
0.023... | [
[
31.69234275817871,
-0.3669939935207367,
-1.8192189931869507
],
[
-0.3669939935207367,
23.6715087890625,
1.7421590089797974
],
[
-1.8192189931869507,
1.7421590089797974,
23.309886932373047
]
] | true | null | null | null | null | null | 0.91911 | 0.505251 | null | CO_1591589020130932976501926 | 1591589020130932976501926078095843918941664700815233314686013985829600982737727300387889689922106084759279627837749312854487045791447312004467932064869250 | 11701656383167348920027894599432127442208386850798028885854521991584521980224215918292929329503745622764549093186777166715665959403503822938977236908469927 | [
[
2.130924940109253,
-5.272669792175293,
0
],
[
2.130924940109253,
5.272669792175293,
0
],
[
0,
0,
20.2377872467041
]
] | [
[
0.7348399758338928,
-0.1688780039548874,
4.534328937530518
],
[
0.6576740145683289,
-0.09389399737119675,
14.393821716308594
],
[
1.473889946937561,
2.8168559074401855,
5.742300987243652
],
[
1.7232990264892578,
3.1108880043029785,
15.136710166931152
]... | [
true,
true,
true
] | Li32 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_2_mp-976411_elastic_B222_dist03_1_9"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/9628/MD_1103666500172579881489628.json | null | {"materials-project-id": "mp-976411", "hash": "11036665001725798814896281951614181464188158437714487164638514159542063512120815216895594573298663851769742780620327707168560235297189446398199149573198525", "id": "MD_1103666500172579881489628"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4942179693884199251666797 | 4942179693884199251666797294025261044466767538444328783728369010709669222857013085399845278993226528554046607337787434965307025815809782678342379821363704 | 2025-04-16T20:58:52 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -45.226242 | [
[
0.2905126214027405,
-0.17596235871315002,
0.18149539828300476
],
[
-0.08459801226854324,
-0.13781318068504333,
0.0327184796333313
],
[
0.03429742157459259,
-0.07425550371408463,
-0.08270295709371567
],
[
-0.27466875314712524,
-0.07136978954076767,
0.0133... | [
[
1.1858220100402832,
0.004650000017136335,
0.17880399525165558
],
[
0.004650000017136335,
-0.5857830047607422,
-0.9850980043411255
],
[
0.17880399525165558,
-0.9850980043411255,
0.560683012008667
]
] | true | null | null | null | null | null | 0.385099 | 0.184978 | null | CO_7721498044241762856635602 | 772149804424176285663560258676033248421960443769737747079640421855962616726539435897042911703576674707958795342988970108011603861082205941751142357592606 | 4033654097694539881644439618874247204879728733267699955712327913502740453165063306333758021974211618932745265223528048904073139176783491672717950555211856 | [
[
4.872551918029785,
-8.439508438110352,
2.5318520069122314
],
[
4.872551918029785,
8.439508438110352,
-2.5318520069122314
],
[
0,
0,
5.925807952880859
]
] | [
[
2.257848024368286,
-1.2707200050354004,
0.6104260087013245
],
[
2.469568967819214,
-1.1602269411087036,
3.6259539127349854
],
[
4.8936381340026855,
2.757775068283081,
1.2812230587005615
],
[
5.009668827056885,
2.747683048248291,
4.185616970062256
],
... | [
true,
true,
true
] | Li24 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 24 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_6_mp-1063005_elastic_B222_dist03_9_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4698/MD_1046194963294996304184698.json | null | {"materials-project-id": "mp-1063005", "hash": "10461949632949963041846983444303695928966422364510841554301579122441726423709820295154550881507723842891064714365673731414539672896847960283052792259144199", "id": "MD_1046194963294996304184698"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4958381780787458187652449 | 4958381780787458187652449413165313199093961024289948540161262587651970084641821790526778572007920492352320373984593144222916011788832537065848043645374063 | 2025-04-16T18:16:20 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -130.057556 | [
[
-0.2566470801830292,
-0.1633964627981186,
-0.24862317740917206
],
[
-0.25073280930519104,
-0.10218740254640579,
0.05704611912369728
],
[
-0.14727315306663513,
0.208907350897789,
0.06648118048906326
],
[
-0.035058241337537766,
0.2763248383998871,
0.010895... | [
[
-1.465391993522644,
15.2970552444458,
-1.0616250038146973
],
[
15.2970552444458,
13.6506986618042,
1.2508059740066528
],
[
-1.0616250038146973,
1.2508059740066528,
3.646852970123291
]
] | true | null | null | null | null | null | 0.72362 | 0.425855 | null | CO_5394597492396400062754806 | 5394597492396400062754806996063191322834121850287775088349129399754920795617817954401429799541871285715224527573577678425955117025958365102425935752111916 | 8278754367303132671999643579470310535704598525533703630491352485862771191686610463463459438786414024480418556542233366655986819435717612677664180538634626 | [
[
3.0903220176696777,
-6.279691219329834,
0
],
[
3.0903220176696777,
4.425497055053711,
0
],
[
0,
0,
44.15718460083008
]
] | [
[
3.8797519207000732,
-5.070431232452393,
16.142257690429688
],
[
3.7868239879608154,
-5.234224796295166,
38.02042007446289
],
[
2.5832979679107666,
3.043718099594116,
15.801473617553711
],
[
2.4081900119781494,
2.950875997543335,
38.1571044921875
],
[... | [
true,
true,
true
] | Li72 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 72 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_0_mp-1018134_elastic_B222_dist03_7_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5097/MD_5925453176734685439985097.json | null | {"materials-project-id": "mp-1018134", "hash": "5925453176734685439985097530431440663845793072116129116393524687912352551396348712474805586959324235019038702593799449797776327088743896889422232101273777", "id": "MD_5925453176734685439985097"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4963870614791800104764786 | 4963870614791800104764786588431724511528872400786737217697272102684483295638421871910166630442030510514409991035946833261518384749397974716192795292311275 | 2025-04-16T16:31:52 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -44.209877 | [
[
0.2708366811275482,
0.028944529592990875,
0.06456545740365982
],
[
-0.23267115652561188,
-0.023819180205464363,
-0.10618168860673904
],
[
0.26196831464767456,
0.035484038293361664,
0.061587460339069366
],
[
-0.23731546103954315,
0.004612020216882229,
-0.... | [
[
2.9309420585632324,
4.348692893981934,
-5.850925922393799
],
[
4.348692893981934,
2.3803799152374268,
0.9944609999656677
],
[
-5.850925922393799,
0.9944609999656677,
-1.3048779964447021
]
] | true | null | null | null | null | null | 0.37381 | 0.254614 | null | CO_3155759765915138344229975 | 3155759765915138344229975451242001825035371722395469572917252379332341070392213994830185799473118032884162461917072760013208736874038460064711811917722259 | 659606418726987156565951747983246081627108948974998611252882883754724042957272388330533830261010934189561676929601188543155868220278761944301730776091088 | [
[
4.872551918029785,
-8.439508438110352,
0
],
[
4.872551918029785,
8.439508438110352,
0
],
[
1.7777420282363892,
0,
5.925807952880859
]
] | [
[
1.7451800107955933,
-1.401818037033081,
0.8403540253639221
],
[
3.084376096725464,
-1.4148160219192505,
4.032083034515381
],
[
4.2141289710998535,
2.8323230743408203,
0.8906599879264832
],
[
5.538335800170898,
2.7839159965515137,
4.043628215789795
],
... | [
true,
true,
true
] | Li24 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 24 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_6_mp-1063005_elastic_B222_dist03_10_16"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4698/MD_1046194963294996304184698.json | null | {"materials-project-id": "mp-1063005", "hash": "10461949632949963041846983444303695928966422364510841554301579122441726423709820295154550881507723842891064714365673731414539672896847960283052792259144199", "id": "MD_1046194963294996304184698"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1006639073401854245351601 | 10066390734018542453516011930053660784965309836406662730045121689310537699242661187789306356227741720431004833377344312632031853363447557373176587332856110 | 2025-04-16T16:05:31 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -7.547548 | [
[
-0.3856709897518158,
-0.09811291098594666,
0.052879929542541504
],
[
0.24666813015937805,
-0.2718062102794647,
-0.29177579283714294
],
[
0.11171148717403412,
-0.10010311752557755,
0.2515433728694916
],
[
-0.40456622838974,
-0.7450357675552368,
-0.1226664... | [
[
116.68000030517578,
-1.1189329624176025,
-0.29757699370384216
],
[
-1.1189329624176025,
108.80113220214844,
0.1458739936351776
],
[
-0.29757699370384216,
0.1458739936351776,
114.8115463256836
]
] | true | null | null | null | null | null | 1.192296 | 0.636994 | null | CO_1239269709928279627414737 | 12392697099282796274147373727731313274666949550653046758078763065623684446617147491774616081152985072954272248667098500360634292540990045076369240149782655 | 6872965998990066180717571230863399298331818645390179523342422803917812513503483394053916636637858781088618023689166425581661878462098397256151504702578041 | [
[
6.110000133514404,
0,
0
],
[
0,
6.110000133514404,
0
],
[
0,
0,
6.110000133514404
]
] | [
[
1.92643404006958,
1.5570579767227173,
5.857566833496094
],
[
0.05409200116991997,
2.053523063659668,
1.4437309503555298
],
[
1.1794660091400146,
0.02801400050520897,
2.1800549030303955
],
[
3.030914068222046,
5.898711204528809,
6.090972900390625
],
[... | [
true,
true,
true
] | Li33 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 33 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_3_mp-51_interstitials_FCC2_db111_13"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0284/MD_6867862089716829310400284.json | null | {"materials-project-id": "mp-51", "hash": "6867862089716829310400284858454650157160446846059229755146565870796070663464524913614835623896041996883045188092169217981276568269358780443286833620843036", "id": "MD_6867862089716829310400284"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1007005589225747383714023 | 10070055892257473837140239411081989059163332670507204274172482085750518584585987408421759228355115915693494080575713596781349294804013440561293376483980943 | 2025-04-16T16:45:47 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -7.994967 | [
[
-0.022880490869283676,
-0.20988236367702484,
-0.07327040284872055
],
[
0.007323320023715496,
-0.14396251738071442,
0.14782749116420746
],
[
0.013206839561462402,
-0.059645529836416245,
-0.2993263304233551
],
[
0.013468409888446331,
0.12699851393699646,
0... | [
[
117.06853485107422,
-0.6872519850730896,
-1.1373859643936157
],
[
-0.6872519850730896,
117.30362701416016,
1.8603589534759521
],
[
-1.1373859643936157,
1.8603589534759521,
115.01892852783203
]
] | true | null | null | null | null | null | 0.368354 | 0.221906 | null | CO_1187721013952063733141960 | 11877210139520637331419602494001797165392819669831665229050242050763580622379456342875690334689122209882861537102752791972104027758362050678055905543409359 | 7876467977050349542807419423298169024284136145751033139092153730252493052975244212806384929439068896990739875173274284593005853818084106086348796849356179 | [
[
6.110000133514404,
0,
0
],
[
0,
6.110000133514404,
0
],
[
0,
0,
6.110000133514404
]
] | [
[
0.07074599713087082,
0.2375510036945343,
0.04559300094842911
],
[
1.5376960039138794,
1.679895043373108,
5.658237934112549
],
[
5.876266002655029,
1.9202669858932495,
1.8733010292053223
],
[
1.615270972251892,
5.674108028411865,
1.2329109907150269
],
... | [
true,
true,
true
] | Li33 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 33 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_3_mp-51_interstitials_FCC2_crowdion_10"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0284/MD_6867862089716829310400284.json | null | {"materials-project-id": "mp-51", "hash": "6867862089716829310400284858454650157160446846059229755146565870796070663464524913614835623896041996883045188092169217981276568269358780443286833620843036", "id": "MD_6867862089716829310400284"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1007046227967202828696250 | 10070462279672028286962500340921794992642334517616398214444686065244494178756015913845685166216824575021818393793979541768165034759151582937406725642395801 | 2025-04-16T18:33:20 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -54.751614 | [
[
0.7053749561309814,
0.06172509863972664,
-0.030321329832077026
],
[
0.6609379053115845,
0.16038693487644196,
0.09689970314502716
],
[
-0.061784498393535614,
-0.3100246489048004,
-0.1310928761959076
],
[
-0.5906468033790588,
-0.2605878710746765,
-0.040992... | [
[
19.540481567382812,
0.2747640013694763,
0.1770170032978058
],
[
0.2747640013694763,
29.72449493408203,
-0.09869799762964249
],
[
0.1770170032978058,
-0.09869799762964249,
29.929691314697266
]
] | true | null | null | null | null | null | 0.914047 | 0.508345 | null | CO_1010497606801106590813244 | 10104976068011065908132442463443838837217745697736110346076316049712534235025744974575830487687031651810126516699952578294196181558755566485920632434871689 | 11673865117805979897434643773218849253735525990415372062375386798620141899645396359215682576087354668172643330203317248137768817656242595619946896244912796 | [
[
6.069472789764404,
0,
0
],
[
0,
8.670676231384277,
0
],
[
0,
0,
8.670676231384277
]
] | [
[
0.8569660186767578,
0.01922300085425377,
2.080530881881714
],
[
0.5834230184555054,
8.62267017364502,
6.393428802490234
],
[
0.9805619716644287,
4.530372142791748,
2.242475986480713
],
[
1.3707000017166138,
4.475985050201416,
6.553707122802734
],
[
... | [
true,
true,
true
] | Li32 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_3_mp-51_elastic_B222_dist03_1_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0284/MD_6867862089716829310400284.json | null | {"materials-project-id": "mp-51", "hash": "6867862089716829310400284858454650157160446846059229755146565870796070663464524913614835623896041996883045188092169217981276568269358780443286833620843036", "id": "MD_6867862089716829310400284"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1008492175109028703616108 | 10084921751090287036161080519608107924947989638326456272811317650471879402675184132295484558708861169142342628641997986059041941191362726836451894863657973 | 2025-04-16T18:16:20 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -129.71666 | [
[
0.040547650307416916,
-0.0017290000105276704,
-0.13256587088108063
],
[
0.11325974017381668,
-0.1364268660545349,
-0.11755409091711044
],
[
0.1675536036491394,
-0.012206310406327248,
-0.028363820165395737
],
[
0.19249829649925232,
-0.09283223748207092,
0... | [
[
-21.94040298461914,
0.07388199865818024,
-0.25377699732780457
],
[
0.07388199865818024,
-32.99354934692383,
-2.8373169898986816
],
[
-0.25377699732780457,
-2.8373169898986816,
-18.466384887695312
]
] | true | null | null | null | null | null | 0.244857 | 0.124692 | null | CO_1092393675406498902503056 | 10923936754064989025030568419118166525085449443568672007563204134771296052827664150485930596309333037085322911435957277208001795872092099390872918905535861 | 5733566748014436992810342477426914784639214297444295596914959259304120838917821482673993927675926764045794787208730840591248555194369971189041780065101644 | [
[
3.0903220176696777,
-6.958372116088867,
0
],
[
3.0903220176696777,
6.958372116088867,
0
],
[
0,
0,
44.15718460083008
]
] | [
[
3.1855781078338623,
-6.258492946624756,
16.363719940185547
],
[
2.968611001968384,
-6.0595598220825195,
38.48127365112305
],
[
4.418949127197266,
-3.1809489727020264,
15.94033432006836
],
[
4.560269832611084,
-3.084867000579834,
38.10482406616211
],
... | [
true,
true,
true
] | Li72 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 72 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_0_mp-1018134_elastic_B222_dist03_2_15"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5097/MD_5925453176734685439985097.json | null | {"materials-project-id": "mp-1018134", "hash": "5925453176734685439985097530431440663845793072116129116393524687912352551396348712474805586959324235019038702593799449797776327088743896889422232101273777", "id": "MD_5925453176734685439985097"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1008936463638287019038517 | 10089364636382870190385176720611849324237791147711679946358506815804891908914769125731384624240544139991970668384327775825452097080050078858648935385731637 | 2025-04-16T18:47:00 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -57.748161 | [
[
-0.21756622195243835,
0.05460532009601593,
-0.05293574184179306
],
[
-0.09018780291080475,
0.04920051991939545,
0.0014660999877378345
],
[
0.008344369940459728,
-0.004835490137338638,
-0.02067950926721096
],
[
-0.09025949984788895,
-0.010166119784116745,
... | [
[
-14.907999992370605,
-0.026437999680638313,
-0.14778099954128265
],
[
-0.026437999680638313,
-7.21062707901001,
-0.49469900131225586
],
[
-0.14778099954128265,
-0.49469900131225586,
-7.586417198181152
]
] | true | null | null | null | null | null | 0.230476 | 0.087956 | null | CO_1939918931923481376211200 | 193991893192348137621120096916720673278041674519737421235099932535114280555174185001769607213606916335661276399668212189819763841681137599731828170730987 | 10008743880805842547325326375617181979117862590448103904308168976533457272533615073572000391413928475250983811467321132149880572973046987368448975364010538 | [
[
11.271879196166992,
0,
0
],
[
0,
8.670676231384277,
0
],
[
0,
0,
8.670676231384277
]
] | [
[
11.057504653930664,
0.01816200092434883,
1.8184139728546143
],
[
10.90703296661377,
8.330050468444824,
6.894790172576904
],
[
10.26547908782959,
4.1655988693237305,
2.613240957260132
],
[
10.625384330749512,
4.508594989776611,
6.038015842437744
],
[
... | [
true,
true,
true
] | Li32 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_3_mp-51_elastic_B222_dist03_0_16"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0284/MD_6867862089716829310400284.json | null | {"materials-project-id": "mp-51", "hash": "6867862089716829310400284858454650157160446846059229755146565870796070663464524913614835623896041996883045188092169217981276568269358780443286833620843036", "id": "MD_6867862089716829310400284"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1007701041605383265534627 | 10077010416053832655346279872588925379318781053168456991883198395012696483711638707726087532250293469733154777492290611249364980478736598800766052981134178 | 2025-04-16T18:47:35 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -53.499416 | [
[
-0.1558339148759842,
0.04206797108054161,
0.003168809926137328
],
[
-0.15422222018241882,
-0.025914840400218964,
0.009955570101737976
],
[
0.018998490646481514,
0.05782603845000267,
-0.07672706991434097
],
[
