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PO_4806665189605649707345667 | 4806665189605649707345667741663381055849436393662555308832804021582330583045759824517760279275340711630996669182368880152555297509013606107719190721588496 | 2025-04-16T21:29:37 | DS_aaocsvp2x40m_0 | 1 | VASP | DFT-PBE | -118.439491 | [
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PO_4826658202238203605619837 | 482665820223820360561983781304750742081881271417666561598999479957164203965186500121517930342863974577188001542635396646134023934236179789652564054007655 | 2025-04-16T15:43:53 | DS_aaocsvp2x40m_0 | 1 | VASP | DFT-PBE | -77.288727 | [
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PO_4825968174560675667418191 | 4825968174560675667418191915538796440193910863135420155503703308972398905958136469579209645913472817783563900621385409948862829367392435950118545717337780 | 2025-04-16T18:41:17 | DS_aaocsvp2x40m_0 | 1 | VASP | DFT-PBE | -235.608765 | [
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PO_4831749359939671505330472 | 4831749359939671505330472010823427359169916759424412595986894620638898041407291501466957120167922671649031218920643091947953647898905023875688029587029825 | 2025-04-16T18:22:11 | DS_aaocsvp2x40m_0 | 1 | VASP | DFT-PBE | -119.549385 | [
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PO_4817075088923051950026654 | 481707508892305195002665402522554447293095988440056126895811935889284135101092874486987156414267708736819289251077924529821696047776892271073925617639983 | 2025-04-16T18:45:26 | DS_aaocsvp2x40m_0 | 1 | VASP | DFT-PBE | -66.721016 | [
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PO_4818941136195160655766459 | 4818941136195160655766459366492838953459273698894629899449279557758878610370033791696534560159792258126231184261302530172695979442666721921050907463233900 | 2025-04-16T16:10:07 | DS_aaocsvp2x40m_0 | 1 | VASP | DFT-PBE | -71.737396 | [
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PO_4820281730316694176812815 | 4820281730316694176812815765748477562009271724212627857450913201048765153181619540391787200250062681796164997578378257106136516268119608590512669787023333 | 2025-04-16T18:44:52 | DS_aaocsvp2x40m_0 | 1 | VASP | DFT-PBE | -230.42247 | [
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PO_4811284696990814227257506 | 481128469699081422725750613624143381143992382495538360625374384060002066988539608900447763741138708832810368836050846638092288937628265358133719950285077 | 2025-04-17T17:56:16 | DS_aaocsvp2x40m_0 | 1 | VASP | DFT-PBE | -115.338371 | [
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PO_4834201907383606791002899 | 4834201907383606791002899430454829471945513816410676129767662619672233674327912079497091784544591358765130092508499842048550636240338166879336087006431414 | 2025-04-16T16:03:20 | DS_aaocsvp2x40m_0 | 1 | VASP | DFT-PBE | -232.840591 | [
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PO_4836027327855086774983890 | 4836027327855086774983890387870392376554287328607899983966693354313870120966523000372251492388047624517716835787718805917805369973561058948218553695210966 | 2025-04-16T17:38:31 | DS_aaocsvp2x40m_0 | 1 | VASP | DFT-PBE | -232.359116 | [
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PO_4836709622791715032065551 | 4836709622791715032065551649328721143526966746095447630740034551243074880232900192426519326897206373038681589618998704055273109825948037073217450968836927 | 2025-04-16T18:47:35 | DS_aaocsvp2x40m_0 | 1 | VASP | DFT-PBE | -65.604111 | [
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PO_4836608553967609800042419 | 4836608553967609800042419527748138778201493966799014874250075045357529145634432130310471320818805223196144067403443939698246533005701373873656084024665520 | 2025-04-16T21:37:22 | DS_aaocsvp2x40m_0 | 1 | VASP | DFT-PBE | -242.7733 | [
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PO_4865476891236752189893761 | 4865476891236752189893761765533971512431578813684956129194130773812289265201467068293525448666171675266180369480083114557292464868317464280196368225524742 | 2025-04-16T22:04:30 | DS_aaocsvp2x40m_0 | 1 | VASP | DFT-PBE | -83.24942 | [
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PO_4864653398997049305211828 | 4864653398997049305211828486730727612776603503720251076520230643924868189456578187929009253618457684287045572231417134840397259290940612379183551325445089 | 2025-04-17T17:45:49 | DS_aaocsvp2x40m_0 | 1 | VASP | DFT-PBE | -124.378876 | [
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PO_4841926162113489544768493 | 4841926162113489544768493039506484878834929855718364716124020577014504455042224107995130772335439540870392604665331218715458919736225783547714192860457676 | 2025-04-16T21:29:37 | DS_aaocsvp2x40m_0 | 1 | VASP | DFT-PBE | -40.021801 | [
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PO_4889125394614617482901073 | 4889125394614617482901073583915527075024514023283393004392723274343134116891709591132643188731820718545814782314020058308118344001728789927347872232530529 | 2025-04-16T22:03:29 | DS_aaocsvp2x40m_0 | 1 | VASP | DFT-PBE | -119.727402 | [
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PO_4876608443751451715608704 | 4876608443751451715608704241690429091113369313120520723184097310955208374911051615020878837077648020717348868300352848580770781861631284363000931477265553 | 2025-04-16T21:09:01 | DS_aaocsvp2x40m_0 | 1 | VASP | DFT-PBE | -117.054047 | [
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PO_4878171568802049195051664 | 4878171568802049195051664675851542909659557505812916302101272199650573393633478372271972702190693272841627510544703434268001330505521040294670245908108178 | 2025-04-16T18:34:37 | DS_aaocsvp2x40m_0 | 1 | VASP | DFT-PBE | -116.042686 | [
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PO_4890202508236469664576137 | 4890202508236469664576137985533632038837301806751701132979540809809197114431933616520954036675067603855562967443907400332894152519734163371267713909289166 | 2025-04-16T21:26:02 | DS_aaocsvp2x40m_0 | 1 | VASP | DFT-PBE | -244.555328 | [
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PO_4892804225507333591206208 | 4892804225507333591206208347464348868419533543914155665729742052010662635993677713604811027764558305468474462615757883511167205275909079114973372563139827 | 2025-04-16T21:43:25 | DS_aaocsvp2x40m_0 | 1 | VASP | DFT-PBE | -122.409538 | [
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PO_4894527461751675730847164 | 4894527461751675730847164899534913678292412789925781127791538701817810686089001609327504483293445529733919488085904775729439422853546992717559383604771979 | 2025-04-16T16:33:13 | DS_aaocsvp2x40m_0 | 1 | VASP | DFT-PBE | -121.952965 | [
