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73
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73
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1
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73
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1
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73
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PO_4677788155022911801066509 | 4677788155022911801066509425877936322872277303404831073831292175227688953614004484653288267813017276084802703771080918636024889408592424844880223931689025 | 2025-04-16T21:44:51 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -345.383994 | [
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73
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PO_1064976013672224372054314 | 10649760136722243720543143630129729377453579492407859715165448223500899449697650726265564176303748532443184038779708082331192910001761326377354791222611159 | 2025-04-16T20:04:47 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -23.690597 | [
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73
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PO_1066557921968329237179424 | 10665579219683292371794247417983171327175052794048818084179761348296804326987666115786036936882922740438342332814468326571773845252347600658368061479560639 | 2025-04-17T18:37:27 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -279.246939 | [
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PO_1067139020456562670618768 | 10671390204565626706187688675924995021739790136891167883683106949245989427946083121841511431846934098632924449744801850141278295401203934856885629957205021 | 2025-04-16T18:44:30 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -279.635146 | [
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PO_1075083622718521700548667 | 10750836227185217005486673304550340209077827700200698398210763715846091454851769103527963389223210914041874958680277811056340859960041109155635323701331050 | 2025-04-16T15:42:51 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -23.68986 | [
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73
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PO_5104410504507178692357566 | 510441050450717869235756622482507324425632295723019095151669057994805390946161914870820335495778861282852126816293149477502562719081044208334339879127929 | 2025-04-16T21:43:25 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -346.367123 | [
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PO_1077281513103755423733471 | 1077281513103755423733471738377906328307510207681995575778064966812661402057890654805434253184481121356430420494177867286473839832657487727935812050927088 | 2025-04-16T20:40:51 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -11.197201 | [
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73,
73
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1,
1,
1
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PO_5116874171287971712645548 | 5116874171287971712645548764900838470449228037841139981301247579605554493658897092634141612236861454249209102722486435400017890657463146341105501632714331 | 2025-04-16T22:04:30 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -23.689761 | [
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[
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73,
73
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1,
1,
1
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PO_5121491486349221953777027 | 5121491486349221953777027537344002423258008654211619539913387176903786476651189536619632268737687850684516311243492618489691852189988353099359752739858647 | 2025-04-16T20:48:22 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -23.69061 | [
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1
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73,
73
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1,
1,
1
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PO_5142363316636540268406145 | 5142363316636540268406145246084330796649610891051924815164238319371091208987757260933300073403906360785109019027249392212891278272977091413899962590360663 | 2025-04-17T18:06:06 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -23.688755 | [
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73,
73
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1,
1,
1
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PO_1080692060540673957465841 | 10806920605406739574658417049936451666991824210761962896301470026982092310339546606814985149300909455295786105703909924051953848413859659950954682647066112 | 2025-04-16T16:05:31 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -46.438768 | [
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true,
true
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73,
73,
73,
73
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1,
1,
1
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PO_5147725453590098486935412 | 5147725453590098486935412544187016125098683114152292850004692311479634968870185576018756900372352469782519614229881539731154862618188645852226879294125124 | 2025-04-16T19:57:32 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -46.436613 | [
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73,
73,
73,
73
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1,
1,
1
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PO_1081285989647180964481408 | 10812859896471809644814088771211247501408770170896561396169071011934153847389086477997949057390835451573059619835779477559512210629920265773842353389129685 | 2025-04-17T17:45:49 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -46.436378 | [
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73
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PO_1097795331325373791954033 | 10977953313253737919540335000638955526818019283457855714723973886241478478132475593313477968675790732293957030055994331731091384502448141950546646828352238 | 2025-04-16T18:01:58 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -631.019667 | [