0.058431729674339294,
0.0924551784992218,
-0.1... | [
[
33.65789794921875,
0.1047929972410202,
-0.023142000660300255
],
[
0.1047929972410202,
39.790103912353516,
-0.0011840000515803695
],
[
-0.023142000660300255,
-0.0011840000515803695,
1.3535120487213135
]
] | true | null | null | null | null | null | 0.342984 | 0.179194 | null | CO_7546251221015496203856311 | 7546251221015496203856311400418043189969878725898060181122079445882695974591688604924357770578588512008148097161165095695583463771269898197387411772830628 | 7578070198949481387708119851491087111891325024483879759559051931700078927052352101133253956017977156439584065423214472854605847571702602156690202038669835 | [
[
3.044178009033203,
-3.690869092941284,
0
],
[
3.044178009033203,
3.690869092941284,
0
],
[
0,
0,
20.2377872467041
]
] | [
[
6.045324802398682,
-0.021138999611139297,
5.031178951263428
],
[
6.049654006958008,
-0.012729999609291553,
15.16049575805664
],
[
1.5498050451278687,
1.7273939847946167,
5.121088981628418
],
[
1.5458849668502808,
1.7226029634475708,
15.243537902832031
... | [
true,
true,
true
] | Li32 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_2_mp-976411_elastic_B222_dist03_3_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/9628/MD_1103666500172579881489628.json | null | {"materials-project-id": "mp-976411", "hash": "11036665001725798814896281951614181464188158437714487164638514159542063512120815216895594573298663851769742780620327707168560235297189446398199149573198525", "id": "MD_1103666500172579881489628"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1009205450302360544400193 | 10092054503023605444001932485514301849378779451654732361972673364062887962960734181246496589059242287976388009635175750590911488412479980596803239955583615 | 2025-04-16T18:16:02 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -6.638135 | [
[
0.23520256578922272,
0.44851216673851013,
0.15131860971450806
],
[
-0.887241542339325,
-0.2624310553073883,
0.039336368441581726
],
[
-0.339262992143631,
0.23941148817539215,
0.5633180141448975
],
[
-0.15488189458847046,
-0.22550885379314423,
-1.08474373... | [
[
109.91521453857422,
4.899333953857422,
-1.4626710414886475
],
[
4.899333953857422,
112.81317901611328,
-0.07413399964570999
],
[
-1.4626710414886475,
-0.07413399964570999,
113.49823760986328
]
] | true | null | null | null | null | null | 1.53734 | 0.82432 | null | CO_4495820982125331526282750 | 4495820982125331526282750781386346310503552709867037456862574531094266387938581977009670986345078511613072323080931182970067582352482845077968095139671999 | 12633077263872134139967727429189368956422877712368040234560625757165956434143822087289934363234195062869398779875334920664083753393806265968365282478203096 | [
[
6.110000133514404,
0,
0
],
[
0,
6.110000133514404,
0
],
[
0,
0,
6.110000133514404
]
] | [
[
0.5341770052909851,
0.20509399473667145,
5.706799030303955
],
[
1.910949945449829,
1.7529979944229126,
0.07403700053691864
],
[
5.801537990570068,
1.8059619665145874,
1.8316999673843384
],
[
1.9992409944534302,
0.14816400408744812,
1.0954350233078003
]... | [
true,
true,
true
] | Li33 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 33 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_3_mp-51_interstitials_FCC2_crowdion_11"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0284/MD_6867862089716829310400284.json | null | {"materials-project-id": "mp-51", "hash": "6867862089716829310400284858454650157160446846059229755146565870796070663464524913614835623896041996883045188092169217981276568269358780443286833620843036", "id": "MD_6867862089716829310400284"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1009666598999781105726843 | 10096665989997811057268434413749804158650414467066918162441641456813053817310758800156254013919454849333183287159187661904146919274788889118354522576568624 | 2025-04-16T20:19:02 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -29.238981 | [
[
0.20919600129127502,
0.12036304920911789,
0.03868076950311661
],
[
0.10619941353797913,
0.003954209852963686,
0.01540107000619173
],
[
0.0254047904163599,
-0.08432485908269882,
0.14996027946472168
],
[
0.0486232191324234,
0.12792955338954926,
0.045557290... | [
[
-4.576981067657471,
0.04971199855208397,
0.08388599753379822
],
[
0.04971199855208397,
-6.173460960388184,
0.04937700182199478
],
[
0.08388599753379822,
0.04937700182199478,
-6.126908779144287
]
] | true | null | null | null | null | null | 0.308557 | 0.17698 | null | CO_3695684750307211151576168 | 3695684750307211151576168380971628761864040983550525791160801973648638222968680683443777836345399215993335885600045096445835403598218162526144456920168269 | 9865231493801408620635320097129819869067255285019770878525385465279039299326185652034067760822837046190813235825807136196162678359827470180338482464084848 | [
[
8.940641403198242,
0,
0
],
[
0,
6.877416133880615,
0
],
[
0,
0,
6.877416133880615
]
] | [
[
8.073246955871582,
6.823910236358643,
6.86375093460083
],
[
8.134435653686523,
0.028338000178337097,
3.4439070224761963
],
[
8.251611709594727,
3.461134910583496,
6.735019207000732
],
[
8.206604957580566,
3.26910400390625,
3.429183006286621
],
[
... | [
true,
true,
true
] | Li16 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter1_4_mp-135_elastic_B222_dist03_0_120_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/6027/MD_4679534404114336244956027.json | null | {"materials-project-id": "mp-135", "temperature": 120, "hash": "467953440411433624495602727526798146299006609041708750691662110231655012612237465611885541643023509643668169529913479784989369985961527841592644605582658", "id": "MD_4679534404114336244956027"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4976417502222866804155151 | 4976417502222866804155151447648723158785775195235227426689872269899200799358493661184700349560072788389292704776075372290499825996212497416554303619570728 | 2025-04-16T21:37:22 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -58.271698 | [
[
0.17814785242080688,
-0.10015664994716644,
-0.13536937534809113
],
[
-0.08766279369592667,
0.1702021360397339,
-0.0578734315931797
],
[
-0.0017008900176733732,
-0.142609640955925,
0.025673260912299156
],
[
0.048908159136772156,
-0.12055505812168121,
-0.0... | [
[
0.9563249945640564,
-0.3981829881668091,
0.14520899951457977
],
[
-0.3981829881668091,
3.600224018096924,
-0.1033099964261055
],
[
0.14520899951457977,
-0.1033099964261055,
-1.1973470449447632
]
] | true | null | null | null | null | null | 0.341108 | 0.167094 | null | CO_6051990309519505499922036 | 6051990309519505499922036819636932395082504847380658003920362527990100668470774559365664901491564087878852491734588043652242904092503623903499967235203945 | 3697289796281260381641781921213607011766693101984579700586422955468658578628089575401371373463636901862702927996755914359724442761635809762460849237809455 | [
[
3.044178009033203,
-5.272669792175293,
0
],
[
3.044178009033203,
5.272669792175293,
0
],
[
0,
0,
26.309123992919922
]
] | [
[
2.9187328815460205,
-5.051970958709717,
5.113920211791992
],
[
0.177496999502182,
0.023896999657154083,
15.28370189666748
],
[
4.5530171394348145,
-2.3324520587921143,
4.963487148284912
],
[
1.6334969997406006,
2.804797887802124,
15.276683807373047
],
... | [
true,
true,
true
] | Li32 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_2_mp-976411_elastic_B222_dist03_4_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/9628/MD_1103666500172579881489628.json | null | {"materials-project-id": "mp-976411", "hash": "11036665001725798814896281951614181464188158437714487164638514159542063512120815216895594573298663851769742780620327707168560235297189446398199149573198525", "id": "MD_1103666500172579881489628"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4983064307087127899283359 | 4983064307087127899283359322010891491170337432302324458644474107974616046457345937039268797904223562499489870075777141567352102138013725497505668116147830 | 2025-04-16T20:42:25 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -14.884489 | [
[
-0.02272341027855873,
-0.03590494021773338,
-0.07804711908102036
],
[
-0.01757992058992386,
0.016239790245890617,
0.022504320368170738
],
[
0.08560456335544586,
-0.0028352499939501286,
-0.18795159459114075
],
[
0.018496669828891754,
0.009957459755241871,
... | [
[
-1.0132700204849243,
-0.0939600020647049,
-0.08835200220346451
],
[
-0.0939600020647049,
-1.1156949996948242,
0.34715399146080017
],
[
-0.08835200220346451,
0.34715399146080017,
-1.9911619424819946
]
] | true | null | null | null | null | null | 0.206548 | 0.125701 | null | CO_7788337960662756454418641 | 778833796066275645441864158293312054465245689593553536226316836302092085687866866057150049596339615811728137336458073115605747276234763689776163878065271 | 3209933840410010824212323246760031821099708239672645707131637688111282026496314961524135588690843864089985698151430777791647515624689610809929071572794059 | [
[
1.5451610088348389,
-2.6762969493865967,
0
],
[
1.5451610088348389,
2.6762969493865967,
0
],
[
0,
0,
22.07859230041504
]
] | [
[
0.9936050176620483,
-0.4542370140552521,
14.650798797607422
],
[
1.0755770206451416,
0.594996988773346,
17.44488525390625
],
[
1.5289210081100464,
-2.448267936706543,
1.0217469930648804
],
[
1.6273510456085205,
1.4103339910507202,
20.352092742919922
],... | [
true,
true,
true
] | Li8 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3
] | 8 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_0_mp-1018134_vacancies_Vac_0_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5097/MD_5925453176734685439985097.json | null | {"materials-project-id": "mp-1018134", "hash": "5925453176734685439985097530431440663845793072116129116393524687912352551396348712474805586959324235019038702593799449797776327088743896889422232101273777", "id": "MD_5925453176734685439985097"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4983472770931938875503513 | 4983472770931938875503513205788319751924825483051340945952662344533203303063027071895978363187337512275866462385495865998535102316858337257426010751904754 | 2025-04-16T15:45:17 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -133.417755 | [
[
0.07956737279891968,
0.09585554897785187,
-0.11438346654176712
],
[
0.13801904022693634,
0.041574228554964066,
-0.06979157775640488
],
[
0.09263557195663452,
0.2976236641407013,
0.021587960422039032
],
[
0.10191942006349564,
0.24463817477226257,
-0.14481... | [
[
-3.3454039096832275,
-21.41469383239746,
2.9882121086120605
],
[
-21.41469383239746,
12.247373580932617,
2.1192879676818848
],
[
2.9882121086120605,
2.1192879676818848,
-4.230892181396484
]
] | true | null | null | null | null | null | 0.356621 | 0.184021 | null | CO_8884669837731486252351220 | 8884669837731486252351220999763638427162902012326247775625919332421953369508392755595812596953499699042422420932436563910436014177750503745549934049367843 | 12034511480665301481676602630726418481423331422598775801382258001046110513148711879758029733896217399579077250869376375710150972049926543660882899801955902 | [
[
3.0903220176696777,
-4.425497055053711,
0
],
[
3.0903220176696777,
6.279691219329834,
0
],
[
0,
0,
44.15718460083008
]
] | [
[
5.606418132781982,
1.148352026939392,
16.015974044799805
],
[
5.4355669021606445,
0.9789900183677673,
38.14691162109375
],
[
3.8998498916625977,
-2.505053997039795,
16.131961822509766
],
[
4.0784831047058105,
-2.353425979614258,
38.20120620727539
],
... | [
true,
true,
true
] | Li72 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 72 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_0_mp-1018134_elastic_B222_dist03_6_15"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5097/MD_5925453176734685439985097.json | null | {"materials-project-id": "mp-1018134", "hash": "5925453176734685439985097530431440663845793072116129116393524687912352551396348712474805586959324235019038702593799449797776327088743896889422232101273777", "id": "MD_5925453176734685439985097"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4981693341981953091358972 | 4981693341981953091358972937932989756003613580135292938948769772969034396738065107901539279214666860588952617397341942735814657575922173475315589521711881 | 2025-04-16T18:45:21 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -133.405716 | [
[
0.03646437078714371,
-0.11496280133724213,
0.07549098879098892
],
[
-0.18607541918754578,
0.12121272087097168,
-0.03259624168276787
],
[
0.06201348081231117,
-0.07057035714387894,
0.0018610999686643481
],
[
0.22042316198349,
-0.24592618644237518,
-0.0503... | [
[
-3.865241050720215,
-0.1961430013179779,
-2.618870973587036
],
[
-0.1961430013179779,
1.1089030504226685,
2.116569995880127
],
[
-2.618870973587036,
2.116569995880127,
11.118966102600098
]
] | true | null | null | null | null | null | 0.659386 | 0.293459 | null | CO_1273299453119480902705590 | 12732994531194809027055905182213226641611279435614142165783004994259527357962416174446936645386475873175996388049590468078719852896898563614342615803712139 | 7125967313834810332611697438710822166806292462416547685353583551885047322626924709084127581550879550034114500342700100954611174902125312642732844223553750 | [
[
3.0903220176696777,
-5.352593898773193,
0
],
[
3.0903220176696777,
5.352593898773193,
0
],
[
-13.24715518951416,
0,
44.15718460083008
]
] | [
[
0.23662200570106506,
-0.042433001101017,
15.52514934539795
],
[
-5.710672855377197,
-0.28920599818229675,
38.03733825683594
],
[
-1.4878989458084106,
-2.8744208812713623,
15.741230010986328
],
[
-7.598063945770264,
-2.8521640300750732,
38.259822845458984... | [
true,
true,
true
] | Li72 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 72 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_0_mp-1018134_elastic_B222_dist03_11_16"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5097/MD_5925453176734685439985097.json | null | {"materials-project-id": "mp-1018134", "hash": "5925453176734685439985097530431440663845793072116129116393524687912352551396348712474805586959324235019038702593799449797776327088743896889422232101273777", "id": "MD_5925453176734685439985097"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4984101966510478848889506 | 498410196651047884888950648544133529914733071103791256648996006501856004232981610590911981353712237890253638965365327889564660383153196651237319294252071 | 2025-04-16T19:56:48 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -6.839105 | [
[
-0.38925623893737793,
0.540497362613678,
0.024029960855841637
],
[
-0.6874966621398926,
0.3519914746284485,
-0.582708477973938
],
[
0.31015998125076294,
-0.39142370223999023,
0.6875692009925842
],
[
-0.3466457426548004,
-0.3253226578235626,
0.31279647350... | [
[
109.09790802001953,
4.045331001281738,
-1.774986982345581
],
[
4.045331001281738,
112.87703704833984,
-0.8076969981193542
],
[
-1.774986982345581,
-0.8076969981193542,
112.24829864501953
]
] | true | null | null | null | null | null | 1.51595 | 0.764527 | null | CO_1191589327347316560870538 | 11915893273473165608705382598980597366770590598359605230420329434218265781672993697324164092561443584879186193011279904100220452018462717065437358367312215 | 2384318670872005654897745606814101900403586608218065479230268291815221121833652592303846269364815591227998447543338288839770129005873294561425213469867010 | [
[
6.110000133514404,
0,
0
],
[
0,
6.110000133514404,
0
],
[
0,
0,
6.110000133514404
]
] | [
[
0.5952150225639343,
0.21532399952411652,
5.758864879608154
],
[
1.8370399475097656,
1.71116304397583,
0.06824900209903717
],
[
5.685568809509277,
1.8590830564498901,
1.8229750394821167
],
[
2.0276989936828613,
0.14226199686527252,
0.9714499711990356
],... | [
true,
true,
true
] | Li33 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 33 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_3_mp-51_interstitials_FCC2_crowdion_10"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0284/MD_6867862089716829310400284.json | null | {"materials-project-id": "mp-51", "hash": "6867862089716829310400284858454650157160446846059229755146565870796070663464524913614835623896041996883045188092169217981276568269358780443286833620843036", "id": "MD_6867862089716829310400284"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4984234859942834903284150 | 4984234859942834903284150889259528767105907704683422005363030302574133966496619928612150870619791845538170869983101671248087544048248250352890106004161676 | 2025-04-16T16:25:26 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -134.816162 | [
[
-0.09749256074428558,
-0.049546558409929276,
0.05111701041460037
],
[
-0.11406830698251724,
-0.04548947885632515,
0.051962558180093765
],
[
0.004755119793117046,
-0.06203613057732582,
-0.10240758955478668
],
[
0.01715606078505516,
-0.07717315107584,
-0.0... | [
[
1.1086269617080688,
0.13441500067710876,
-0.15945099294185638
],
[
0.13441500067710876,
-13.514318466186523,
-10.489751815795898
],
[
-0.15945099294185638,
-10.489751815795898,
14.973237991333008
]
] | true | null | null | null | null | null | 0.171431 | 0.110324 | null | CO_1088108432951899798228093 | 1088108432951899798228093443625502396672379694645953881002738554474168156254224116432231319017577376574678547623627969102986079357583925329520740636935251 | 7117627494166690139744069066962119576988445069879669840404845351064456457938198414759981883520139425243660556371782818910437287643047362563845357020324440 | [
[
3.0903220176696777,
-5.352593898773193,
-1.6057779788970947
],
[
3.0903220176696777,
5.352593898773193,
1.6057779788970947
],
[
0,
0,
44.15718460083008
]
] | [
[
0.18889600038528442,
-0.2828710079193115,
15.859434127807617
],
[
0.21307699382305145,
-0.28605198860168457,
37.95197677612305
],
[
1.668434977531433,
2.4672861099243164,
16.777673721313477
],
[
1.6729990243911743,
2.4887290000915527,
38.85942459106445
... | [
true,
true,
true
] | Li72 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 72 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_0_mp-1018134_elastic_B222_dist03_8_18"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5097/MD_5925453176734685439985097.json | null | {"materials-project-id": "mp-1018134", "hash": "5925453176734685439985097530431440663845793072116129116393524687912352551396348712474805586959324235019038702593799449797776327088743896889422232101273777", "id": "MD_5925453176734685439985097"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4987271757266665983227901 | 498727175726666598322790169694162617170031545961659610006071853399840127551668469442821121940452420922369188897221580433672188362235494709182524248052595 | 2025-04-16T21:28:46 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -59.702076 | [
[
0.004424590151757002,
0.21024863421916962,
-0.11604797840118408
],
[
-0.05399873107671738,
