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83,
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PO_5613981773740924869463466 | 5613981773740924869463466226378100718030423174635733879614077902856201768885751402152664636595901952209576786486161563341103655035582361941746012013990456 | 2025-04-16T17:52:40 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -12.120348 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_4408578637313083790837358 | 4408578637313083790837358263067527946756092146585067749737076686592140477711684011998061507536969830062511381194865683269580864210700630076089161173237 | 455487491340287917720902462823376897650536521244647992885402797988018112707001243598993320921735775953250643058230273713284220008056548031090242698348223 | [
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53
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PO_5612695070106379506347897 | 5612695070106379506347897854402172771978678735234506381758781604987564348870483560920218435702632614854039195756072748148517471687317623589282539905729662 | 2025-04-16T15:43:52 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -23.941574 | [] | [] | null | 2.523879 | unknown | null | null | null | null | null | null | CO_1382618754527522944547517 | 1382618754527522944547517627469082253121632066907962327780604134669912796115329662915131036699204637593405571411263404083395009846637738237855045133568295 | 4335785807682180973308228418821397538967685886970534779401856478774115061516358301895442218463986458258445085577894157171327847063057953560025609799722444 | [
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[
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true,
true
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0.25
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31,
31,
17,
17,
17,
17,
17,
17
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PO_5607040531309551698571240 | 5607040531309551698571240908765166276759282636389407206839318819567924877411730822396869571159383808095608593407510381530713165542676039502776815813813863 | 2025-04-16T16:46:28 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -10.173925 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_7556652321273354283178085 | 7556652321273354283178085406126340331565733739800704001782903180487528813854754409600074455371698604478206740637113312058876862355491601744201888229765778 | 4758398720688640273369650553602086647319346518196804665232319650314978969514592559673924700972698810154964005422224196858677578572402724852128709386493644 | [
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[
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true,
true
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0.5,
0.5
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9,
9,
48,
48
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PO_5607212301381033818824525 | 5607212301381033818824525513527434394061050207264338096752738043965343002605483865258369740604446387799534723911268024613009205187384831613660548222264596 | 2025-04-16T21:30:02 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -12.98718 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_7801583224484138641274374 | 7801583224484138641274374471036320800947063015643757917904928801305179884727478914143588038695371004839563137492693374873169030527600704155368002711854599 | 385077159587028648009232955523103510886681350042376206776161362239211704969112729547874923610230975828363919028845978312997460641722526406408665740396283 | [
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true,
true
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0.3333333333333333,
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17,
53
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PO_5603406329562860911485735 | 5603406329562860911485735349807305760179396999574055337678752735281661182450046456989511795884687778062667229064266259350755525747787354300270452086580385 | 2025-04-16T21:57:13 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -13.354772 | [] | [] | null | 4.881868 | unknown | null | null | null | null | null | null | CO_1154276981332808923235489 | 11542769813328089232354894377778461636948757694039609726683182710998849814272834737236456586307959759316585554376205825003427901537695986989939529120296146 | 4774118601457595000478205495512831619561211862982279087092092993587082844862971086133185147621957662796216798694707125660424059384496798748572962743866813 | [
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[
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true,
true,
true
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0.5,
0.5
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17,
17,
19,
19
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0,
0,
0
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PO_5617178762532111497663308 | 561717876253211149766330802767691115170696940067586493069875162101808458349420475245942753114641121825455625770610438984231585900128554942472504524479442 | 2025-04-16T17:17:43 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -18.124461 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_1178635461894801549954336 | 11786354618948015499543367645051017613756763734580552512187005417886166457179873418888304177763717963614848308026250358983264496891986930532064359114507500 | 11870196554879582987021078788508692458235961277246414726667264244652121649529775517126750499843550585719833866278828613231075972191902015646600905555604153 | [
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true,
true
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0.5,
0.5
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53,
53,
40,
40
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0
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PO_5617723658135525294146854 | 5617723658135525294146854451582123616903167715968393333056092474847115035486607964740735940941935837182005327349068297104475363621148343415869973774746822 | 2025-04-16T21:23:51 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -14.660111 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_8997684409309396159717768 | 899768440930939615971776818941229216766897188350747333674369876938756947424367864745577371842042766478904298192332580901957024099680216388408911215566627 | 6279165247752989260475672305240244444949790333547035438570734326307863970938161316728295652692879643389125941219529862336705781722113292633867256992558815 | [
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true,
true
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0.5,
0.5
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34,
34,
29,
29
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0
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[
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true,
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0.5
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9,
26,
26
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PO_1109430227464396733633397 | 11094302274643967336333970258126618112660288078718272525098986831992964886585880437532435446859589377406845522326400038011199078246454242912456846491149163 | 2025-04-16T15:43:17 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -18.392058 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_4572490751448119704746665 | 4572490751448119704746665740425255792093567940503116902353973237248897865192787531051625021449522377140071028311610520876064546561499014295499076454921138 | 9154363545447408592835460011382766648135087367596032581311669989237714027940495591090437587882059506114029306571748405585478671890832505799564518420180193 | [
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53,
53,
79,
53,
53
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true,
true
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0.5
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30,
16,
16
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10.9365317... | [
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true,
true
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0.5,
0.5
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22,
22,
52,
52
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[
