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73,
73
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1,
1,
1
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73
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73
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73
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73
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73
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73,
73
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[
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10.0... | [
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[
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PO_4721440835372175767263686 | 4721440835372175767263686303302043113445008672888735496242064647881227835071843119484409882523598064744139922414339100096807753827095876853369397411494007 | 2025-04-16T18:04:10 | DS_r6c6gt2s98xm_0 | 1 | VASP | DFT-PBE | -46.593303 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9754744971563709177432256 | 975474497156370917743225622176309493643551046794977115773354352717226389646559258939486369776855952105658715102838845496484268265423456028332487745933119 | 8594330949168154162509562495819746180232716809851605373582100832026773124251864984928436587986685702695212489747732060021914549401762154089771422516281519 | [
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[
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true,
true
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73,
73,
73,
73
] | 4 | 1 | 3 | [
1,
1,
1
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"defpath_ortho"
] | null | data/MD/5437/MD_1205415552139760354955437.json | null | null | null | {"input": {"encut": {"value": 410, "units": "eV"}, "ismear": 1, "k-point-scheme": "Monkhorst-Pack", "sigma": 0.1}, "hash": "12054155521397603549554376749544068663146915892856033957178945934025863394537247568018721838678075938085825237606574321020334505603322454924913280038133608", "id": "MD_1205415552139760354955437"} |
PO_4719946111545601487292615 | 4719946111545601487292615014540580291979196840101836251148808817342329571511855885300217537800805846679890655652807537799263336541694140301178572136978858 | 2025-04-16T18:45:49 | DS_r6c6gt2s98xm_0 | 1 | VASP | DFT-PBE | -636.486627 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1119755392628045637933254 | 11197553926280456379332543604917471203982688231330230841097386407585314676337076295502604158674829467311013526037106900299264162632505635617130085958452550 | 5286385392229463572469270537760643838192493794580463175402331885168288830099773117093941945473252145951318435632601705409278929355297182076013057530494318 | [
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[
0... | [
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true,
true
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1
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... | 54 | 1 | 3 | [
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PO_4726050301743502344486212 | 4726050301743502344486212269569967645802155509730212214996075525872857876142007420631593906291785378560589346389206108553421229787047666602963987533389279 | 2025-04-16T16:29:35 | DS_r6c6gt2s98xm_0 | 1 | VASP | DFT-PBE | -670.679854 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4104400966999445291865717 | 4104400966999445291865717575185331219351491762728863961645972534111450098525460169619195522816736927553890092868029060891872717176342951790275753121098753 | 10102947293884475081682935163410993363465207231434148741805751718989034286609907600031879344030735656663691881157622058325972051137982476531832058848375603 | [
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... | 60 | 1 | 3 | [
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PO_4720600358424804904283091 | 472060035842480490428309135656809495990669229124622680692355924002189047190334377961255483425256448859255759480159226983720840007247173190462688683116846 | 2025-04-16T20:11:56 | DS_r6c6gt2s98xm_0 | 1 | VASP | DFT-PBE | -46.932903 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1148081089301439498523860 | 11480810893014394985238604945648769135202158273301531998685236088717317177299805991453185229910547615463312001584884757875578230454298010171160539420151826 | 9398404137271606339369970404470090779902071430856842009751538232025908147187428269838106054698141087673950384399056543012472908083624427257974434509438130 | [
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[
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] | [
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true,
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"Ta"
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1
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73,
73,
73,
73
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1,
1,
1
] | [
"defpath_ortho"
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PO_1064440591906725882733967 | 10644405919067258827339676097959590308748451463864759763072588028590482931586588627678314986755314960091981540280593893971090523265304604142501938918863777 | 2025-04-16T21:12:08 | DS_r6c6gt2s98xm_0 | 1 | VASP | DFT-PBE | -632.212147 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5072458129774657236506022 | 507245812977465723650602244078316310596551739897472275870946391561867317510686956967477582348252315253491299985649014037285547178412761130198788314487434 | 12795693239958080085461193601133631010389709957697040359498237879660253196676506321693638675722980922144218935918575043368187962257354191486645668033684980 | [
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[
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[
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[
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[
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[
1.731663,
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[
9.757... | [
true,
true,
true
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1
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73,
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... | 54 | 1 | 3 | [
1,
1,
1
] | [
"bcc.nvt"
] | null | data/MD/5437/MD_1205415552139760354955437.json | null | null | null | {"input": {"encut": {"value": 410, "units": "eV"}, "ismear": 1, "k-point-scheme": "Monkhorst-Pack", "sigma": 0.1}, "hash": "12054155521397603549554376749544068663146915892856033957178945934025863394537247568018721838678075938085825237606574321020334505603322454924913280038133608", "id": "MD_1205415552139760354955437"} |
PO_1022826188812916996889253 | 1022826188812916996889253926889009943003614092194470655226290767707913340781457535635995862240015052289371632402488959946035733620083957128849859998281028 | 2025-04-17T17:56:16 | DS_r6c6gt2s98xm_0 | 1 | VASP | DFT-PBE | -1,508.802553 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4075916391773621535552182 | 4075916391773621535552182392057265539506671506922131055017826858529605941950504085875809126653902893093219845885205732615508422882290241374782355928937269 | 6442863680111407446845052958681483869069999340120711049074187293419309279171054776572350912710947115526234033893409093064919759611280571288780728285446319 | [
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[
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[
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[
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[
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[
13.2472,
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[
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[
13.2686,
... | [
true,
true,
true
] | Ta128 | Ta | A | [
"Ta"
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1
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73,
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73,
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... | 128 | 1 | 3 | [
1,
1,
1
] | [
"bcc.nvt"
] | null | data/MD/5437/MD_1205415552139760354955437.json | null | null | null | {"input": {"encut": {"value": 410, "units": "eV"}, "ismear": 1, "k-point-scheme": "Monkhorst-Pack", "sigma": 0.1}, "hash": "12054155521397603549554376749544068663146915892856033957178945934025863394537247568018721838678075938085825237606574321020334505603322454924913280038133608", "id": "MD_1205415552139760354955437"} |
PO_4730150787709762983758009 | 4730150787709762983758009856989410857407232140779426510071833706096217634850400903408240614242739260204632649155624965842510218157771691469695356618018452 | 2025-04-16T21:57:13 | DS_r6c6gt2s98xm_0 | 1 | VASP | DFT-PBE | -608.558556 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8632340451752007309943991 | 8632340451752007309943991753631972249908418132834995357260718467825449479572684456926770916552071728428182258808669785904904162994241816386674499349909939 | 10910627440455678898686716420803334195570538403648079157879530972018810847690402014807208532530928587143685523310219596837971194301982227603298126362408019 | [
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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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6.385488
],
[
1.646501,
1.442799,
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[
0.... | [
true,
true,
true
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1
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73,
73,
73,
... | 54 | 1 | 3 | [
1,
1,
1
] | [
"bcc.nvt"
] | null | data/MD/5437/MD_1205415552139760354955437.json | null | null | null | {"input": {"encut": {"value": 410, "units": "eV"}, "ismear": 1, "k-point-scheme": "Monkhorst-Pack", "sigma": 0.1}, "hash": "12054155521397603549554376749544068663146915892856033957178945934025863394537247568018721838678075938085825237606574321020334505603322454924913280038133608", "id": "MD_1205415552139760354955437"} |
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