0.20659011602401733,
-0.08453500270843506
],
[
0.008694429881870747,
-0.015851330012083054,
-0.030132930725812912
],
[
0.03165549039840698,
-0.04998482018709183,
-... | [
[
-1.9456820487976074,
-0.22121800482273102,
-0.014549000188708305
],
[
-0.22121800482273102,
2.2078969478607178,
-8.714909553527832
],
[
-0.014549000188708305,
-8.714909553527832,
0.5756779909133911
]
] | true | null | null | null | null | null | 0.359513 | 0.150639 | null | CO_2247539861278425933766447 | 2247539861278425933766447001046343315351569685012416065338340022944164849414132710380021665011197081861987720805592262243608109899237043421098346926755032 | 3262366734880432918684287416663047761390909899316739758790355781707214537435007456885989959580322145162793474459044376892031387236608871254637220826400306 | [
[
8.670676231384277,
0,
0
],
[
0,
8.670676231384277,
-2.601202964782715
],
[
0,
0,
8.670676231384277
]
] | [
[
0.02834399975836277,
8.538549423217773,
-1.100358009338379
],
[
8.631852149963379,
8.588068008422852,
3.289638042449951
],
[
8.660292625427246,
4.404325008392334,
2.396630048751831
],
[
0.01206399966031313,
4.425119876861572,
6.777157783508301
],
[
... | [
true,
true,
true
] | Li32 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_3_mp-51_elastic_B222_dist03_9_3"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0284/MD_6867862089716829310400284.json | null | {"materials-project-id": "mp-51", "hash": "6867862089716829310400284858454650157160446846059229755146565870796070663464524913614835623896041996883045188092169217981276568269358780443286833620843036", "id": "MD_6867862089716829310400284"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4995850000169742700931745 | 4995850000169742700931745990446131142676069962517622280756993972306217930141999931076447030949404865054179024039921643553076651360936493955884333738760709 | 2025-04-16T18:14:17 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -52.07996 | [
[
-0.39553409814834595,
0.009388360194861889,
-0.023618999868631363
],
[
-0.27565401792526245,
0.04781784117221832,
-0.08075959980487823
],
[
-0.04413437098264694,
0.15096281468868256,
0.0545690692961216
],
[
-0.10973794013261795,
0.13977676630020142,
-0.0... | [
[
47.27427673339844,
-0.21359199285507202,
0.04430999979376793
],
[
-0.21359199285507202,
19.24811553955078,
0.20533700287342072
],
[
0.04430999979376793,
0.20533700287342072,
7.883080005645752
]
] | true | null | null | null | null | null | 0.465669 | 0.252041 | null | CO_1421833552249310337627997 | 142183355224931033762799737650946104417636880454766197683113614635768343777226681364445666585543694506432538250432355649643019935922642880194103296718405 | 5001412978792588896530208371672549053528184216816488367339841203338349030859404666166972573989458767107696297637886636849417774573934672231146010426929134 | [
[
2.130924940109253,
-5.272669792175293,
0
],
[
2.130924940109253,
5.272669792175293,
0
],
[
0,
0,
20.2377872467041
]
] | [
[
0.5493119955062866,
-0.02107599936425686,
5.028397083282471
],
[
0.5269690155982971,
-0.019195999950170517,
14.965276718139648
],
[
1.5509730577468872,
2.7036659717559814,
4.887231826782227
],
[
1.5447360277175903,
2.6810970306396484,
14.747716903686523
... | [
true,
true,
true
] | Li32 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_2_mp-976411_elastic_B222_dist03_1_1"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/9628/MD_1103666500172579881489628.json | null | {"materials-project-id": "mp-976411", "hash": "11036665001725798814896281951614181464188158437714487164638514159542063512120815216895594573298663851769742780620327707168560235297189446398199149573198525", "id": "MD_1103666500172579881489628"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4992153460457471553281227 | 4992153460457471553281227953338101425946958229055672906103458153330335762510092789646906298373979227606591969078136193595148525001732593498859542448543468 | 2025-04-16T18:33:43 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -40.051464 | [
[
0.03441593050956726,
-0.06984136998653412,
0.08545839041471481
],
[
0.0018213000148534775,
-0.08441959321498871,
0.07725521922111511
],
[
-0.06532160192728043,
0.056197430938482285,
0.0023264000192284584
],
[
-0.014488720335066319,
0.07166515290737152,
0... | [
[
9.577281951904297,
-0.0031590000726282597,
0.023781999945640564
],
[
-0.0031590000726282597,
30.572250366210938,
7.812277793884277
],
[
0.023781999945640564,
7.812277793884277,
15.083086967468262
]
] | true | null | null | null | null | null | 0.274904 | 0.16312 | null | CO_1204516362958270174723523 | 12045163629582701747235232412549930022381489219182642629928284661977517277411166065218189908297304492826089821267677495449239750710543926835275170461746008 | 8318965179329626471079425663804378836318592531240870316112962575357597581888850610937586483188417099735491912692935802705083105646245221970913979395798708 | [
[
4.872551918029785,
-5.907656192779541,
0
],
[
4.872551918029785,
5.907656192779541,
0
],
[
0,
0,
5.925807952880859
]
] | [
[
2.3602380752563477,
-0.8662030100822449,
0.8436520099639893
],
[
2.287777900695801,
-0.882544994354248,
3.78438401222229
],
[
4.683784008026123,
1.9155429601669312,
1.048738956451416
],
[
4.749611854553223,
1.8715100288391113,
4.040211200714111
],
[
... | [
true,
true,
true
] | Li24 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 24 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_6_mp-1063005_elastic_B222_dist03_3_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4698/MD_1046194963294996304184698.json | null | {"materials-project-id": "mp-1063005", "hash": "10461949632949963041846983444303695928966422364510841554301579122441726423709820295154550881507723842891064714365673731414539672896847960283052792259144199", "id": "MD_1046194963294996304184698"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4996636693297496856326103 | 4996636693297496856326103562341565848066130462451697821585119341679381252197923909757315457577936644019272899279266689154915286057379365726816020922626856 | 2025-04-16T15:44:32 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -129.750259 | [
[
0.09566672146320343,
-0.15012188255786896,
0.05550580844283104
],
[
0.12766875326633453,
-0.21540860831737518,
0.0722746029496193
],
[
0.027403680607676506,
-0.13815459609031677,
-0.06746748834848404
],
[
0.04560520127415657,
-0.20063449442386627,
-0.067... | [
[
-21.612075805664062,
-0.12364199757575989,
-0.17890200018882751
],
[
-0.12364199757575989,
-33.81709671020508,
-3.515733003616333
],
[
-0.17890200018882751,
-3.515733003616333,
-17.905826568603516
]
] | true | null | null | null | null | null | 0.289264 | 0.110097 | null | CO_2987509620443775103652737 | 2987509620443775103652737675268744234000599539344759608560233508270576029320292017988178928044205340431879994221329909340024388998203758552778563347154558 | 97628862548352057514607976340398795966069904712252755158287696243289567658319602951075770048976885216079206251371469392001398912314498657564435210770711 | [
[
3.0903220176696777,
-6.958372116088867,
0
],
[
3.0903220176696777,
6.958372116088867,
0
],
[
0,
0,
44.15718460083008
]
] | [
[
3.067939043045044,
-6.099130153656006,
16.11375617980957
],
[
2.9047229290008545,
-5.982607841491699,
38.269657135009766
],
[
4.506869792938232,
-3.17980694770813,
16.0411376953125
],
[
4.642241954803467,
-3.127825975418091,
38.192344665527344
],
[
... | [
true,
true,
true
] | Li72 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 72 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_0_mp-1018134_elastic_B222_dist03_2_12"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5097/MD_5925453176734685439985097.json | null | {"materials-project-id": "mp-1018134", "hash": "5925453176734685439985097530431440663845793072116129116393524687912352551396348712474805586959324235019038702593799449797776327088743896889422232101273777", "id": "MD_5925453176734685439985097"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1011568070392052558985261 | 10115680703920525589852611627267790280657139588436080894111477570390942682335923546449770260744204731439974446661385495015858534218314304196087976313619316 | 2025-04-16T17:43:54 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -126.618309 | [
[
0.0843748226761818,
0.06795275956392288,
-0.1827155500650406
],
[
0.07910095900297165,
-0.07680781185626984,
-0.09718161821365356
],
[
0.163215771317482,
-0.018687840551137924,
-0.09998837113380432
],
[
0.0823674201965332,
0.09748052805662155,
0.00360285... | [
[
-19.64451026916504,
-0.42612001299858093,
0.6957949995994568
],
[
-0.42612001299858093,
-24.196027755737305,
-2.280240058898926
],
[
0.6957949995994568,
-2.280240058898926,
-15.225198745727539
]
] | true | null | null | null | null | null | 0.874761 | 0.278984 | null | CO_7243740631707858663245136 | 7243740631707858663245136613332728305519153896301722210718924524053590908331976534586938113719566407120397113649349060705352389982548373808582767710937432 | 5536137145724760483641855039429587835080750125080610920862424348480359942547851244502306763736925258163723525586821645340505595208637075330853281204676059 | [
[
3.0903220176696777,
-6.958372116088867,
0
],
[
3.0903220176696777,
6.958372116088867,
0
],
[
0,
0,
44.15718460083008
]
] | [
[
0.7999950051307678,
0.7102689743041992,
16.105941772460938
],
[
5.691582202911377,
0.5660240054130554,
38.65681076049805
],
[
3.673459053039551,
-2.951647996902466,
16.007312774658203
],
[
2.1696619987487793,
4.1687798500061035,
37.95949935913086
],
... | [
true,
true,
true
] | Li72 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 72 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_0_mp-1018134_elastic_B222_dist03_2_9"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5097/MD_5925453176734685439985097.json | null | {"materials-project-id": "mp-1018134", "hash": "5925453176734685439985097530431440663845793072116129116393524687912352551396348712474805586959324235019038702593799449797776327088743896889422232101273777", "id": "MD_5925453176734685439985097"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1010874974461197828969896 | 10108749744611978289698967421674653859642310296205497759716820836924739731361414263235140122836487678267643971166512145278133000621938593937472900027346068 | 2025-04-16T18:03:25 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -42.915035 | [
[
0.08282855898141861,
-0.3646925687789917,
0.1698431521654129
],
[
0.2791718542575836,
0.02767558954656124,
0.2176920473575592
],
[
0.035236261785030365,
0.10957764089107513,
-0.008026190102100372
],
[
-0.24436767399311066,
-0.21250301599502563,
-0.050395... | [
[
-7.527994155883789,
0.09556499868631363,
-0.22044500708580017
],
[
0.09556499868631363,
-7.192944049835205,
-0.18345700204372406
],
[
-0.22044500708580017,
-0.18345700204372406,
-6.2336530685424805
]
] | true | null | null | null | null | null | 0.410741 | 0.229925 | null | CO_4934872902545388827705787 | 4934872902545388827705787542079748715474071172739388558416118488682277618277867864625819756905182864977038214137910225870080941471700531032570798632056201 | 10576452352940599480956179059494286629570979484511581502492745320602058344325487040060170985378821879627595513144942477432174282960603164627761876482130348 | [
[
4.872551918029785,
-10.971360206604004,
0
],
[
4.872551918029785,
10.971360206604004,
0
],
[
0,
0,
5.925807952880859
]
] | [
[
2.537184000015259,
-1.2623399496078491,
0.9615079760551453
],
[
1.6886130571365356,
-2.657819986343384,
3.7815539836883545
],
[
5.213970184326172,
3.479862928390503,
0.8226929903030396
],
[
4.856632232666016,
3.228296995162964,
3.831954002380371
],
[... | [
true,
true,
true
] | Li24 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 24 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_6_mp-1063005_elastic_B222_dist03_2_14"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4698/MD_1046194963294996304184698.json | null | {"materials-project-id": "mp-1063005", "hash": "10461949632949963041846983444303695928966422364510841554301579122441726423709820295154550881507723842891064714365673731414539672896847960283052792259144199", "id": "MD_1046194963294996304184698"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1010144372917699508913401 | 10101443729176995089134017666850419349263876160037201657907629468541076202569967586716181900704713213123214705344799764286890708951808831415947140071421049 | 2025-04-16T17:11:08 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -131.368912 | [
[
-0.22314848005771637,
-0.0855398178100586,
0.293249249458313
],
[
-0.2806815803050995,
-0.05102958902716637,
0.2083076536655426
],
[
0.21880501508712769,
0.19006836414337158,
-0.40665221214294434
],
[
0.27774766087532043,
0.03903549164533615,
-0.26657119... | [
[
2.8743419647216797,
-0.9243580102920532,
-1.7284409999847412
],
[
-0.9243580102920532,
-8.377482414245605,
-7.91908597946167
],
[
-1.7284409999847412,
-7.91908597946167,
17.475078582763672
]
] | true | null | null | null | null | null | 0.637377 | 0.315705 | null | CO_1165354863409778269457194 | 11653548634097782694571943918237247212861977533566841282272342391569638695162366523970775529842347377627239596241681243541151824930492846966188596249362698 | 11428436016513506362206604095020638974628296902570045241444962362766634924016146790689323440809019770188895549176503134861911542386654926688437551711848256 | [
[
3.0903220176696777,
-5.352593898773193,
-1.6057779788970947
],
[
3.0903220176696777,
5.352593898773193,
1.6057779788970947
],
[
0,
0,
44.15718460083008
]
] | [
[
0.44998300075531006,
-0.10881300270557404,
15.544323921203613
],
[
0.6177629828453064,
-0.08325199782848358,
37.70182800292969
],
[
1.8485180139541626,
2.4305078983306885,
16.980541229248047
],
[
1.9677549600601196,
2.6029529571533203,
39.13555908203125
... | [
true,
true,
true
] | Li72 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 72 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_0_mp-1018134_elastic_B222_dist03_8_16"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5097/MD_5925453176734685439985097.json | null | {"materials-project-id": "mp-1018134", "hash": "5925453176734685439985097530431440663845793072116129116393524687912352551396348712474805586959324235019038702593799449797776327088743896889422232101273777", "id": "MD_5925453176734685439985097"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1010725844376855700956118 | 10107258443768557009561183637095803621992762677488659762222600684590264450533636090128106853952455775881079020930574918180781678400566676952663090132127394 | 2025-04-16T19:57:31 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -42.743996 | [
[
-0.05098772048950195,
0.12586580216884613,
0.0034626100677996874
],
[
0.051752299070358276,
0.09163039922714233,
0.15337644517421722
],
[
-0.05288293957710266,
-0.17439106106758118,
-0.2346089780330658
],
[
-0.05490231141448021,
0.019092649221420288,
0.1... | [
[
-0.9550269842147827,
-0.1400589942932129,
0.33999699354171753
],
[
-0.1400589942932129,
-0.9264060258865356,
-0.03752300143241882
],
[
0.33999699354171753,
-0.03752300143241882,
-0.254721999168396
]
] | true | null | null | null | null | null | 0.297069 | 0.166176 | null | CO_8904659416847773409054780 | 8904659416847773409054780735063770126521346116988693733162808945237456986587712374812313250140507344251546732554239274993143572533970001011159579202825776 | 8393799801822105956570196567139744365701407807542637865706871097953612912458188199710470266702854513370221705053475756967824899950030686865720387418025295 | [
[
4.872551918029785,
-8.439506530761719,
0
],
[
4.872551918029785,
8.439506530761719,
0
],
[
0,
0,
5.925807952880859
]
] | [
[
2.571608066558838,
-1.4409730434417725,
3.8180370330810547
],
[
5.0699381828308105,
2.7535181045532227,
1.1882230043411255
],
[
4.8865461349487305,
3.1197080612182617,
4.374447822570801
],
[
5.129223823547363,
-5.3779191970825195,
0.9467319846153259
],... | [
true,
true,
true
] | Li23 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 23 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_6_mp-1063005_vacancies_Vac_0_17"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4698/MD_1046194963294996304184698.json | null | {"materials-project-id": "mp-1063005", "hash": "10461949632949963041846983444303695928966422364510841554301579122441726423709820295154550881507723842891064714365673731414539672896847960283052792259144199", "id": "MD_1046194963294996304184698"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1012540952204468134618482 | 10125409522044681346184822543716857336120932724953705722023086369509482319207406861380022827304195618880568401009298724281356983319516076905137797190600705 | 2025-04-16T18:34:51 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -130.396423 | [
[
-0.1799956113100052,
-0.08706943690776825,
-0.23618486523628235
],
[
-0.12254086136817932,
0.0318308100104332,
0.13793915510177612
],
[
-0.329203724861145,
0.19336089491844177,
0.13726796209812164
],
[
-0.13636474311351776,
0.1795395165681839,
0.04625831... | [
[
-1.9307409524917603,
14.159543991088867,
-0.77503901720047
],
[
14.159543991088867,
12.505203247070312,
1.0511549711227417
],
[
-0.77503901720047,
1.0511549711227417,
4.6867451667785645
]
] | true | null | null | null | null | null | 0.852317 | 0.366085 | null | CO_7895471912436744116420318 | 7895471912436744116420318347441782932013979595550163354726277290279710413406604572238462100728904129142483538349032270732119131646221319452311542897663126 | 1358808581326617008260288359914154863994844206138092179875596298190278762539917689575985895360085120183778591973315278576146164665925587867254169482967363 | [
[
3.0903220176696777,
-6.279691219329834,
0
],
[
3.0903220176696777,
4.425497055053711,
0
],
[
0,
0,
44.15718460083008
]
] | [
[
3.828808069229126,
-5.139504909515381,
16.126501083374023
],
[
3.709686040878296,
-5.3354949951171875,
37.966976165771484
],
[
2.6126999855041504,
3.0005099773406982,
15.77978515625
],
[
2.406704902648926,
2.894969940185547,
38.15419006347656
],
[
... | [
true,
true,
true
] | Li72 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 72 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_0_mp-1018134_elastic_B222_dist03_7_3"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5097/MD_5925453176734685439985097.json | null | {"materials-project-id": "mp-1018134", "hash": "5925453176734685439985097530431440663845793072116129116393524687912352551396348712474805586959324235019038702593799449797776327088743896889422232101273777", "id": "MD_5925453176734685439985097"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1013076770247916156348365 | 10130767702479161563483659116218079379689729243704562812412470494325115567949896478960175641441941608801641332671820575083838427246922450553747230826217549 | 2025-04-16T22:04:30 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -57.534554 | [
