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PO_1028069796443595531394467 | 10280697964435955313944671008398403040867640856934930872075425178347733507695699190813992500181358801320812454409845156161403727757136681690935628460446948 | 2025-04-16T18:45:21 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -8.040307 | [
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PO_5065079263006182793624480 | 5065079263006182793624480910965893355198557255738642365393069461130535825660509744047499738058728848761699611922572330459412322122715579047973437915642678 | 2025-04-16T16:00:44 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -9.700521 | [
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PO_1030386831249746303774028 | 10303868312497463037740283710871120979434221825979523827500338159480341120905578556913079590947329544120766625605474588953706655719220624311982571149698617 | 2025-04-16T21:37:22 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -44.890842 | [
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PO_1081155973183327257307473 | 10811559731833272573074735385462400402244271201612218984646361381408102779538399264217550465235585019395341797558428556986359999237510611602297443410728913 | 2025-04-16T22:04:30 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -8.053849 | [
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[
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PO_5174405559735989145984070 | 5174405559735989145984070604741623839404572327086403748331444794274152768891841494662334470910155809393207754574663763895135479749777080922756631360649311 | 2025-04-16T20:33:21 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -9.934843 | [
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33
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84
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0
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PO_5217831018130245689749105 | 5217831018130245689749105251732802862328586074635357580319041120066331469991026631431324296336162405642604454375957872330105443728349108249722583355649394 | 2025-04-16T18:54:19 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -8.683583 | [
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51
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0,
0
] | [
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PO_5253077525424712242961288 | 5253077525424712242961288224056822407814018696608180205969093933700268822165350126043917352718828637958962058016089963053058506192191092775648424488944517 | 2025-04-16T20:09:34 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -9.876819 | [
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PO_1089771147675743472866879 | 10897711476757434728668798797183624618793354421567367329580203449684560267890475713365387299019351093936263077694766135829021468618275505652693438036717689 | 2025-04-16T21:13:01 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -45.759571 | [
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PO_5268118582805509163401001 | 5268118582805509163401001212699651129625488481709824869252479491957574244862409328905515737086565267303604530353947831222500324991770342470164156251215847 | 2025-04-16T16:32:50 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -45.53363 | [
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PO_5309729048624018814152529 | 5309729048624018814152529984852345803579303835067357805141980512361312184436288104757518833876515045922820148148964141876443291641542926854282563146940453 | 2025-04-16T20:11:35 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -8.617243 | [
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PO_5296109399724463511886664 | 5296109399724463511886664356017248686365524902405041010533822216819997990488628824989882182770964361217871863370390726123795675362845441563767287919533216 | 2025-04-16T19:57:36 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -9.270388 | [
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PO_1094070828988363940706248 | 10940708289883639407062486163350383555970554938832393786145894059451875760274090568915870876886622761366044641821386518659504502624714957481398031826723542 | 2025-04-16T21:43:25 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -10.131911 | [
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PO_1096008260446668917958212 | 10960082604466689179582121424389685636406333170357118356496964838012772304491925840145138734154328385379721095084558235601063732731781918890463170770194512 | 2025-04-16T15:42:55 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -13.18094 | [
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PO_5419580320731109517585345 | 541958032073110951758534573590741467413469611699194797810358493330803741020772077684938765169908322498093099348605407952327588962102761173468807100316506 | 2025-04-16T19:05:33 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -9.799068 | [
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PO_5674194717604151571529765 | 5674194717604151571529765423600904707933063673330193969818533624632848921958583749972725138426135956643727080196985483376655159106915989532694271177302232 | 2025-04-16T16:04:40 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -11.288487 | [
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PO_1136938771363078016696469 | 11369387713630780166964699588254849592608178381097457228911566867265672680319936669193835695824030836527013061392625147186219361896546362886865944496694040 | 2025-04-16T15:45:08 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -37.706411 | [
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PO_1135510267408445022986095 | 11355102674084450229860952031499224583695145427295107922656121523128974254007340478192621557191703741771493420023951802944755975882960062957352119113062430 | 2025-04-16T21:56:50 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -9.682165 | [