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PO_1040358816533095713006662 | 10403588165330957130066627259141307375132827114410121955399681527921563498119897048043052894826975485994157432810159216890117519042417578954038607560036672 | 2025-04-16T17:03:14 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -23.689613 | [
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PO_5428182306053149048541170 | 5428182306053149048541170775579485008035229682449644742693829979072884350376108902031982889158422534534310456763538765786257874185149889822453536081728347 | 2025-04-16T21:37:22 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -46.426795 | [
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PO_5430766269749690039689708 | 5430766269749690039689708180411536668263540120757911466142074019917587080818429066257120904358952119753256608339005199085408210645528348354597629003600349 | 2025-04-16T19:57:50 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -46.44004 | [
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73
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PO_1044087839373670286946487 | 10440878393736702869464877867238476031690099005804798491883472325620648368122315149628871431615291680631546695682399427133093224798174223680375689130138696 | 2025-04-17T18:37:27 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -46.43839 | [
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73,
73,
73
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PO_1043630558864992117646718 | 10436305588649921176467185898267982779344684382156651304409646339315004649543623121418724328446232214715266415294080463724578488231995234264400090963871898 | 2025-04-17T18:16:17 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -7.989166 | [
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PO_5514401168548206141668479 | 5514401168548206141668479757209187656272018978052266336463049552915631486014765392589040766763501163664901442063932283608635554913675979763792154060900057 | 2025-04-17T18:16:17 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -23.690957 | [
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73
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PO_1138966922769775753693775 | 11389669227697757536937757978294268614027689422903615406927682963212158894257923257925396647660110140875552287347507498253007663185702693990483809410465807 | 2025-04-16T15:43:59 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -23.690561 | [
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73,
73
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PO_1139291390891001695132064 | 11392913908910016951320645385359641613918369818236688561322543670479516620624933712429694894816773518881391024847364956755720971896622756279649009629227583 | 2025-04-16T21:13:40 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -23.690097 | [
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73,
73
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1
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true
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73,
73
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1,
1,
1
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PO_5968295921253504419861718 | 5968295921253504419861718446179311040105049365246706612946939823674185184069139320125327943927038580851870262288034074848496497696132295656132671221653190 | 2025-04-17T17:45:49 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -9.164691 | [
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73,
73,
73
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1
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PO_1139418416425708747262857 | 11394184164257087472628576225651495095189965180782908702082406791385410581968832586380037945152021834339078124449350786216137259776852692981202890033987392 | 2025-04-16T18:29:07 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -23.6904 | [
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73,
73
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1,
1,
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PO_5948781517921836587529718 | 5948781517921836587529718030257127725269123964606189363369283188129335361491854009503335999745112894027755525439036704125178768020983402160471235387729655 | 2025-04-16T21:04:14 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -46.438799 | [
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73
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1.25
],
[
2.5,
0,
3.75
]
] | [
true,
true,
true
] | Ta8 | Ta | A | [
"Ta"
] | [
1
] | [
73,
73,
73,
73,
73,
73,
73,
73
] | 8 | 1 | 3 | [
1,
1,
1
] | [
"Volume_A15/A15_5.0"
] | null | data/MD/5724/MD_4115339512275664497825724.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"} |
PO_5928182075279379598949455 | 5928182075279379598949455375773031271864667640881857430541937769788102955063928936287250941859018296806139234492769299179843428522274499982202681130105543 | 2025-04-17T18:26:41 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -23.690622 | [
[
0.000419,
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-0.000001
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[
-0.000419,
0.00042,
0.000001
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[
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[
0.000022837681891606838,
0.0006261606785268602,
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] | true | null | null | null | null | null | 0.000593 | 0.000593 | null | CO_6828279380009913634767625 | 6828279380009913634767625361683855204864587863606499910056482260700776167383262096820058939636177393559443447434131418355263533156000369013233120923188330 | 6828279380009913634767625361683855204864587863606499910056482260700776167383262096820058939636177393559443447434131418355263533156000369013233120923188330 | [
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0
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[
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[
0,
0,
0
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[
1.6518,
1.6576,
1.6678
]
] | [
true,
true,
true
] | Ta2 | Ta | A | [
"Ta"
] | [
1
] | [
73,
73
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"Elastic_BCC/BCC_deformed_69"
] | null | data/MD/5724/MD_4115339512275664497825724.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"} |