[
0.32913103699684143,
0.02700456976890564,
0.2886427640914917
],
[
0.2498967945575714,
-0.008290939964354038,
-0.18672260642051697
],
[
0.008757050149142742,
0.14103783667087555,
0.16781829297542572
],
[
0.14867262542247772,
-0.09591758251190186,
-0.12151... | [
[
3.5334739685058594,
4.48815393447876,
0.6620299816131592
],
[
4.48815393447876,
1.30268394947052,
-0.255374014377594
],
[
0.6620299816131592,
-0.255374014377594,
3.902237892150879
]
] | true | null | null | null | null | null | 1.053261 | 0.408505 | null | CO_1025542246562330434178019 | 10255422465623304341780191118962847884241602813450913172728191709453643925328943779455272583274324623514808138410739808012083092036346152960987983851355916 | 7471699602633447588594637212891618694472381735550811842101258039477394671958485549871551805551613330596115911345921327298415675574215386291682293755758800 | [
[
8.670676231384277,
2.601202964782715,
0
],
[
0,
8.670676231384277,
0
],
[
0,
0,
8.670676231384277
]
] | [
[
0.4055370092391968,
0.4896329939365387,
1.420003056526184
],
[
0.31857800483703613,
0.2648940086364746,
7.171029090881348
],
[
8.46449089050293,
7.6832661628723145,
2.181298017501831
],
[
8.323732376098633,
7.922475814819336,
6.524606227874756
],
[
... | [
true,
true,
true
] | Li32 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_3_mp-51_elastic_B222_dist03_6_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0284/MD_6867862089716829310400284.json | null | {"materials-project-id": "mp-51", "hash": "6867862089716829310400284858454650157160446846059229755146565870796070663464524913614835623896041996883045188092169217981276568269358780443286833620843036", "id": "MD_6867862089716829310400284"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4449528186755019966365379 | 4449528186755019966365379557532625677355393858549352112816051920996053094964015393033202152672698782578530661656001743283087592751455550936720098726459056 | 2025-04-16T17:03:14 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -58.002857 | [
[
-0.11869806051254272,
0.0017958800308406353,
-0.09843821823596954
],
[
0.06703992187976837,
-0.11915422230958939,
0.029240330681204796
],
[
-0.0321488194167614,
0.09546656906604767,
-0.011358809657394886
],
[
-0.08041992783546448,
0.03667097166180611,
0.... | [
[
-10.307222366333008,
-3.925816059112549,
0.10725899785757065
],
[
-3.925816059112549,
-9.30893325805664,
-0.44266000390052795
],
[
0.10725899785757065,
-0.44266000390052795,
-14.022683143615723
]
] | true | null | null | null | null | null | 0.370375 | 0.165536 | null | CO_3915902771529756344320082 | 3915902771529756344320082389884948692144601363358602816022538418364709586533208013617248470685854146116093952777442230376106114569209948358317626462603300 | 9266276563787150818290079201965161462557129078209269912111235308529480015513041921269900338264864609010973950013006837109469065816363129094173305455313624 | [
[
8.670676231384277,
0,
0
],
[
0,
8.670676231384277,
0
],
[
0,
0,
11.271879196166992
]
] | [
[
0.7254300117492676,
8.079952239990234,
2.019728899002075
],
[
0.3489859998226166,
7.947758197784424,
7.410223007202148
],
[
8.144392013549805,
4.770224094390869,
1.9236810207366943
],
[
8.120071411132812,
4.6789398193359375,
7.292747974395752
],
[
... | [
true,
true,
true
] | Li32 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter1_3_mp-51_elastic_B222_dist03_4_120_3"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7019/MD_2760061222599293086347019.json | null | {"materials-project-id": "mp-51", "temperature": 120, "hash": "2760061222599293086347019855397539322871838143569844100060665651488140388850428074660359402257449555671790044831406058819076099564771058672586449838305701", "id": "MD_2760061222599293086347019"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4458000800966150472555006 | 4458000800966150472555006831193766735906003260411148266665564312292787115967396256251969252382446676828407543415829971724394865469724568351166904387267329 | 2025-04-16T20:58:52 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -58.945324 | [
[
0.1423700749874115,
-0.17621678113937378,
-0.002305079950019717
],
[
-0.1427532136440277,
0.2094087153673172,
0.11072906851768494
],
[
-0.016446150839328766,
-0.04993177950382233,
0.3096473515033722
],
[
0.2616768777370453,
-0.07122956961393356,
-0.34862... | [
[
-0.7001699805259705,
-0.87043297290802,
2.179286003112793
],
[
-0.87043297290802,
0.8070160150527954,
0.006277000065892935
],
[
2.179286003112793,
0.006277000065892935,
4.021799087524414
]
] | true | null | null | null | null | null | 0.598577 | 0.33213 | null | CO_1120503204559109272513751 | 11205032045591092725137517458264625269635573931073801639709652364049833940317442240543407182783003093679537360827376663774014005810673036829294317246922857 | 732514650961573881243140673215634758546075497141229770166024907296262162984365149840566639893327509256515116497857171051397569174114201578192869990019614 | [
[
3.044178009033203,
-5.272669792175293,
0
],
[
3.044178009033203,
5.272669792175293,
0
],
[
6.071335792541504,
0,
20.2377872467041
]
] | [
[
5.772956848144531,
0.5030800104141235,
5.1220011711120605
],
[
6.519142150878906,
-0.23593400418758392,
14.90956974029541
],
[
4.329917907714844,
-2.1842539310455322,
4.903048038482666
],
[
7.656857967376709,
2.5682990550994873,
15.38180923461914
],
... | [
true,
true,
true
] | Li32 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_2_mp-976411_elastic_B222_dist03_10_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/9628/MD_1103666500172579881489628.json | null | {"materials-project-id": "mp-976411", "hash": "11036665001725798814896281951614181464188158437714487164638514159542063512120815216895594573298663851769742780620327707168560235297189446398199149573198525", "id": "MD_1103666500172579881489628"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4446301217325376300601366 | 4446301217325376300601366147383252963226672015430254007747364995997163273971353769832489042065016386748835149766381690208748784594847622342081565853757066 | 2025-04-16T17:08:55 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -57.795135 | [
[
-0.20441119372844696,
0.04517234116792679,
-0.050534628331661224
],
[
-0.09580806642770767,
0.035398371517658234,
0.004980830010026693
],
[
0.007653930224478245,
-0.007429719902575016,
-0.011552520096302032
],
[
-0.08942726254463196,
-0.013700280338525772,
... | [
[
-15.22500228881836,
-0.022431999444961548,
-0.140174999833107
],
[
-0.022431999444961548,
-7.428424835205078,
-0.49397000670433044
],
[
-0.140174999833107,
-0.49397000670433044,
-7.7386860847473145
]
] | true | null | null | null | null | null | 0.215356 | 0.083413 | null | CO_9601789233448967129029425 | 9601789233448967129029425205971903053517006735990708136171366397906598014912623803348726348160135091664671973849464411398217257873227259550660109431252368 | 4080099740816711992930246682035292809222617167370467465466941510500554223162106973815433769819983290626426823141752721930261564014482433293377990259876929 | [
[
11.271879196166992,
0,
0
],
[
0,
8.670676231384277,
0
],
[
0,
0,
8.670676231384277
]
] | [
[
11.01531982421875,
0.03374800086021423,
1.8091139793395996
],
[
10.88039779663086,
8.341110229492188,
6.901763916015625
],
[
10.248716354370117,
4.151422023773193,
2.6110639572143555
],
[
10.590316772460938,
4.506281852722168,
6.030275821685791
],
[
... | [
true,
true,
true
] | Li32 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_3_mp-51_elastic_B222_dist03_0_11"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0284/MD_6867862089716829310400284.json | null | {"materials-project-id": "mp-51", "hash": "6867862089716829310400284858454650157160446846059229755146565870796070663464524913614835623896041996883045188092169217981276568269358780443286833620843036", "id": "MD_6867862089716829310400284"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4450235369593975897141228 | 4450235369593975897141228609755413782985642438752550518574757882901935541724916209573963035702461050883197375633768959510406928061467306119424483771597445 | 2025-04-16T22:04:30 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -56.55859 | [
[
0.1170884519815445,
0.022087490186095238,
0.005966200027614832
],
[
0.1774529069662094,
0.016230149194598198,
0.016047649085521698
],
[
0.1699962019920349,
-0.0066001201048493385,
-0.0009520800085738301
],
[
0.10278694331645966,
-0.0041381800547242165,
0... | [
[
24.516244888305664,
0.012807000428438187,
-0.0004910000134259462
],
[
0.012807000428438187,
26.188068389892578,
-0.005733999889343977
],
[
-0.0004910000134259462,
-0.005733999889343977,
26.17918586730957
]
] | true | null | null | null | null | null | 0.178915 | 0.085285 | null | CO_1235222586954219312548427 | 12352225869542193125484273551456329902878742318335095036858306589549329862907994476259473975134505924930460488119067705273074010899671898839625075613065572 | 12223660003401820331126864740750615913714552943463801322690550968670205138825797999381358747176071629405333322851898314834316087890253305704336226978733353 | [
[
6.069472789764404,
0,
0
],
[
0,
8.670676231384277,
0
],
[
0,
0,
8.670676231384277
]
] | [
[
0.936797022819519,
8.670157432556152,
2.151916980743408
],
[
0.9097800254821777,
0.0029200001154094934,
6.493028163909912
],
[
0.9377740025520325,
4.3511061668396,
2.172903060913086
],
[
0.9527959823608398,
4.335890769958496,
6.49436616897583
],
[
... | [
true,
true,
true
] | Li32 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_3_mp-51_elastic_B222_dist03_1_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0284/MD_6867862089716829310400284.json | null | {"materials-project-id": "mp-51", "hash": "6867862089716829310400284858454650157160446846059229755146565870796070663464524913614835623896041996883045188092169217981276568269358780443286833620843036", "id": "MD_6867862089716829310400284"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4444518074603687531812724 | 4444518074603687531812724705877176269305985438115286184007681977557226616456196066225247225801603089084337998247428120405312019999443097321254824608238220 | 2025-04-16T18:47:53 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -57.977859 | [
[
0.021224960684776306,
-0.05158540979027748,
-0.0163428895175457
],
[
0.0033793600741773844,
-0.08467503637075424,
-0.030508069321513176
],
[
0.01817999966442585,
-0.014490829780697823,
-0.05406229943037033
],
[
-0.07216604799032211,
0.016544470563530922,
... | [
[
-8.215665817260742,
-0.08258099853992462,
-0.27757400274276733
],
[
-0.08258099853992462,
-7.997869968414307,
0.11161299794912338
],
[
-0.27757400274276733,
0.11161299794912338,
-17.007665634155273
]
] | true | null | null | null | null | null | 0.204369 | 0.079642 | null | CO_1017735898144910219704109 | 10177358981449102197041093382175781363813607671528119139575627582706667208347029881037277195645387832370091822137018032340385044111682638579423089897748267 | 5502052483267221759624355590178495607415998891786506931682289732124563073787522731413582324836530302429850876935900685149507058648805789709821952528071053 | [
[
8.670676231384277,
0,
0
],
[
0,
8.670676231384277,
0
],
[
0,
0,
11.271879196166992
]
] | [
[
0.0358319990336895,
8.597557067871094,
1.951859951019287
],
[
0.054708998650312424,
8.526809692382812,
7.501006126403809
],
[
8.550143241882324,
4.486719131469727,
2.1361279487609863
],
[
0.2283789962530136,
4.62791109085083,
7.023965835571289
],
[
... | [
true,
true,
true
] | Li32 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_3_mp-51_elastic_B222_dist03_4_13"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0284/MD_6867862089716829310400284.json | null | {"materials-project-id": "mp-51", "hash": "6867862089716829310400284858454650157160446846059229755146565870796070663464524913614835623896041996883045188092169217981276568269358780443286833620843036", "id": "MD_6867862089716829310400284"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4448787392547962764454625 | 4448787392547962764454625105969427197810125962904753729463342386573095969110812094590671168158600152568900088535464317033456852480603492512702353441701464 | 2025-04-16T18:22:24 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -119.040756 | [
[
-0.6136714816093445,
0.28778573870658875,
0.11120671778917313
],
[
-0.1133437305688858,
0.32669520378112793,
0.2810541093349457
],
[
0.2088252753019333,
0.22740326821804047,
-0.10763359814882278
],
[
-0.653941810131073,
-0.2414141446352005,
0.22828875482... | [
[
68.7402572631836,
1.3930740356445312,
-0.4350320100784302
],
[
1.3930740356445312,
55.04738235473633,
0.7935259938240051
],
[
-0.4350320100784302,
0.7935259938240051,
54.50700759887695
]
] | true | null | null | null | null | null | 1.17596 | 0.493198 | null | CO_3475746936859036009524834 | 3475746936859036009524834246281603490427230326182252144666854729002378481753540548810059744189182614955732009017476079913458926751701043299339091452132320 | 2048200732022304651662971172923172893692083679680895864021134992192569145206914666094397639962876233653714129012108696274143027000127617521665106811328487 | [
[
2.163224935531616,
-5.352593898773193,
0
],
[
2.163224935531616,
5.352593898773193,
0
],
[
0,
0,
44.15718460083008
]
] | [
[
0.5327280163764954,
0.0016570000443607569,
16.080490112304688
],
[
0.47756001353263855,
0.7796609997749329,
37.89775848388672
],
[
3.5039100646972656,
-1.9040000438690186,
15.988056182861328
],
[
1.618224024772644,
2.8820180892944336,
37.53334426879883
... | [
true,
true,
true
] | Li72 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 72 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_0_mp-1018134_elastic_B222_dist03_1_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5097/MD_5925453176734685439985097.json | null | {"materials-project-id": "mp-1018134", "hash": "5925453176734685439985097530431440663845793072116129116393524687912352551396348712474805586959324235019038702593799449797776327088743896889422232101273777", "id": "MD_5925453176734685439985097"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4464316990211161097147461 | 4464316990211161097147461687017939540431519073338939731380126692918095245545608050761766877798333935397595055536942221807838431484199059344127234972650499 | 2025-04-16T21:37:22 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -56.852642 | [
[
0.10975375771522522,
-0.04354587942361832,
-0.0965154618024826
],
[
0.13983888924121857,
0.11166515946388245,
0.061696089804172516
],
[
-0.04571152850985527,
0.015450109727680683,
-0.06253200769424438
],
[
-0.07490897923707962,
-0.2485286146402359,
-0.04... | [
[
-8.191905975341797,
-1.1435970067977905,
0.2768290042877197
],
[
-1.1435970067977905,
-14.346604347229004,
-0.5482439994812012
],
[
0.2768290042877197,
-0.5482439994812012,
-6.945154190063477
]
] | true | null | null | null | null | null | 0.550257 | 0.256326 | null | CO_4176600417676388479406243 | 4176600417676388479406243022244646895869626659458062828314672294072563232619263665261174310076343578184135589732059617340270223491077334866775010706222886 | 8842504177650243136812724609920447839002734090317452551339870257800555286841039432010244964971526254494036564831358316360263412725635921851999634661003182 | [
[
3.044178009033203,
-6.854471206665039,
0
],
[
3.044178009033203,
6.854471206665039,
0
],
[
0,
0,
20.2377872467041
]
] | [
[
2.9815080165863037,
-6.6734819412231445,
5.177031993865967
],
[
5.8750739097595215,
-0.06628800183534622,
15.164399147033691
],
[
1.7101659774780273,
3.4182770252227783,
4.9246721267700195
],
[
1.9729739427566528,
3.707313060760498,
15.021157264709473
... | [
true,
true,
true
] | Li32 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_2_mp-976411_elastic_B222_dist03_2_9"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/9628/MD_1103666500172579881489628.json | null | {"materials-project-id": "mp-976411", "hash": "11036665001725798814896281951614181464188158437714487164638514159542063512120815216895594573298663851769742780620327707168560235297189446398199149573198525", "id": "MD_1103666500172579881489628"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4472121347157480379254148 | 4472121347157480379254148623062738057754269128805094502035119569192480096821018568034078883400418683469971776708409563584810204319663044503592648276496795 | 2025-04-16T21:37:17 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -8.078231 | [
[
0.03380458056926727,
0.05090168118476868,
-0.4605756103992462
],
[
-1.5634620189666748,
-8.873648643493652,
2.720789670944214
],
[
0.17015694081783295,
-0.1363639533519745,
-0.2687907814979553
],
[
9.927778244018555,
2.1747119426727295,
3.976535797119140... | [
[
12.111065864562988,
0.20500700175762177,
0.26616600155830383
],
[
0.20500700175762177,
18.69534683227539,
-0.07456599920988083
],
[
0.26616600155830383,
-0.07456599920988083,
14.004731178283691
]
] | true | null | null | null | null | null | 18.343771 | 4.518479 | null | CO_7506134191539707351247192 | 7506134191539707351247192284909125317298258240218657796277355240240894694692954012641919002668229127607259803965832649036923062599862025396107862171525148 | 1013644655664230432946643911341884986565116182914590161644528505795346831007144404677583339130829045395855975321435509655662670701782097929548554980562241 | [
[
6.094915866851807,
0,
0
],
[
-3.0474579334259033,
5.278351783752441,
0
],
[
0,
0,
13.130992889404297
]
] | [
[
3.5969998836517334,
0.38607901334762573,
4.669879913330078
],
[
0.5593429803848267,
1.4661359786987305,
10.760429382324219
],
[
2.165755033493042,
3.182033061981201,
3.39461088180542
],
[
1.6703170537948608,
2.7009010314941406,
10.738499641418457
],
... | [
true,
true,
true
] | Li16 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter1_1_mp-10173_elastic_B222_dist03_4_120_1"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/9922/MD_1035223774292091302359922.json | null | {"materials-project-id": "mp-10173", "temperature": 120, "hash": "10352237742920913023599224075177249159401876704600320932314471982679668462597119838363719816314017937183777639430434440813456041520577034209662018519687360", "id": "MD_1035223774292091302359922"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1013134148841885975252926 | 10131341488418859752529262245783129404920969875563267012027665897186741549143808265056950635947801051063443770482889683307699968237022868148372004992458537 | 2025-04-16T15:43:08 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -52.078094 | [
[
-0.2775113582611084,
-0.008008820004761219,
0.1663684844970703
],
[
-0.5866263508796692,
-0.3594204783439636,
0.19150546193122864
],
[