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PO_5968307846319104930726545 | 5968307846319104930726545119756367439417235551685643007298953909890506396838775602392878837861777993342110848243676295058468787422845116581393428895938156 | 2025-04-16T17:06:57 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -8.751101 | [
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51
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PO_5978796747028285965805417 | 5978796747028285965805417538882030737800851428995455567615383920691666618333646622689741266409592611614317237371895476091672071963134929734850084862757730 | 2025-04-16T20:11:56 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -9.772802 | [
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52
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PO_1145251686198930022684946 | 11452516861989300226849464423198301067813873271761354073925360063976987087086380717030109980843174176939174050708286999319351905405213166369632764028320952 | 2025-04-16T16:06:20 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -10.36416 | [
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84,
84
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0
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PO_6010707915701835248867786 | 6010707915701835248867786310547216250565333496673456776483822192928715870134121461071164783906656057038224958804435145082523108028578542590655726788350988 | 2025-04-16T19:04:33 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -14.736487 | [
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PO_6011603701311333714500453 | 6011603701311333714500453323843320844592369336893453428574413967181666156792461485526908351231118868883243710625310689499152455133082322959223786574115371 | 2025-04-16T21:30:02 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -5.628642 | [
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PO_6070501970473800649988860 | 607050197047380064998886061084132843915654784417358379641777785329848604413390045621736406228740576544257254256775846358146872723897213369581746754643834 | 2025-04-16T21:22:14 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -38.492491 | [
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PO_6082753804739814757389272 | 6082753804739814757389272778213583058656383643143758391652854697258323491698478840645759654932054995248778887382930395787587601028302584114006884014921170 | 2025-04-16T18:41:56 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -8.072716 | [
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PO_1153832167649661756263234 | 11538321676496617562632342941106929074472075006658676589826814112805522020901656016364694843750176830799367600630683985942628714910528174105464347690852534 | 2025-04-16T16:29:45 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -10.072881 | [
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PO_6106276696485751992174558 | 6106276696485751992174558538401742785637617915493149704702624598771884481676743101490352273071038716536657365818691875628575023842973720493564048581104234 | 2025-04-16T15:43:44 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -11.359352 | [
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PO_1157891994468601363952070 | 11578919944686013639520702465986826897551661300580806491967956285911492664521677530777554741920705924065970994431188512518607850439256223805168272968226479 | 2025-04-16T20:04:47 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -14.776499 | [
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PO_1158297020426796806762416 | 11582970204267968067624163467488497313227179325807583663409313429746219794653833058876980750879149931852090348861506799401201234981515372068624392150453123 | 2025-04-16T21:37:17 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -37.826272 | [
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PO_1182614188805302331083218 | 11826141888053023310832186264127097540685973786034410743609477640018992918035311181083851367025833669541913428044756776965705908477892039584286007228979731 | 2025-04-16T17:29:10 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -38.217057 | [
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[
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0.73044... | [
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16
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PO_6349419865973479468751831 | 6349419865973479468751831471401418268906097987306358722818905670173909014579776539446732623670050960305742494926576735454173289702639724023667291591860813 | 2025-04-16T19:57:19 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -10.011123 | [
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52,
52
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0
] | [
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PO_6459396060759878831997339 | 6459396060759878831997339070544555481731455001033675743846537746122840286315711126625846247381831367325270681590064538457022790322641769024306397731283671 | 2025-04-16T21:09:01 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -11.274603 | [
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] | [] | null | null | null | null | null | null | 0.877782 | 0.877782 | null | CO_3567159650555113763656349 | 3567159650555113763656349666528690443371664437516388575699997396929724505162749434343447282464624768265197451447000493828233382347115676920091461439220357 | 7434322107680503847876307028538102963874830975354051724102897802341884844816773424741481013457191914133748073343827992555954018565321655752228609503597376 | [
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true
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34,
34,
34
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0,
0,
0
] | [
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PO_6501404141383783565908653 | 6501404141383783565908653311694675978240760196295700149402645903279166302627630202990910030582696964951434563803082740438363347229437594295246073671216347 | 2025-04-16T18:04:40 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -3.757986 | [
