colabfit/23-Single-Element-DNPs_RSCDD_2023-Mo

PO_1001360025195383757944294

10013600251953837579442942907983546880255084110930698443785047636199717312594648958395467985917449391016267097552998710993828432676756971991571602434129766

2025-04-16T20:47:27

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-159.812775

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[ [ -11.977461814880371, -2.422055959701538, 0.08129700273275375 ], [ -2.422055959701538, -11.62216567993164, -1.2121399641036987 ], [ 0.08129700273275375, -1.2121399641036987, -11.812053680419922 ] ]

true

null

1.792154

1.061611

null

CO_1036637114046374845367671

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[ [ 6.335236072540283, 0, 0 ], [ 0, 6.335236072540283, 0 ], [ 0, 0, 6.335236072540283 ] ]

[ [ 0.04346400126814842, 0.024296000599861145, 3.228848934173584 ], [ 0.12620800733566284, 3.1016199588775635, 0.04376300051808357 ], [ 0.11207599937915802, 3.158271074295044, 3.2132771015167236 ], [ 3.111176013946533, 6.30838680267334, 0.05587200075387955 ], [ 3.144771099090576, 6.323041915893555, 3.250770092010498 ], [ 3.306349039077759, 3.3765709400177, 0.04557599872350693 ], [ 3.1745870113372803, 3.105807065963745, 3.1825060844421387 ], [ 1.5766819715499878, 1.4940650463104248, 1.5483100414276123 ], [ 1.626484990119934, 1.568539023399353, 4.776725769042969 ], [ 1.724707007408142, 4.728222846984863, 1.789749026298523 ], [ 1.587406039237976, 4.723886013031006, 4.89341402053833 ], [ 4.667107105255127, 1.7052240371704102, 1.5896669626235962 ], [ 4.708209037780762, 1.6817100048065186, 4.836598873138428 ], [ 4.859945774078369, 4.936636924743652, 1.6262539625167847 ], [ 4.9067230224609375, 5.063551902770996, 4.81804084777832 ] ]

[ true, true, true ]

Mo15

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

15

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T750_0_mp-129_vacancies_Vac_0_0" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6994/MD_1218455025909496628366994.json

null

{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_1002541783995725357306512

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2025-04-16T21:44:51

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-69.517944

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[ [ 84.3691177368164, -0.9724140167236328, 1.5291520357131958 ], [ -0.9724140167236328, 85.94463348388672, 4.632979869842529 ], [ 1.5291520357131958, 4.632979869842529, 99.82647705078125 ] ]

true

null

4.948715

3.440634

null

CO_9171364458007475523576570

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[ [ 4.359460830688477, 0, 0 ], [ -0.8295339941978455, 4.279809951782227, 0 ], [ 0, 0, 4.9647979736328125 ] ]

[ [ 0.2403700053691864, 0.3804920017719269, 2.926422119140625 ], [ -0.5815690159797668, 4.244307041168213, 0.6023939847946167 ], [ -0.10720399767160416, 2.4062249660491943, 1.7529000043869019 ], [ 2.0909719467163086, 2.109653949737549, 3.3312859535217285 ], [ 1.7200579643249512, 4.052506923675537, 4.358953952789307 ], [ 1.6719690561294556, 4.146504878997803, 1.9984519481658936 ], [ 2.1110899448394775, 1.7920830249786377, 0.7455040216445923 ], [ -0.29762399196624756, 2.2672760486602783, 4.143277168273926 ] ]

[ true, true, true ]

Mo8

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42 ]

8

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter2_6_mp-1056004_elastic_B222_dist03_3_2000_9" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5398/MD_1046169666361240662445398.json

null

{"materials-project-id": "mp-1056004", "temperature": 2000, "hash": "10461696663612406624453983347386637607736507568896207313294354666817255449357104525684871717083965240123217027519409833598539587234038925429349282484765438", "id": "MD_1046169666361240662445398"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_1002773129759161450785147

10027731297591614507851478438274384041733583551301014149751729429568603250454594596220158853722059220838106944468672887325960202172190519605588962930834494

2025-04-16T21:56:50

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-69.517403

[ [ -1.6546127796173096, -0.2701224088668823, -1.0740060806274414 ], [ -0.9455835819244385, -0.11161626130342484, -1.595845103263855 ], [ -0.05185845121741295, 1.5926263332366943, 1.462045431137085 ], [ 0.7415238618850708, 1.0050933361053467, 1.6770427227020264 ], [ -0.9792792201042175, -0.7073228359222412, -1.3531907796859741 ], [ 0.7938947677612305, -2.1368043422698975, -1.3525795936584473 ], [ 0.11968044936656952, 0.2779385447502136, 1.1917858123779297 ], [ 1.976567268371582, 0.34984150528907776, 1.0447572469711304 ] ]

[ [ 73.6820297241211, -5.3514227867126465, -0.33949699997901917 ], [ -5.3514227867126465, 98.82515716552734, 0.12068700045347214 ], [ -0.33949699997901917, 0.12068700045347214, 68.78015899658203 ] ]

true

null

2.650599

2.007504

null

CO_1772686766284209177485450

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[ [ 2.790102005004883, -3.3828189373016357, 0 ], [ 2.790102005004883, 3.3828189373016357, 0 ], [ 0, 0, 5.058008193969727 ] ]

[ [ 5.493826866149902, 0.006618000101298094, 0.7144950032234192 ], [ 2.8215808868408203, 3.2374119758605957, 3.25016188621521 ], [ 4.043424129486084, -1.716668963432312, 1.8293360471725464 ], [ 1.3748259544372559, 1.5684369802474976, 4.356362819671631 ], [ 1.445857048034668, -1.5556490421295166, 0.8259260058403015 ], [ 1.4923900365829468, -1.669659972190857, 3.356462001800537 ], [ 2.8117189407348633, 0.14849799871444702, 1.6889499425888062 ], [ 2.837193012237549, -0.01898599974811077, 4.210339069366455 ] ]

[ true, true, true ]

Mo8

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42 ]

8

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T3000_6_mp-1056004_elastic_B222_dist03_3_7" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1426/MD_1546279540348808226191426.json

null

{"materials-project-id": "mp-1056004", "hash": "1546279540348808226191426280339017982600682782567448803308393499565995436710989199120281085154028338732977293131397308549833343550702523976283983782478882", "id": "MD_1546279540348808226191426"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_1002908016019311459949548

10029080160193114599495482920762049110499392916947760243076327142246206522888056867417677725971105950625569120417464398182273443145076404155739367602244696

2025-04-16T15:43:22

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-156.348831

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[ [ -46.04920196533203, 3.675097942352295, 7.2559919357299805 ], [ 3.675097942352295, -33.83143615722656, -2.415734052658081 ], [ 7.2559919357299805, -2.415734052658081, -31.985193252563477 ] ]

true

null

2.088182

1.163958

null

CO_4249871432893661790849608

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[ [ 6.335236072540283, 0, 0 ], [ 0, 8.235807418823242, 0 ], [ 0, 0, 6.335236072540283 ] ]

[ [ 2.610719919204712, 0.6002950072288513, 0.7382529973983765 ], [ 0.7348729968070984, 0.81871497631073, 2.817548990249634 ], [ 5.926544189453125, 3.78658390045166, 4.151317119598389 ], [ 1.2638410329818726, 3.7306830883026123, 1.7501089572906494 ], [ 5.055730819702148, 8.097023010253906, 5.374060153961182 ], [ 0.1474979966878891, 6.044277191162109, 3.457637071609497 ], [ 0.9706270098686218, 5.900118827819824, 5.690493106842041 ], [ 1.668634057044983, 1.9168670177459717, 5.325444221496582 ], [ 2.5595688819885254, 6.4216132164001465, 1.8476459980010986 ], [ 2.3486080169677734, 7.545938968658447, 4.130749225616455 ], [ 2.7693169116973877, 4.70346212387085, 3.3751060962677 ], [ 5.2141900062561035, 4.48573112487793, 1.4214470386505127 ], [ 4.688137054443359, 1.859184980392456, 2.8044610023498535 ], [ 5.660569190979004, 2.0889270305633545, 0.6293230056762695 ], [ 3.7276790142059326, 5.532703876495361, 5.686145782470703 ], [ 5.335352897644043, 7.4225029945373535, 1.4821540117263794 ] ]

