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PO_1065484912617144831919209 | 10654849126171448319192095052590587076089559129283600152175964481687461812647617124770771404046993243685537695981216694558372361040493874181041759947806688 | 2025-04-16T17:50:00 | DS_r6c6gt2s98xm_0 | 1 | VASP | DFT-PBE | -18.639504 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1155320076572383467047332 | 11553200765723834670473326630145982574280035273464921744640239865270165792532377790586794012316703814524195263544935211283462498911281478079230137471942503 | 13052162715037114726964388565320367036508918792960233341801548520337125678689267570175448116574298169557017681320243965170237392927371070852522370521991979 | [
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73,
73,
73
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1,
1,
1
] | [
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[
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73,
73
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1
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[
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[
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[
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true
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PO_4775095225069227778559055 | 4775095225069227778559055869365269114777639386411126826776910310504541392987164902072262278327484333475198505787598704538785937479385157995927270382981505 | 2025-04-16T20:28:32 | DS_r6c6gt2s98xm_0 | 1 | VASP | DFT-PBE | -692.465887 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9566016351530954076745019 | 9566016351530954076745019090240830696088926236747615576979177998489275592209764781826608858197832372113162878726794317821591295666297322110271546532234571 | 6437442384123827963644328181154449344629958408133778423558703268540273377198274814422013862520039495230646338466070962295556975726380370670169371080976295 | [
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PO_4777936896834251291242668 | 4777936896834251291242668261143833114952303653970440496170544601788733994457302189235584961020412106540108549900341633206569219543043531981006259453033259 | 2025-04-16T18:16:02 | DS_r6c6gt2s98xm_0 | 1 | VASP | DFT-PBE | -23.625135 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4474887532983802785819078 | 4474887532983802785819078100050628746934799135701885383076362486775416203502292365710760881518397515218057904000731299780501651120006034529248799565416391 | 4474887532983802785819078100050628746934799135701885383076362486775416203502292365710760881518397515218057904000731299780501651120006034529248799565416391 | [
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PO_4782032209404454549534088 | 4782032209404454549534088763550164625581004508748802990840271885283832976194239829899993892309378946511435817235536587385372119448888476779819950285683565 | 2025-04-16T21:37:17 | DS_r6c6gt2s98xm_0 | 1 | VASP | DFT-PBE | -10.875223 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1176744294868357166695477 | 11767442948683571666954774431776673540659990354739221359156693868866845213459622530762425542526000834075531126122480722628247599405513079054494210304579663 | 11767442948683571666954774431776673540659990354739221359156693868866845213459622530762425542526000834075531126122480722628247599405513079054494210304579663 | [
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73
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PO_1068282483309844982921757 | 10682824833098449829217571727570619050747926228171507451411918064839838966123486179437955562847828608000696678640518926736332283129178539110992090687937010 | 2025-04-16T16:08:11 | DS_r6c6gt2s98xm_0 | 1 | VASP | DFT-PBE | -1,504.19384 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1202159198481714918623070 | 12021591984817149186230706033363434965577212299534013988750743774108077803166069897243129905667196533759221269165151486274067921671222623862543808182312916 | 7838433142856048397090272965351117876221383101351782009310399381520560641620756892753338095736827926575371565413304775784243379857536673466122818587867221 | [
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[
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73
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[
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[
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true,
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PO_4501828761921615294397628 | 450182876192161529439762818571386289581711812940356971060953694521880727673105353335827145176387026836947340232317903523458611345377517127945916631473958 | 2025-04-16T16:32:30 | DS_r6c6gt2s98xm_0 | 1 | VASP | DFT-PBE | -11.522237 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1171042192567260938209784 | 11710421925672609382097846963056490809223304522332500141383312953122400458189729121963297160310147959292051517871142354006665563655187611697073953872508287 | 11710421925672609382097846963056490809223304522332500141383312953122400458189729121963297160310147959292051517871142354006665563655187611697073953872508287 | [
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PO_4789971312004723834880744 | 4789971312004723834880744278188497932693307952339482444967727778047399970491413668169681624916415152741032267644839456003161475346590079017429433968491635 | 2025-04-16T18:14:37 | DS_r6c6gt2s98xm_0 | 1 | VASP | DFT-PBE | -10.557307 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1302215112477079915533707 | 13022151124770799155337075588698515116918683972806618157787556823984674125767922709578728078919400137582736351988557289294449325617733602000103827567028110 | 13022151124770799155337075588698515116918683972806618157787556823984674125767922709578728078919400137582736351988557289294449325617733602000103827567028110 | [
