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PO_4984444993635973983348157 | 4984444993635973983348157790083628166636973935255999775373889770309869478972127760274745392133299485044009167059217349565610523654123740128737379115511734 | 2025-04-17T18:16:17 | DS_48yn17885mdi_0 | 1 | VASP | DFT-PBE | -29.537939 | [
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PO_4615817572787001432558699 | 4615817572787001432558699067822702241764909690050610535720585036500222819167202629521731628844417500155358355640012630478164668803996273942666867906850813 | 2025-04-16T18:52:56 | DS_48yn17885mdi_0 | 1 | VASP | DFT-PBE | -29.725114 | [
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[
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PO_4646568919223899744564139 | 464656891922389974456413987428038766998482444179612410002165113612395352336098234853824853353600808823893207434592536153273962471971700938753321482270287 | 2025-04-16T17:54:28 | DS_48yn17885mdi_0 | 1 | VASP | DFT-PBE | -57.168486 | [
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[
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PO_4629491156145488632509619 | 4629491156145488632509619499457485117239753192045922880657682972162744585835129646818231135887504477962147014923629107198460952764357333933078292139907891 | 2025-04-16T22:03:29 | DS_48yn17885mdi_0 | 1 | VASP | DFT-PBE | -28.740675 | [
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[
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PO_4630107288579889114268574 | 4630107288579889114268574985772637372303888882629170707069523489848410341894411550004299140414883658814757338445382184177533604610799040558181521291588253 | 2025-04-16T21:21:56 | DS_48yn17885mdi_0 | 1 | VASP | DFT-PBE | -59.39137 | [
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[
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[
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PO_4663532089775277704846373 | 4663532089775277704846373966435141108283743205683506980737074080681436409475455469024218689613686802777113173232163936514468412893021614550155084694502871 | 2025-04-16T19:00:21 | DS_48yn17885mdi_0 | 1 | VASP | DFT-PBE | 0.021028 | [
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PO_4661551029895826630951099 | 4661551029895826630951099104066616639387219032083755562622135823357306809953310582316695480223925821534337638182675173234918488131158248690898923319042283 | 2025-04-16T17:25:18 | DS_48yn17885mdi_0 | 1 | VASP | DFT-PBE | -270.582147 | [
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PO_4702889002604186406926382 | 4702889002604186406926382744336453995071889552794103908642674650538128028015015987246185424632488547232586386022299751751115277974576837369014722693396488 | 2025-04-16T21:22:14 | DS_48yn17885mdi_0 | 1 | VASP | DFT-PBE | -28.931114 | [
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PO_1063704592100440262082799 | 10637045921004402620827996440813981845181742812545283934930437007732771616603070338762091636390223766189067032913891651742343563859112326696978577515424607 | 2025-04-16T18:55:31 | DS_48yn17885mdi_0 | 1 | VASP | DFT-PBE | -29.530131 | [
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[
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PO_5601380144900021585918732 | 5601380144900021585918732024423419060572650412938509678403466265572819187482533583291013343696882634268606977611419069894591482850785313034152376509794402 | 2025-04-16T16:04:57 | DS_48yn17885mdi_0 | 1 | VASP | DFT-PBE | -0.060837 | [
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PO_1049862274099586896425051 | 10498622740995868964250513318600712623900394020648972917293153840351919082328635564565831953473688697368091817318597987554481919367534895283826331369156309 | 2025-04-16T21:31:28 | DS_48yn17885mdi_0 | 1 | VASP | DFT-PBE | -3.012409 | [
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PO_1107997475121518325013309 | 11079974751215183250133090365291035903542011981514221656945592888156949421810629311895826395659489117530694813410981300552357892291196746011899577667738485 | 2025-04-16T21:52:07 | DS_48yn17885mdi_0 | 1 | VASP | DFT-PBE | -51.927533 | [
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PO_1108145569198134653851040 | 11081455691981346538510408553670076790496538237627514396486580970148507795077032402234850551934411624841166230169630960364233614021836200945160269311898100 | 2025-04-16T21:57:13 | DS_48yn17885mdi_0 | 1 | VASP | DFT-PBE | -0.048479 | [
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PO_5625698999441849150272082 | 5625698999441849150272082524215376882403339652005163170183137453317570726806869996661375724967071889956812635274893570595266014334537620316976508186664330 | 2025-04-16T20:04:36 | DS_48yn17885mdi_0 | 1 | VASP | DFT-PBE | -29.697352 | [
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[
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PO_5629700613996455953569885 | 5629700613996455953569885931173089359616237481201236602942571639918143098056797303348736254300555487907728421090432552720121117723347213068278550054378820 | 2025-04-16T17:47:42 | DS_48yn17885mdi_0 | 1 | VASP | DFT-PBE | -29.52533 | [
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[
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[