[ true, true, true ]

Mo16

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

16

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter2_0_mp-129_elastic_B222_dist03_2_2000_6" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7779/MD_2752402640170085491037779.json

null

{"materials-project-id": "mp-129", "temperature": 2000, "hash": "2752402640170085491037779625583173432485640205549257074432955249789210333243706007248538934342899300701005104319381149233012168703666164255726158527965535", "id": "MD_2752402640170085491037779"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_1000375253324231660192712

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2025-04-16T16:10:20

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-335.150269

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true

null

1.616191

0.92709

null

CO_7685199148285236562518186

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[ true, true, true ]

Mo32

Mo

A

[ "Mo" ]

[ 1 ]

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32

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T750_4_mp-1066523_elastic_B222_dist03_11_15" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/3732/MD_3822345200460885929033732.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_1002233368013050061710694

10022333680130500617106945097157913804580301886808162356204806803392572882487143907068480691684945296618332816096652170461882036128948245730596760071693401

2025-04-16T17:39:34

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-312.648499

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true

null

3.888312

2.054411

null

CO_1496677453279964845825685

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[ true, true, true ]

Mo31

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

31

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T3000_3_mp-8637_vacancies_Vac_0_10" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/2513/MD_6966233607090115772682513.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_1002186410113995045240116

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2025-04-16T18:21:17

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-76.673859

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true

null

1.362448

0.712987

null

CO_7478256183737364008429943

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[ true, true, true ]

Mo8

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42 ]

8

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T3000_7_sc_elastic_B222_dist03_2_3" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5202/MD_1086845055867124744315202.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_1002466106339063137946893

10024661063390631379468932615274979613267246073619310074722838413699692551112231788362060898232944754895507346087918871002883993076242581559785377214343740

2025-04-16T16:09:51

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-185.415176

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true

null

7.804804

4.78594

null

CO_4062875313460729867074120

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[ true, true, true ]

Mo32

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

32

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T750_3_mp-8637_elastic_B222_dist03_5_2" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/2513/MD_6966233607090115772682513.json

null

{"materials-project-id": "mp-8637", "hash": "6966233607090115772682513866328493864257802604788524296728866462601494288840305587996997246366084672544881309975060598897334822454883723648657276032455554", "id": "MD_6966233607090115772682513"}

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PO_1002484554415196617014809

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2025-04-16T21:56:50

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-160.300171

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true

null

1.956641

1.015524

null

CO_8913992405600066151347392

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[ true, true, true ]

Mo16

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

16

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T750_0_mp-129_elastic_B222_dist03_0_0" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6994/MD_1218455025909496628366994.json

null

{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}

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PO_4916645668844567714071909

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2025-04-16T20:42:26

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-328.912201

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true

null

2.047452

1.129227

null

CO_2135803694005613677613346

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[ true, true, true ]

Mo32

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

32

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T750_3_mp-8637_elastic_B222_dist03_7_4" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/2513/MD_6966233607090115772682513.json

null

{"materials-project-id": "mp-8637", "hash": "6966233607090115772682513866328493864257802604788524296728866462601494288840305587996997246366084672544881309975060598897334822454883723648657276032455554", "id": "MD_6966233607090115772682513"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_4917738252328542465799207

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2025-04-16T22:03:29

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-82.5541

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true

null

2.049543

1.423632

null

CO_1202295260281560095111194

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[ true, true, true ]

Mo8

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42 ]

8

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter2_7_sc_elastic_B222_dist03_9_2000_1" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/2169/MD_5038272108731326564792169.json

null

{"temperature": 2000, "hash": "5038272108731326564792169255289409101806296861397970431569880381208879553004280715011540754918172690659147781535715733200062875503570190465144527282590642", "id": "MD_5038272108731326564792169"}

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PO_4917821246528728862632153

4917821246528728862632153414762997513128567466757985569504129641913949554540100477024766974677855619790752945012122340162295988592190106897578311621011452

2025-04-16T18:11:11

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-169.085464

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true

null

3.436785

2.129147

null

CO_1235628868733782390710950

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[ true, true, true ]

Mo16

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

16

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T3000_0_mp-129_elastic_B222_dist03_7_18" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6994/MD_1218455025909496628366994.json

null

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PO_4919065915527765524873660

491906591552776552487366073512162863798767092560970492860332595434890368756192622620245350210917757804805366844783640499275166073800915890123308511381848

2025-04-16T21:51:00

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-309.178406

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true

null

2.871012

1.61646

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[ true, true, true ]

Mo32

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

32

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T3000_3_mp-8637_elastic_B222_dist03_4_2" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/2513/MD_6966233607090115772682513.json

null

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PO_4918995957254304620223687

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2025-04-16T16:29:51

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-312.481323

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true

null

3.797841

2.091882

null

CO_7286975956289478320028431

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[ true, true, true ]

Mo31

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

31

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T3000_3_mp-8637_vacancies_Vac_0_11" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/2513/MD_6966233607090115772682513.json

null

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PO_4918343903456955658249944

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2025-04-16T19:57:31

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-68.344864

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true

null

1.476193

0.786999

null

CO_9091447876254372414255806

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[ true, true, true ]

Mo7

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42 ]

7

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T750_6_mp-1056004_vacancies_Vac_0_7" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1426/MD_1546279540348808226191426.json

null

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PO_4902792897129588024450262

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2025-04-16T18:47:00

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-322.551483

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true

null

1.224406

0.663789

null

CO_1112929838385608572732709

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[ true, true, true ]

Mo31

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

31

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T750_3_mp-8637_vacancies_Vac_0_3" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/2513/MD_6966233607090115772682513.json

null

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PO_4934734849944221020836978

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2025-04-16T19:02:23

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-329.185791

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true

null

2.482656

1.147278

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CO_7827208219900127075886411

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[ true, true, true ]

Mo32

Mo

A

[ "Mo" ]

[ 1 ]

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32

1

0

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null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/2513/MD_6966233607090115772682513.json

null

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PO_4939290866252612964865205

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2025-04-16T16:33:14

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-326.099854

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true

null

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2.394965

null

CO_9555751463674621375382181

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[ true, true, true ]

Mo32

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

32

1

0

[ 0, 0, 0 ]

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null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/3732/MD_3822345200460885929033732.json

null

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PO_4924077031400222799335676

4924077031400222799335676394339127195307588608762837135585360425581455195841146709525919306191316043886096028315528887095915994419157518226537493229988106

2025-04-16T16:51:20

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-236.920471

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true

null

6.524878

3.977484

null

CO_2353561077008597939284155

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[ true, true, true ]

Mo32

Mo

A

[ "Mo" ]

[ 1 ]

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32

1

0

[ 0, 0, 0 ]

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null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/3732/MD_3822345200460885929033732.json

null

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PO_1004278008259444190886289

10042780082594441908862894185351905290077302066188147791435089029843497881511147137159120772084665620352318007261498920813607799978869349116370857118597929

2025-04-17T18:37:27

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-328.993408

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true

null

3.688662

1.787936

null

CO_1941293611880857181887772

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[ true, true, true ]

Mo32

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

32

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T3000_4_mp-1066523_elastic_B222_dist03_11_7" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/3732/MD_3822345200460885929033732.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_1004365822184279365253908

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2025-04-16T16:50:24

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-79.258896

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true

null

0.750519

0.649908

null

CO_5901423626800327251181850

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[ true, true, true ]