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PO_4897984386611247826642327 | 4897984386611247826642327952865684361535508477833581817047708043981185853240905523689407188940022686767458626886692976307673857569435740792056660519585174 | 2025-04-16T20:31:48 | DS_aaocsvp2x40m_0 | 1 | VASP | DFT-PBE | -117.531731 | [
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[
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PO_4897094550486010510706029 | 48970945504860105107060295737105982895401488905247137755525831708659661673146843046744479990001880067765744164423333415844178157270495821359421413814333 | 2025-04-17T18:48:22 | DS_aaocsvp2x40m_0 | 1 | VASP | DFT-PBE | -179.982986 | [
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[
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PO_4905772995763508989961025 | 490577299576350898996102542232170079077983304295301180141636261293005091521953632273134912939471048132447579556708910086637014625553621867287914800961081 | 2025-04-16T22:03:29 | DS_aaocsvp2x40m_0 | 1 | VASP | DFT-PBE | -123.067055 | [
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PO_4905023669378303580732550 | 4905023669378303580732550951110844683188349252593750178133629413345581911197146093532081795965122726977069950636379079146284716067146999599426537067673405 | 2025-04-16T21:13:40 | DS_aaocsvp2x40m_0 | 1 | VASP | DFT-PBE | -42.747028 | [
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1
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22,
22,
22
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0,
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PO_4900917640771964165780176 | 4900917640771964165780176810270269078533731085860750467511951506339244814472664311675767530549675725934928443569598655564128750158368767763229481336989389 | 2025-04-16T18:49:01 | DS_aaocsvp2x40m_0 | 1 | VASP | DFT-PBE | -239.877396 | [
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[
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"dp_gen"
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PO_4898879016455473228981912 | 4898879016455473228981912501871378772606295745449232279254470186763286188267020837514026269759209773597495699017597072157074222561479674574108336106000200 | 2025-04-16T18:14:48 | DS_aaocsvp2x40m_0 | 1 | VASP | DFT-PBE | -116.834785 | [
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0
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[
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[
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[
6.... | [
true,
true,
true
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"Ti"
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1
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22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22
] | 16 | 1 | 0 | [
0,
0,
0
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"dp_gen"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4907740670470675956060384 | 4907740670470675956060384535479717904532811937538946898012214912590041610568781400749392598276138284828102951345923000050596505235288205813253867428437925 | 2025-04-16T21:37:22 | DS_aaocsvp2x40m_0 | 1 | VASP | DFT-PBE | -227.008789 | [
[
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[
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[
0.49798300862312317,
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[
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[
5.663266181945801,
1.3177849054336548,
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] | true | null | null | null | null | null | 2.858137 | 1.578707 | null | CO_3233411166023480509412931 | 3233411166023480509412931588787772932240704005454386438145215975127528332350748338538135295906991978646572640189222796533797815757213596323922919876512512 | 422066964372377379643852721028040296071713226167450481101671403643355017589417350522752853896646812385207966816637939105100259373123501885985061363526197 | [
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0
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[
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[
2... | [
true,
true,
true
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"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,
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22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22
] | 32 | 1 | 0 | [
0,
0,
0
] | [
"dp_gen"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4911794591556028396795266 | 4911794591556028396795266073805034317492608280523448091193632755560453529609606452901205207177163532280146214368945478129956580701343807819285808009211186 | 2025-04-16T16:32:30 | DS_aaocsvp2x40m_0 | 1 | VASP | DFT-PBE | -124.572639 | [
[
-0.044270001351833344,
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[
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[
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[
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0.... | [
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[
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[
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] | true | null | null | null | null | null | 0.167765 | 0.086117 | null | CO_8114746886553256702278371 | 8114746886553256702278371712220578154641240921769371059934516863195516439455597728077946206222347017769786158871705117380904399797692733168105701202894347 | 6175190541091388881482391295461981402289619869641477534658080557721923340793330032236057361269401930859061057242761152870541628497480458617675043836078605 | [
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[
2.991501569747925,
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0
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[
0.12884625792503357,
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] | [
[
6.235770225524902,
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[
3.0594100952148438,
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[
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[
7.662869930267334,
2.670069932937622,
4.6457200050354
],
[... | [
true,
true,
true
] | Ti16 | Ti | A | [
"Ti"
] | [
1
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22
] | 16 | 1 | 0 | [
0,
0,
0
] | [
"initialization"
] | null | data/MD/5202/MD_1086845055867124744315202.json | null | null | null | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
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