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PO_1058013629492173329955751 | 10580136294921733299557511801348015816667149799594525674593461409175853089978693509452618844768497790768140988257786570172819634895594837545592274650838772 | 2025-04-16T17:44:41 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -12.525157 | [
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PO_4620094529564557001717526 | 4620094529564557001717526005696866725885912663739680786300209959123350442585869550358041576472837070810510627770253848335627050568763023092050111079472870 | 2025-04-16T18:30:27 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -15.459634 | [
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PO_1018958045506776205632522 | 10189580455067762056325222295548347335565143539760790232040214706434305962810753060095904427687042271247403644021359899248444484792601640288606676589083745 | 2025-04-16T18:56:45 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -14.98221 | [
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PO_1058111128735938862461034 | 10581111287359388624610341505551446450913565660496929517184982500508280516886686877131067036422327026209829442286004855135823537062339906029107016342835420 | 2025-04-16T21:23:51 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -15.817165 | [
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PO_1018518888356529948810538 | 10185188883565299488105385980575522052972475167491554878811662875884149256620163577478622991184129864962057207402264774740285450255968595673638925424189939 | 2025-04-16T21:29:37 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -15.439322 | [
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PO_1060188088620607391514958 | 10601880886206073915149589970651927591205403195074064665575097688062469348099396277474761837720980308089732014722657691453830824020155543817827347891553340 | 2025-04-16T15:45:59 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -13.831174 | [
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PO_1061381725212518029243541 | 10613817252125180292435416365112440420352827385641179385421345746694909866575377278571000797675861505709026184854885158195812211909891647343121810059687657 | 2025-04-16T20:03:41 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -16.058093 | [
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PO_4694684734838012462154321 | 4694684734838012462154321580478625064936801218173985096210893359187837834636627562428464266871887480702059256122949443425897627850765191358005301650467457 | 2025-04-16T17:10:24 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -15.360884 | [
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PO_4724323685910965294562915 | 4724323685910965294562915832118756673717514435524110643971674782565995903384192483185579851709739395615108566007140971841307490529803812486671155756921556 | 2025-04-17T17:56:16 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -14.863794 | [
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PO_1022510385137441901703200 | 1022510385137441901703200384804255092898305806820813392182560316427204527815698019100581444405029203728447693984064978379679341567716200816171263635476761 | 2025-04-16T18:44:42 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -11.468826 | [
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PO_4729183230243289432523613 | 4729183230243289432523613189142627304022958421939036243109640405935689262692155940438432331281261944621518585265890339200743865171212429747379142078271962 | 2025-04-16T15:23:08 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -16.362147 | [
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PO_4766177372058657615447644 | 4766177372058657615447644873431606880993845815864565883689048386052060725777162863181165900125558923740610032564141656562839138759744896799189397266513419 | 2025-04-16T21:22:14 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -13.831047 | [
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PO_4776755332580884331243853 | 4776755332580884331243853575622153517782091981103041497000389017056263127198906297764444067798968579390624458340935659117026878496001189908867035153960172 | 2025-04-16T16:07:10 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -12.171969 | [
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PO_1067789238060556209009518 | 10677892380605562090095183826578672701419030269900047705057027857639096640910802820212469987801295549266635729814960619073207804280466846763962442414005308 | 2025-04-16T16:09:56 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -13.241595 | [
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PO_1024653915209932373716215 | 1024653915209932373716215698759290717186639360076064357542432830191458535163548414449849508731543062125464612205050161249768793421306962180072573385166398 | 2025-04-16T18:44:03 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -13.983314 | [
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PO_4790831751440279522876614 | 4790831751440279522876614696506993870516132744943435548324777130190780488825331487127396893753397961570295303796570001867666458750564312901772950622947590 | 2025-04-16T16:54:17 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -16.5109 | [
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PO_4785448038141375451921476 | 4785448038141375451921476931827978459878200147547976579951311177504921060733001950978361636745195653429127586341266417954752496990353480995534794431755566 | 2025-04-16T16:07:22 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -11.9214 | [
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PO_1068516542420906702148104 | 10685165424209067021481043385213884779229909162926825493329837378174837043700389536584637777276782649057576070470233542412824293548207309466552943427962146 | 2025-04-16T18:46:02 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -15.933811 | [