Mo8

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42 ]

8

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter1_7_sc_elastic_B222_dist03_10_0", "Mo_iter_all_Mo_iter0_T750_7_sc_elastic_B222_dist03_10_9" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5202/MD_1086845055867124744315202.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_1004795271932205553948062

10047952719322055539480620606377107535570973844150274270358602535336007002153953874791733872847325886298387735691833713511799067314844069635091497451488219

2025-04-16T16:32:22

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-83.062561

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[ [ -7.713615894317627, -0.605521023273468, -0.6253970265388489 ], [ -0.605521023273468, -10.146016120910645, -0.11801999807357788 ], [ -0.6253970265388489, -0.11801999807357788, -9.591987609863281 ] ]

true

null

1.716942

1.193734

null

CO_5218642878776574787450507

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[ true, true, true ]

Mo8

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42 ]

8

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T3000_7_sc_elastic_B222_dist03_11_12" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5202/MD_1086845055867124744315202.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_1004857168131823883043232

10048571681318238830432326741881802732649716977897284910963703233837610548493563431588101538124030616435495840035119541843283182799069989676529737012761516

2025-04-16T17:56:50

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-166.30751

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true

null

6.346657

2.935762

null

CO_6360344819202204468320258

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[ true, true, true ]

Mo16

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

16

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T3000_0_mp-129_elastic_B222_dist03_6_10" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6994/MD_1218455025909496628366994.json

null

{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_1004892277851613542006004

10048922778516135420060049631459583986561882997036734571519177347261909538230098263607175787594571961967975272803784790487410114359084814220165248581580142

2025-04-16T18:41:17

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

131.395889

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null

226.935059

226.934942

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CO_3888436912284457954826660

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[ true, true, true ]

Mo8

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42 ]

8

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter1_7_sc_elastic_B222_dist03_3_7", "Mo_iter_all_Mo_iter0_T750_7_sc_elastic_B222_dist03_3_7" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_1003586676774953203210956

10035866767749532032109569671359033372877113853134401446026596840412494291558438643037732175904926389409015667506755164143164860855689988207960156223734700

2025-04-17T17:35:57

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-131.85463

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true

null

4.750036

3.093203

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CO_5328363132073692990627585

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[ true, true, true ]

Mo16

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

16

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter2_0_mp-129_elastic_B222_dist03_5_2000_1" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7779/MD_2752402640170085491037779.json

null

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PO_1003637091366144198042483

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2025-04-16T21:13:40

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-160.887527

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true

null

1.395759

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null

CO_1296695075011062033637638

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Mo16

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

16

1

0

[ 0, 0, 0 ]

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null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6994/MD_1218455025909496628366994.json

null

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PO_1005459829731736925726545

10054598297317369257265451528547412144062446733815718273138275198418245073819268504039798601997060186487300924207777389141538812813482769612206321951933784

2025-04-16T20:04:47

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-82.83239

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true

null

1.789767

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null

CO_7635261130064094198679971

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Mo8

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42 ]

8

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T3000_7_sc_elastic_B222_dist03_7_13" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_1005898042824449422360074

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2025-04-16T17:49:49

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-171.881348

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true

null

0.917986

0.587931

null

CO_1228268133474594332427185

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[ true, true, true ]

Mo16

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

16

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T750_0_mp-129_elastic_B222_dist03_8_11" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6994/MD_1218455025909496628366994.json

null

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PO_1006349076043943622707524

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2025-04-16T18:26:51

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-31.205633

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true

null

35.08765

35.001983

null

CO_1274655111812980059983821

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[ true, true, true ]

Mo8

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42 ]

8

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter1_7_sc_elastic_B222_dist03_3_2" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_1006535869567464364151893

10065358695674643641518935413357356429861436353274546716454368237905117812622285834811518809537115578266131710544885569252522483915533645708854877318620168

2025-04-16T16:07:30

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-314.25296

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true

null

0.890606

0.438645

null

CO_7561467394318425298707307

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[ true, true, true ]

Mo32

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

32

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter1_4_mp-1066523_elastic_B222_dist03_2_3" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/3732/MD_3822345200460885929033732.json

null

{"materials-project-id": "mp-1066523", "hash": "3822345200460885929033732018831922989850783407511352836251855659212757348074927520673720814350514086619187073101426284816541128616508798286383136872140662", "id": "MD_3822345200460885929033732"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_4941620945296726035586385

4941620945296726035586385915952748348112730657862462821228062097616716328947292131604249334328495211989652947174794044103097333772901311257573824948140455

2025-04-16T18:11:21

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-82.110123

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true

null

2.786393

1.972502

null

CO_1092481106365924165910465

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[ true, true, true ]

Mo8

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42 ]

8

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T3000_6_mp-1056004_elastic_B222_dist03_11_6" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1426/MD_1546279540348808226191426.json

null

{"materials-project-id": "mp-1056004", "hash": "1546279540348808226191426280339017982600682782567448803308393499565995436710989199120281085154028338732977293131397308549833343550702523976283983782478882", "id": "MD_1546279540348808226191426"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_4941048214210935117765527

4941048214210935117765527303366954105837957888164923010220866386859591694871292540138067362599863125359492575757815100382221879838149400294966715813292664

2025-04-17T18:37:27

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-38.36763

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[ [ 262.88482666015625, 0.08248800039291382, -0.12950499355793 ], [ 0.08248800039291382, 71.98407745361328, 0.01730399951338768 ], [ -0.12950499355793, 0.01730399951338768, 68.57494354248047 ] ]

true

null

57.818625

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CO_1292474043893067345969224

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[ true, true, true ]

Mo8

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42 ]

8

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T750_6_mp-1056004_elastic_B222_dist03_1_18" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1426/MD_1546279540348808226191426.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_4940509382918300069813886

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2025-04-16T17:41:42

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-35.868977

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true

null

24.476912

23.187601

null

CO_2550163370376007204886552

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[ true, true, true ]

Mo8

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42 ]

8

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter1_6_mp-1056004_elastic_B222_dist03_3_2" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1426/MD_1546279540348808226191426.json

null

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PO_4947529748563778318639961

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2025-04-16T16:28:13

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-79.333015

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true

null

1.376825

0.745286

null

CO_5247842130047928628145111

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[ true, true, true ]

Mo8

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42 ]

8

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T750_7_sc_elastic_B222_dist03_8_14" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4947712582677143346079317

494771258267714334607931767668933164754306163332099985846019097490144463806709281334176381893438658498503830419440443971249206986177928336157152598612889

2025-04-16T20:19:02

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-329.358978

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true

null

2.430373

1.136707

null

CO_7699369125823442589505322

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[ true, true, true ]

Mo32

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

32

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T750_3_mp-8637_elastic_B222_dist03_11_18" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/2513/MD_6966233607090115772682513.json

null

{"materials-project-id": "mp-8637", "hash": "6966233607090115772682513866328493864257802604788524296728866462601494288840305587996997246366084672544881309975060598897334822454883723648657276032455554", "id": "MD_6966233607090115772682513"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_4949483651907499770101641

4949483651907499770101641753074306857740069467373727142274967208325031806078815465214878321721246893532567596016623004338848708524288362026036913727823578

2025-04-16T16:07:25

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-151.729904

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true

null

22.686094

20.190858

null

CO_5563787183455239893325100

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[ true, true, true ]

Mo32

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

32

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T750_4_mp-1066523_elastic_B222_dist03_3_4" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/3732/MD_3822345200460885929033732.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_4949521331991695091729028

4949521331991695091729028337853304283042021205677134672305774392639162050601533492681562001720141354880669156951655929491986881891616318157703308878947668

2025-04-16T21:04:14

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-76.306374

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true

null

1.4154

0.838367

null

CO_3308610004288298006496779

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[ true, true, true ]