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] | [
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true,
true
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0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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40,
35,
17
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[
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true,
true
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0.6666666666666666,
0.3333333333333333
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72,
35,
35
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[
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true,
true
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0.3333333333333333,
0.6666666666666666
] | [
27,
53,
53
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0
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[
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true,
true
] | Mo3N2 | Mo3N2 | A3B2 | [
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0.4
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42,
42,
7,
7
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true,
true
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PO_1121333743195838864368088 | 11213337431958388643680882835961581403462273976311214762573108983101012212930962383721579114209966030657023899631074893566869098303489849426020150797780702 | 2025-04-16T21:21:56 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -20.390871 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_8834412638535770332306361 | 8834412638535770332306361349219201120001597252879524994272513426708356187593180036300572245363660648982879062431790914132689564639347034418517952180537018 | 11099809312487276728578025807787171325501849807263630287276798906177825087472356707628105686543692121097355412886233303659634052183072979735405935868575690 | [
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35,
78,
78
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34
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52,
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true,
true
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34,
34
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16,
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PO_1119313927031919682396627 | 11193139270319196823966276184884267869897235599385622307344440779427214132184152002749966365045150448057569067312316231614474079240302893252831445150233339 | 2025-04-16T17:30:38 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -14.106916 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_3073346838370013227531052 | 3073346838370013227531052918315428208028971952765802557375357676774346469602741152877091596934152321216706155056190908271516414315659534251883348742717346 | 2088052635306216074860060642220097149283991774667994734147551655552532074396866832485827351355907216779854090302336131294802924903713725786439169719883050 | [
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true,
true
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"Ni",
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0.6666666666666666
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28,
34,
34
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PO_5748093691040932517111650 | 5748093691040932517111650697479728305860801778597543609576631531828442394908027206117674411796279494528539677422719021718091285599305968908296324660113699 | 2025-04-16T16:05:52 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -33.645412 | [] | [] | null | 0.331008 | unknown | null | null | null | null | null | null | CO_1129640314221919407586351 | 11296403142219194075863512128434175174933579325410860813747356073348313471759438492505647897373816663758869581658706006245563992284028284492578842979106363 | 12370412740399301593287325553954476924406543437653967753411845264092365608957498733344144365955047460740673692797692763906409970450195751409520797477526095 | [
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[
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10.1366899... | [
true,
true,
true
] | Cr2I2S2 | CrIS | ABC | [
"Cr",
"I",
"S"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
16,
16,
53,
53
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0,
0,
0
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"c2db_atoms_2662"
] | null | data/MD/3729/MD_1255765500113773397993729.json | data/MD/4347/MD_9439288258785180164304347.json | null | {"efermi": -1.1842016832065, "id": "MD_9439288258785180164304347", "wf": 5.240083296097105, "hash": "9439288258785180164304347404016983466786767103907556576846563159122385127256408019040809741877116527736795780980097353779088482389138694597211196820277879"} | {"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa... |
PO_5753556737136403905711796 | 5753556737136403905711796143283293865232750618483621462199837538370531800243148514921357872658713392685198396660413960577190066095785489701328648046923466 | 2025-04-16T15:44:22 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -53.951604 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_1001624758936916555488948 | 10016247589369165554889486782523579997654030826693219619899206271570070918804240533692627223046900608460038497300039860131100625403793347083679671009441003 | 8335004113304437054543852055837638134740189827417080636094593155958200519977586056644026758321976535141125445161486678986430765151556448706019565393781962 | [
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[
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1.8757448606475964,
10.29779460384... | [
true,
true,
true
] | Os2P2Se6 | OsPSe3 | A3BC | [
"Os",
"P",
"Se"
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0.2,
0.2,
0.6
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76,
76,
15,
15,
34,
34,
34,
34,
34,
34
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0,
0,
0
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"c2db_atoms_1266"
] | null | data/MD/3729/MD_1255765500113773397993729.json | data/MD/1158/MD_1087061260294876717811158.json | null | {"efermi": -1.142409949168397, "id": "MD_1087061260294876717811158", "wf": 4.935751790158706, "hash": "108706126029487671781115844789780273763885534101667792400693074453311230664293047787194821661621382421726939807632308299294017939440225463085269967447205"} | {"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa... |
PO_5743179252968855066179871 | 5743179252968855066179871976373457051016560969760475560267821279944893621581156745420090064188724321748384490410470119933219207059858988239014682876332629 | 2025-04-16T16:10:41 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -22.254617 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_2375814198498904547958150 | 2375814198498904547958150326557135120710805834974630528010180317899306148597741002538720620366121129328758455584988463180688989525415224377861015874307467 | 608819008760378575550123831013384500041044822841855784945735496582817416921588761755870678240747158302098359252841450779651535883352169965228343877902743 | [
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[
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[
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[
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[
6.46534474221204e-16,
1.7739113890238203,
9.41625630564030... | [
true,
true,
true
] | Br2Re2 | BrRe | AB | [
"Br",
"Re"
] | [
0.5,
0.5
] | [
35,
35,
75,
75
] | 4 | 2 | 0 | [
0,
0,
0
] | [
"c2db_atoms_1132"
] | null | data/MD/3729/MD_1255765500113773397993729.json | data/MD/9061/MD_9227760953592100670389061.json | null | {"efermi": -0.29036748941403634, "id": "MD_9227760953592100670389061", "wf": 4.822414056538072, "hash": "9227760953592100670389061788042862685420278784862223972004940327224455029512022540319105858177721382339732373290690705226019520072016824683127569347183672"} | {"input": {"encut": {"value": 800, "units": "eV"}, "fermi-smearing": {"value": 0.05, "units": "eV"}, "kpoint-density": {"value": 6.0, "units": "A^-1"}, "kpoints-scheme": "Monkhorst-Pack", "maximum-force": {"value": 0.01, "units": "eV/angstrom"}, "maximum-stress": {"value": 0.002, "units": "eV/angstrom"}, "phonon-displa... |
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