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PO_1003030492806430183773069 | 10030304928064301837730694556246441676177405060540159791640149505861885466815195506117237483219647492994445502785622953993238827650359965094188343919116013 | 2025-04-16T22:03:29 | DS_nb8hcpibz1dt_0 | 1 | VASP | DFT-PBE | -34.873751 | [
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PO_1003153583997215470976278 | 10031535839972154709762780228207904244255259993483113748983181803051047319978392144908887111106778327388280774691624875833267394108591949514554571184431597 | 2025-04-16T21:13:01 | DS_nb8hcpibz1dt_0 | 1 | VASP | DFT-PBE | -38.49744 | [
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PO_1003160275004304453690703 | 10031602750043044536907034778258856206657187104680124280975497359845410994438581665944597152159689647322869265591702889024260649213304023103455970484992983 | 2025-04-17T17:56:16 | DS_nb8hcpibz1dt_0 | 1 | VASP | DFT-PBE | -14.922392 | [
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PO_1003264364169821158079096 | 10032643641698211580790962870197784613542251559037102796673873259137202801042913758962513719622726385234812051036808382162399263446465882577620498777727207 | 2025-04-16T18:03:25 | DS_nb8hcpibz1dt_0 | 1 | VASP | DFT-PBE | -17.294391 | [
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PO_1000768654163047180425420 | 10007686541630471804254202785385923154261985214152638066852872374383759952617121229808872229316142338607883765875038542933373287467339151304746036407253047 | 2025-04-16T20:38:42 | DS_nb8hcpibz1dt_0 | 1 | VASP | DFT-PBE | -38.814874 | [
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PO_1001812883788820173883968 | 10018128837888201738839685308594108504748216532709796536163709870781557553070737224906398290540924381426314610451200322010927944553826390836441403698300547 | 2025-04-16T16:45:20 | DS_nb8hcpibz1dt_0 | 1 | VASP | DFT-PBE | -28.634827 | [
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PO_1001727876492175025927427 | 10017278764921750259274272337133102989895331307735218988242925629118797806861933737641435468554724479421903026567440627202757174493638284848680252203464106 | 2025-04-16T17:41:29 | DS_nb8hcpibz1dt_0 | 1 | VASP | DFT-PBE | -14.18642 | [
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PO_4937460905138213179479463 | 4937460905138213179479463241630991341609777309659446485087521966320304843340326916453924042092578184661373372362191975404414383380498739429975826931154285 | 2025-04-16T18:45:49 | DS_nb8hcpibz1dt_0 | 1 | VASP | DFT-PBE | -43.853853 | [
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PO_4937220265402800298397006 | 4937220265402800298397006348767728076114518406737954916185876054945613724519297808506066279414863692461891749430046850214982638675691620438700699382769192 | 2025-04-16T17:32:02 | DS_nb8hcpibz1dt_0 | 1 | VASP | DFT-PBE | -0.24644 | [
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1
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PO_4937171351494328026631801 | 4937171351494328026631801954531956701455795784728243485192671552066750243795594168596755087346592208582753693485415089391759421174831216280970029660823930 | 2025-04-16T21:38:17 | DS_nb8hcpibz1dt_0 | 1 | VASP | DFT-PBE | -12.401946 | [
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PO_4939742667241628212961340 | 4939742667241628212961340756513278715497032239107448961513932817450394195604305187444694847966026651697603565923204989406941065113292649612245681454393772 | 2025-04-16T17:12:24 | DS_nb8hcpibz1dt_0 | 1 | VASP | DFT-PBE | -40.227183 | [
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PO_4930190873188173203349904 | 4930190873188173203349904149083592570766790341971047933920574594482120149793436028772799296334947405271325130669665001772776789013372490716216052215399370 | 2025-04-16T21:09:01 | DS_nb8hcpibz1dt_0 | 1 | VASP | DFT-PBE | -3.590873 | [
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[... | [] | null | null | null | null | null | null | 0.04105 | 0.021859 | null | CO_1251720609136655996417273 | 12517206091366559964172730080417691212209843163989024696034271224273331296704312900895436845893772384674189629360262964433782099484540511447621339217353811 | 1659540537018809934213538638757187213215598841362485128410863203791131504198229260486289460357190595427490177098317206580653272255187141253498021083708824 | [
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PO_4932447289416888243264343 | 4932447289416888243264343774666213466229489047907592370430170879483871870077328734701374904397587713236920670864139352520943260569497214107290592856884874 | 2025-04-16T20:04:30 | DS_nb8hcpibz1dt_0 | 1 | VASP | DFT-PBE | -0.534961 | [
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PO_4914352034964476107649337 | 4914352034964476107649337472735586278655700915838727435454820009642197230001662386889594701651391730691951147468421778330997711462524924028148078871838082 | 2025-04-16T22:03:29 | DS_nb8hcpibz1dt_0 | 1 | VASP | DFT-PBE | -12.148065 | [
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PO_4917543869021303714835374 | 4917543869021303714835374861003492786955014220643801544284680477628390912568955258352553572876817279845983479122307823280112412675065085811721210072321729 | 2025-04-16T18:57:08 | DS_nb8hcpibz1dt_0 | 1 | VASP | DFT-PBE | -42.047385 | [
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PO_4917602541641720506100802 | 4917602541641720506100802626827198561378770756789739235326754544268258302453975222786916967416422338534589795968353901330477355910026766413084720634789658 | 2025-04-16T20:19:31 | DS_nb8hcpibz1dt_0 | 1 | VASP | DFT-PBE | -12.171697 | [