Mo8

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42 ]

8

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T3000_7_sc_elastic_B222_dist03_4_4" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5202/MD_1086845055867124744315202.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_4964585219713689094233274

496458521971368909423327418787298305997779416681300181246509455429716300108466316803298481305535024758837972120758573776521612515246457079865350940498923

2025-04-16T21:43:16

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-323.753204

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true

null

3.985887

2.894338

null

CO_1384691717026588552502004

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[ true, true, true ]

Mo32

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

32

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter1_4_mp-1066523_elastic_B222_dist03_7_2" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/3732/MD_3822345200460885929033732.json

null

{"materials-project-id": "mp-1066523", "hash": "3822345200460885929033732018831922989850783407511352836251855659212757348074927520673720814350514086619187073101426284816541128616508798286383136872140662", "id": "MD_3822345200460885929033732"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_4957676876287792194368502

4957676876287792194368502072038464057502952270407645914659577972144579604734468086894141250043946805335024342198016321198889171116148224936644030804035626

2025-04-16T17:47:40

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-311.396393

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true

null

2.456923

1.161324

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CO_9481159787755512359970407

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[ true, true, true ]

Mo32

Mo

A

[ "Mo" ]

[ 1 ]

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32

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T3000_4_mp-1066523_elastic_B222_dist03_0_12" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/3732/MD_3822345200460885929033732.json

null

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PO_4959757266515663709861479

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2025-04-16T18:20:07

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-325.071747

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true

null

3.945514

2.62331

null

CO_2601337540621727679411682

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[ true, true, true ]

Mo32

Mo

A

[ "Mo" ]

[ 1 ]

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32

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter1_4_mp-1066523_elastic_B222_dist03_7_7" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/3732/MD_3822345200460885929033732.json

null

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PO_4959041296031934762567957

4959041296031934762567957714129861928848287091713353145149062863313540762274467523402125426555699890047391849365299983615422013128825068770848215187096505

2025-04-16T22:04:30

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-166.943909

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true

null

3.815069

2.109002

null

CO_1082144522803421295811758

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[ true, true, true ]

Mo16

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

16

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter2_0_mp-129_elastic_B222_dist03_9_2000_2" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7779/MD_2752402640170085491037779.json

null

{"materials-project-id": "mp-129", "temperature": 2000, "hash": "2752402640170085491037779625583173432485640205549257074432955249789210333243706007248538934342899300701005104319381149233012168703666164255726158527965535", "id": "MD_2752402640170085491037779"}

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PO_4965992375818337399999126

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2025-04-16T19:02:16

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-166.574005

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true

null

6.030004

2.716139

null

CO_3199934017529729314632916

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[ true, true, true ]

Mo16

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

16

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T3000_0_mp-129_elastic_B222_dist03_6_15" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6994/MD_1218455025909496628366994.json

null

{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_4967115563537984931834704

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2025-04-16T17:02:50

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-48.50272

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true

null

31.906912

16.780782

null

CO_7813264382204750937833898

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[ true, true, true ]

Mo8

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42 ]

8

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T750_6_mp-1056004_elastic_B222_dist03_1_12" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1426/MD_1546279540348808226191426.json

null

{"materials-project-id": "mp-1056004", "hash": "1546279540348808226191426280339017982600682782567448803308393499565995436710989199120281085154028338732977293131397308549833343550702523976283983782478882", "id": "MD_1546279540348808226191426"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_4961356187761875676808452

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2025-04-16T16:52:26

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-105.303154

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true

null

7.456833

4.201077

null

CO_1190259566195862647150086

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[ true, true, true ]

Mo17

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

17

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T3000_0_mp-129_interstitials_BCC2_db100_4" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6994/MD_1218455025909496628366994.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_4970336948252188654156744

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2025-04-16T15:43:58

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-317.321899

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true

null

1.286538

0.602138

null

CO_1045671492761421871296752

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[ true, true, true ]

Mo32

Mo

A

[ "Mo" ]

[ 1 ]

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32

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T750_4_mp-1066523_elastic_B222_dist03_2_1" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/3732/MD_3822345200460885929033732.json

null

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PO_4972578540654850411228638

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2025-04-16T21:30:02

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-326.95282

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true

null

4.113758

2.061246

null

CO_7056570080909913730948607

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[ true, true, true ]

Mo32

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

32

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T3000_4_mp-1066523_elastic_B222_dist03_11_8" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/3732/MD_3822345200460885929033732.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_4975459377887927522498805

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2025-04-16T21:37:17

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-65.101395

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true

null

4.902438

3.510599

null

CO_1478509404655619503933500

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[ true, true, true ]

Mo8

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42 ]

8

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T3000_7_sc_elastic_B222_dist03_1_12" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5202/MD_1086845055867124744315202.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_1007464304049783954130219

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2025-04-16T16:25:26

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-75.383118

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true

null

1.713017

1.019834

null

CO_3759298496378695971788632

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[ true, true, true ]

Mo8

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42 ]

8

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T750_6_mp-1056004_elastic_B222_dist03_4_15" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1426/MD_1546279540348808226191426.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_1009017985917427822326515

10090179859174278223265151251225673358852229182941110678539834889151897758920349775608509043617344069522015467682499279627433018053054325330080285080591011

2025-04-16T21:12:08

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-321.911499

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true

null

2.697926

1.465653

null

CO_3668514766864298065561616

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[ true, true, true ]

Mo32

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

32

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T3000_4_mp-1066523_elastic_B222_dist03_4_11" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/3732/MD_3822345200460885929033732.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_1009649497123380004713600

10096494971233800047136006444409982026562113626338743360781477040453926861439340959063587806700982510742986961055649066741667812576049315765011105661279791

2025-04-16T17:55:11

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-109.740387

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true

null

4.268744

2.814491

null

CO_1925946456345911065385408

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[ [ 5.196361064910889, 5.20265007019043, 5.209471225738525 ], [ 1.6895560026168823, 1.6886459589004517, 1.6979659795761108 ], [ 2.7863190174102783, 5.479915142059326, 5.481276988983154 ], [ 4.1054887771606445, 1.4065779447555542, 1.4151610136032104 ], [ 5.480679988861084, 2.7801098823547363, 5.492012023925781 ], [ 1.4089239835739136, 4.1199140548706055, 1.415297031402588 ], [ 2.80705189704895, 2.7988829612731934, 5.45330810546875 ], [ 4.094214916229248, 4.094103813171387, 1.4564570188522339 ], [ 5.491504192352295, 5.498233795166016, 2.7846078872680664 ], [ 1.4232670068740845, 1.425847053527832, 4.120060920715332 ], [ 2.816107988357544, 5.453493118286133, 2.8020150661468506 ], [ 4.087646961212158, 1.4467339515686035, 4.091811180114746 ], [ 5.4531779289245605, 2.8021240234375, 2.8011200428009033 ], [ 1.454355001449585, 4.102997779846191, 4.095425128936768 ], [ 2.8632988929748535, 2.8813529014587402, 2.8698649406433105 ], [ 4.041557788848877, 4.020287036895752, 4.0291619300842285 ], [ 0.6904870271682739, 0.6881309747695923, 0.6749849915504456 ] ]

[ true, true, true ]

Mo17

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

17

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T750_0_mp-129_interstitials_BCC2_crowdion_16" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6994/MD_1218455025909496628366994.json

null

{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_4990976565145879552163608

4990976565145879552163608561393727559900218141626367973253962959746558212486043463194661583835526386823757586751800446513551067580837352344796659019008966

2025-04-16T21:40:11

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-79.28701

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true

null

1.123279

0.747417

null

CO_3309705900747276885446634

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[ true, true, true ]

Mo8

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42 ]

8

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T750_7_sc_elastic_B222_dist03_7_5" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5202/MD_1086845055867124744315202.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_4990079517871956170886738