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[
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[
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[
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PO_5014102323468505641781756 | 5014102323468505641781756421593699866555548538642927011722931622193483041982441366046032608784393688271496637923462853009593226056265867981011856612632061 | 2025-04-16T17:56:50 | DS_r6c6gt2s98xm_0 | 1 | VASP | DFT-PBE | -11.504511 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5617451179821431065998882 | 5617451179821431065998882797594585147663874805560680678745213068010693513676200755144638318676390572534916966672676620585904919223732039188976929255480991 | 5617451179821431065998882797594585147663874805560680678745213068010693513676200755144638318676390572534916966672676620585904919223732039188976929255480991 | [
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PO_5014223586093513969819442 | 5014223586093513969819442955768368095016772722974598264916917733222015405788508085001163089277232460171613770833168817955261003807479843055728298315083480 | 2025-04-16T17:32:22 | DS_r6c6gt2s98xm_0 | 1 | VASP | DFT-PBE | -45.951542 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9922603811436977867506702 | 9922603811436977867506702893365438903408158629138991871655626999592965685774016061018180958897537902506123570348412742163652337813224202156357375540570783 | 10875446357124782604032826935480805395437816746285591213139386510537999741434651138177269105364075366968923183598106977832822863889010922722547009128598356 | [
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PO_5022455086554242854382141 | 5022455086554242854382141523076035651643721465977108526461089586189123640423760817427427891444298841928018654503020272610816535711019963459958714104836521 | 2025-04-16T16:25:26 | DS_r6c6gt2s98xm_0 | 1 | VASP | DFT-PBE | -23.625027 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9607205980188882899608699 | 9607205980188882899608699792381572527385521879410824730473870825104093386330983664524534820650538493663802631098249286412510309356346758436903672624634648 | 9607205980188882899608699792381572527385521879410824730473870825104093386330983664524534820650538493663802631098249286412510309356346758436903672624634648 | [
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73
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PO_5022404513770413956561631 | 5022404513770413956561631423488404581206489789967294612295843213435995229577002764854320968098358312768364116858827486041903396987120731491789845186861641 | 2025-04-16T21:44:51 | DS_r6c6gt2s98xm_0 | 1 | VASP | DFT-PBE | -46.310281 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7106198760925603634962216 | 7106198760925603634962216839889148733096494273609807138491477439509706972118855371085618558550236956776766933474165989816685142714509327430396659212567112 | 1567267244677150347896302996528615827687638069914042831660299443382583365334972805983547915549054930636060026139674371132403586878088763106723904037494526 | [
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73
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1
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PO_5008704346351106680415710 | 5008704346351106680415710173305638109468404152598327856958103077148856482971227164427103980234397530808712944285912163784306885694158189819282128643138752 | 2025-04-16T17:10:53 | DS_r6c6gt2s98xm_0 | 1 | VASP | DFT-PBE | -57.000042 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2373639538687273031712181 | 2373639538687273031712181869724030856822560203113865857158491246639711526408135031314634169965124825432487466660830595819248218596363602267072428494560492 | 4292465049784121788931082504904842268044358439950480342671020739325867304768162441035352169188132075411132496584648655256928303853911874897228612471126746 | [
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[
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[
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73,
73,
73,
73,
73,
73,
73,
73
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73,
73
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1,
1,
1
] | [
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73
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1,
1,
1
] | [
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... | 128 | 1 | 3 | [
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[
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true,
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... | 54 | 1 | 3 | [
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73,
73
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1,
1,
1
] | [
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[
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[
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"defpath_trigo"
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PO_5085449276246386960591681 | 5085449276246386960591681002768960569213770220308467414480244647893563057797790923390692013984413672303421327469463219035722328217671680711817445621434278 | 2025-04-16T16:49:28 | DS_r6c6gt2s98xm_0 | 1 | VASP | DFT-PBE | -20.645971 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1063566426073705473885735 | 10635664260737054738857358678948173640366987407262238629936621226380607507601256819229345863241987718295658297380172762287705148879599478877949907534244822 | 9254956565571326525122643039191710556299411921633472008674030424230561707543551217105694876743856544806678876186854442349173221226505883280065103295776072 | [
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11.284,
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[
0,
10.978002022,
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[
0,
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9
