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PO_3098580114005199286150156 | 3098580114005199286150156436463212301647399922469405545696013953267180349886586617382329532562578049334013760463980818970866825774015431872737536144608108 | 2025-04-17T18:06:06 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -23.69021 | [
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PO_9660415328303005061990142 | 9660415328303005061990142532554997574138762397911851553085832802837205058029666906229956102476961025981541586883188434993030514875157639752013978251089883 | 2025-04-16T17:48:31 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -23.690571 | [
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PO_9719189153838975505266893 | 9719189153838975505266893350481013643160230259388832883203074255431231914665065858819105647662326918178623237091715512774375534059065707988192318474175188 | 2025-04-16T20:29:44 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -46.439106 | [
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PO_3783457584611571050411370 | 3783457584611571050411370017154898638214121444978088472029017526271240258573234077736125277648763247164647473826964064280407772290104537139343237188115525 | 2025-04-16T21:43:25 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -346.592525 | [
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PO_3864646591865064547858936 | 3864646591865064547858936748550623441168611018529792751498320305666585793018198514699198610783926398586279453693235704665791881441442450463103450436012620 | 2025-04-16T18:43:26 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -23.690595 | [
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73
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73
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PO_3884026165483119897782017 | 3884026165483119897782017149791404889918725763890777798126485199336826474734676181051789010437991053052625172639563272659368141359993581461555692266128873 | 2025-04-16T17:31:20 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -46.449806 | [
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PO_9904056906883519035652892 | 9904056906883519035652892400400477573812517311357982567704051065250354500886766731140882939127376233895802980169868496577361261484029356807034110285059424 | 2025-04-16T18:16:44 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -46.42286 | [
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PO_3710433745214337217616124 | 3710433745214337217616124931867779352184224623924972154418145977079746848243932468066417269922158914174618077956833230029074462134112871840775156875547461 | 2025-04-16T18:49:27 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -46.445145 | [
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PO_3748910552226059525666509 | 3748910552226059525666509892737960112311562446467270753003339741586249605081118891146902052541502957503877738303055171807867312149556474789212352318198724 | 2025-04-16T21:43:16 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -754.0221 | [
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PO_3270978433059410315844229 | 3270978433059410315844229224870941261662442867843037465777392373594550800360731327200956924609900163928066915691506200398401841756821150942310196714409818 | 2025-04-16T20:28:34 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -46.436262 | [
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73,
73,
73
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1,
1
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PO_3312872291273543817492315 | 3312872291273543817492315182919041652964663242283737736618084098227321161983025334781271234139858702212999091376594459832274120564056845247082428881335271 | 2025-04-16T15:40:09 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -23.69038 | [
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1
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73,
73
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1,
1,
1
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PO_3336202165441873295779164 | 3336202165441873295779164881771417811571851808693636745893359277061942717711560271030612426202172313488552035055248032455237883233005693022631045034928577 | 2025-04-16T21:31:28 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -36.52595 | [
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73,
73,
73,
73
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1,
1,
1
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PO_3321610153507969994917615 | 3321610153507969994917615825071711297115823399077326277558954098276797262497001106722409729636503463884375681326934992485994482434270524789190344033605558 | 2025-04-16T18:06:19 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -556.047132 | [
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[
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true
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1
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PO_3361465707893660405258923 | 3361465707893660405258923237317206110105577035034318342037116451908374169164379064063008427303983849919560943006424213689159885973545603366515445933719029 | 2025-04-16T16:45:28 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -23.688881 | [
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1
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73,
73
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1,
1,
1
] | [
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PO_3411598641752431243517526 | 3411598641752431243517526993354318664260753977861689806908381390150923416723558744636101579159535931672983458859805402762040995939084405948023798407066050 | 2025-04-16T21:13:40 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -43.950003 | [
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73,
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73
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73
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73,
73,
73,
73
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73,
73
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true
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73,
73
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1,
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1