4990079517871956170886738413834089576428450392109472285350301667026839050518792418362652781185724588488804602963667988056195155980471763579422367008675097

2025-04-16T16:08:27

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-83.289452

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[ [ -7.995725154876709, 0.5792970061302185, -0.338128000497818 ], [ 0.5792970061302185, -16.155332565307617, 3.9469480514526367 ], [ -0.338128000497818, 3.9469480514526367, -10.314690589904785 ] ]

true

null

1.764102

0.845188

null

CO_4469308750026390355137262

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[ [ 5.163496017456055, 0.5362989902496338, 4.960241794586182 ], [ 1.2087030410766602, 5.11390495300293, 3.80049204826355 ], [ 5.002900123596191, 3.0498270988464355, 5.636608123779297 ], [ 4.237573146820068, 2.529392957687378, 2.934079885482788 ], [ 2.6056439876556396, 4.84137487411499, 6.358335018157959 ], [ 3.7375130653381348, 5.00425386428833, 3.7266108989715576 ], [ 2.2770121097564697, 2.352442979812622, 5.475887775421143 ], [ 1.6990100145339966, 2.5043540000915527, 2.8936970233917236 ] ]

[ true, true, true ]

Mo8

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42 ]

8

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T3000_7_sc_elastic_B222_dist03_8_5" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5202/MD_1086845055867124744315202.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_4993793417955884635270313

499379341795588463527031384590230230918941456384307953750967744074056898967224998053638372175563510014163810555613766352711790872646986232181964861944909

2025-04-17T18:37:27

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-83.34024

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[ [ -8.324627876281738, -0.9458439946174622, -1.9532220363616943 ], [ -0.9458439946174622, -11.671396255493164, -0.9335989952087402 ], [ -1.9532220363616943, -0.9335989952087402, -12.231498718261719 ] ]

true

null

1.615313

0.843577

null

CO_8506126664505580179273606

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[ true, true, true ]

Mo8

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42 ]

8

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T3000_7_sc_elastic_B222_dist03_10_8" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4976037867062511758835710

497603786706251175883571004634327881702902764800416095381017186970333627796953774401362448366552436583349528353287962133147784573060704998961669040949669

2025-04-16T18:32:22

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-155.692245

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true

null

2.334768

1.424307

null

CO_1674582406194243415546439

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[ true, true, true ]

Mo16

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

16

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T3000_0_mp-129_elastic_B222_dist03_4_5" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6994/MD_1218455025909496628366994.json

null

{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_4976411235279364667697559

4976411235279364667697559936173043361675525602930866524629125586610131901412228493903962461921213317811311776087130972011993117986607361529917084171951555

2025-04-16T18:54:19

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-109.611229

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true

null

4.630921

1.944989

null

CO_1054414263217102517053471

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[ true, true, true ]

Mo17

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

17

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T750_0_mp-129_interstitials_BCC2_interOh_8" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6994/MD_1218455025909496628366994.json

null

{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_4973539185882040459216659

4973539185882040459216659052973858288972765013162886152255725522992507169342801752007717061795677437245994573429162288397010833286080520648097586733952689

2025-04-16T21:43:25

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-49.323963

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[ [ 51.514610290527344, 0.0001500000071246177, -0.0123070003464818 ], [ 0.0001500000071246177, 51.51523971557617, 0.022173000499606133 ], [ -0.0123070003464818, 0.022173000499606133, 192.86868286132812 ] ]

true

null

1.234745

1.231399

null

CO_1227781496826851856428282

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[ true, true, true ]

Mo8

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42 ]

8

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T750_7_sc_elastic_B222_dist03_5_7" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5202/MD_1086845055867124744315202.json

null

{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_4974748733114517965123952

4974748733114517965123952680999312816869231272902014154086607127763177240581225828608766077089431506295617064571446934344853472832448691183833361107056256

2025-04-16T18:31:03

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-127.019012

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[ [ 197.4955291748047, -0.095769003033638, -0.18320399522781372 ], [ -0.095769003033638, 197.17364501953125, -0.4887300133705139 ], [ -0.18320399522781372, -0.4887300133705139, 237.38880920410156 ] ]

true

null

5.630102

3.324015

null

CO_4652304942541093773400837

4652304942541093773400837534052465203092905032575630725060529080467615526464381317569886842900999159576236776142639501659532629128608475927238417260560986

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[ true, true, true ]

Mo16

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

16

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T3000_0_mp-129_elastic_B222_dist03_5_8" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6994/MD_1218455025909496628366994.json

null

{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_4984034250196958313450628

4984034250196958313450628094042045616981585265895049842387087917528037837890636408811357718723084277149421489117854591610304573398671627142770756606366996

2025-04-16T20:26:39

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-82.12606

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true

null

2.488842

1.997339

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[ true, true, true ]

Mo8

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42 ]

8

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T3000_6_mp-1056004_elastic_B222_dist03_11_3" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1426/MD_1546279540348808226191426.json

null

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PO_4438537536809291835670256

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2025-04-16T16:46:57

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-74.156845

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true

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[ true, true, true ]

Mo8

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42 ]

8

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T750_7_sc_elastic_B222_dist03_4_9" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_4438810281227294624204718

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2025-04-16T17:58:24

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-75.6203

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true

null

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[ true, true, true ]

Mo8

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42 ]

8

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T750_6_mp-1056004_elastic_B222_dist03_4_18" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1426/MD_1546279540348808226191426.json

null

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PO_4435425881776581718930392

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2025-04-16T18:45:06

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-322.062653

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true

null

2.633625

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null

CO_8333493955332763894081552

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[ true, true, true ]

Mo32

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

32

1

0

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null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/3732/MD_3822345200460885929033732.json

null

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PO_1010360108879963228039841

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2025-04-16T21:22:14

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-79.4972

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true

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Mo8

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42 ]

8

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T750_7_sc_elastic_B222_dist03_11_6" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_1010507529834962595017005

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2025-04-16T18:01:59

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-127.401825

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CO_1468904134090823880845053

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[ true, true, true ]

Mo16

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

16

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T750_0_mp-129_elastic_B222_dist03_1_17" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6994/MD_1218455025909496628366994.json

null

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PO_1012438312428538127838622

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2025-04-16T16:49:30

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-322.018524

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null

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Mo32

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

32

1

0

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[ "Mo_iter_all_Mo_iter0_T3000_4_mp-1066523_elastic_B222_dist03_4_1" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/3732/MD_3822345200460885929033732.json

null

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PO_1012529973513295630918201

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2025-04-16T19:02:16

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-328.540192

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Mo32

Mo

A

[ "Mo" ]

[ 1 ]

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32

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T750_3_mp-8637_elastic_B222_dist03_8_19" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/2513/MD_6966233607090115772682513.json

null

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PO_1012518773226319495636782

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2025-04-16T18:44:29

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-83.29792

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true

null

2.034063

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null

CO_8250674826960663802123010

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[ true, true, true ]

Mo8

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42 ]

8

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter2_6_mp-1056004_elastic_B222_dist03_8_2000_1" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5398/MD_1046169666361240662445398.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_1012776992427263713674491

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2025-04-16T20:38:45

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-60.278866

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true

null

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CO_6059963436599693215248981

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[ true, true, true ]

Mo8

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42 ]

8

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T3000_7_sc_elastic_B222_dist03_1_11" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_1011795410017255015044721

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2025-04-16T20:27:55

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-70.55928

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true

null

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CO_7562966632072278407284475

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[ true, true, true ]

Mo8

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42 ]

8

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T3000_6_mp-1056004_elastic_B222_dist03_3_2" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1426/MD_1546279540348808226191426.json

null

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PO_1011857832166138632902757

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2025-04-16T17:54:49

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-282.6539

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9.063193

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CO_1272727388876824924885986

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[ true, true, true ]