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[
4.5,
4.5,
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[
6.784,
4.5,
4.5
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[
5.642,
6.478,
4.5
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] | [
true,
true,
true
] | Ta3 | Ta | A | [
"Ta"
] | [
1
] | [
73,
73,
73
] | 3 | 1 | 3 | [
1,
1,
1
] | [
"eos_trimer-triangle"
] | 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_5084411174925414729351042 | 5084411174925414729351042437821694639415249826487156151520728611704086563948582229302604836092054612453978823995671731080110682403063327774449283042882081 | 2025-04-16T17:06:23 | DS_r6c6gt2s98xm_0 | 1 | VASP | DFT-PBE | -1,507.81331 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3213276084318707416096163 | 3213276084318707416096163008816542207191088591416914555038367616906134725276892024822971858619864647210058219334376058218610499317520068700560913116299646 | 12337214159873717483916401331923495214190794931563134633974041161129590960794883487465535738589003403260568343461840403366839264041591172507125196015064486 | [
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[
0,
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0
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[
0,
0,
13.29888649
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[
0.01786067,
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[
1.647168,
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[
0.09829367,
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[
1.651978,
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[
0.08968157,
0.1562257,
6.762972
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[
1.58643,
1.725454,
8.487428
],
[
0.... | [
true,
true,
true
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"Ta"
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1
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73,
73,
73,
73,
73,
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,
73,
73,
73,
73,
73,
73,
... | 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_5060577469824568979664850 | 5060577469824568979664850376832294854562313454649406549404182440167945996610024378615796980216712008084560607438434510013030283749247261176828812029470983 | 2025-04-16T15:23:08 | DS_r6c6gt2s98xm_0 | 1 | VASP | DFT-PBE | -402.087889 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8648128547131002019868222 | 8648128547131002019868222816844507085109517850478993327017319223553026150310258288975874330310056908280825507750142034527612471312424566383109246506072146 | 2089756341160163290596608613096409209712445920405850155840398150144931273587571903645843527978295312058307071663251258052072853848604657710216880099280224 | [
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0,
0
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[
0,
6.6404,
0
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[
0,
0,
14.8483858
]
] | [
[
0.5003072,
0.1594771,
7.287484
],
[
5.351701,
2.037405,
7.197401
],
[
3.151895,
6.48103,
8.578099
],
[
1.073628,
1.581594,
9.867861
],
[
6.116053,
6.610865,
9.424789
],
[
4.213257,
1.002285,
10.84422
],
[
1.882625,... | [
true,
true,
true
] | Ta36 | 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,
73,
73,
73,
73,
73,
73
] | 36 | 1 | 3 | [
1,
1,
1
] | [
"gb_210"
] | 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_5070936096328978352530541 | 5070936096328978352530541971322359520154668790752007085919560914853998805483195289653302807719743767290847727407050285855657309586269691177883006590419546 | 2025-04-16T16:01:29 | DS_r6c6gt2s98xm_0 | 1 | VASP | DFT-PBE | -552.28845 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1102418880887469673489812 | 11024188808874696734898124013261294783803464192340353468371367568799136062869283505784491972980934001544004029782635100615427212841051783152826398021820662 | 1883537031431095789992115274551984730298959065761139941650697428917759953592627324831985379965211089816324850932086534274627617377361492607093120018832937 | [
[
9.9606,
0,
0
],
[
0,
9.9606,
0
],
[
0,
0,
9.9606
]
] | [
[
0.5314265,
0.09070571,
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[
8.119425,
1.485331,
1.300825
],
[
9.935213,
0.2454136,
2.983863
],
[
1.28389,
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4.34563
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[
8.077652,
8.559843,
4.998058
],
[
0.1132878,
9.653205,
6.471075
],
[
9.35831... | [
true,
true,
true
] | Ta54 | 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,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
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"} |
PO_5074599617904907760804554 | 5074599617904907760804554305345402238950173564300826657014158562350282908168667550088684356342006501049471303536695346935416387192378390788130227362160916 | 2025-04-16T17:06:11 | DS_r6c6gt2s98xm_0 | 1 | VASP | DFT-PBE | -70.94122 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4962140170184537615671834 | 4962140170184537615671834785821247667498739390522132775723298700509481051622950347151196717819952182669006923426066122104837335978662996490291058917159344 | 6157510815158883697081724522797733763152252045626461219016214774146640933168081593928111660571073489127142733229739937039201950998169083136144971196218176 | [
[
4.57503807,
0,
0
],
[
0,
4.57503807,
0
],
[
0,
0,
4.57503807
]
] | [
[
0,
0,
0
],
[
2.287519,
2.287519,
2.287519
],
[
1.14376,
2.287519,
0
],
[
3.431279,
2.287519,
0
],
[
0,
1.14376,
2.287519
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[
0,
3.431279,
2.287519
],
[
2.287519,
0,
1.14376
],
[
2.287519,
0,
... | [
true,
true,
true
] | Ta8 | Ta | A | [
"Ta"
] | [
1
] | [
73,
73,
73,
73,
73,
73,
73,
73
] | 8 | 1 | 3 | [
1,
1,
1
] | [
"eos_A15"
] | 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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