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73,
73,
73,
73
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1
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PO_3546897246552917578198867 | 3546897246552917578198867479905957922595653245215004078111115450794876958966105126490412635028471256042414471075611291526430513330879475422909783800763776 | 2025-04-17T18:48:22 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -72.957807 | [
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true
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73,
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73,
73,
73,
73,
73,
73
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73,
73,
73,
73
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PO_4208756755152246341664634 | 4208756755152246341664634562370718044517160263183837742796360138763443851219921867362500517611659783994338933302459521707984752623405830093208435328606316 | 2025-04-17T18:06:06 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -30.001189 | [
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PO_4278027617964532919901770 | 4278027617964532919901770474699060381054513818256225177220963888133950485531249928795666688603720977067971193171780566393827609104990938593644598335235305 | 2025-04-16T17:10:24 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -82.604907 | [
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PO_4309993244884309236155320 | 4309993244884309236155320673223957009268500875170944662887188255966664476112427606077394950819291648596311941172023684350661037577754363458644348716766113 | 2025-04-16T17:19:33 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -46.437936 | [
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73
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PO_4346291465903059219718943 | 4346291465903059219718943333911007025689971664410256255935492537860185915281416553630840255117215560766051278884295883358873704621075973430711108814041224 | 2025-04-16T17:11:24 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -555.899463 | [
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PO_4354036901481390946013898 | 4354036901481390946013898610922939235930776338428345870011215979675271815694815997527972094190235285944420123221868677379624013953303695211105919519467639 | 2025-04-16T16:48:31 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -23.689792 | [
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73,
73
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1
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PO_4397398687624749822202173 | 4397398687624749822202173732932543946504244822527955645806552353934759273285759158490382372146405213751623214287606353807716121472161656941079724043361358 | 2025-04-16T21:29:37 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -42.143041 | [
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1
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73,
73,
73,
73,
73,
73,
73,
73
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1
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PO_4378689830731705183306092 | 4378689830731705183306092194334669858853064279139444277653330104222510099183425875979363901606346945363657198612665812539634727016189536318254173589041303 | 2025-04-16T18:29:57 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -46.426557 | [
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73,
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73,
73
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1,
1,
1
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PO_4401342863883040269358438 | 4401342863883040269358438907409778324830268862057119894109846849737202569100684936526896481161584300314868043522453042374724151174527595307267606739221633 | 2025-04-16T16:54:28 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -46.44458 | [
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[
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],
[
-0.000013,
-0.000487,
-0.000006
],
[
0.000013,
0.000487,
0.000006
]
] | [
[
0.0144998433371223,
0.0018174338348203164,
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[
0.0018174338348203164,
0.014166340779998978,
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[
0.0006810859588346329,
-0.0021636503460330607,
0.006031607173979804
]
] | true | null | null | null | null | null | 0.000487 | 0.000487 | null | CO_4706444076202941551332255 | 470644407620294155133225550554263925520820846108694469449256553202824307030173705978109457566360103171208024045680968567927822202026012868550582979396605 | 5774473290656833820132250870982610614968895015493246225124825516764804010768132017345223519229745688064138208423067479669518053812726510400469966065679171 | [
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0
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[
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4.21330022812,
0
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[
-0.0054999999702,
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[
2.105,
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[
2.1011,
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0
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[
-0.0094,
2.1146,
2.0949
],
[
0,
0,
0
]
] | [
true,
true,
true
] | Ta4 | Ta | A | [
"Ta"
] | [
1
] | [
73,
73,
73,
73
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"Elastic_FCC/FCC_deformed_93"
] | 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_4416928969286766111908152 | 4416928969286766111908152197783022837233462949541470993022756035656028014558088409419932612014425782544460472326062956516125710622846099075094287758641412 | 2025-04-16T19:56:37 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -23.689367 | [
[
-0.00044,
0.000003,
-0.000002
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[
0.00044,
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0.000002
]
] | [
[
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0.0010996041117616088
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[
-0.0018591333572903427,
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0.0009963383432738703
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[
0.0010996041117616088,
0.0009963383432738703,
0.0039614171855977195
]