Mo32

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

32

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T3000_3_mp-8637_elastic_B222_dist03_5_0" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/2513/MD_6966233607090115772682513.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_1011931167280485839364579

10119311672804858393645792133706132726077598223877895293746800709607855241925245240295130214159663566890983900124452584744606243688968960476408535044609180

2025-04-16T21:56:50

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-66.840622

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true

null

2.045585

0.805036

null

CO_4190939921987298352531019

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[ true, true, true ]

Mo7

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42 ]

7

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T750_7_sc_vacancies_Vac_0_0" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5202/MD_1086845055867124744315202.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_1012121737232872862078063

10121217372328728620780638130644542386000765163143062205656040209245257762530650246180506955126071994868137904334842843661408488206016245443513114566957462

2025-04-16T17:19:02

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-127.410049

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true

null

0.790531

0.433135

null

CO_9099306537170073149553832

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[ true, true, true ]

Mo16

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

16

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T750_0_mp-129_elastic_B222_dist03_3_17" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6994/MD_1218455025909496628366994.json

null

{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_1011061403619410405904649

10110614036194104059046499526561820991934252900743709184205675934182250743911497861413289023233987707184441944828597658307929036225773352994182253201624107

2025-04-16T21:21:56

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-328.718994

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true

null

1.950447

1.165664

null

CO_7250161143173141455779007

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[ true, true, true ]

Mo32

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

32

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T750_3_mp-8637_elastic_B222_dist03_8_8" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/2513/MD_6966233607090115772682513.json

null

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PO_1011176420194306112881825

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2025-04-16T16:07:11

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-310.338226

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true

null

3.488048

1.403677

null

CO_1128467221441059556530676

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[ true, true, true ]

Mo32

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

32

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T3000_3_mp-8637_elastic_B222_dist03_0_16" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/2513/MD_6966233607090115772682513.json

null

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PO_4443428749608732298885287

4443428749608732298885287493208760494533724933535612923822169748451209697414058607977141472128424293574969165646344638056851329439509245730027579650798409

2025-04-17T18:48:22

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-151.254562

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true

null

3.16536

1.879509

null

CO_2169640673723904136139977

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[ true, true, true ]

Mo15

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

15

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T3000_0_mp-129_vacancies_Vac_0_17" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6994/MD_1218455025909496628366994.json

null

{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_4445145745596846123364406

4445145745596846123364406598225550177743999961188897272230210752693020368825234516154008664209265620067422296558305564019675311731408188376231412718112065

2025-04-16T20:08:38

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-75.818192

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true

null

1.784285

1.051291

null

CO_6509654997535445721634069

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[ true, true, true ]

Mo8

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42 ]

8

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter2_7_sc_elastic_B222_dist03_0_2000_1" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/2169/MD_5038272108731326564792169.json

null

{"temperature": 2000, "hash": "5038272108731326564792169255289409101806296861397970431569880381208879553004280715011540754918172690659147781535715733200062875503570190465144527282590642", "id": "MD_5038272108731326564792169"}

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PO_4447642303513479243020559

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2025-04-16T17:26:47

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-328.721436

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true

null

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null

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[ true, true, true ]

Mo32

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

32

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T750_3_mp-8637_elastic_B222_dist03_6_17" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/2513/MD_6966233607090115772682513.json

null

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PO_4447857057268361181080024

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2025-04-16T18:09:08

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-69.831657

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true

null

2.123212

1.303244

null

CO_6494728241980934961280187

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[ true, true, true ]

Mo7

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42 ]

7

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T3000_6_mp-1056004_vacancies_Vac_0_8" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1426/MD_1546279540348808226191426.json

null

{"materials-project-id": "mp-1056004", "hash": "1546279540348808226191426280339017982600682782567448803308393499565995436710989199120281085154028338732977293131397308549833343550702523976283983782478882", "id": "MD_1546279540348808226191426"}

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PO_4448436834743623746409343

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2025-04-17T18:37:27

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-323.803925

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true

null

5.515534

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[ true, true, true ]

Mo32

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

32

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T3000_3_mp-8637_elastic_B222_dist03_11_10" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/2513/MD_6966233607090115772682513.json

null

{"materials-project-id": "mp-8637", "hash": "6966233607090115772682513866328493864257802604788524296728866462601494288840305587996997246366084672544881309975060598897334822454883723648657276032455554", "id": "MD_6966233607090115772682513"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_4469592890893444194233348

4469592890893444194233348720482782761608939719400888523756159620074668428115022474508370223006051497456256227641591840817279122037033391985237393520920335

2025-04-16T21:13:40

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-155.864868

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null

2.655324

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CO_1277959691762061184320339

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[ true, true, true ]

Mo16

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

16

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter2_0_mp-129_elastic_B222_dist03_4_2000_2" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/7779/MD_2752402640170085491037779.json

null

{"materials-project-id": "mp-129", "temperature": 2000, "hash": "2752402640170085491037779625583173432485640205549257074432955249789210333243706007248538934342899300701005104319381149233012168703666164255726158527965535", "id": "MD_2752402640170085491037779"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_4470235197313702075990003

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2025-04-16T16:54:34

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-106.722565

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true

null

10.302722

4.772233

null

CO_8236723018626495928099579

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[ true, true, true ]

Mo17

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

17

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T3000_0_mp-129_interstitials_BCC2_interOh_17" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6994/MD_1218455025909496628366994.json

null

{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_4454781396319904372112311

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2025-04-16T18:29:46

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-75.383232

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true

null

1.760036

1.038892

null

CO_5358165042926910562187930

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[ true, true, true ]

Mo8

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42 ]

8

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T750_6_mp-1056004_elastic_B222_dist03_4_12" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1426/MD_1546279540348808226191426.json

null

{"materials-project-id": "mp-1056004", "hash": "1546279540348808226191426280339017982600682782567448803308393499565995436710989199120281085154028338732977293131397308549833343550702523976283983782478882", "id": "MD_1546279540348808226191426"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_4458030429842291119364959

4458030429842291119364959476194869859518829047139827632087075205960484819417094163156313861394366026290837992415474890906520614530700274148811495658458726

2025-04-16T21:43:25

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-157.046814

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true

null

2.283751

0.899435

null

CO_7041781201212313671581026

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[ true, true, true ]

Mo16

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

16

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T3000_0_mp-129_elastic_B222_dist03_2_19" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6994/MD_1218455025909496628366994.json

null

{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_4455793031295786760478596

4455793031295786760478596959612650909731858560340164296978530457260638278418312625913053392261932006925744432417998564367838679171130957741327842180883009

2025-04-16T20:19:02

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-107.721123

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[ [ 316.936767578125, 2.5494649410247803, 7.696920871734619 ], [ 2.5494649410247803, 320.2839050292969, 7.063690185546875 ], [ 7.696920871734619, 7.063689231872559, 323.4542541503906 ] ]

true

null

7.649712

3.336309

null

CO_4801868002071408436092367

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[ [ 5.519999980926514, 0, 0 ], [ 0, 5.519999980926514, 0 ], [ 0, 0, 5.519999980926514 ] ]

[ [ 1.7238320112228394, 1.581470012664795, 1.6527830362319946 ], [ 2.6334240436553955, 5.4027791023254395, 5.4654951095581055 ], [ 3.921783924102783, 1.386546015739441, 1.328179955482483 ], [ 5.486990928649902, 2.8018550872802734, 5.431468963623047 ], [ 1.3600070476531982, 4.024525165557861, 1.3640979528427124 ], [ 2.693687915802002, 2.7884819507598877, 5.393898010253906 ], [ 4.1379170417785645, 4.044554233551025, 1.3490079641342163 ], [ 0.10413599759340286, 5.35286283493042, 2.865514039993286 ], [ 1.3929380178451538, 1.4097989797592163, 4.161954879760742 ], [ 2.8952689170837402, 0.03410600125789642, 2.7847540378570557 ], [ 4.099918842315674, 1.5711430311203003, 4.02231502532959 ], [ 5.412150859832764, 2.6301159858703613, 2.622102975845337 ], [ 1.4122060537338257, 3.990173101425171, 3.994858980178833 ], [ 2.7813239097595215, 2.8449389934539795, 2.764259099960327 ], [ 3.971101999282837, 4.004577159881592, 3.9650509357452393 ], [ 0.2777459919452667, 0.5106350183486938, 1.0280439853668213 ], [ 5.375566005706787, 5.301438808441162, 5.0062150955200195 ] ]