-0.26449137926101685,
0.06400410830974579,
-0.37099459767341614
],
[
0.22859404981136322,
0.37151527404785156,
-0.10362... | [
[
34.34901428222656,
-1.605968952178955,
-1.5623470544815063
],
[
-1.605968952178955,
22.235246658325195,
1.1957679986953735
],
[
-1.5623470544815063,
1.1957679986953735,
22.122358322143555
]
] | true | null | null | null | null | null | 1.254827 | 0.536505 | null | CO_3312230014333351893379529 | 3312230014333351893379529011596885434560452699408899494801650872529629008038282907792319121997668083151438952002742385103254693720074097257193452573950335 | 4843605403581025653850883557590326843090629904607400971610875951169951944244932026024745572890364275943936884052552410573349227314498864740236780186921304 | [
[
2.130924940109253,
-5.272669792175293,
0
],
[
2.130924940109253,
5.272669792175293,
0
],
[
0,
0,
20.2377872467041
]
] | [
[
0.6831579804420471,
-0.15723100304603577,
4.540865898132324
],
[
0.6462529897689819,
0.014996999874711037,
14.523941040039062
],
[
1.6180789470672607,
2.844588041305542,
5.733526229858398
],
[
1.6716970205307007,
2.8829569816589355,
15.264470100402832
... | [
true,
true,
true
] | Li32 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_2_mp-976411_elastic_B222_dist03_1_8"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/9628/MD_1103666500172579881489628.json | null | {"materials-project-id": "mp-976411", "hash": "11036665001725798814896281951614181464188158437714487164638514159542063512120815216895594573298663851769742780620327707168560235297189446398199149573198525", "id": "MD_1103666500172579881489628"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1013281058668817724682449 | 10132810586688177246824494687362450667448393759989918601638045927440305672755331588445377084240728354022177830398005516673505824865027214702530493230672279 | 2025-04-16T21:37:22 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -59.666496 | [
[
-0.04277189075946808,
-0.16370415687561035,
-0.0571531318128109
],
[
0.10437405109405518,
-0.09878586232662201,
0.0012382699642330408
],
[
-0.04206252843141556,
0.02659980021417141,
-0.0375325009226799
],
[
0.02743373066186905,
-0.14736148715019226,
-0.0... | [
[
-1.4698599576950073,
-0.0984949991106987,
-0.047331999987363815
],
[
-0.0984949991106987,
2.6201870441436768,
7.460371017456055
],
[
-0.047331999987363815,
7.460371017456055,
0.6134629845619202
]
] | true | null | null | null | null | null | 0.241496 | 0.134487 | null | CO_2878712219948054816050336 | 2878712219948054816050336073055174993294024403729467982474644933891558525174129438646743782221891437764798479781715499909731435571500697531288719076884545 | 11117997794205397099610738756726118138975997979012630034102838230668255489302308081872526476057908446474043820698820794127950224392256534837321099780720306 | [
[
8.670676231384277,
0,
0
],
[
0,
8.670676231384277,
2.601202964782715
],
[
0,
0,
8.670676231384277
]
] | [
[
0.06181500107049942,
0.14393199980258942,
2.591236114501953
],
[
8.508245468139648,
0.09243299812078476,
7.010560989379883
],
[
0.049775999039411545,
4.210526943206787,
2.0280210971832275
],
[
8.649186134338379,
4.3012189865112305,
6.402685165405273
],... | [
true,
true,
true
] | Li32 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_3_mp-51_elastic_B222_dist03_8_1"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0284/MD_6867862089716829310400284.json | null | {"materials-project-id": "mp-51", "hash": "6867862089716829310400284858454650157160446846059229755146565870796070663464524913614835623896041996883045188092169217981276568269358780443286833620843036", "id": "MD_6867862089716829310400284"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1013500100964730515059902 | 10135001009647305150599023396170511825585503748513249448220813087615979138207927454544380508077445632309376812412787256302600053251713012892196495907089863 | 2025-04-16T18:08:07 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -135.188248 | [
[
-0.06859797239303589,
-0.08410114794969559,
0.06770016252994537
],
[
-0.08392400294542313,
-0.0698360726237297,
0.07199730724096298
],
[
0.09207063913345337,
-0.06179551035165787,
0.18771572411060333
],
[
0.09456145018339157,
-0.05681044980883598,
0.1929... | [
[
-3.695425033569336,
-0.019662000238895416,
-0.11246500164270401
],
[
-0.019662000238895416,
-6.072632789611816,
10.295939445495605
],
[
-0.11246500164270401,
10.295939445495605,
11.177679061889648
]
] | true | null | null | null | null | null | 0.222252 | 0.117065 | null | CO_9819946753874260435450077 | 9819946753874260435450077618952240272602119516048239483931280414794258670078697441637199165652116991868593326825214805660512171651176119275272057579648944 | 4921548949149298422426751689257916130877976492205132167569855492697067882768773432043210844409281247797202821672833869889926449107388401138800922744278048 | [
[
3.0903220176696777,
-5.352593898773193,
1.6057779788970947
],
[
3.0903220176696777,
5.352593898773193,
-1.6057779788970947
],
[
0,
0,
44.15718460083008
]
] | [
[
3.135221004486084,
4.9522199630737305,
14.417537689208984
],
[
3.1536459922790527,
4.930560111999512,
36.48514938354492
],
[
1.4486629962921143,
2.2689549922943115,
15.103738784790039
],
[
1.4508659839630127,
2.2649710178375244,
37.18199157714844
],
... | [
true,
true,
true
] | Li72 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 72 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_0_mp-1018134_elastic_B222_dist03_9_11"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5097/MD_5925453176734685439985097.json | null | {"materials-project-id": "mp-1018134", "hash": "5925453176734685439985097530431440663845793072116129116393524687912352551396348712474805586959324235019038702593799449797776327088743896889422232101273777", "id": "MD_5925453176734685439985097"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1013633263570653781838939 | 10136332635706537818389396787588648401816662466952296391383982697559609079036962466873459456578712309163306742613319935442047314015870453431868560035688502 | 2025-04-16T20:52:01 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -118.886513 | [
[
-1.118228793144226,
-0.011666519567370415,
0.08111289888620377
],
[
-0.22386187314987183,
0.08784998953342438,
0.1077428087592125
],
[
0.47179898619651794,
0.234966441988945,
-0.23327721655368805
],
[
-0.5770222544670105,
-0.06924907863140106,
0.27654239... | [
[
69.38065338134766,
1.5787899494171143,
-0.7317460179328918
],
[
1.5787899494171143,
55.415523529052734,
0.22246600687503815
],
[
-0.7317460179328918,
0.22246600687503815,
53.37196350097656
]
] | true | null | null | null | null | null | 1.159227 | 0.518903 | null | CO_5364638222538598585023357 | 5364638222538598585023357135437174391622239992846636327832202064009693155339830168704280942732005785778656803136343812377054676402227152802757466380396314 | 3778939099058176694382393254106569325340207743471494600254908010703614462343445918368058042106990370446335983945709889613906752303969038167371151746668287 | [
[
2.163224935531616,
-5.352593898773193,
0
],
[
2.163224935531616,
5.352593898773193,
0
],
[
0,
0,
44.15718460083008
]
] | [
[
0.6168869733810425,
0.10052599757909775,
16.04714584350586
],
[
0.4842190146446228,
0.8833330273628235,
37.93370819091797
],
[
3.5081229209899902,
-1.8990329504013062,
16.067533493041992
],
[
1.68082594871521,
2.8796908855438232,
37.550045013427734
],
... | [
true,
true,
true
] | Li72 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 72 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_0_mp-1018134_elastic_B222_dist03_1_8"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5097/MD_5925453176734685439985097.json | null | {"materials-project-id": "mp-1018134", "hash": "5925453176734685439985097530431440663845793072116129116393524687912352551396348712474805586959324235019038702593799449797776327088743896889422232101273777", "id": "MD_5925453176734685439985097"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1014150469168161935850964 | 10141504691681619358509643817472527532009550168982473897807563133316124615990333359543381063144613682863161780938271158999961673917895029139149355674620110 | 2025-04-16T16:00:34 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -40.955593 | [
[
-0.10595890134572983,
-0.07710766792297363,
0.07519444078207016
],
[
-0.1243206337094307,
-0.0827479287981987,
0.10356911271810532
],
[
-0.004595039878040552,
0.09977176040410995,
-0.02349868044257164
],
[
-0.018043529242277145,
0.10976886749267578,
-0.0... | [
[
24.627639770507812,
-0.12522999942302704,
0.06082899868488312
],
[
-0.12522999942302704,
20.662565231323242,
-6.6511101722717285
],
[
0.06082899868488312,
-6.6511101722717285,
12.736631393432617
]
] | true | null | null | null | null | null | 0.252299 | 0.155114 | null | CO_6999056245741828761737160 | 6999056245741828761737160948610490771238872431336100577367520944281485007476704560959474314243454604515817912282831072884083624792178329570250195679563860 | 5304845213590117079515842416306257679780466194227009556293914162282252338436050895834551908953359234803146610837057998521550324963412347867787541085344212 | [
[
3.4107859134674072,
-8.439508438110352,
0
],
[
3.4107859134674072,
8.439508438110352,
0
],
[
0,
0,
5.925807952880859
]
] | [
[
2.7795488834381104,
-1.149137020111084,
0.7735159993171692
],
[
2.830449104309082,
-1.1352699995040894,
3.718877077102661
],
[
4.358252048492432,
2.685439109802246,
0.8491659760475159
],
[
4.3652520179748535,
2.699251890182495,
3.7797129154205322
],
... | [
true,
true,
true
] | Li24 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 24 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_6_mp-1063005_elastic_B222_dist03_1_18"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4698/MD_1046194963294996304184698.json | null | {"materials-project-id": "mp-1063005", "hash": "10461949632949963041846983444303695928966422364510841554301579122441726423709820295154550881507723842891064714365673731414539672896847960283052792259144199", "id": "MD_1046194963294996304184698"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4493153352010117056437946 | 4493153352010117056437946700410178365991168405952974659223741531916967626517670205167739489264708125072280387997995462050846964740892449901527570646215597 | 2025-04-16T16:21:06 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -129.538483 | [
[
-0.2930987477302551,
-0.3532957434654236,
-0.09515558928251266
],
[
-0.3779330551624298,
-0.3425455689430237,
-0.4189492464065552
],
[
0.19689375162124634,
0.19741880893707275,
-0.07499294728040695
],
[
0.021972740069031715,
0.32250145077705383,
0.087855... | [
[
-1.5138360261917114,
13.777061462402344,
-3.100238084793091
],
[
13.777061462402344,
15.50857925415039,
0.8579069972038269
],
[
-3.100238084793091,
0.8579069972038269,
3.9072070121765137
]
] | true | null | null | null | null | null | 1.264379 | 0.47792 | null | CO_7213273061006358005289434 | 7213273061006358005289434863874899896956748630537521183486550315778443469799028793038168921916011164511622933228521666654941046457271342571620713927903510 | 12667924278331686387554102496272421276611169839489569283085185248396905863644284990405075790484326666075842515313045689614159862953373659449513966394179882 | [
[
3.0903220176696777,
-6.279691219329834,
0
],
[
3.0903220176696777,
4.425497055053711,
0
],
[
0,
0,
44.15718460083008
]
] | [
[
3.956043004989624,
-4.886918067932129,
16.106101989746094
],
[
3.9602320194244385,
-4.910068035125732,
38.21756362915039
],
[
2.4494500160217285,
3.316304922103882,
15.89844799041748
],
[
2.422744035720825,
3.323038101196289,
38.170997619628906
],
[
... | [
true,
true,
true
] | Li72 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 72 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_0_mp-1018134_elastic_B222_dist03_7_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5097/MD_5925453176734685439985097.json | null | {"materials-project-id": "mp-1018134", "hash": "5925453176734685439985097530431440663845793072116129116393524687912352551396348712474805586959324235019038702593799449797776327088743896889422232101273777", "id": "MD_5925453176734685439985097"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1014771947328404031832463 | 10147719473284040318324635384154204196370479149088439586542803549998215812847717809642354264986506560903400688321335910666972415601209580277003596564422906 | 2025-04-16T16:33:27 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -57.938137 | [
[
0.005658669862896204,
0.00984617043286562,
-0.0036496499087661505
],
[
-0.05015961080789566,
-0.0022958898916840553,
-0.027693739160895348
],
[
0.021783990785479546,
0.07256095856428146,
0.02506417967379093
],
[
-0.004563179798424244,
-0.010854070074856281,
... | [
[
-8.830918312072754,
-0.30205100774765015,
0.02263600006699562
],
[
-0.30205100774765015,
-15.433340072631836,
0.05583500117063522
],
[
0.02263600006699562,
0.05583500117063522,
-9.14188003540039
]
] | true | null | null | null | null | null | 0.253771 | 0.07254 | null | CO_5862880504961892700829020 | 5862880504961892700829020853180243754275606643524487506458613867070746782443130643850667043134544181438321146501179369168067878485084881407002150185798392 | 13298092898185345501943182391027787461977864508097354936718036132692711181593684363175964508419695839967720781297784077407246671150121407757883275323101843 | [
[
3.044178009033203,
-6.854471206665039,
0
],
[
3.044178009033203,
6.854471206665039,
0
],
[
0,
0,
20.2377872467041
]
] | [
[
6.028820037841797,
-0.026348000392317772,
5.07317590713501
],
[
3.0459070205688477,
6.844441890716553,
15.163686752319336
],
[
1.4764189720153809,
3.031383991241455,
4.813446998596191
],
[
1.5692650079727173,
3.1595990657806396,
14.890130043029785
],
... | [
true,
true,
true
] | Li32 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_2_mp-976411_elastic_B222_dist03_2_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/9628/MD_1103666500172579881489628.json | null | {"materials-project-id": "mp-976411", "hash": "11036665001725798814896281951614181464188158437714487164638514159542063512120815216895594573298663851769742780620327707168560235297189446398199149573198525", "id": "MD_1103666500172579881489628"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1050856050993448024646295 | 1050856050993448024646295377033105628866450321059288043343076661211696713411499077004517879694186135454985785315462663238199216883164732775290754687912756 | 2025-04-16T16:32:50 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -4.091686 | [
[
0.20346684753894806,
-2.687551975250244,
3.1879749298095703
],
[
-0.7631350755691528,
-0.5257688760757446,
-0.5447360277175903
],
[
-0.13838878273963928,
0.7310016751289368,
-0.6784525513648987
],
[
0.2545028328895569,
-0.33857476711273193,
0.22726792097... | [
[
109.45680236816406,
2.0446829795837402,
4.8228559494018555
],
[
2.0446829795837402,
114.02583312988281,
-5.760067939758301
],
[
4.8228559494018555,
-5.760067939758301,
113.59730529785156
]
] | true | null | null | null | null | null | 4.174628 | 1.120996 | null | CO_1209408718827422571054666 | 12094087188274225710546662247998977236934364740345201091282909823948726749354201212246688658830641975260075070247853447700113226312259168418671960459750708 | 12697092349199977743259163639685353947832875742523736842178749340991644436513226185367293396882382968110951959755591209789446794797669886826688703669120227 | [
[
6.110000133514404,
0,
0
],
[
0,
6.110000133514404,
0
],
[
0,
0,
6.110000133514404
]
] | [
[
0.5252339839935303,
2.2424190044403076,
0.18069100379943848
],
[
5.554050922393799,
2.187037944793701,
1.8772430419921875
],
[
1.8654069900512695,
4.880937099456787,
3.05914306640625
],
[
2.5670740604400635,
5.423614978790283,
0.6263669729232788
],
[... | [
true,
true,
true
] | Li33 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 33 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter1_3_mp-51_interstitials_FCC2_db100_120_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7019/MD_2760061222599293086347019.json | null | {"materials-project-id": "mp-51", "temperature": 120, "hash": "2760061222599293086347019855397539322871838143569844100060665651488140388850428074660359402257449555671790044831406058819076099564771058672586449838305701", "id": "MD_2760061222599293086347019"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4475885509025405306195931 | 4475885509025405306195931302245143943829593972834991640825347683863924512089325052640072537322361766642215062452086504124578552786551615510928280615208906 | 2025-04-16T16:46:49 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -28.076916 | [
[
0.1826896369457245,
-0.6491870880126953,
-0.020619789138436317
],
[
0.1509903073310852,
0.1545834243297577,
-0.09470821917057037
],
[
0.1888352483510971,
0.20072102546691895,
-0.2912934422492981
],
[
-0.11851421743631363,
-0.011957920156419277,
0.2760220... | [
[
-4.260642051696777,
-1.1040070056915283,
-0.4730220139026642
],
[
-1.1040070056915283,
-3.623167037963867,
0.6922209858894348
],
[
-0.4730220139026642,
0.6922209858894348,
-5.117131233215332
]
] | true | null | null | null | null | null | 0.782274 | 0.329454 | null | CO_2693611637978729497430593 | 269361163797872949743059345958027646426063631678730291881159742258117276784260770265897010000422149985855801630627510149795808695494651764606883737138034 | 2484476397240256186955190960730925851198505744467833419558857448193479779986183086234850340787896322660175097034969242145188449337284528313333285454998493 | [
[
6.599699020385742,
0,
0
],
[
-1.84341299533844,
6.33702278137207,
0
],
[
0,
0,
10.100764274597168
]
] | [
[
3.503572940826416,
0.8690469861030579,
3.189448118209839
],
[
1.2882349491119385,
6.325794219970703,
8.944701194763184
],
[
3.6034181118011475,
2.8431620597839355,
4.73051118850708
],
[
0.8600299954414368,
3.115838050842285,
8.484490394592285
],
[
... | [
true,
true,
true
] | Li16 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter1_1_mp-10173_elastic_B222_dist03_0_480_0"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7816/MD_9278101984849724416327816.json | null | {"materials-project-id": "mp-10173", "temperature": 480, "hash": "9278101984849724416327816561404096677346246417898186740951128642381825747125555091636451916708583343743753842608621840023399615930491062470715998033550607", "id": "MD_9278101984849724416327816"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4475605732556472285289985 | 4475605732556472285289985878776280588113959630261805736538536813251297626856452034120774662896717289094553125234933952941470384058656961649080976748360379 | 2025-04-16T18:11:11 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -58.250034 | [
[
-0.049904778599739075,
0.17908164858818054,