] | true | null | null | null | null | null | 0.00044 | 0.00044 | null | CO_7574598144274459827842422 | 757459814427445982784242299802801527961968963761843697101750133294371117952669360063759516772771981080475816415416206053938126604600296030625023433927174 | 757459814427445982784242299802801527961968963761843697101750133294371117952669360063759516772771981080475816415416206053938126604600296030625023433927174 | [
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[
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[
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3.30480003357
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[
0,
0,
0
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[
1.6585,
1.6597,
1.6524
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] | [
true,
true,
true
] | Ta2 | Ta | A | [
"Ta"
] | [
1
] | [
73,
73
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"Elastic_BCC/BCC_deformed_84"
] | 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_4412638730934965519272656 | 4412638730934965519272656064465103593886980476415655047941079666275304679438993637250707696554193222538066628830619526603519948357836988394632859063477403 | 2025-04-16T17:35:02 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -46.442315 | [
[
-0.00079,
-0.000901,
0.000821
],
[
0.00079,
0.000901,
-0.000821
],
[
-0.00026,
0.000434,
0.000757
],
[
0.00026,
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-0.000757
]
] | [
[
0.015314703561051989,
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[
0.002750127509537555,
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[
-0.002546710485615894,
-0.001781488983764355,
0.007262701158496395
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] | true | null | null | null | null | null | 0.001453 | 0.001182 | null | CO_1053334554487708907461416 | 10533345544877089074614161510369374833628203100478063444640133985814672127100052245439465349424385087927015605428918607696087976436756761272120068517239285 | 1828894940601655741304021678957604729128028757082991825641329360230221895832677401508863909142404231903858490801700297196850077357454035475114811339358060 | [
[
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0,
0
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[
-0.0190999992192,
4.2062997818,
0
],
[
0.0172000005841,
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4.1968998909
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] | [
[
2.1149,
0.0061,
2.0984
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[
2.0967,
2.1031,
0
],
[
-0.0009,
2.1092,
2.0984
],
[
0,
0,
0
]
] | [
true,
true,
true
] | Ta4 | Ta | A | [
"Ta"
] | [
1
] | [
73,
73,
73,
73
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"Elastic_FCC/FCC_deformed_55"
] | 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_4809170315861702310003215 | 4809170315861702310003215624497543902521901208807266092846307603812537943395511084788060864384700978012525267537069835604240083812242425062364428680339924 | 2025-04-16T17:52:39 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | 3.463071 | [
[
0,
0,
0
],
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
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] | [
[
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0,
0
],
[
0,
4.636996554281515,
0
],
[
0,
0,
4.636996554281515
]
] | true | null | null | null | null | null | 0 | 0 | null | CO_5501601038375213080334687 | 5501601038375213080334687831780497147309237258858476798027223572865849642979084502841890764065873171690988575681768281363049726040320865189811741609045491 | 3370937657776216582178423556279600645924501938442876592160271983783884801601426246342567485011418959186303221491565623193389803599193830382639877382630973 | [
[
3.2,
0,
0
],
[
0,
3.2,
0
],
[
0,
0,
3.2
]
] | [
[
0,
0,
0
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[
1.6,
1.6,
0
],
[
1.6,
0,
1.6
],
[
0,
1.6,
1.6
]
] | [
true,
true,
true
] | Ta4 | Ta | A | [
"Ta"
] | [
1
] | [
73,
73,
73,
73
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"Volume_FCC/FCC_3.2"
] | 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_4830185714489717165841345 | 4830185714489717165841345083851093329716151592164002374575472443738479993862019358445312369932771929825913050462898705589666753523355402186531477004734339 | 2025-04-16T16:03:51 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -46.052258 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.1277681607273644,
0,
0
],
[
0,
0.1277681607273644,
0
],
[
0,
0,
0.1277681607273644
]
] | true | null | null | null | null | null | 0 | 0 | null | CO_1196109761998740266230980 | 11961097619987402662309805305211017697915318675189839671430876156795636911472123867329167353503774885783734895325451753582213474964403838744251184906469703 | 6548035984036210341263366974252170052616318547164362036410028530654611827397999019790824389171194458472453573253250333284448433006471592145398712779217354 | [
[
4.1,
0,
0
],
[
0,
4.1,
0
],
[
0,
0,
4.1
]
] | [
[
0,
0,
0
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[
2.05,
2.05,
0
],
[
2.05,
0,
2.05
],
[
0,
2.05,
2.05
]
] | [
true,
true,
true
] | Ta4 | Ta | A | [
"Ta"
] | [
1
] | [
73,
73,
73,
73
] | 4 | 1 | 3 | [
1,
1,
1
] | [
"Volume_FCC/FCC_4.1"
] | 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_4852473827020198675822507 | 4852473827020198675822507269558370944223240140866803065326026535222064128304220833071903319912720384179738995259260364092052846752409397006625392825410494 | 2025-04-16T21:51:46 | DS_rgtu2lkgv5rq_0 | 1 | VASP | DFT-PBE | -4.781324 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.7103933192032756,
0,
0
],
[
0,
3.7103933192032756,
0
],
[
0,
0,
3.7103933192032756
]
] | true | null | null | null | null | null | 0 | 0 | null | CO_4560173248121398894510421 | 4560173248121398894510421055746499000168371455299925833231773616046474889505022320757416102825871713112055265972933715617677713704409609531413295170560217 | 4560173248121398894510421055746499000168371455299925833231773616046474889505022320757416102825871713112055265972933715617677713704409609531413295170560217 | [
[
2.6,
0,
0
],
[
0,
2.6,
0
],
[
0,
0,
2.6
]
] | [
[
0,
0,
0
],
[
1.3,
1.3,
1.3
]
] | [
true,
true,
true
] | Ta2 | Ta | A | [
"Ta"
] | [
1
] | [
73,
73
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"Volume_BCC/BCC_2.6"
] | 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"} |
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