[ true, true, true ]

Mo17

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

17

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T3000_0_mp-129_interstitials_BCC2_db110_17" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6994/MD_1218455025909496628366994.json

null

{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_1013467494966830829844565

10134674949668308298445650032621139400242868681637140802715606368869239445404093499846227017917154631266519124523487012235093640217621386207714163399416579

2025-04-16T16:03:23

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-74.961868

[ [ 0.4163559079170227, 0.18474671244621277, -0.04181652143597603 ], [ 0.15385809540748596, 0.029144879430532455, -0.10549493879079819 ], [ -0.0989130362868309, -0.27511659264564514, 0.10519521683454514 ], [ 0.015287029556930065, -0.24320492148399353, 0.06065208837389946 ], [ 0.044322509318590164, 0.3037061393260956, -0.050407908856868744 ], [ 0.037199631333351135, -0.02763950079679489, -0.09347882866859436 ], [ -0.4870804250240326, 0.0007336600101552904, 0.08503766357898712 ], [ -0.08106783032417297, 0.027725640684366226, 0.04031205177307129 ] ]

[ [ -19.6455078125, 0.004530000034719706, 0.06185299903154373 ], [ 0.004530000034719706, -24.195404052734375, 0.14568200707435608 ], [ 0.06185299903154373, 0.14568200707435608, -19.751310348510742 ] ]

true

null

0.494448

0.276571

null

CO_8028466929768954072253618

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[ [ 2.790102005004883, -6.282376766204834, 0 ], [ 2.790102005004883, 6.282376766204834, 0 ], [ 0, 0, 5.058008193969727 ] ]

[ [ 2.792994976043701, -6.266225814819336, 1.2425800561904907 ], [ 0.03917799890041351, -0.03212599828839302, 3.792167901992798 ], [ 1.3547999858856201, 2.4512100219726562, 1.2855950593948364 ], [ 1.387948989868164, 2.430316925048828, 3.808903932571411 ], [ 1.4067599773406982, -2.4441521167755127, 1.252289056777954 ], [ 1.4246519804000854, -2.392029047012329, 3.7749691009521484 ], [ 2.799631118774414, 0.006087000016123056, 1.2665640115737915 ], [ 2.7445449829101562, -0.035461001098155975, 3.8089630603790283 ] ]

[ true, true, true ]

Mo8

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42 ]

8

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T750_6_mp-1056004_elastic_B222_dist03_2_13" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1426/MD_1546279540348808226191426.json

null

{"materials-project-id": "mp-1056004", "hash": "1546279540348808226191426280339017982600682782567448803308393499565995436710989199120281085154028338732977293131397308549833343550702523976283983782478882", "id": "MD_1546279540348808226191426"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_1013901689789957936056705

10139016897899579360567058601494925469887786685634648034298096176863397642725310513365315233888769793053720597812509985266627335082520163683045361060163308

2025-04-16T21:56:50

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-82.387245

[ [ -0.726081371307373, 0.49277418851852417, -0.9617303609848022 ], [ 0.7374374866485596, -0.1171141192317009, 1.0843801498413086 ], [ -0.46867749094963074, -2.1006486415863037, -0.6290472149848938 ], [ -0.7199431657791138, 0.7576496601104736, -0.10527002811431885 ], [ 0.3417623043060303, -0.6419012546539307, -0.26277586817741394 ], [ 0.44047537446022034, 2.392320156097412, 0.6656434535980225 ], [ 0.49891430139541626, -0.003917810041457415, -0.6021401882171631 ], [ -0.1038607507944107, -0.7789878249168396, 0.8109337687492371 ] ]

[ [ -5.04345178604126, 0.7239599823951721, -1.5803309679031372 ], [ 0.7239599823951721, -0.9607639908790588, 0.513725996017456 ], [ -1.5803309679031372, 0.513725996017456, -3.6704699993133545 ] ]

true

null

2.521963

1.389714

null

CO_7675753251869546024116381

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[ [ 2.790102005004883, -4.8325982093811035, 0 ], [ 2.790102005004883, 4.8325982093811035, 0 ], [ 1.5174020528793335, 0, 5.058008193969727 ] ]

[ [ 5.315365791320801, 0.18611200153827667, 1.2275090217590332 ], [ 5.839019775390625, -0.21584300696849823, 3.6231119632720947 ], [ 4.014856815338135, -1.830335021018982, 1.9814610481262207 ], [ 4.943492889404297, -2.764090061187744, 4.4470109939575195 ], [ 3.652630090713501, 2.7418620586395264, 0.6023889780044556 ], [ 4.394546031951904, 1.789821982383728, 3.108103036880493 ], [ 2.2846529483795166, 0.3989120125770569, 1.4967960119247437 ], [ 3.036659002304077, -0.30643999576568604, 3.7456510066986084 ] ]

[ true, true, true ]

Mo8

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42 ]

8

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T3000_6_mp-1056004_elastic_B222_dist03_10_14" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1426/MD_1546279540348808226191426.json

null

{"materials-project-id": "mp-1056004", "hash": "1546279540348808226191426280339017982600682782567448803308393499565995436710989199120281085154028338732977293131397308549833343550702523976283983782478882", "id": "MD_1546279540348808226191426"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_1013915542573036001151623

10139155425730360011516233456647287547566807297506537066858335132432137951819631993901960898128361818743574599831913474860153204242774072457936647909051305

2025-04-16T17:06:11

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-150.659241

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[ [ 9.863697052001953, -2.545154094696045, 0.8393890261650085 ], [ -2.545154094696045, -1.5706379413604736, -5.258267879486084 ], [ 0.8393890261650085, -5.258267879486084, 19.721553802490234 ] ]

true

null

3.723355

1.945643

null

CO_4014273579991868300113289

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[ [ 6.335236072540283, 0, 0 ], [ 0, 6.335236072540283, 0 ], [ 0, 0, 6.335236072540283 ] ]

[ [ 6.157348155975342, 6.125551223754883, 3.236433982849121 ], [ 0.2842029929161072, 2.9069619178771973, 5.861018180847168 ], [ 6.118916034698486, 3.1326711177825928, 3.486248016357422 ], [ 3.0403048992156982, 0.5744500160217285, 0.295428991317749 ], [ 3.103468894958496, 6.217635154724121, 2.9316909313201904 ], [ 3.639331102371216, 3.6040120124816895, 6.11057710647583 ], [ 3.188934087753296, 3.0590219497680664, 3.375473976135254 ], [ 1.2252039909362793, 0.7449790239334106, 1.3610199689865112 ], [ 1.7130529880523682, 1.205849051475525, 4.414544105529785 ], [ 1.6983510255813599, 4.072885036468506, 1.9882709980010986 ], [ 1.7865500450134277, 4.864593029022217, 5.21091890335083 ], [ 4.720929145812988, 2.1310510635375977, 1.5504200458526611 ], [ 4.303338050842285, 1.5965670347213745, 4.919546127319336 ], [ 5.091117858886719, 5.336085796356201, 1.320220947265625 ], [ 5.275318145751953, 5.727512836456299, 5.508030891418457 ] ]

[ true, true, true ]

