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PO_4904087859851453226585177 | 4904087859851453226585177023622225466317645031894320978799571495535314265009058307291757390752028630050297019970546035637761488432660415326648634885999780 | 2025-04-16T16:02:27 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -222.971375 | [
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PO_4913552887967714527197067 | 4913552887967714527197067321235254737069579433380119205195937718930399295628702122660260968509562693168948579841161940723047892885093704726577417358889132 | 2025-04-16T15:45:48 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -171.553253 | [
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PO_4926854975104739277118215 | 4926854975104739277118215366778670303206991539050715342037814290274742487968349720032764375896501854225719347572069644624917170271977460958571043835887168 | 2025-04-16T18:34:37 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -183.427353 | [
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PO_4933396236561140571838770 | 4933396236561140571838770564114549756528061639172722318174206248710484415675874604376493597977824774714831522973651282477639590124884993422872049754813528 | 2025-04-16T17:13:46 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -121.072716 | [
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PO_4933431110656533082561240 | 4933431110656533082561240634384743001592262180171766479810174784638164168472990473524614393011544080728617879705503266319060142236748297623752095237402930 | 2025-04-16T21:27:46 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -121.686562 | [
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PO_4931576589670156970931561 | 4931576589670156970931561249500965879148956226274433246248506107331597374217256425355180203501600545313413738754755122501741325785219757473655818688258156 | 2025-04-16T18:33:21 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -385.655243 | [
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PO_4939123066539735387055857 | 4939123066539735387055857315965463624512665125859805649259649082641359318411795620855325765350961782258378033802460060792924839872785620061789269297688462 | 2025-04-16T18:03:12 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -59.100174 | [
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PO_1004237309965444042568728 | 10042373099654440425687283578561875057502375702774772011652193824410288059122691309420375929036379116615415767598932216485345227513064122068360810051729641 | 2025-04-16T21:21:56 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -217.72641 | [
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PO_1004596631616682231567170 | 10045966316166822315671701232559684023351055408781937745094388557903585331404175967321244564001745642243633176551780345081003546267036108735875725416629066 | 2025-04-17T17:56:16 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -182.959579 | [
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PO_1004800485474374675464764 | 10048004854743746754647640453978879826107092578595265686131439620207104289183347230545851855656604162128109663545133546061304946060047340212545725710735933 | 2025-04-16T18:44:52 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -128.079178 | [
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PO_1005892133146439949356034 | 10058921331464399493560341382425403719676792910156672757645085026087138717187042809541841777302779386087850955743622967155693933265874752156428652194315620 | 2025-04-17T18:26:41 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -121.363876 | [
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PO_1005882314635689786404234 | 1005882314635689786404234381332362514482583497562415055019640829048763526098965572664552174868800331376066731203215152177516690076081639377520427518282322 | 2025-04-16T20:14:25 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -247.024445 | [
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PO_1005963856370667052384566 | 10059638563706670523845666712875390714435600188014585265666359883285189734582756112663235444440488900278364826268456780495921963626216211096361457942532794 | 2025-04-16T17:18:18 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -175.240128 | [
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PO_1006349738842554544083843 | 10063497388425545440838434859616240214895119664147494898350918998697337273867853083603288055251480058229183284856245457372525817247745506830866529845443248 | 2025-04-16T20:56:28 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -236.429382 | [
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PO_4946149726877166039944481 | 4946149726877166039944481939916550565268089588584015758466531277540479020963332867055905997625975201353884883868834788258124449746206567635729954512647986 | 2025-04-16T19:05:56 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -183.768295 | [
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PO_4950972927535081319944246 | 4950972927535081319944246834919588061374233829312420244320957198803437326167024850419664060191031168984154272952436404021914739580554297290156881623115283 | 2025-04-16T17:54:59 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -128.105896 | [
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PO_4950677198547510287092312 | 495067719854751028709231271482016218745632926848583222985069927337343222319664143793544745238606085738788871823944954150458626168216874227736652072660264 | 2025-04-16T16:28:54 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -118.336212 | [