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PO_4917161052068201037854308 | 4917161052068201037854308506752712735777518564030194789024062283137427559987082901904497673107944392181927813358893408381610244482602577665110358413866537 | 2025-04-16T16:04:50 | DS_nb8hcpibz1dt_0 | 1 | VASP | DFT-PBE | -15.809425 | [
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PO_4916531794848966778208730 | 4916531794848966778208730267060062133100786509996514129929947005632277429777681891288872938948968895126316089621297531738391329444527469603682737692652900 | 2025-04-16T22:04:30 | DS_nb8hcpibz1dt_0 | 1 | VASP | DFT-PBE | -36.552722 | [
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[
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PO_4919820501288493478401207 | 4919820501288493478401207318152415317818459833537690614409461884870241511023029604602964581942795702622284144957935702378371471557495717064894999105367703 | 2025-04-16T16:44:56 | DS_nb8hcpibz1dt_0 | 1 | VASP | DFT-PBE | -35.779695 | [
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[
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[
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PO_4926224489075181976068861 | 4926224489075181976068861177186560568761424764808398000894756210282510039028038024801893271105702542115813350434669640125481694484412237114352575228724083 | 2025-04-17T17:56:16 | DS_nb8hcpibz1dt_0 | 1 | VASP | DFT-PBE | -3.621443 | [
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[
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[
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PO_4918945200209278349217551 | 4918945200209278349217551534093386003223853497637673435291943789592716897871011747328728465300736002737572438614637590288372797755566520485933700537936049 | 2025-04-16T21:22:14 | DS_nb8hcpibz1dt_0 | 1 | VASP | DFT-PBE | -34.884388 | [
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PO_4923265683483808918912524 | 4923265683483808918912524855530688740991644835089666795261336467344235791411644615516998503471956148156168217243926090222773744257243098887071074465318106 | 2025-04-16T17:32:02 | DS_nb8hcpibz1dt_0 | 1 | VASP | DFT-PBE | -0.162529 | [
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PO_4923010745860781898064042 | 4923010745860781898064042446696651126557956225924633313467552119174297400204180695075002492082593863479439647593878741654928153107523807653412453571416790 | 2025-04-16T17:50:00 | DS_nb8hcpibz1dt_0 | 1 | VASP | DFT-PBE | -38.819078 | [
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PO_4910082957609764738782155 | 4910082957609764738782155921239457869919102164945788233478150318651332431463906499510505057228501216818493030359888730314502568692263886283815737936048896 | 2025-04-17T18:26:41 | DS_nb8hcpibz1dt_0 | 1 | VASP | DFT-PBE | -39.20041 | [
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PO_4910681152205712101127230 | 4910681152205712101127230248878630745577074532178446292196951815960988144376990357559116167603667480992859428578384375970642407786991156850001570622829229 | 2025-04-16T17:17:12 | DS_nb8hcpibz1dt_0 | 1 | VASP | DFT-PBE | -39.285279 | [
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PO_4902812910162774241073729 | 4902812910162774241073729222605502124190560191208346061204378255766924670039671783964479521219727547694570800028339526908154679881249137696730198710039283 | 2025-04-16T17:10:24 | DS_nb8hcpibz1dt_0 | 1 | VASP | DFT-PBE | -24.132047 | [
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PO_4925564980972592450501914 | 492556498097259245050191450781938006480412270082078940392619299912495321811250490671933023756454711623730660049392979600787163294732945471751532218738054 | 2025-04-16T18:01:59 | DS_nb8hcpibz1dt_0 | 1 | VASP | DFT-PBE | -3.532935 | [
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PO_4928104284411124008853201 | 4928104284411124008853201258589407984349661550267323845913993963446743025841950825831658028244489162691338279091276115577895323107025605710887387914102565 | 2025-04-16T21:28:46 | DS_nb8hcpibz1dt_0 | 1 | VASP | DFT-PBE | -18.602905 | [
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PO_4928313836855334262653177 | 4928313836855334262653177448199449733763078110999587685548853893706533760566931759689651858840811363510185887900489722411892800587517231798902116985811354 | 2025-04-16T16:32:30 | DS_nb8hcpibz1dt_0 | 1 | VASP | DFT-PBE | -0.284865 | [
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PO_4938677338331545074118121 | 4938677338331545074118121110178703830689595664752003041568109911430839825451150538359721931862357438462758896579674305445402700792839794200484037409002984 | 2025-04-16T21:57:13 | DS_nb8hcpibz1dt_0 | 1 | VASP | DFT-PBE | -38.150049 | [
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] | [] | null | null | null | null | null | null | 0 | 0 | null | CO_7933805600640915669829970 | 7933805600640915669829970604096183327397883443874052592349145033521987829149769678803777368016418681795531222047463151639450292913471553797418531792408011 | 7933805600640915669829970604096183327397883443874052592349145033521987829149769678803777368016418681795531222047463151639450292913471553797418531792408011 | [
[
5.352649353743,
0,
0
],
[
0,
5.352649353743,
0
],
[
0,
0.283458924294,
5.352649353743
]
] | [
[
0,
0,
0
],
[
2.676324676871,
2.818054139018,
2.676324676871
]
] | [
true,
true,
true
] | Fe2 | Fe | A | [
"Fe"
] | [
1
] | [
26,
26
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"NNIP_FeH_11045"
] | null | data/MD/0233/MD_1111295378581189963590233.json | null | null | null | {"input": {"encut": {"value": 360, "units": "eV"}, "kspacing": {"value": 0.03, "units": "Ang^-1"}, "nelm": {"value": 0.0001, "units": "eV"}, "sigma": 0.1}, "hash": "11112953785811899635902333901371852378702486087930604066081247774356281122727893877255403426913418907928742620666537120240486368683396090040652066952219257... |
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