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PO_1112565626341701391169379 | 11125656263417013911693791385604480935738146013708322391392961213347658132216551667075979842791742885948367635886994647351874629031248176030818311471173709 | 2025-04-16T18:54:02 | DS_48yn17885mdi_0 | 1 | VASP | DFT-PBE | -58.082848 | [
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[
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[
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PO_5667605036905642320466422 | 5667605036905642320466422216842342252296575627491173908475979929542499882423151136757158030197760125070983065131743810518688609456517479579240399941681412 | 2025-04-16T20:41:37 | DS_48yn17885mdi_0 | 1 | VASP | DFT-PBE | -3.012409 | [
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] | [] | null | null | null | null | null | null | 0.000017 | 0.000017 | null | CO_3592499679621332864923500 | 3592499679621332864923500811757728066519455052132922622341239738089652106102344654842288493523208136421912563272233994812801214679191799510888842459888643 | 3592499679621332864923500811757728066519455052132922622341239738089652106102344654842288493523208136421912563272233994812801214679191799510888842459888643 | [
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12
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PO_5723699365555896347250360 | 5723699365555896347250360873678732885818325224023925456925245999818382323673237074783828494813883224357416569551722632514010902154874389959774351631276824 | 2025-04-16T21:52:07 | DS_48yn17885mdi_0 | 1 | VASP | DFT-PBE | -30.013273 | [
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PO_5907853599267945963973962 | 590785359926794596397396251627651741377686902588117154947792686881193422694727893871542969645710739772449059484871842229305224791940768002553466107645132 | 2025-04-16T21:43:25 | DS_48yn17885mdi_0 | 1 | VASP | DFT-PBE | -29.916019 | [
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[
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PO_5921188591305625302293907 | 5921188591305625302293907615014174890403778244510955592250142953879996386943459908853030916214590494637013482832583921968160408785612035030892237716095697 | 2025-04-16T18:21:24 | DS_48yn17885mdi_0 | 1 | VASP | DFT-PBE | -29.519801 | [
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[
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[
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PO_5939744607938014952955045 | 5939744607938014952955045036777458147919746909949149477889727406537073498292787077430242787736632721203568023764056012870486605647119736012509279797027646 | 2025-04-16T20:04:30 | DS_48yn17885mdi_0 | 1 | VASP | DFT-PBE | -29.867804 | [
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[
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],
[
0.000016,
-0.0... | [] | null | null | null | null | null | null | 0.027564 | 0.011793 | null | CO_3991601622163468047971730 | 3991601622163468047971730687324722757305787023093480988183403713122374574703735776618524826755722937005556980657230543093889054935921832127288624658154242 | 1883448753041622814781395650598399624462029871370990431474930013578706113621026324990671271831716216205439974519461266162418343024454803666405966607972462 | [
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... | [
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12
] | 20 | 1 | 0 | [
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PO_5950371767730146816064316 | 5950371767730146816064316393527246526109575571842837438293239662669608280042903095641209709612261206346220584699960035297171891555700712980832238829849331 | 2025-04-16T17:41:29 | DS_48yn17885mdi_0 | 1 | VASP | DFT-PBE | -30.084805 | [
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[
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],
[
-0.000017,
... | [] | null | null | null | null | null | null | 0.149389 | 0.027703 | null | CO_5339805058299430488994955 | 5339805058299430488994955102511744128862195255647563754909965851846146750099026973109428399488226746711486451731267336834635876583840598650156914930501305 | 8734700335365265446977946451679847529238121697252510596499097839659544066421261657697764747034539482924529655642925907311473486820208009394115890792267375 | [
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[
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[
4.78444,
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[
6.37926,
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... | [
true,
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] | Mg20 | Mg | A | [
"Mg"
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1
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12,
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12
] | 20 | 1 | 0 | [
0,
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0
] | [
"2_GSFE_and_stable_SF__GSFE_pyr1__y_dir__01"
] | null | data/MD/8517/MD_5369515231148945655558517.json | null | null | null | {"input": {"incar": {"# NBANDS": "16", "ADDGRID": "T", "SYSTEM": "system_name", "PREC": "Accurate", "ISTART": "0", "ICHARG": "2", "LASPH": "T", "ISPIN": "2", "LORBIT": "10", "ENCUT": "400", "NELM": "100", "NELMIN": "4", "# NELMDL": "-5", "EDIFF": "1E-6", "LREAL": "F", "VOSKOWN": "1", "NSW": "50", "ISIF": "3", "EDIFFG... |
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