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PO_4950645679663782909215832 | 4950645679663782909215832511977921472758339288542060362575758814085627113759205082672486400182806283969769300591756491031589764426979520299475815450682444 | 2025-04-16T18:54:39 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -116.11425 | [
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PO_4952437132521701616035523 | 4952437132521701616035523942022142462662065126301484259166643652918035152173133927585068154892557694145430451591199339556821624224250536118276849304222462 | 2025-04-16T16:00:34 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -234.730286 | [
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PO_4960764405164566195669361 | 4960764405164566195669361564984243618542142402252853058819726465320943463748232736243382976832190294704551287262268311738766015097624359025429752957097493 | 2025-04-16T17:02:50 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -201.020065 | [
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PO_4975126620847967434458336 | 4975126620847967434458336340644297384931343346548757817882526201893449998148184017378959947409628736657163841081401352520223865420869936570818282733209761 | 2025-04-16T20:29:58 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -151.376755 | [
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PO_4978580341415670553797667 | 4978580341415670553797667539886321265142544831889614179995743034857619916999526967098453600812945554700465896127679910683448382051383990885570604801930082 | 2025-04-16T17:44:41 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -118.646576 | [
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PO_1008211784376623640852820 | 10082117843766236408528209279331175725051529900191173211003208641796953341543390827669410272559802119260457258440930971124586698887233354222619183819894901 | 2025-04-16T17:44:41 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -396.522217 | [
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PO_1006945744421106555227824 | 10069457444211065552278246372492183428580858057512637637656350467394364292214860210099608068773161268221397497773651536609453331795595114804852276446247725 | 2025-04-16T19:57:36 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -39.770424 | [
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PO_1007250463747395873071992 | 10072504637473958730719925360560195646131058804943848948251507002049869158228041435011199529164863138223736939736676587435955895781640588336230024554264217 | 2025-04-16T22:03:29 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -58.528328 | [
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PO_1007478255270668529264964 | 10074782552706685292649643712215821886971392854779637273560190480441080957952941412357840814479655989252806914216141127046934506080034965578299581826570078 | 2025-04-16T19:56:42 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -126.408958 | [
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PO_1007453641409462579374777 | 10074536414094625793747770933867250125447749761896350851676825827572048491315381863675585216888532147397507895091685663835154119829360307864094583267092785 | 2025-04-16T17:45:46 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -407.840881 | [
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PO_1007447361790068685421671 | 10074473617900686854216718457207265001345887592712611318353035788994584858071841236840988242398101519600858427005433522528483293263360301341867540692753716 | 2025-04-16T20:05:02 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -234.93634 | [
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[
1.4420599937438965,
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] | true | null | null | null | null | null | 4.126971 | 2.555931 | null | CO_9905820747508851560881799 | 9905820747508851560881799738782186629737660459853714791441327106147389347916304109130247968013972444899580513455354103042689608207802791376783592708996094 | 8299154615106164103088786850262502999910887728395105117275732653653779237723430515357442943381783830910101911102357923895114488281603206016297380667004470 | [
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[
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[
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[
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... | [
true,
true,
true
] | Ti16 | Ti | A | [
"Ti"
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1
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22,
22,
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22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22
] | 16 | 1 | 0 | [
0,
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0
] | [
"Ti_iter0_Ti_iter0_T1900_3_mp-73_elastic_B222_dist03_7_5"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/4378/MD_2275595426848916713834378.json | null | {"materials-project-id": "mp-73", "hash": "2275595426848916713834378981861073983215179165084176337664794328419396869163569925931834818735587019196703001808833015158028201845743258831827431796713054", "id": "MD_2275595426848916713834378"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4982483540950706266659000 | 4982483540950706266659000355784303666506060686922176147372380271020891636388007405967344135786473513939736270954646084565202736581046426867266034519774507 | 2025-04-16T16:57:33 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -126.391525 | [
[
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[
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[