0.2731003165245056
],
[
-0.16880999505519867,
0.1552199423313141,
0.26358771324157715
],
[
0.0839332714676857,
-0.3184042274951935,
0.11837618052959442
],
[
0.2291432023048401,
-0.2381676733493805,
-0.147282585... | [
[
-0.6482229828834534,
-1.7693289518356323,
-0.03181299939751625
],
[
-1.7693289518356323,
5.397335052490234,
-6.348846912384033
],
[
-0.03181299939751625,
-6.348846912384033,
-0.02727399952709675
]
] | true | null | null | null | null | null | 0.68508 | 0.349592 | null | CO_1089729305050267995938027 | 10897293050502679959380272543018274551069800074067662675267970080455077414206032278720010067316643098677817912791524819962130698105589151953588879954727815 | 5623387115979091317406185190840070446338587795096901667820171432834963923286593592151235444646414714120170354767452029853263727350930820291192155922514064 | [
[
8.670676231384277,
0,
0
],
[
0,
8.670676231384277,
-2.601202964782715
],
[
0,
0,
8.670676231384277
]
] | [
[
0.2427860051393509,
8.298684120178223,
-1.32990300655365
],
[
8.286152839660645,
8.412309646606445,
3.1213390827178955
],
[
8.512402534484863,
4.789398193359375,
2.54408597946167
],
[
0.022431999444961548,
4.588767051696777,
6.629907131195068
],
[
... | [
true,
true,
true
] | Li32 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_3_mp-51_elastic_B222_dist03_9_8"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0284/MD_6867862089716829310400284.json | null | {"materials-project-id": "mp-51", "hash": "6867862089716829310400284858454650157160446846059229755146565870796070663464524913614835623896041996883045188092169217981276568269358780443286833620843036", "id": "MD_6867862089716829310400284"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4474744500976925229193798 | 4474744500976925229193798091237051686549243726793042535144176119742129244841090605738092918572166301785255230280334250494108418919268320765668104240090526 | 2025-04-16T15:44:43 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -135.291031 | [
[
-0.051098600029945374,
-0.03704245015978813,
0.005396089982241392
],
[
-0.05182841047644615,
-0.03344498947262764,
-0.000595380028244108
],
[
-0.05043664947152138,
-0.013850360177457333,
-0.10867875069379807
],
[
-0.047014858573675156,
0.0003442399902269244,... | [
[
1.3800430297851562,
0.14395199716091156,
-0.023840999230742455
],
[
0.14395199716091156,
-11.46631908416748,
-9.09185791015625
],
[
-0.023840999230742455,
-9.09185791015625,
12.464083671569824
]
] | true | null | null | null | null | null | 0.25582 | 0.117996 | null | CO_9924304806446905860189666 | 9924304806446905860189666988912401288008690368524433761906078081002737161670719235393282293509905086270594477764666190118486720164027990987908803456314748 | 268645696255998613329392720097699681319727564852050219949336814911682036947209305241579085822211930497160040228606691153896544260549016310650324529052147 | [
[
3.0903220176696777,
-5.352593898773193,
-1.6057779788970947
],
[
3.0903220176696777,
5.352593898773193,
1.6057779788970947
],
[
0,
0,
44.15718460083008
]
] | [
[
3.190462112426758,
5.027809143066406,
17.39377784729004
],
[
3.1978371143341064,
5.033346176147461,
39.478031158447266
],
[
1.6286250352859497,
2.3346099853515625,
16.72481346130371
],
[
1.6318570375442505,
2.3373160362243652,
38.81477355957031
],
[
... | [
true,
true,
true
] | Li72 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 72 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_0_mp-1018134_elastic_B222_dist03_8_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5097/MD_5925453176734685439985097.json | null | {"materials-project-id": "mp-1018134", "hash": "5925453176734685439985097530431440663845793072116129116393524687912352551396348712474805586959324235019038702593799449797776327088743896889422232101273777", "id": "MD_5925453176734685439985097"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4486949150623969984865411 | 4486949150623969984865411049675263138984639755389524796475664912811071752442668208033002972940277065791117163330910519874339179026764747264660189351881602 | 2025-04-16T17:57:37 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -59.823254 | [
[
-0.057611968368291855,
-0.0367487408220768,
0.05164783075451851
],
[
0.03885757923126221,
-0.04110673815011978,
0.10271304845809937
],
[
-0.05513386055827141,
-0.02640070952475071,
0.1561800241470337
],
[
0.02063935063779354,
-0.018619509413838387,
0.104... | [
[
0.33253800868988037,
0.021044999361038208,
-8.46988582611084
],
[
0.021044999361038208,
-2.1518490314483643,
-0.09080799669027328
],
[
-8.46988582611084,
-0.09080799669027328,
2.298957109451294
]
] | true | null | null | null | null | null | 0.191193 | 0.114357 | null | CO_7035778582629214128597478 | 7035778582629214128597478428598290497465826898590611908518379797889466615753702495918407743782366590791475549309261257687225657656863117465602528998807694 | 7223017954812048942768458610332780814077827441843132533883261646484526145097460094895454196058870126144965836463064897261163026276630150291606262015415638 | [
[
8.670676231384277,
0,
0
],
[
0,
8.670676231384277,
0
],
[
-2.601202964782715,
0,
8.670676231384277
]
] | [
[
-0.14875300228595734,
0.015731999650597572,
2.2185239791870117
],
[
0.5033550262451172,
0.001762000028975308,
6.419361114501953
],
[
-0.1454319953918457,
4.321238040924072,
2.104283094406128
],
[
0.5486270189285278,
4.417390823364258,
6.403329849243164
... | [
true,
true,
true
] | Li32 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_3_mp-51_elastic_B222_dist03_11_3"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0284/MD_6867862089716829310400284.json | null | {"materials-project-id": "mp-51", "hash": "6867862089716829310400284858454650157160446846059229755146565870796070663464524913614835623896041996883045188092169217981276568269358780443286833620843036", "id": "MD_6867862089716829310400284"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4485278557200720039891592 | 4485278557200720039891592411783251798311239614617081346285834260722993514577864309309590434192003212919572191582738845812926851977831599510904506916343280 | 2025-04-16T18:26:51 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -129.148178 | [
[
-0.2372274398803711,
0.27399349212646484,
0.03215482831001282
],
[
-0.05955402925610542,
0.22082552313804626,
-0.005458899773657322
],
[
-0.07113047689199448,
0.07250609993934631,
-0.1516890525817871
],
[
0.23773694038391113,
0.14502477645874023,
-0.3784... | [
[
-24.389429092407227,
-0.09260299801826477,
-1.3717249631881714
],
[
-0.09260299801826477,
-28.289297103881836,
1.4712849855422974
],
[
-1.3717249631881714,
1.4712849855422974,
-15.114057540893555
]
] | true | null | null | null | null | null | 0.667683 | 0.260847 | null | CO_3362612031962437462903222 | 3362612031962437462903222551557714632913039337839747685333171547479413635002916832566302392879174357393150918384578659815921135173409922296227677753148518 | 9586119684547329347146140407272208435172116858079491160239196065202636380965728559525563723812752015485637806296024393471697882814718338380013303687367515 | [
[
4.01741886138916,
-5.352593898773193,
0
],
[
4.01741886138916,
5.352593898773193,
0
],
[
0,
0,
44.15718460083008
]
] | [
[
3.4505369663238525,
4.23302698135376,
16.004192352294922
],
[
3.2943310737609863,
4.191269874572754,
38.251644134521484
],
[
5.017111778259277,
-3.1817739009857178,
15.929883003234863
],
[
4.470369815826416,
-3.110663890838623,
38.322017669677734
],
... | [
true,
true,
true
] | Li72 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 72 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_0_mp-1018134_elastic_B222_dist03_0_8"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5097/MD_5925453176734685439985097.json | null | {"materials-project-id": "mp-1018134", "hash": "5925453176734685439985097530431440663845793072116129116393524687912352551396348712474805586959324235019038702593799449797776327088743896889422232101273777", "id": "MD_5925453176734685439985097"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4487562779474904377698993 | 4487562779474904377698993269213378993489460892683438958501869048493070846792412921575259701975238108418042159549902536108669952086122031761941510064528204 | 2025-04-16T21:13:40 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -59.971592 | [
[
0.12205249816179276,
-0.000457840011222288,
-0.0035942199174314737
],
[
0.12135603278875351,
0.0008884100243449211,
0.006724650040268898
],
[
0.1310979425907135,
-0.027606230229139328,
-0.027266230434179306
],
[
0.14593505859375,
-0.055589549243450165,
-... | [
[
1.2671409845352173,
0.02216400019824505,
-0.01624399982392788
],
[
0.02216400019824505,
-5.975135803222656,
-1.6012729406356812
],
[
-0.01624399982392788,
-1.6012729406356812,
5.946261882781982
]
] | true | null | null | null | null | null | 0.260187 | 0.126225 | null | CO_1061601372602384442271910 | 10616013726023844422719107226449981896150634252407662939574309987528026188625327426161734996030950510863258559118236561442258461635632608038329638978842594 | 13393556627324211939423779442586412250061540056748164334609824470747561654231674031952064004264541121663794574071027148468815599391550744530843645988554594 | [
[
3.044178009033203,
-5.272669792175293,
-1.5818010568618774
],
[
3.044178009033203,
5.272669792175293,
1.5818010568618774
],
[
0,
0,
20.2377872467041
]
] | [
[
5.758388042449951,
0.054044999182224274,
5.071846961975098
],
[
5.7774481773376465,
-0.009242000058293343,
15.169515609741211
],
[
4.178553104400635,
-2.4769420623779297,
4.334314823150635
],
[
4.188090801239014,
-2.528381109237671,
14.440452575683594
... | [
true,
true,
true
] | Li32 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_2_mp-976411_elastic_B222_dist03_8_11"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/9628/MD_1103666500172579881489628.json | null | {"materials-project-id": "mp-976411", "hash": "11036665001725798814896281951614181464188158437714487164638514159542063512120815216895594573298663851769742780620327707168560235297189446398199149573198525", "id": "MD_1103666500172579881489628"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1015031350071217224894185 | 10150313500712172248941859198270903481015206365354720581348314822706365132086180830162032357159024444789864537785515864459212760157278742335156799710325161 | 2025-04-16T16:46:49 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -116.522934 | [
[
0.010702249594032764,
0.007285249885171652,
0.20258435606956482
],
[
-0.22237354516983032,
-0.16108612716197968,
-0.16700614988803864
],
[
-0.002865690039470792,
-0.0011660399613901973,
0.1830657422542572
],
[
-0.17400361597537994,
-0.2165611833333969,
-... | [
[
51.27425765991211,
-0.5703669786453247,
-0.9528650045394897
],
[
-0.5703669786453247,
52.9703369140625,
-0.9311000108718872
],
[
-0.9528650045394897,
-0.9311000108718872,
76.23580169677734
]
] | true | null | null | null | null | null | 0.439995 | 0.188985 | null | CO_5389732670817708319917216 | 5389732670817708319917216679515561235952489388000087888292290011668823205907927449704044138188270418052128745577015405206715843869025161510905099073495980 | 5882795807144635283840799240467469161113179384334060950196433998669487363396974508015778350291195558894773137719395567047242479661631687959828792045250562 | [
[
3.0903220176696777,
-5.352593898773193,
0
],
[
3.0903220176696777,
5.352593898773193,
0
],
[
0,
0,
30.9100284576416
]
] | [
[
0.006198999937623739,
-0.005377000197768211,
16.660533905029297
],
[
3.0355329513549805,
5.081874847412109,
7.559512138366699
],
[
4.624471187591553,
-2.6885030269622803,
16.660764694213867
],
[
1.4018030166625977,
2.416987895965576,
7.520540237426758
... | [
true,
true,
true
] | Li72 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 72 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_0_mp-1018134_elastic_B222_dist03_5_10"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5097/MD_5925453176734685439985097.json | null | {"materials-project-id": "mp-1018134", "hash": "5925453176734685439985097530431440663845793072116129116393524687912352551396348712474805586959324235019038702593799449797776327088743896889422232101273777", "id": "MD_5925453176734685439985097"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1052293485460141454254063 | 10522934854601414542540639115296190550857886200798652903798688476058281741109889904264838925735537012554191747155423537642677613115747366532028259978762226 | 2025-04-16T21:56:50 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -3.266246 | [
[
-0.5162232518196106,
-1.422329306602478,
0.35322272777557373
],
[
-0.05980397015810013,
-0.22775666415691376,
-0.691096842288971
],
[
-0.5476649403572083,
0.3169017732143402,
0.2657192647457123
],
[
-0.5988673567771912,
-0.3466118276119232,
0.10962572693... | [
[
110.59075927734375,
-0.6567689776420593,
3.8451991081237793
],
[
-0.6567689776420593,
118.24520874023438,
-0.5605980157852173
],
[
3.8451991081237793,
-0.5605980157852173,
114.51456451416016
]
] | true | null | null | null | null | null | 2.510463 | 0.894139 | null | CO_5225949528882365393647444 | 5225949528882365393647444648002575842331081284020672450681455875626467414213715724015085684797897771578840141672602299287165922170719109981503701650557859 | 5016519486757862551250241961753139822416696996396893778540183866941808222154012602425176433097518754810766016502159379378101505748986818167513013168515819 | [
[
6.110000133514404,
0,
0
],
[
0,
6.110000133514404,
0
],
[
0,
0,
6.110000133514404
]
] | [
[
5.559153079986572,
0.6711710095405579,
1.3572629690170288
],
[
2.7035470008850098,
0.6855109930038452,
5.493775844573975
],
[
1.3382179737091064,
0.8620420098304749,
1.2397069931030273
],
[
1.3104610443115234,
5.310232162475586,
1.015647053718567
],
... | [
true,
true,
true
] | Li33 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 33 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter1_3_mp-51_interstitials_FCC2_crowdion_120_2"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7019/MD_2760061222599293086347019.json | null | {"materials-project-id": "mp-51", "temperature": 120, "hash": "2760061222599293086347019855397539322871838143569844100060665651488140388850428074660359402257449555671790044831406058819076099564771058672586449838305701", "id": "MD_2760061222599293086347019"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1052777132865989744415223 | 10527771328659897444152230890057456174081826530055041212288994340132893425936981867419878103801029341975743624819353889474123078566070373742214893344520565 | 2025-04-16T17:25:18 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -59.985847 | [
[
0.04541978985071182,
0.002869440009817481,
0.000020030000086990185
],
[
0.04076872020959854,
0.0026237398851662874,
0.004407629836350679
],
[
0.14131151139736176,
-0.052489280700683594,
-0.10195545852184296
],
[
0.1580292135477066,
-0.07877980172634125,
... | [
[
1.5679199695587158,
0.008434999734163284,
-0.03649900108575821
],
[
0.008434999734163284,
-5.564878940582275,
-2.048948049545288
],
[
-0.03649900108575821,
-2.048948049545288,
5.4771409034729
]
] | true | null | null | null | null | null | 0.301989 | 0.137461 | null | CO_9228387418824700160008159 | 9228387418824700160008159618832633523332358791663751833741613862209565527575074190560784950334039170055346493039005619423266774851564123150036370775421464 | 3360241237186034237226741105045025919302854311164936942527556252143023802493911377759525162757185386851782138294982018237797965916269112501162899109736734 | [
[
3.044178009033203,
-5.272669792175293,
-1.5818010568618774
],
[
3.044178009033203,
5.272669792175293,
1.5818010568618774
],
[
0,
0,
20.2377872467041
]
] | [
[
5.880274772644043,
0.042906999588012695,
5.067107200622559
],
[
5.89815616607666,
-0.008830999955534935,
15.172100067138672
],
[
4.236007213592529,
-2.471127986907959,
4.383838176727295
],
[
4.241399765014648,
-2.508275032043457,
14.49016284942627
],
... | [
true,
true,
true
] | Li32 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_2_mp-976411_elastic_B222_dist03_8_9"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/9628/MD_1103666500172579881489628.json | null | {"materials-project-id": "mp-976411", "hash": "11036665001725798814896281951614181464188158437714487164638514159542063512120815216895594573298663851769742780620327707168560235297189446398199149573198525", "id": "MD_1103666500172579881489628"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1053875555684624250935899 | 10538755556846242509358996472209835524993974758500940509273611058982660474196590070115227032291853095030752389823478983940736020225277897173526560597487428 | 2025-04-16T17:21:07 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -59.972233 | [
[
0.1121189296245575,
0.000026789999537868425,
-0.0033925999887287617
],
[
0.11097855120897293,
0.0014512300258502364,
0.006336499936878681
],
[
0.1335068941116333,
-0.03264039009809494,
-0.040603458881378174
],
[
0.14928585290908813,
-0.06065329164266586,
... | [
[
1.3359030485153198,
0.018394000828266144,
-0.0189449992030859
],
[
0.018394000828266144,
-5.9062042236328125,
-1.6689560413360596
],
[
-0.0189449992030859,
-1.6689560413360596,
5.867396831512451
]
] | true | null | null | null | null | null | 0.274321 | 0.128023 | null | CO_5344455177280927350334664 | 5344455177280927350334664146803040142638103894070883558465489311954223599203067892070839956823503400585438069583904961894235058260406020654045569551507395 | 2267770949378029248735181970649075659492726548147143014070726109028555303702275697600100179708347315303279512481860841993552563690393841085149493946224256 | [
[
3.044178009033203,
-5.272669792175293,
-1.5818010568618774
],
[
3.044178009033203,
5.272669792175293,
1.5818010568618774
],
[
0,
0,
20.2377872467041
]
] | [
[
5.777490139007568,
0.05216800048947334,
5.071090221405029
],
[
5.796379089355469,
-0.009200000204145908,
15.169869422912598
],
[
4.186306953430176,
-2.4754369258880615,
4.343408107757568
],
[
4.1949238777160645,
-2.5241000652313232,
14.449511528015137
... | [
true,
true,
true
] | Li32 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_2_mp-976411_elastic_B222_dist03_8_7"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/9628/MD_1103666500172579881489628.json | null | {"materials-project-id": "mp-976411", "hash": "11036665001725798814896281951614181464188158437714487164638514159542063512120815216895594573298663851769742780620327707168560235297189446398199149573198525", "id": "MD_1103666500172579881489628"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4525922260058382707212434 | 4525922260058382707212434384922039784269086962096303932764456201678295282101004494060532565770968248756124512792498250772925653778456343202485894616659782 | 2025-04-16T21:04:14 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -40.004578 | [