Mo15

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

15

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T3000_0_mp-129_vacancies_Vac_0_15" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6994/MD_1218455025909496628366994.json

null

{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_1014018332197716030019927

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2025-04-16T18:22:48

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-55.267818

[ [ 9.933125495910645, -0.1432538777589798, 0.03363414853811264 ], [ 9.620206832885742, 0.07949574291706085, -0.12609486281871796 ], [ 0.01979975961148739, -10.454659461975098, 0.06676451116800308 ], [ -0.09078755974769592, -10.364762306213379, 0.08420304208993912 ], [ 0.09593845158815384, 10.514482498168945, -0.07169803977012634 ], [ 0.0021001698914915323, 9.953514099121094, -0.045322779566049576 ], [ -10.06597900390625, 0.1419484168291092, 0.07892808318138123 ], [ -9.514404296875, 0.2731918692588806, -0.020410850644111633 ] ]

[ [ 125.15791320800781, 0.25265398621559143, 0.08305399864912033 ], [ 0.25265398621559143, 105.52570343017578, -0.015130000188946724 ], [ 0.08305399864912033, -0.015130000188946724, 68.03622436523438 ] ]

true

null

10.515165

10.053799

null

CO_8182153415739576051026495

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[ [ 2.790102005004883, -3.3828189373016357, 0 ], [ 2.790102005004883, 3.3828189373016357, 0 ], [ 0, 0, 5.058008193969727 ] ]

[ [ 0.15411600470542908, 0.003123000031337142, 1.2582000494003296 ], [ 0.1606689989566803, -0.009506000205874443, 3.792026996612549 ], [ 4.175120830535889, -1.1179300546646118, 1.2715929746627808 ], [ 4.182545185089111, -1.119918942451477, 3.7989799976348877 ], [ 4.189070224761963, 1.1205329895019531, 1.2600990533828735 ], [ 4.192928791046143, 1.1280980110168457, 3.7874109745025635 ], [ 2.6371030807495117, 0.003737000050023198, 1.2657849788665771 ], [ 2.6292619705200195, -0.00813599955290556, 3.797938108444214 ] ]

[ true, true, true ]

Mo8

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42 ]

8

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T750_6_mp-1056004_elastic_B222_dist03_3_19" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1426/MD_1546279540348808226191426.json

null

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PO_1014196776818745378489255

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2025-04-16T16:09:52

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-77.259415

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null

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Mo8

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42 ]

8

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T3000_6_mp-1056004_elastic_B222_dist03_4_13" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1426/MD_1546279540348808226191426.json

null

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PO_1051474555354264834008434

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2025-04-16T21:12:08

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-143.929062

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true

null

18.460505

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CO_9479017127892808049419826

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Mo32

Mo

A

[ "Mo" ]

[ 1 ]

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32

1

0

[ 0, 0, 0 ]

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null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/2513/MD_6966233607090115772682513.json

null

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PO_1051487138100350346515467

10514871381003503465154674241149850786308856707621757224099965234789621017237395810121653410272889087264777246491787350697349764579899643800289008302709865

2025-04-16T16:06:55

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-82.179543

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true

null

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[ true, true, true ]

Mo8

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42 ]

8

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T3000_7_sc_elastic_B222_dist03_9_3" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5202/MD_1086845055867124744315202.json

null

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PO_1014728169261301614019257

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2025-04-16T21:30:02

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-160.469803

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true

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CO_1230523835626152104989300

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[ true, true, true ]

Mo16

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

16

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T750_0_mp-129_elastic_B222_dist03_2_7" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6994/MD_1218455025909496628366994.json

null

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PO_1014717671222864920756889

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2025-04-16T18:33:37

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-183.966049

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true

null

17.169059

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CO_6033881646167419030346847

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[ true, true, true ]

Mo32

Mo

A

[ "Mo" ]

[ 1 ]

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32

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T750_4_mp-1066523_elastic_B222_dist03_3_8" ]

null

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data/MD/3732/MD_3822345200460885929033732.json

null

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PO_1051140970092995313154738

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2025-04-16T17:55:11

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-58.19698

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true

null

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null

CO_1319101466624986783181937

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[ true, true, true ]

Mo8

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42 ]

8

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T750_6_mp-1056004_elastic_B222_dist03_3_16" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/1426/MD_1546279540348808226191426.json

null

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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_1051856364807076844955823

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2025-04-16T16:51:20

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-79.332733

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true

null

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[ true, true, true ]

Mo8

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42 ]

8

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter1_7_sc_elastic_B222_dist03_11_6", "Mo_iter_all_Mo_iter0_T750_7_sc_elastic_B222_dist03_11_19" ]

null

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data/MD/5202/MD_1086845055867124744315202.json

null

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PO_1050204936966415720716783

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2025-04-16T17:10:51

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-149.935776

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[ true, true, true ]

Mo32

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

32

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T750_4_mp-1066523_elastic_B222_dist03_5_5" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/3732/MD_3822345200460885929033732.json

null

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PO_1014669721170553157773266

10146697211705531577732660961896789615056162809294910759846015226831981583613047617338920342996953319664313112835757020558124735359211949620038114063873603

2025-04-16T20:29:58

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-26.462259

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true

null

62.595667

58.911412

null

CO_5088694730533031013840164

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[ true, true, true ]

Mo16

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

16

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter1_0_mp-129_elastic_B222_dist03_3_6" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6994/MD_1218455025909496628366994.json

null

{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_1050555872962026468150322

10505558729620264681503226370094645014054278972969334660915466037054420170660175598892546526622513093554195204958388755061381466191603119515218840925081184

2025-04-16T16:04:57

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-109.526337

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true

null

6.287683

2.169117

null

CO_1132527319668551303023313

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[ true, true, true ]

Mo17

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

17

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter0_T750_0_mp-129_interstitials_BCC2_interOh_16" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6994/MD_1218455025909496628366994.json

null

{"materials-project-id": "mp-129", "hash": "1218455025909496628366994563810761640983475988122450511817027697629645869862679470705626794401676601487379024753909861487688483579254366693491109188644419", "id": "MD_1218455025909496628366994"}

{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}

PO_4479495800892293947827504

4479495800892293947827504686508041085201442948880516435842263855064824320108828538193333018971895349368570032708977315499149805892164754084030729802992357

2025-04-16T18:02:06

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-84.011658

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[ [ -5.9342570304870605, 1.8489480018615723, -1.4332610368728638 ], [ 1.8489480018615723, -0.938306987285614, -3.240518093109131 ], [ -1.4332610368728638, -3.240518093109131, 4.514305114746094 ] ]

true

null

3.133394

2.117545

null

CO_1173485211141468731654785

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[ true, true, true ]

Mo8

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42 ]

8

1

0

[ 0, 0, 0 ]

[ "Mo_iter_all_Mo_iter2_6_mp-1056004_elastic_B222_dist03_11_2000_1" ]

null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/5398/MD_1046169666361240662445398.json

null

{"materials-project-id": "mp-1056004", "temperature": 2000, "hash": "10461696663612406624453983347386637607736507568896207313294354666817255449357104525684871717083965240123217027519409833598539587234038925429349282484765438", "id": "MD_1046169666361240662445398"}

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PO_4478911625408837754840294

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2025-04-16T20:21:55

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-110.1036

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true

null

2.321202

1.504192

null

CO_7314899878611218165732143

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Mo17

Mo

A

[ "Mo" ]

[ 1 ]

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17

1

0

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null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6994/MD_1218455025909496628366994.json

null

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PO_4481511931732478763350920

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2025-04-16T16:29:11

DS_bjkftn0ug9r3_0

1

VASP

DFT-PBE

-103.737038

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true

null

17.095008

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[ true, true, true ]

Mo17

Mo

A

[ "Mo" ]

[ 1 ]

[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]

17

1

0

[ 0, 0, 0 ]

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null

data/MD/8121/MD_1213582242930949697188121.json

data/MD/6994/MD_1218455025909496628366994.json

null

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