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51,
51
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0
] | [
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PO_1198301778403423002859393 | 11983017784034230028593932854729925964591138058959642999481280320910076061869436062140170599794082387979465369440013671472629219028229661121199707185852692 | 2025-04-16T17:47:41 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -67.175026 | [
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true
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8,
8,
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PO_6523542334755460110530751 | 6523542334755460110530751493551404402904340845189075340981936593203330523857957303126633441004745242771168078047743945834065708633436223994594118623875601 | 2025-04-16T21:23:51 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -9.974618 | [
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] | [] | null | null | null | null | null | null | 0.875703 | 0.875703 | null | CO_1129844061772010245764348 | 11298440617720102457643484605800691544257472998128153440605103454873819388026411164477776734088780097447503073759203425059591511803076228424779571088761944 | 7135381624569354824181445423002885962600349161091538233901942423752572024835428755816407988929929560845223612175808824666090444737981258065865042721366820 | [
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true,
true
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84,
84,
84
] | 3 | 1 | 0 | [
0,
0,
0
] | [
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PO_1201196571673940473936405 | 12011965716739404739364054464133804251757109023259321242316714759704452803437349688478582411848692540595596449165512103668210593543609303072375898241596849 | 2025-04-16T21:29:37 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -10.505628 | [
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] | [] | null | null | null | null | null | null | 0.920184 | 0.920184 | null | CO_1624589795770336380146336 | 1624589795770336380146336049965841840673679079674393549570175588787204177968078003508667241648354691216456718988248016901686080087341060562271560826728755 | 4713734517598097995478345419496048403982313751956326906601900722426308383277249186064248426838593236253299924641631346611480063983316464098812653474024784 | [
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] | [
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true,
true
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1
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52,
52,
52
] | 3 | 1 | 0 | [
0,
0,
0
] | [
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PO_6568280615196923968723020 | 6568280615196923968723020705134987361378117855778295159657402968108300195670396946333109596454673966225822642257495967914202098395048406113670911803183916 | 2025-04-16T21:37:17 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -4.924169 | [
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] | [] | null | null | null | null | null | null | 0.362537 | 0.362537 | null | CO_9579921542172138457670082 | 9579921542172138457670082691879916908231615439020056328297924406179245674332574318602936510552224022399118493068642888696252999194544040019026251948219810 | 10827318778212797279715441754561477200646865399738011923724036107474555078357412755781564201736356867790252024939945814892423115887019197603502362495897046 | [
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] | [
true,
true,
true
] | Te3 | Te | A | [
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1
] | [
52,
52,
52
] | 3 | 1 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/1366/MD_1376463900144403309441366.json | null | null | null | {"input": {"NCORES_PER_BAND": "1", "incar": {"POTCAR": "PAW_PBE Te 08Apr2002", "VRHFIN": "Te", "LEXCH": "8", "EATOM": "-223.2721", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "2.200", "POMASS": "127.60", "ZVAL": "6.00", "RCORE": "2.300", "RWIGS": "-1.00", "ENMAX": "174.982", "ENMIN": {"value": 131.236, ... |
PO_6550711827389344360749011 | 6550711827389344360749011565770337920773955087201926575259129542193716938074966987061606943676385242592580417955352521538948502792649606712177929607208877 | 2025-04-16T20:44:25 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -9.935666 | [
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] | [] | null | null | null | null | null | null | 0.053716 | 0.053716 | null | CO_5417604930779004401578636 | 541760493077900440157863606217035070815776907522160877887074824381507105897835386743372987165080023462644946079248615905361476790103478269235597806003371 | 8007681768350905907288611034453267001359097458572410382497441112968564920903695516600213845247952346454896202992539234911410821530404515953261764346046334 | [
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] | [
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true,
true
] | As2 | As | A | [
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1
] | [
33,
33
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"As_0"
] | null | data/MD/2625/MD_1069407408813739374482625.json | null | null | null | {"input": {"NCORES_PER_BAND": "1", "incar": {"POTCAR": "PAW_PBE As 22Sep2009", "VRHFIN": "As", "LEXCH": "8", "EATOM": "-170.1867", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "1.900", "POMASS": "74.92", "ZVAL": "5.00", "RCORE": "2.100", "RWIGS": "-1.00", "ENMAX": "208.702", "ENMIN": {"value": 156.526, "... |
PO_1205536087036163658162463 | 12055360870361636581624636777030378109168222580727608389839503749152477973126856525106357834386031163101006450194204939628759957732549758539049016431821795 | 2025-04-16T21:29:37 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -9.768677 | [
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