PO_1146656369654786944854971 | 114665636965478694485497179441799230064640869850177007103671658473178475672364498044835957042902898777680656694389950254408836163761838177379286441107844 | 2025-04-16T20:04:36 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -753.865255 | [
[
-0.437757,
-0.090743,
0.15803
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[
0.449605,
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-0.828991
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[
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0.877711
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[
2.144694,
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0.075882
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[
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0.532786,
0.378598
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[
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-0.048956
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[
... | [
[
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[
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[
-0.000022856406418984488,
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0.018261369951454484
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] | true | null | null | null | null | null | 2.251399 | 1.034747 | null | CO_2991534703356880842763648 | 2991534703356880842763648698398045731861211058982122859726378269041916969215721180958259349204109987831658904040491646852421323486490438695385998948572915 | 3112884152662983233502635490389619511114512962352165772450227080269677284065166712083519165854172642858841860950417214052803379775084919151769732825830657 | [
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0,
0
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[
0,
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0
],
[
0,
0,
10.6000003815
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[
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[
2.61654,
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[
1.39595,
2.61446,
10.52477
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[
3.90381,
2.6756,
0.06766
],
[
0.05742,
1.31249,
2.58872
],
[
0.05697,
4.05163,
2.67585
],
[
2.58852,
10.55529,
... | [
true,
true,
true
] | Ta64 | Ta | A | [
"Ta"
] | [
1
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
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73,
73,
73,
73,
73,
73,
73,
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73,
73,
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73,
73,
73,
73,
73,
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73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"Displaced_A15/A15_6"
] | null | data/MD/5724/MD_4115339512275664497825724.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"} |
PO_1149116823465503486427736 | 11491168234655034864277366036171278875700018786517873778443732530810310433248303627847771985850409835905593786443429781280014812386816231800047139582077757 | 2025-04-16T21:17:32 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -346.582564 | [
[
0.001297,
0,
-0.000868
],
[
0.002338,
0,
-0.000918
],
[
0.002338,
0,
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[
0.004037,
0,
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[
0.004037,
0,
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],
[
-0.00151,
0,
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],
[
-0.00151,
0,
-0.00104
],
[
0.00... | [
[
-0.005986799379965088,
0,
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[
0,
-0.007507187312466369,
0
],
[
-0.00018476739465352212,
0,
-0.000010885191915540404
]
] | true | null | null | null | null | null | 0.004255 | 0.002008 | null | CO_1005312782781929360521679 | 10053127827819293605216794498782546386655271231083904840317944980981999857898094020462464482911435874284073094299367736666386850901389947686435398959662786 | 123461826826081963410296836367969192974021603734879286010441583407626833230629527025163483064794797330101058159398705463946625093351130284248056028304278 | [
[
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0,
0
],
[
0,
4.69518995285,
0
],
[
0,
0,
39.8400001526
]
] | [
[
0.9892,
0,
2.72001
],
[
0.00727,
2.34759,
4.07221
],
[
2.88247,
2.34759,
4.07221
],
[
0.17997,
0,
0.18416
],
[
3.05517,
0,
0.18416
],
[
1.87083,
2.34759,
1.32742
],
[
4.74604,
2.34759,
1.32742
],
[
... | [
true,
true,
true
] | Ta30 | Ta | A | [
"Ta"
] | [
1
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73
] | 30 | 1 | 3 | [
1,
1,
1
] | [
"GSF_112/GSF_112_relax_0.5"
] | null | data/MD/5724/MD_4115339512275664497825724.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"} |
PO_1153815046420546121138197 | 11538150464205461211381973727412674471836187537502584666578972830384423878242150346031493498816094301398148277649353054098347076233941572999337348843119977 | 2025-04-17T18:06:06 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -23.690599 | [
[
0,
-0.000002,
0.000434
],
[
0,
0.000002,
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]
] | [
[
-0.0012372855615694677,
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],
[
-0.0009893540945620071,
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],
[
-0.00022347723425225003,
-0.0009980422752652364,
-0.004381420817696655
]
] | true | null | null | null | null | null | 0.000434 | 0.000434 | null | CO_1159494067155433558961520 | 11594940671554335589615202699180053298745816729353404249169937345594385689964096355047148181568739473766167890785019311078810305000264077081178158173699335 | 11594940671554335589615202699180053298745816729353404249169937345594385689964096355047148181568739473766167890785019311078810305000264077081178158173699335 | [
[
3.30819988251,
0,
0
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[
0.00719999987632,
3.32559990883,
0
],
[
0.00159999995958,
0.00719999987632,
3.32410001755
]
] | [
[
0,
0,
0
],
[
1.6585,
1.6664,
1.6621
]
] | [
true,
true,
true
] | Ta2 | Ta | A | [
"Ta"
] | [
1
] | [
73,
73
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"Elastic_BCC/BCC_deformed_59"
] | null | data/MD/5724/MD_4115339512275664497825724.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"} |
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