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PO_1069734603880820396087004 | 10697346038808203960870044483116004725852924580088018698626742327175606648322295302866012298003201307405624680630808622296990032271735144750464108563632831 | 2025-04-16T16:56:16 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -15.998955 | [
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PO_1068176386345722380665223 | 10681763863457223806652239991941023821346067980693124678714338535907280342337893924189094995372307108932160973856203764222007582415965332653190758268732463 | 2025-04-17T17:35:57 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -15.269453 | [
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PO_4514056381878354849229930 | 4514056381878354849229930511675722829567522854580108674530283836562834017073571007845082193601202928527495784093832422032225873047999536349568457319083748 | 2025-04-16T16:08:33 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -431.764701 | [
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PO_4955682009256386482882794 | 4955682009256386482882794759966094802953803490324710693734953221380621181305102620151249482330139265453694342734499298171248250794368244285962843858865829 | 2025-04-16T16:08:40 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -12.661932 | [
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PO_1070491823592303093955613 | 10704918235923030939556135109666322497301601906402383471783028644415267383999249933349931582323936826645204148132827101534621897013977203798156716029864135 | 2025-04-16T20:11:56 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -413.169673 | [
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true
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26
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0,
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] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9599/MD_7402279591495137443339599.json | null | {"spins": [[2.394, 1.0, 0.0, 0.0], [2.394, 0.999582289056, 0.0, 0.0]], "hash": "7402279591495137443339599820113517292268226370013112039294218170837161054230285177592876199570812378816325122003561787422627276776459004862786134177692385", "id": "MD_7402279591495137443339599"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1026573975830618014436396 | 10265739758306180144363964807473096545601653364007077945883630932702549882916773797270277541825924737547140243691910061319446568813543750776056477617265397 | 2025-04-16T21:09:01 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -16.197388 | [
[
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0.885044
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[
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[
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[
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] | [
true,
true,
true
] | Fe2 | Fe | A | [
"Fe"
] | [
1
] | [
26,
26
] | 2 | 1 | 0 | [
0,
0,
0
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"CCMC-bcc-hcp-elastic_Jun2020_config_622"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9399/MD_2063282883853360395419399.json | null | {"spins": [[2.278, 1.0, 0.0, 0.0], [2.278, 1.00043898156, 0.0, 0.0]], "hash": "2063282883853360395419399054061546740196054870726276232775366473919857029622686165657200818800902396624070131881445602534830525261027856773659009332122933", "id": "MD_2063282883853360395419399"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1027090980226487276271626 | 10270909802264872762716265476261511639851723230193718412859235584484266638895373280476419671176797073578547080564125966846130626935004436720851126124848329 | 2025-04-16T21:29:37 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -16.366365 | [
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[
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[
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[
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[
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[
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] | [
true,
true,
true
] | Fe2 | Fe | A | [
"Fe"
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1
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26,
26
] | 2 | 1 | 0 | [
0,
0,
0
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"CCMC-bcc-hcp-elastic_Jun2020_config_283"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7812/MD_1215499007642232130387812.json | null | {"spins": [[1.98700100654, 0.999999493436, 0.0, -0.00100654201654], [1.98700100654, 0.999496222428, 0.0, -0.00100654201654]], "hash": "12154990076422321303878129667337329965222049541807337356380650718896333832022685869631128977406113551390926024873656578155327353363594026136784302779666790", "id": "MD_12154990076422321... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_5029535158243227277617304 | 502953515824322727761730474087724284445934371533530452608420104358217974067876743275333806835191000946630862399355727805448217848504527813071796819889445 | 2025-04-16T21:21:36 | DS_ej5u0tuycoph_0 | 1 | VASP | DFT-PBE | -772.796738 | [
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[
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[
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[
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[
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2.324491
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[
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[
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[
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[
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[
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[
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1.21852,
9.33... | [
true,
true,
true
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26,
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26,
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26,
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26,
26,
... | 100 | 1 | 0 | [
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