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] | true | null | null | null | null | null | 6.059756 | 1.22647 | null | CO_9439862353537708431727065 | 9439862353537708431727065806297137557097303371127037936233937989929120568403505055746130116346426073802260238542118557404341835135024617885938695324371426 | 9857809721893943630916571493774344589770820386864929227910923873429461526190574677384026440761043602984973997122480010731093840346342117773589138115969462 | [
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true,
true
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22
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PO_4987440445808137072441835 | 4987440445808137072441835280470861013271840065711721105335170906904166807961394067169457360420442244163026715207577462246724506321978966736490120294543341 | 2025-04-16T20:14:53 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -121.567245 | [
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[
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] | true | null | null | null | null | null | 1.162904 | 0.709905 | null | CO_1026988295930043543296680 | 10269882959300435432966804399127234869567456019539459508645946080710162064954189842295970594390096798892032349495736950343343867703026481677071093736586730 | 5574804918710947833640500148103402884577793957084073125995370432630844614021438250872755605197964109250218134303801624935397528859685064881570957368507826 | [
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[
... | [
true,
true,
true
] | Ti16 | Ti | A | [
"Ti"
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1
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22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
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22,
22,
22,
22
] | 16 | 1 | 0 | [
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"Ti_iter1_Ti_1_mp-46_elastic_B222_dist03_7_475_6"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/6346/MD_3270740985784392802446346.json | null | {"materials-project-id": "mp-46", "temperature": 475, "hash": "3270740985784392802446346161551719707270872324961003713072129932523903980012380640877916833994035846185469033394003291361662100732489611026156576537874705", "id": "MD_3270740985784392802446346"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4990678792901448275006052 | 4990678792901448275006052532667952056030486451320485499986926780102858089299275872947794970256560400707249612972922772794710267855851158675040481870625894 | 2025-04-16T17:50:00 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -44.916191 | [
[
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[
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[
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] | true | null | null | null | null | null | 2.738277 | 1.718451 | null | CO_5354894224601371115637610 | 5354894224601371115637610802076643672804534297880202069074232685320005546329129306882771879717749695954540123915814518143588098071156563826118887873004137 | 3618145118124141495128388849900837896936509535863162026349269135555983046655568768248416466999239126508531271547378073086154733415669265191496037016572277 | [
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[
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[
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... | [
true,
true,
true
] | Ti7 | Ti | A | [
"Ti"
] | [
1
] | [
22,
22,
22,
22,
22,
22,
22
] | 7 | 1 | 0 | [
0,
0,
0
] | [
"Ti_iter1_Ti_10_diamond_vacancies_Vac_0_1900_8"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/2752/MD_6552290158629674642822752.json | null | {"temperature": 1900, "hash": "6552290158629674642822752597121740369556057873377571537480277943120611057490678982523757587521701690118089154910709080155176414894246653321920250128672820", "id": "MD_6552290158629674642822752"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
PO_4433775698381731920631588 | 4433775698381731920631588726842621902760087780562554423260275063619961241106043033089025769590339111656233261971348444716130532843731878143695723604058276 | 2025-04-16T16:10:10 | DS_ofpcyxez6xsc_0 | 1 | VASP | DFT-PBE | -183.876984 | [
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[
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[
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] | true | null | null | null | null | null | 1.146011 | 0.755431 | null | CO_3110830039856121260767145 | 3110830039856121260767145467950331040263070895109907235565268847697927229729798131783131314282163932124893449742285239387535047595556842310362641200190313 | 10137238926315667415695589226754943580958922447381657903362279977596478803366342881317498133314343658497723383039160784223160948424469075751194328000405549 | [
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[
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... | [
true,
true,
true
] | Ti24 | Ti | A | [
"Ti"
] | [
1
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22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22
] | 24 | 1 | 0 | [
0,
0,
0
] | [
"Ti_iter2_Ti_iter2_0_mp-72_elastic_B222_dist03_6_475_14"
] | null | data/MD/8121/MD_1213582242930949697188121.json | data/MD/0173/MD_4378224248235163527150173.json | null | {"materials-project-id": "mp-72", "temperature": 475, "hash": "4378224248235163527150173936509989093566371745349683590061121670437974077792676498264037284156959884283722478487995652807656219052833730247791506021468026", "id": "MD_4378224248235163527150173"} | {"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR... |
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