[
0.6212909817695618,
0.2083515226840973,
-0.08988820016384125
],
[
0.31848639249801636,
-0.28822028636932373,
-0.44190701842308044
],
[
-0.30101945996284485,
-0.21474048495292664,
0.167563334107399
],
[
-0.6142593026161194,
0.07384481281042099,
0.07258766... | [
[
20.839765548706055,
-1.0945830345153809,
0.12894000113010406
],
[
-1.0945830345153809,
23.674589157104492,
-2.8904709815979004
],
[
0.12894000113010406,
-2.8904709815979004,
13.986222267150879
]
] | true | null | null | null | null | null | 0.779807 | 0.457143 | null | CO_1204879714680451917748758 | 12048797146804519177487588142322874897369321753214794093371920190459969860436521776489286113741992399134158223678487680087613059017284706647663618981325952 | 11124095458885148489453731316908669905773059476657286072415627592121286680459972877558501706430946150441114460201593963594774955131530330264250145079277272 | [
[
3.4107859134674072,
-8.439508438110352,
0
],
[
3.4107859134674072,
8.439508438110352,
0
],
[
0,
0,
5.925807952880859
]
] | [
[
2.177079916000366,
-1.4101530313491821,
0.6860290169715881
],
[
2.5258378982543945,
-1.1038570404052734,
3.6591129302978516
],
[
4.470666885375977,
2.641278028488159,
0.6092590093612671
],
[
4.354770183563232,
2.798305034637451,
3.2363409996032715
],
... | [
true,
true,
true
] | Li24 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 24 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_6_mp-1063005_elastic_B222_dist03_1_11"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4698/MD_1046194963294996304184698.json | null | {"materials-project-id": "mp-1063005", "hash": "10461949632949963041846983444303695928966422364510841554301579122441726423709820295154550881507723842891064714365673731414539672896847960283052792259144199", "id": "MD_1046194963294996304184698"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4531988106235295460613517 | 4531988106235295460613517876719253055472789159551852304011915912746919917990166849153903285156984656689289791288243774205725114351894303246780116977425038 | 2025-04-16T21:13:40 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -7.572737 | [
[
0.06748799234628677,
-1.0699517726898193,
0.7929039597511292
],
[
0.05321824178099632,
0.20516204833984375,
-0.8842495679855347
],
[
-0.7776392698287964,
0.1894700825214386,
-0.4857752323150635
],
[
-0.3632756769657135,
0.3491135835647583,
-0.48980897665... | [
[
114.79084777832031,
-2.112483024597168,
2.233841896057129
],
[
-2.112483024597168,
114.15235900878906,
3.412832021713257
],
[
2.233841896057129,
3.412832021713257,
113.9722900390625
]
] | true | null | null | null | null | null | 1.333435 | 0.735187 | null | CO_1211873259142347055070048 | 12118732591423470550700483142731321992325076883213578818419574193633535721022458797396800108017302483793898123773257063989941323444185615022984104837325124 | 11572783911466879027233980984528873635508202735823622509921718105867793561955544581514212878635103224688935699409110976652403947583262793140000884704628039 | [
[
6.110000133514404,
0,
0
],
[
0,
6.110000133514404,
0
],
[
0,
0,
6.110000133514404
]
] | [
[
1.7337169647216797,
1.9917789697647095,
6.034738063812256
],
[
1.0192639827728271,
1.3865309953689575,
2.1492979526519775
],
[
1.3213920593261719,
5.765048027038574,
2.18469500541687
],
[
2.898042917251587,
0.37453898787498474,
0.6441140174865723
],
... | [
true,
true,
true
] | Li33 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 33 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_3_mp-51_interstitials_FCC2_db100_8"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0284/MD_6867862089716829310400284.json | null | {"materials-project-id": "mp-51", "hash": "6867862089716829310400284858454650157160446846059229755146565870796070663464524913614835623896041996883045188092169217981276568269358780443286833620843036", "id": "MD_6867862089716829310400284"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4552570752711313449509918 | 4552570752711313449509918381955982801957178944616640546392753978479270695083494656328209539374153039207636022136008054710918480973831583639908051112264459 | 2025-04-16T18:22:11 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -56.888535 | [
[
0.10899157077074051,
-0.04126463830471039,
-0.09815166145563126
],
[
0.12109888345003128,
0.08765213191509247,
0.03644774854183197
],
[
-0.03385619819164276,
0.03243723884224892,
-0.05088339000940323
],
[
-0.06340056657791138,
-0.23756304383277893,
-0.06... | [
[
-8.318077087402344,
-1.0875279903411865,
0.3207339942455292
],
[
-1.0875279903411865,
-14.3515043258667,
-0.5735560059547424
],
[
0.3207339942455292,
-0.5735560059547424,
-6.988818168640137
]
] | true | null | null | null | null | null | 0.56548 | 0.24832 | null | CO_4247161486277762234391364 | 4247161486277762234391364175604056867309867151580257643358978079129974506466638027570731418373225725987601025166147076103353322079808540697802332977396462 | 12106364942472841557780256901372100547366334174023736671000391990000953637106072932205874935808716661692655066023468101856375791179135331645281777997278747 | [
[
3.044178009033203,
-6.854471206665039,
0
],
[
3.044178009033203,
6.854471206665039,
0
],
[
0,
0,
20.2377872467041
]
] | [
[
2.9795761108398438,
-6.6827192306518555,
5.1793131828308105
],
[
5.883767127990723,
-0.04950699955224991,
15.176013946533203
],
[
1.7156089544296265,
3.4006218910217285,
4.919613838195801
],
[
1.9752789735794067,
3.6995201110839844,
15.024853706359863
... | [
true,
true,
true
] | Li32 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_2_mp-976411_elastic_B222_dist03_2_11"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/9628/MD_1103666500172579881489628.json | null | {"materials-project-id": "mp-976411", "hash": "11036665001725798814896281951614181464188158437714487164638514159542063512120815216895594573298663851769742780620327707168560235297189446398199149573198525", "id": "MD_1103666500172579881489628"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4547081086348026439341958 | 4547081086348026439341958261205593549510311123252545888936311927194025559533439354700870202692348704599740829041812957070591739303838301057477019262617698 | 2025-04-16T21:28:46 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -40.949226 | [
[
-0.10721837729215622,
-0.060108691453933716,
0.06638961285352707
],
[
-0.12487419694662094,
-0.061590470373630524,
0.09603110700845718
],
[
0.0423760786652565,
0.10778781026601791,
-0.037602778524160385
],
[
0.0267905592918396,
0.11562339216470718,
-0.02... | [
[
24.594621658325195,
-0.11677499860525131,
0.05154100060462952
],
[
-0.11677499860525131,
20.6220645904541,
-6.660484790802002
],
[
0.05154100060462952,
-6.660484790802002,
12.839879035949707
]
] | true | null | null | null | null | null | 0.231151 | 0.152834 | null | CO_2542342019908010680790703 | 2542342019908010680790703142289484386796379172025433828492569453355763848680442353122861393257876013999797594886431115532765873873791127969520979465912229 | 10425858266746328159093550764462458289153150480091446684861201231614269677225915536982478574681520406679299334456590047937809822044344248519417661598398090 | [
[
3.4107859134674072,
-8.439508438110352,
0
],
[
3.4107859134674072,
8.439508438110352,
0
],
[
0,
0,
5.925807952880859
]
] | [
[
2.77059006690979,
-1.152377963066101,
0.7741339802742004
],
[
2.8195290565490723,
-1.1398110389709473,
3.7180590629577637
],
[
4.352053165435791,
2.676284074783325,
0.8617540001869202
],
[
4.358764171600342,
2.6894989013671875,
3.7924790382385254
],
... | [
true,
true,
true
] | Li24 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 24 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_6_mp-1063005_elastic_B222_dist03_1_17"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4698/MD_1046194963294996304184698.json | null | {"materials-project-id": "mp-1063005", "hash": "10461949632949963041846983444303695928966422364510841554301579122441726423709820295154550881507723842891064714365673731414539672896847960283052792259144199", "id": "MD_1046194963294996304184698"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4540432335028843958169037 | 4540432335028843958169037418911816638777658597871730683625374801632060293658908139293489773189673155686788634457975990556026720447695042915601499301393954 | 2025-04-16T21:22:14 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -44.453514 | [
[
0.06372057646512985,
-0.0009868299821391702,
0.11611724644899368
],
[
-0.07640779763460159,
-0.04414578899741173,
-0.12611675262451172
],
[
0.057159408926963806,
0.007213110104203224,
0.12948307394981384
],
[
-0.08466064184904099,
0.0021973499096930027,
... | [
[
2.802665948867798,
3.899204969406128,
-5.536965847015381
],
[
3.899204969406128,
2.3485019207000732,
0.30709001421928406
],
[
-5.536965847015381,
0.30709001421928406,
-2.732649087905884
]
] | true | null | null | null | null | null | 0.2043 | 0.147496 | null | CO_4960830089806841045018805 | 4960830089806841045018805343607415130938858425063708744722490688880557811101440796288438986209977467474654969281769972044657231090258369214393157142016445 | 6786705132355172459588773321308252265890603920848093992469259980663902853048575610236182183165069079651772406059050491288234042499307728479661747233932759 | [
[
4.872551918029785,
-8.439508438110352,
0
],
[
4.872551918029785,
8.439508438110352,
0
],
[
1.7777420282363892,
0,
5.925807952880859
]
] | [
[
1.823762059211731,
-1.4342650175094604,
0.8590970039367676
],
[
3.0334560871124268,
-1.3533380031585693,
4.024260997772217
],
[
4.2791948318481445,
2.791440963745117,
0.8891170024871826
],
[
5.491817951202393,
2.8278000354766846,
4.045723915100098
],
... | [
true,
true,
true
] | Li24 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 24 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_6_mp-1063005_elastic_B222_dist03_10_8"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4698/MD_1046194963294996304184698.json | null | {"materials-project-id": "mp-1063005", "hash": "10461949632949963041846983444303695928966422364510841554301579122441726423709820295154550881507723842891064714365673731414539672896847960283052792259144199", "id": "MD_1046194963294996304184698"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4540570280656282726272561 | 4540570280656282726272561499061239395514452805824199061844853372375721258996666060485883460540926954334824403398434328749514201577470732542818302054000306 | 2025-04-16T17:32:29 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -131.458893 | [
[
-0.20438556373119354,
-0.08221253007650375,
0.25479984283447266
],
[
-0.2724838852882385,
-0.0506628192961216,
0.1598084568977356
],
[
0.17805719375610352,
0.19863200187683105,
-0.4107987582683563
],
[
0.20899106562137604,
0.056007418781518936,
-0.262788... | [
[
3.317984104156494,
-0.8039299845695496,
-1.6945099830627441
],
[
-0.8039299845695496,
-8.253668785095215,
-7.948913097381592
],
[
-1.6945099830627441,
-7.948913097381592,
16.83536148071289
]
] | true | null | null | null | null | null | 0.61745 | 0.309157 | null | CO_1784124213578065639063544 | 178412421357806563906354484073705270737648974276421972800361527343147384440460206148509278393893270526385183813873416382931750705017890299236073911434524 | 967248018898865468080044813223859642009782209593180690127395540439442384096861919544422795038941095297911679649968202835672026469333829790035148036012603 | [
[
3.0903220176696777,
-5.352593898773193,
-1.6057779788970947
],
[
3.0903220176696777,
5.352593898773193,
1.6057779788970947
],
[
0,
0,
44.15718460083008
]
] | [
[
0.4435479938983917,
-0.10621800273656845,
15.558028221130371
],
[
0.6107820272445679,
-0.0756009966135025,
37.71257400512695
],
[
1.867853045463562,
2.431278944015503,
16.977632522583008
],
[
1.9974110126495361,
2.5985960960388184,
39.13407516479492
],... | [
true,
true,
true
] | Li72 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 72 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_0_mp-1018134_elastic_B222_dist03_8_14"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5097/MD_5925453176734685439985097.json | null | {"materials-project-id": "mp-1018134", "hash": "5925453176734685439985097530431440663845793072116129116393524687912352551396348712474805586959324235019038702593799449797776327088743896889422232101273777", "id": "MD_5925453176734685439985097"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4542677846650337854242689 | 4542677846650337854242689513805159317121833349954156168286698008389979564026235182936958218824391485796500689106239477661812625501726218432499737673954792 | 2025-04-16T18:05:35 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -57.195801 | [
[
2.999999892949745e-8,
1.3000000365082087e-7,
-0.014737539924681187
],
[
1.3000000365082087e-7,
0,
0.10846839845180511
],
[
-1.8999999440438842e-7,
-1.199999957179898e-7,
-0.014737620018422604
],
[
1.500000053056283e-7,
2.999999892949745e-8,
0.10846848785... | [
[
-2.5965569019317627,
0,
0
],
[
0,
-2.5965559482574463,
0
],
[
0,
0,
-3.0064079761505127
]
] | true | null | null | null | null | null | 0.108469 | 0.061603 | null | CO_8503747009720115617833501 | 8503747009720115617833501166097990964008705344609675283893455766161414369456653215156081440509633447183443047648234247178919867978380254403456005129001134 | 7337487310784267671355020785973917194769854462464040067660154489168335900101427260923553954774401708569396284652228014969930091174672687293667405695641996 | [
[
8.670676231384277,
0,
0
],
[
0,
8.670676231384277,
0
],
[
0,
0,
11.271879196166992
]
] | [
[
0,
0,
2.1676719188690186
],
[
0,
0,
6.5030059814453125
],
[
0,
4.335338115692139,
2.1676719188690186
],
[
0,
4.335338115692139,
6.5030059814453125
],
[
4.335338115692139,
0,
2.1676719188690186
],
[
4.335338115692139,
0,
6.... | [
true,
true,
true
] | Li32 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter1_3_mp-51_elastic_B222_dist03_4_480_3",
"Li_iter_all_Li_iter1_3_mp-51_elastic_B222_dist03_4_120_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/7019/MD_2760061222599293086347019.json | null | {"materials-project-id": "mp-51", "temperature": 120, "hash": "2760061222599293086347019855397539322871838143569844100060665651488140388850428074660359402257449555671790044831406058819076099564771058672586449838305701", "id": "MD_2760061222599293086347019"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1016759376509854696913092 | 1016759376509854696913092275796739787369669094917501869487348830090056823517485717551342986184918932154315162781457638905594585727175429884880542862281058 | 2025-04-16T17:06:11 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -42.885746 | [
[
0.2813497483730316,
-0.01665174961090088,
0.1965826451778412
],
[
-0.5295132994651794,
0.06845606118440628,
-0.22541823983192444
],
[
0.31380441784858704,
-0.21978972852230072,
0.22624237835407257
],
[
-0.11773648858070374,
0.28361424803733826,
0.0068553... | [
[
5.606260776519775,
1.7729209661483765,
-3.0592100620269775
],
[
1.7729209661483765,
4.223249912261963,
-0.9825659990310669
],
[
-3.0592100620269775,
-0.9825659990310669,
-0.999131977558136
]
] | true | null | null | null | null | null | 0.814405 | 0.457757 | null | CO_8098408127035852571479178 | 809840812703585257147917840444365225144998546605505981232431059746460447146794422855895462358997328894021598505631695722237222353024125132653284160617530 | 1846663239194188301149250371109747145677952880590759944705648069319510933145033722179475478766137085730072387765657113346900832630996503191895307791948696 | [
[
4.872551918029785,
-8.439508438110352,
0
],
[
4.872551918029785,
8.439508438110352,
0
],
[
1.7777420282363892,
0,
5.925807952880859
]
] | [
[
1.4954619407653809,
-1.420335054397583,
0.38494300842285156
],
[
3.4860808849334717,
-1.434870958328247,
3.7632999420166016
],
[
3.9770328998565674,
2.9090170860290527,
0.931427001953125
],
[
5.768711090087891,
2.6125590801239014,
4.164657115936279
],
... | [
true,
true,
true
] | Li24 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 24 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_6_mp-1063005_elastic_B222_dist03_10_11"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4698/MD_1046194963294996304184698.json | null | {"materials-project-id": "mp-1063005", "hash": "10461949632949963041846983444303695928966422364510841554301579122441726423709820295154550881507723842891064714365673731414539672896847960283052792259144199", "id": "MD_1046194963294996304184698"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1054835381288140691860597 | 10548353812881406918605975806784999416697620211420104016922570450270836480583162711157857532035567933816409276614652251711502167799562383023161994117935084 | 2025-04-16T16:28:45 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -41.35294 | [
[
-0.11826229840517044,
0.20809343457221985,
0.31839555501937866
],
[
0.124986432492733,
-0.10760430991649628,
0.05518700182437897
],
[
-0.2101363241672516,
-0.38821402192115784,
-0.2086222767829895
],
[
0.03164653852581978,
-0.0455901212990284,
0.27679246... | [
[
1.032817006111145,
-1.2173969745635986,
0.8799710273742676
],
[
-1.2173969745635986,
-0.11107099801301956,
1.2228660583496094
],
[
0.8799710273742676,
1.2228660583496094,
0.09338700026273727
]
] | true | null | null | null | null | null | 0.768562 | 0.377226 | null | CO_1300117313499214632610955 | 13001173134992146326109554682583970470123562349587115303226143931313542091998787963490748308348964941425841607794473305924716161544105769263303499061961565 | 5211062229275764140554694669291921067350112093977905420540301121698219755091028635179118024220025775190490432470873569328649384484713518436086380822170474 | [
[
4.872551918029785,
-8.439506530761719,
0
],
[
4.872551918029785,
8.439506530761719,
0
],
[
0,
0,
5.925807952880859
]
] | [
[
2.779006004333496,
-1.5988539457321167,
3.3024399280548096
],
[
5.533298969268799,
2.992798089981079,
1.3223450183868408
],
[
4.732014179229736,
3.1193349361419678,
4.42855978012085
],
[
5.117071151733398,
-5.087871074676514,
0.8612449765205383
],
[
... | [
true,
true,
true
] | Li23 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 23 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_6_mp-1063005_vacancies_Vac_0_12"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4698/MD_1046194963294996304184698.json | null | {"materials-project-id": "mp-1063005", "hash": "10461949632949963041846983444303695928966422364510841554301579122441726423709820295154550881507723842891064714365673731414539672896847960283052792259144199", "id": "MD_1046194963294996304184698"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1055217379823557293491586 | 10552173798235572934915863288126424986601566377728170036557376518525301405594336178036563098176292708277288407152175477363703388707281626460329811529299083 | 2025-04-16T21:14:40 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -57.671444 | [
[
-0.2321743667125702,
0.06864108890295029,
-0.05432629957795143
],
[
-0.0804910808801651,
0.0705743134021759,
-0.004859619773924351
],
[
0.010808040387928486,
-0.0017247500363737345,
-0.03322257101535797
],
[
-0.09188362210988998,
-0.006782489828765392,
0... | [
[
-14.396686553955078,
-0.03317100182175636,
-0.15194199979305267
],
[
-0.03317100182175636,
-6.866686820983887,
-0.49010100960731506
],
[
-0.15194199979305267,
-0.49010100960731506,
-7.328725814819336
]
] | true | null | null | null | null | null | 0.248129 | 0.09808 | null | CO_2998213871140938299584350 | 2998213871140938299584350312526281371199464396504746092924129537507444878064251966546294727558336000804729423162993552052216112417545511699384199828535257 | 10400452119805543901405704303760963734393237109087920143152908928575075479123204736862568462517818392855747302163493347130774228716180046074481320270930673 | [
[
11.271879196166992,
0,
0
],
[
0,
8.670676231384277,
0
],
[
0,
0,
8.670676231384277
]
] | [
[
11.115498542785645,
8.66633415222168,
1.8309919834136963
],
[
10.945781707763672,
8.31458854675293,
6.883667945861816
],
[
10.292668342590332,
4.188085079193115,
2.615770101547241
],
[
10.677566528320312,
4.511870861053467,
6.053155899047852
],
[
... | [
true,
true,
true
] | Li32 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_3_mp-51_elastic_B222_dist03_0_15"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0284/MD_6867862089716829310400284.json | null | {"materials-project-id": "mp-51", "hash": "6867862089716829310400284858454650157160446846059229755146565870796070663464524913614835623896041996883045188092169217981276568269358780443286833620843036", "id": "MD_6867862089716829310400284"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1016911123177236221808184 | 10169111231772362218081843941073776234614855581325426132557699039373497975467774881173984974229117310212844695380634647163439697601185760413104278549321397 | 2025-04-16T21:43:25 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -58.16296 | [
[
-0.028666529804468155,
-0.009821469895541668,
-0.013423950411379337
],
[
-0.06899256259202957,
0.008302359841763973,
0.07577822357416153
],
[
0.00645531015470624,
0.004012709949165583,
0.005844850093126297
],
[
0.026713090017437935,
-0.006646350026130676,
... | [
[
-9.18527889251709,
0.42813101410865784,
-1.1024099588394165
],
[
0.42813101410865784,
-16.851621627807617,
0.2844420075416565
],
[
-1.1024099588394165,
0.2844420075416565,
-9.08594036102295
]
] | true | null | null | null | null | null | 0.133156 | 0.071803 | null | CO_9091126841083713354516861 | 9091126841083713354516861050355103033693914389224710164412483425870885849310372485025746959928440215954535436927140964038789668638920675709283705184309376 | 4411024019251273878497580595918038994708021487915892362278738269065731784914897793164331474789077742914599889000478918769868782772564221112512090856052104 | [
[
8.670676231384277,
0,
0
],
[
0,
11.271879196166992,
0
],
[
0,
0,
8.670676231384277
]
] | [
[
0.36257800459861755,
10.313960075378418,
1.9783400297164917
],
[
8.349777221679688,
10.327627182006836,
6.482073783874512
],
[
8.598532676696777,
4.630610942840576,
2.5139319896698
],
[
0.043664999306201935,
4.58855676651001,
6.337335109710693
],
[
... | [
true,
true,
true
] | Li32 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_3_mp-51_elastic_B222_dist03_2_13"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0284/MD_6867862089716829310400284.json | null | {"materials-project-id": "mp-51", "hash": "6867862089716829310400284858454650157160446846059229755146565870796070663464524913614835623896041996883045188092169217981276568269358780443286833620843036", "id": "MD_6867862089716829310400284"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1053031521937070930388613 | 10530315219370709303886134978041551830712985437457763322951000083319914462220616953392738850590664326550554063565913415846260924009306347217483661685446691 | 2025-04-16T17:29:32 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -57.240128 | [
[
0.059996820986270905,
0.09349089115858078,
-0.012879019603133202
],
[
0.20454949140548706,
0.45748773217201233,
0.2088349163532257
],
[
-0.05514369159936905,
0.001048850012011826,
-0.27113965153694153
],
[
0.03143477067351341,
0.03173777088522911,
0.2565... | [
[
-9.566082000732422,
1.2592140436172485,
-1.4810010194778442
],
[
1.2592140436172485,
-11.1632719039917,
0.817147970199585
],
[
-1.4810010194778442,
0.817147970199585,
-10.244636535644531
]
] | true | null | null | null | null | null | 0.558506 | 0.239567 | null | CO_9594273614042922840522207 | 959427361404292284052220728380920745793736688131220870250154836397005065623774422064107636858784944803615932204850376891243084187686947674036378363229482 | 3144640371034169137093625878901254636947909751413656648661376176599432715995789029092780246672190245503773174276602890937713793027069389076450061396744743 | [
[
8.670676231384277,
0,
0
],
[
0,
11.271879196166992,
0
],
[
0,
0,
8.670676231384277
]
] | [
[
0.42673298716545105,
10.181166648864746,
1.6626019477844238
],
[
8.11839485168457,
9.920469284057617,
6.404216766357422
],
[
8.237716674804688,
4.776761054992676,
3.1886579990386963
],
[
0.049695998430252075,
4.469508171081543,
6.004302024841309
],
[... | [
true,
true,
true
] | Li32 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_3_mp-51_elastic_B222_dist03_2_3"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0284/MD_6867862089716829310400284.json | null | {"materials-project-id": "mp-51", "hash": "6867862089716829310400284858454650157160446846059229755146565870796070663464524913614835623896041996883045188092169217981276568269358780443286833620843036", "id": "MD_6867862089716829310400284"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1016328373603171737326541 | 10163283736031717373265418520006817629948563898108504542490588792578939540769514768753408113194312412038711642045525657622976438234802340559449824425151613 | 2025-04-16T18:55:31 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -121.48175 | [
[
-0.06874311715364456,
-0.07464159280061722,
-0.22212326526641846
],
[
0.48663902282714844,
-0.4150519073009491,
-0.05350640043616295
],
[
0.05904889106750488,
-0.02668868936598301,
-0.13781386613845825
],
[
0.05254808068275452,
0.20218797028064728,
-0.11... | [
[
50.93716812133789,
1.6171389818191528,
3.624908924102783
],
[
1.6171389818191528,
53.135459899902344,
-0.847616970539093
],
[
3.624908924102783,
-0.847616970539093,
65.95757293701172
]
] | true | null | null | null | null | null | 0.641832 | 0.255394 | null | CO_9674122111723690351951486 | 9674122111723690351951486853298934323787717076450132234292309844997621252370902592342267516212942858204269144698239179233938346065571041929833634188100076 | 10696596464348516735668344307322692374045869592211857098806173156503527813650386456603449918553711315999666788428811914505611262931704466990190401259331504 | [
[
3.0903220176696777,
-5.352593898773193,
0
],
[
3.0903220176696777,
5.352593898773193,
0
],
[
0,
0,
30.9100284576416
]
] | [
[
0.23238900303840637,
0.07668899744749069,
17.897428512573242
],
[
5.05659818649292,
-0.13796000182628632,
7.653412818908691
],
[
4.538361072540283,
-2.8013710975646973,
17.634870529174805
],
[
3.7203879356384277,
-3.522902011871338,
7.463216781616211
]... | [
true,
true,
true
] | Li72 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 72 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_0_mp-1018134_elastic_B222_dist03_5_9"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5097/MD_5925453176734685439985097.json | null | {"materials-project-id": "mp-1018134", "hash": "5925453176734685439985097530431440663845793072116129116393524687912352551396348712474805586959324235019038702593799449797776327088743896889422232101273777", "id": "MD_5925453176734685439985097"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1054931395032628244390790 | 10549313950326282443907906857974927914909018843079195976643450609282853136837117703543579440881893829541976506853313514335440851178027252576407228126986363 | 2025-04-16T17:45:47 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -119.038086 | [
[
-0.38765084743499756,
0.3873051106929779,
0.12391193211078644
],
[
-0.06010293960571289,
0.3842528164386749,
0.33909037709236145
],
[
0.07995343953371048,
0.20425544679164886,
-0.062368810176849365
],
[
-0.6567738652229309,
-0.2800443768501282,
0.2020459... | [
[
68.6260757446289,
1.3681639432907104,
-0.31422901153564453
],
[
1.3681639432907104,
54.889625549316406,
1.0551639795303345
],
[
-0.31422901153564453,
1.0551639795303345,
54.996280670166016
]
] | true | null | null | null | null | null | 1.134388 | 0.494169 | null | CO_1346359696439345466679946 | 1346359696439345466679946989103030667359165239353575635201159402134866264560360837231859469974947394197579420061799755910405368718851258305242466046680732 | 927499454766981652427419206914028998868220671515119529853231299106482723264877791522757166592918115025916057888910447450842655448071173638204618694607350 | [
[
2.163224935531616,
-5.352593898773193,
0
],
[
2.163224935531616,
5.352593898773193,
0
],
[
0,
0,
44.15718460083008
]
] | [
[
0.49675801396369934,
-0.028558999300003052,
16.092634201049805
],
[
0.47378599643707275,
0.748511016368866,
37.88855743408203
],
[
3.50559401512146,
-1.903061032295227,
15.96031665802002
],
[
1.5904910564422607,
2.8805079460144043,
37.530494689941406
]... | [
true,
true,
true
] | Li72 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 72 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_0_mp-1018134_elastic_B222_dist03_1_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5097/MD_5925453176734685439985097.json | null | {"materials-project-id": "mp-1018134", "hash": "5925453176734685439985097530431440663845793072116129116393524687912352551396348712474805586959324235019038702593799449797776327088743896889422232101273777", "id": "MD_5925453176734685439985097"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_1017020291588915867176084 | 10170202915889158671760848232358730072807821352063696387098045629942912802944323750488121299806093533931723988179559215801903061794752142482313185562846402 | 2025-04-16T18:21:55 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -57.930954 | [
[
0.16293619573116302,
-0.06786125898361206,
-0.0768936276435852
],
[
-0.019742490723729134,
0.07544001936912537,
-0.15039779245853424
],
[
0.06596995145082474,
-0.12393730878829956,
-0.06163284182548523
],
[
-0.06490705907344818,
0.0676625669002533,
-0.04... | [
[
-1.0707730054855347,
0.49768900871276855,
-0.1945990025997162
],
[
0.49768900871276855,
0.23661500215530396,
-0.5849769711494446
],
[
-0.1945990025997162,
-0.5849769711494446,
-0.7780979871749878
]
] | true | null | null | null | null | null | 0.284223 | 0.160727 | null | CO_5556933410902553450818691 | 5556933410902553450818691445253460233670643357287703071119562362261552861615033962756884666168735870921104431766170046890379149844028678860804764054129505 | 6356589212438400448445675609481909848349424130274769200759239986957213664417671960306520242241452013006316642591815245886880295586903505891814184149561484 | [
[
3.0441770553588867,
-5.272668838500977,
0
],
[
3.0441770553588867,
5.272668838500977,
0
],
[
0,
0,
20.237789154052734
]
] | [
[
3.0529260635375977,
-5.017579078674316,
15.248038291931152
],
[
1.6679060459136963,
2.302794933319092,
5.180488109588623
],
[
4.5956878662109375,
-2.383363962173462,
15.224455833435059
],
[
1.6957340240478516,
-1.783642053604126,
5.062002182006836
],
... | [
true,
true,
true
] | Li31 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 31 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_2_mp-976411_vacancies_Vac_0_17"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/9628/MD_1103666500172579881489628.json | null | {"materials-project-id": "mp-976411", "hash": "11036665001725798814896281951614181464188158437714487164638514159542063512120815216895594573298663851769742780620327707168560235297189446398199149573198525", "id": "MD_1103666500172579881489628"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4560457124823949333976313 | 4560457124823949333976313662449132589945812127270271728095599573824250512856169919856120250666517269178589666306901834681041902426157947609482276491084430 | 2025-04-16T15:18:28 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -44.285919 | [
[
0.043614260852336884,
-0.12728439271450043,
-0.04148035869002342
],
[
-0.25761839747428894,
-0.07064268738031387,
-0.04108931124210358
],
[
-0.18026530742645264,
0.031908031553030014,
-0.10179684311151505
],
[
-0.18316298723220825,
0.3712405264377594,
-0... | [
[
1.5733009576797485,
0.15265299379825592,
-0.013573000207543373
],
[
0.15265299379825592,
2.077934980392456,
0.24007900059223175
],
[
-0.013573000207543373,
0.24007900059223175,
0.11432000249624252
]
] | true | null | null | null | null | null | 0.705431 | 0.317929 | null | CO_3882866539346277732135546 | 3882866539346277732135546139105419390517018293932996392146296947148876670760557943188979155823473459795799400447670385850809000637245236061132788348141238 | 9925464341628006506685686107458432884438574469192643595109572455099418082249110698720904984480044171384686272067175840120934601465920036936156325685630251 | [
[
4.872551918029785,
-8.439508438110352,
-2.5318520069122314
],
[
4.872551918029785,
8.439508438110352,
2.5318520069122314
],
[
0,
0,
5.925807952880859
]
] | [
[
2.304637908935547,
-1.0560799837112427,
0.8805220127105713
],
[
2.731429100036621,
-1.4311460256576538,
3.798856019973755
],
[
5.012753963470459,
2.9372620582580566,
1.403512954711914
],
[
4.670828819274902,
2.576827049255371,
4.3731231689453125
],
[... | [
true,
true,
true
] | Li24 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 24 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_6_mp-1063005_elastic_B222_dist03_8_12"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4698/MD_1046194963294996304184698.json | null | {"materials-project-id": "mp-1063005", "hash": "10461949632949963041846983444303695928966422364510841554301579122441726423709820295154550881507723842891064714365673731414539672896847960283052792259144199", "id": "MD_1046194963294996304184698"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4560823064606038294347301 | 4560823064606038294347301762049756253187715988214292994625888066111459620396684392090449695986286595226847781589778659038967874556221655492627386366466430 | 2025-04-16T20:19:21 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -42.727329 | [
[
0.39083853363990784,
0.04838253930211067,
0.16930784285068512
],
[
-0.569657564163208,
0.1527867466211319,
-0.1525314599275589
],
[
0.4999375641345978,
-0.24414971470832825,
0.12128882110118866
],
[
-0.17366810142993927,
0.29499247670173645,
0.1167689189... | [
[
5.6516618728637695,
1.6616859436035156,
-3.270153045654297
],
[
1.6616859436035156,
4.609116077423096,
-0.5712199807167053
],
[
-3.270153045654297,
-0.5712199807167053,
-0.798475980758667
]
] | true | null | null | null | null | null | 0.811253 | 0.525816 | null | CO_3361837521828282644092763 | 3361837521828282644092763091681673628156923863152430867207074352313142003309372471436221566533267291988346906828407404352372743494814184937185529571975510 | 1943749705384155102526199664048587855432200973753663701046341478576507121021082009274696332592793339707704385349329198222903048509845932790978787479593820 | [
[
4.872551918029785,
-8.439508438110352,
0
],
[
4.872551918029785,
8.439508438110352,
0
],
[
1.7777420282363892,
0,
5.925807952880859
]
] | [
[
1.4569779634475708,
-1.4354170560836792,
0.3479210138320923
],
[
3.496100902557373,
-1.5183199644088745,
3.7250120639801025
],
[
3.9242019653320312,
2.9095399379730225,
0.9865779876708984
],
[
5.756504058837891,
2.6154251098632812,
4.15013313293457
],
... | [
true,
true,
true
] | Li24 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 24 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T480_6_mp-1063005_elastic_B222_dist03_10_13"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4698/MD_1046194963294996304184698.json | null | {"materials-project-id": "mp-1063005", "hash": "10461949632949963041846983444303695928966422364510841554301579122441726423709820295154550881507723842891064714365673731414539672896847960283052792259144199", "id": "MD_1046194963294996304184698"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4566730845201507275302917 | 4566730845201507275302917271851352622368537528731865341292335394250199590213955626486647828424809609689163425077383809173917042491484920552167946130946565 | 2025-04-17T18:06:06 | DS_wyo91w20wlgm_0 | 1 | VASP | DFT-PBE | -119.421684 | [
[
0.023876989260315895,
-0.006924340035766363,
0.12470786273479462
],
[
-0.3467790186405182,
0.0010921299690380692,
-0.031522128731012344
],
[
0.006895990110933781,
0.0009571799892000854,
0.11581367254257202
],
[
-0.09847602993249893,
-0.005846189800649881,
... | [
[
49.720394134521484,
0.2720809876918793,
0.10295800119638443
],
[
0.2720809876918793,
54.23915481567383,
-1.9401170015335083
],
[
0.10295800119638443,
-1.9401170015335083,
71.89735412597656
]
] | true | null | null | null | null | null | 0.438433 | 0.140935 | null | CO_7684902938726702865917735 | 7684902938726702865917735174229605731980178068026614211061112873066042822837340569935254812847836874501157275040114889743069086246438381539077730181451714 | 3300023004093107137216467311471794100332820669515388236624095391123565788726237794866442349028639729102577558142798144941483839144308146653715720239441732 | [
[
3.0903220176696777,
-5.352593898773193,
0
],
[
3.0903220176696777,
5.352593898773193,
0
],
[
0,
0,
30.9100284576416
]
] | [
[
0.02115200087428093,
-0.002865999937057495,
16.918880462646484
],
[
5.816155910491943,
-0.47578200697898865,
7.486781120300293
],
[
4.623814105987549,
-2.690011978149414,
16.907939910888672
],
[
4.282314777374268,
-3.1925179958343506,
7.451923847198486
... | [
true,
true,
true
] | Li72 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 72 | 1 | 0 | [
0,
0,
0
] | [
"Li_iter_all_Li_iter0_T120_0_mp-1018134_elastic_B222_dist03_5_4"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/5097/MD_5925453176734685439985097.json | null | {"materials-project-id": "mp-1018134", "hash": "5925453176734685439985097530431440663845793072116129116393524687912352551396348712474805586959324235019038702593799449797776327088743896889422232101273777", "id": "MD_5925453176734685439985097"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |