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0.5
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31,
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true,
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0.5
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35,
83,
83
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true,
true
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0.5,
0.5
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40,
40,
8,
8
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0.5
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16
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true,
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34,
34
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true,
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0.5
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81,
81
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[
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true,
true
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17,
53
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83,
83
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true,
true
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0.3333333333333333
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16,
34
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true,
true
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0.3333333333333333,
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16,
35
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true,
true
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16,
16
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[
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true,
true
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PO_1029610970679731461024687 | 10296109706797314610246879430271626096047064182481977578116486877082576527392138542180475501358306737383307724007261172678361143145938818278773735308776618 | 2025-04-16T18:11:21 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -16.388187 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_1131036624801403258486784 | 11310366248014032584867840044989373723093759308728585297898543718121337217638686605946884219599998067663075794058840311849386962465247709442253907191124481 | 6316270190208767887152571791018403903252001286640680164717874938984872876558638366689382899630803619543397418771995114136165160356881912261062524472329572 | [
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true,
true
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[
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] | null | data/MD/3729/MD_1255765500113773397993729.json | data/MD/6090/MD_3381322000156375459206090.json | null | {"efermi": -0.4143342461215016, "id": "MD_3381322000156375459206090", "wf": 4.830765859304931, "hash": "3381322000156375459206090387818590577135318756629350330301965536471482238551135697400859333940953813209249542635891720043966582934115014578951948281888955"} | {"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_1079050012790453340031776 | 10790500127904533400317768846670599609481815341051894463289997176419701191064742724252353408559384773864717671917985096796417882829361134807369562275040069 | 2025-04-17T18:48:22 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -7.114905 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_9103799089682048940428171 | 9103799089682048940428171084772679197956438431415470581283378593214463085199365678067640695749747038477856762728266491689940803923170043482541074196553755 | 6710390255320790101196082633824705058063128403817500348186556082203591155119472622242656400692670531582288809756091492287461276688715433949794471833534931 | [
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[
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[
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[
1.602986351240921,
4.982365632754064e-18,
7.095816650292993
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] | [
true,
true,
true
] | HgSe2 | HgSe2 | A2B | [
"Hg",
"Se"
] | [
0.3333333333333333,
0.6666666666666666
] | [
80,
34,
34
] | 3 | 2 | 0 | [
0,
0,
0
] | [
"c2db_atoms_2294"
] | null | data/MD/3729/MD_1255765500113773397993729.json | data/MD/0117/MD_7959184816796963553900117.json | null | {"efermi": -0.8033730996579979, "id": "MD_7959184816796963553900117", "wf": 5.025340707757948, "hash": "7959184816796963553900117090191542473517499739282091457206009897757085414835862223338596489006785613176755858851581288611988510027624658268035174338083668"} | {"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_1079171024319069352529816 | 10791710243190693525298163780546932025104360897748401441509679334770115128781437734249435663421773441385437629216868599719237235518808071333106093839769307 | 2025-04-16T21:37:17 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -27.018608 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_8677770119819890932960540 | 8677770119819890932960540096289948022779346988633327203732112670686677953541537195735811970430845979374961450147419060242843717075568022587419655526348035 | 8707552246178486019715430677915318009780048171124921731315887829312270440467620671873870424420397333918362091385393226626898856201669207035965889932431851 | [
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[
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4.801068748394836,
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[
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1.2907160766316749e-15,
21.07899318448914
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[
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[
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[
2.0098612289928117,
2.0098612289928077,
8.768882475703458
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[
... | [
true,
true,
true
] | AgBr2Ca2S2 | AgBr2Ca2S2 | A2B2C2D | [
"Ag",
"Br",
"Ca",
"S"
] | [
0.14285714285714285,
0.2857142857142857,
0.2857142857142857,
0.2857142857142857
] | [
47,
16,
16,
20,
35,
20,
35
] | 7 | 4 | 0 | [
0,
0,
0
] | [
"c2db_atoms_2178"
] | null | data/MD/3729/MD_1255765500113773397993729.json | data/MD/6632/MD_9405480338800101072676632.json | null | {"efermi": -2.2944705392080973, "id": "MD_9405480338800101072676632", "wf": 5.990539099838948, "hash": "9405480338800101072676632824534301348254893506181592228901892529410279476912109248770210150986537769978001921104817258878019988985339784627977729995104896"} | {"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_5114279912950246103712218 | 511427991295024610371221810219088740935977331082614443295276051845050689484851096269065297238833329111278024582237467336198096102403835871160486374821590 | 2025-04-16T17:52:39 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -45.27684 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_9076997844144710269456928 | 9076997844144710269456928018761948347367959541963154306128590758302513102759624897335056953932197709622104812185710499946424574732091283971456471082913682 | 4173540390562200975099354623577349610382045662682309504784937353310837208725144665241684639712849599530478690186815933687334009394640062780194118793391658 | [
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[
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[
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0,
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] | [
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[
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[
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[
4.343325014594746e-18,
2.4396830003713033e-17,
9.87498694... | [
true,
true,
true
] | Br2N2W2 | BrNW | ABC | [
"Br",
"N",
"W"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
74,
74,
7,
7,
35,
35
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"c2db_atoms_2200"
] | null | data/MD/3729/MD_1255765500113773397993729.json | data/MD/5038/MD_8383622370887689796155038.json | null | {"efermi": -0.2431304531015527, "id": "MD_8383622370887689796155038", "wf": 4.91036262818642, "hash": "8383622370887689796155038419425257960175768678865437555302733179420373098180700106436602261139831176928815358418657736846886904777779686555976268068103883"} | {"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_5125928984245557286717613 | 5125928984245557286717613628991089604067613521812391297540551798179674195004234629353306207747624260939506341671846899945694114827048820348171255137406006 | 2025-04-17T18:48:22 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -13.55754 | [] | [] | null | 1.188397 | unknown | null | null | null | null | null | null | CO_1180892236397900125328394 | 11808922363979001253283949674153348237984839492680001734644986815545832143923808219360541092892316900825080244497968768580980040707710616413261949947897771 | 6483564789329583023720789084504509360500310188665841468499581786695260478283618769880947165982300109132128127091563617956799298511624831967378824850983280 | [
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[
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0
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[
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19.5
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] | [
[
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9.83002356153804
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[
1.9942417950701499,
1.151376037212954,
11.218902279763284
],
[
1.972937792046021e-16,
2.302752074425908,
8.201081207424602
]
] | [
true,
true,
true
] | BrIV | BrIV | ABC | [
"Br",
"I",
"V"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
23,
35,
53
] | 3 | 3 | 0 | [
0,
0,
0
] | [
"c2db_atoms_3093"
] | null | data/MD/3729/MD_1255765500113773397993729.json | data/MD/6788/MD_3709147837769654408816788.json | null | {"efermi": -0.9632981705105748, "id": "MD_3709147837769654408816788", "wf": 3.9635677787586756, "hash": "3709147837769654408816788236436222813209487369255971198579824222490115005864687949664757039591920933269729123759705470454565231178314066036797433782733105"} | {"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_1077621956778086701387984 | 10776219567780867013879844977624188686703766503160708380367181055604870038117438038904075546393947425615901854765211651790882772520243939651962318033702148 | 2025-04-16T21:43:16 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -35.083092 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_7369043096082618049461890 | 7369043096082618049461890694973639571324175353509976400861336738167896037499110555539504349040613616129407692939749083156624967013243242189591874726853622 | 214346046201261516951143194081435546731195184950229293990668782175059095900076372570998669511867985799755258945319727504128534798889019602921768168103564 | [
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[
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3.3331921886755262,
0
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[
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0,
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] | [
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10.085031294241972
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[
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1.6665960943377631,
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[
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12.032499657778102
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[
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1.019816502239413e-15,
9.284017727... | [
true,
true,
true
] | Br2Mo2Se2 | BrMoSe | ABC | [
"Br",
"Mo",
"Se"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
42,
42,
34,
34,
35,
35
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"c2db_atoms_1885"
] | null | data/MD/3729/MD_1255765500113773397993729.json | data/MD/7341/MD_1266768001672564732607341.json | null | {"efermi": -0.5624897688072418, "id": "MD_1266768001672564732607341", "wf": 5.152129492274638, "hash": "12667680016725647326073418372602474435769927396837811074753796655694126712185330320000272832464619232238489512148192648019977915809083521286894056147049547"} | {"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_1077802879879018724598693 | 10778028798790187245986932527187050142870973827708124244088372728092787911242206643143237360085166043009095865010580217418598579979284395477257647208162160 | 2025-04-16T20:09:34 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -23.455283 | [] | [] | null | 1.24437 | unknown | null | null | null | null | null | null | CO_6517267358691590554408489 | 6517267358691590554408489164396912981686184226559083596064533168848101144380344545023298310079694761757933909455937716078215798707438132245412448564647543 | 7460012669569925639475226106883488329588010187321474646239194246971453377865201548753601238454934078129162060391703935626287136692390316462052515369557863 | [
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[
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2.657481862057374,
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[
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1.9336032286617143e-15,
18.23248598286029
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] | [
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[
1.6857240617082645,
0.9734248555291022,
10.492300468455852
],
[
1.6847129967449301,
0.9727612864472831,
7.583588667059235
]
] | [
true,
true,
true
] | OSeW | OSeW | ABC | [
"O",
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"W"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
74,
8,
34
] | 3 | 3 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/3729/MD_1255765500113773397993729.json | data/MD/7614/MD_2707698172854355846777614.json | null | {"efermi": -0.05183549845755864, "id": "MD_2707698172854355846777614", "wf": 4.531031221373162, "hash": "2707698172854355846777614531705505764047724141376079566411389578118760512908912195398120837722863578261733051146194689492352177411068174578093206874245858"} | {"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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[
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[
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0.8180944409038379,
9.61029137935368
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[
1.865274930128483e-19,
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8.563674111519674
]
] | [
true,
true,
true
] | CCr2 | CCr2 | A2B | [
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] | [
0.3333333333333333,
0.6666666666666666
] | [
24,
24,
6
] | 3 | 2 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/3729/MD_1255765500113773397993729.json | data/MD/7980/MD_1309199557780381674737980.json | null | {"efermi": -0.6507692123949331, "id": "MD_1309199557780381674737980", "wf": 4.716535001872137, "hash": "13091995577803816747379806920296989028736333036380257708331852573085270051978522254163572908099903983365286844008362585733603200375771576255691911155882087"} | {"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_5093298996825324948705598 | 5093298996825324948705598569431849612934827019582392043882367466860727680413116315085363488391643621735772453002157533219974210703894542191353067294765601 | 2025-04-16T17:43:28 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -29.999769 | [] | [] | null | 0.587404 | unknown | null | null | null | null | null | null | CO_1207137446201270632014926 | 12071374462012706320149264217813449395895141976043151913556863127979646385887810731103838328922707685954054858772541317518618525061489439468417506947752125 | 10617744590797149565019090832840445212295180043529505245621376257783954714366466816557441089983118786764061824807825595574954952179878163810059773483938377 | [
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[
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17.61186088641994
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] | [
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[
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[
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[
0.7518907647648279,
4.441396141985497,
7.160727520130711
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[
... | [
true,
true,
true
] | Ag2Te4W | Ag2Te4W | A4B2C | [
"Ag",
"Te",
"W"
] | [
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
] | [
74,
47,
47,
52,
52,
52,
52
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0
] | [
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PO_5108142758984924098853592 | 5108142758984924098853592748628860242740620356709854003434122505710031968406237545999161983319884584025418270749314871407420102951284284119625861421066077 | 2025-04-16T16:26:45 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -12.548319 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_3331941318358931549648860 | 3331941318358931549648860037585095301270946146657341849088674760670236475970141225837897445261785967333191549695433631577891197631924139224607667178977112 | 6267676210119879251313941080928194011675407379368240489218105765940383878641164493084489927388679644771008593750208933723200202988000381738392294094993210 | [
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true,
true
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0.3333333333333333
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77,
17,
17
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PO_5102777042289227159645158 | 5102777042289227159645158407464108038148078761815685239312539709198571224077344694949150356599212263234636209586662040463696047245529122850914394663467459 | 2025-04-16T19:01:02 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -11.628272 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_1196718734914807222536872 | 11967187349148072225368729542741882867490016775773094846741102196195991249258742853467028708650023404769871150464386632027045846883272347003049493708151975 | 3387670216581895615014848057620056043311172859350071763732025749754233104339876955945060472530372189055667819142470606817748587385138762997231467298500331 | [
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[
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1.9435174986647459,
9.3314070322484... | [
true,
true,
true
] | Ge2I2 | GeI | AB | [
"Ge",
"I"
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0.5,
0.5
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53,
53,
32,
32
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0,
0,
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PO_5129128901246276826603660 | 5129128901246276826603660497730465172962716363997105905469233188761404986688394865677889861299361946873646594187955034173738476195382384080721291569343232 | 2025-04-16T21:14:40 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -16.801833 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_7962605301115122615563651 | 7962605301115122615563651410419616096076191345924554949353825528994622989753506892172982261241121376352087098632958817614173201213191905893650629483856264 | 1974124086636001483378192758563114107119102004646979860979488821211745924036507811037246345122992905907627953426149698469767295762788112783589974793139567 | [
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[
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[
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[
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1.70599132774497,
6.939532958637868
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] | [
true,
true,
true
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"As",
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] | [
0.6666666666666666,
0.3333333333333333
] | [
22,
33,
33
] | 3 | 2 | 0 | [
0,
0,
0
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PO_5130356127167521730408772 | 5130356127167521730408772796185134530714981458703020300362868724907648144033833792139611570101129840525636835256561586163312671526244846219631986910682057 | 2025-04-16T16:08:56 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -31.253854 | [] | [] | null | 0.21498 | unknown | null | null | null | null | null | null | CO_1289497883230222758621684 | 12894978832302227586216840699908362607261424357990068335704809969777728421643816530642366391142615048875445008379434859534995657091947065883856965918385199 | 730597567735487797671901740300371903076052739742107075470522079551508776196873349539226109357010266791812216462022054022864188749497029534565713467996329 | [
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[
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[
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1.481004953286054e-17,
10.21489348... | [
true,
true,
true
] | I2Ir2S2 | IIrS | ABC | [
"I",
"Ir",
"S"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
77,
77,
16,
16,
53,
53
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0,
0,
0
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] | null | data/MD/3729/MD_1255765500113773397993729.json | data/MD/6303/MD_1267262089300516424556303.json | null | {"efermi": -0.012442321993832606, "id": "MD_1267262089300516424556303", "wf": 4.496617598783702, "hash": "12672620893005164245563036249021911756715902531998172003287303421630720597685017274673866455525011758742215421328253094878556371294770170384525804413452045"} | {"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_5105897272327622773044921 | 5105897272327622773044921059924538755828005749741460749471154106456920086866896286130021142515964895542334733828959126584009558570972339969685640612095232 | 2025-04-16T21:37:17 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -28.953776 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_6103791374697177777384692 | 6103791374697177777384692906720890546355312194910672223721394571803464143082220903030018102338087111037179430048080267160730931537975682865374169432183771 | 996228515854051837966980604790555169354538488874897270554531505737343994167872236318862187575318549222013617523915247593285851070977170580491647397783750 | [
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[
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] | [
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[
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6.097115754141373e-18,
10.077511625... | [
true,
true,
true
] | Cl2Ni2S2 | ClNiS | ABC | [
"Cl",
"Ni",
"S"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
28,
28,
16,
16,
17,
17
] | 6 | 3 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/3729/MD_1255765500113773397993729.json | data/MD/6367/MD_2278703481699846276196367.json | null | {"efermi": -2.28616970558203, "id": "MD_2278703481699846276196367", "wf": 5.760756594196087, "hash": "2278703481699846276196367706060317397074963371863173558485589581617296762811176957819814143461187381607234769068659104004278544125794560925036016185313497"} | {"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_1078857327210141496387321 | 10788573272101414963873216388469137208394101802854152672564520164663472165152129492358203591174602221752456851044049478612719530909670410299702304456487674 | 2025-04-16T21:29:37 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -13.483876 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_6655898259290975463195373 | 665589825929097546319537397955371068092885124818624672753062019352087172735432117407296299017300322467339124190747187533685296386747328034770300776356054 | 9983146232104676427907795384087895668946282442648101979889918706142244265840895750861696532387881554776123408198999826252026008614268837901583400284560584 | [
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0
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[
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] | [
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[
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11.068234359365158
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[
1.894427620566412,
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7.792568493810754
]
] | [
true,
true,
true
] | Br2V | Br2V | A2B | [
"Br",
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] | [
0.6666666666666666,
0.3333333333333333
] | [
23,
35,
35
] | 3 | 2 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/3729/MD_1255765500113773397993729.json | data/MD/8654/MD_4570708118754411131068654.json | null | {"efermi": -1.9923672155216212, "id": "MD_4570708118754411131068654", "wf": 4.589303433626201, "hash": "457070811875441113106865427677990083952678467850243360782244371428652468548999243992504005062464211823929142676578433255094244603414310601903731302587739"} | {"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_1080121566424450673875021 | 10801215664244506738750219945944811178944298910489303063718400637833133550124656642590756990907094254448308604915936936260509484410389101934370741434486854 | 2025-04-16T17:12:24 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -25.72526 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_6757676073313090112235968 | 6757676073313090112235968242324683483888120259881044785958970183107584912392424871393598600796391714079994334418944375471654840761559351347563487382557666 | 4705597005465031712131617344668364113099963493511396588532667643184862788121255860843832780107045164697840084917164061054947147574347471221835230945243035 | [
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[
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[
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[
1.946784200317263,
3.2771774515813896,
9.296209705687637
... | [
true,
true,
true
] | Br4Y2 | Br2Y | A2B | [
"Br",
"Y"
] | [
0.6666666666666666,
0.3333333333333333
] | [
39,
35,
35,
39,
35,
35
] | 6 | 2 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/3729/MD_1255765500113773397993729.json | data/MD/4645/MD_6434683591277272092024645.json | null | {"efermi": -0.03126122935670928, "id": "MD_6434683591277272092024645", "wf": 3.428127486590565, "hash": "6434683591277272092024645323432428941159987747151607741389680951804157577439056054299477574595401390214935242289011761424813538264905707087966836506405650"} | {"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_1079761602704122611633410 | 10797616027041226116334107468338824706731766762173737573691583535614835425193635493286357182180677217159646321680859115880668014936579994656496237133072217 | 2025-04-16T21:52:07 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -23.238896 | [] | [] | null | 1.534617 | unknown | null | null | null | null | null | null | CO_1191937960805008344263120 | 11919379608050083442631205019739556654597580487921538077799100327449315763832068010403427709707271387974133229337291299224364211442734196947019634070103063 | 12339978040301493928527970815485083540480933319753966489928070448681395404874872218139213496236170641856541379996691540575996530865482884284501761702610844 | [
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[
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[
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3.1088331469341464e-17,
9.9295779... | [
true,
true,
true
] | Al2Br2Se2 | AlBrSe | ABC | [
"Al",
"Br",
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] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
13,
13,
34,
34,
35,
35
] | 6 | 3 | 0 | [
0,
0,
0
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true
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true
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0.5
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34,
34,
28
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true,
true
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0.5
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9,
75,
75
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0.75
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47,
47,
17,
17,
17,
17,
17,
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true,
true
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0.5
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17,
24,
24
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true
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76,
76,
35,
35,
35,
35,
35,
35
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16,
16
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PO_1033158293913475762924482 | 10331582939134757629244824569849015615694707957198338652829365449493903751760656063011142849128412640980262284488721195193108589087209504099419029883555642 | 2025-04-16T18:43:13 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -51.321299 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_2543210248948724567733908 | 2543210248948724567733908709932741145943220194847211933891325115780567745170861631416815934536596642552878701902746884787834483029352943775154145300395860 | 8571271528976102010236143391088606277912040925648924041862638702352248951707888796550055824336868278713307130006224343249822339690916568504657039166954969 | [
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PO_1032887331729767120344856 | 10328873317297671203448561115750812835568170986428503905661166841117102981840604567692278040979823000574307728033011245137054606467641965937178782836611442 | 2025-04-16T21:23:51 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -39.757757 | [] | [] | null | 3.210202 | unknown | null | null | null | null | null | null | CO_1301585750899789213375732 | 13015857508997892133757322743556097856453139874510393142251309069963541607459134124565949198923113287190368624498270196490650696015203863017945093195821297 | 6760037800557644668360511531879927924337723463321774813229654394271791650875170315619578071037010496134037623566789939720409955867205083829776008906264926 | [
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10.394881... | [
true,
true,
true
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0.3333333333333333
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21,
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35,
35
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true,
true
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33,
51
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16.6... | [
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true,
true
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0.2222222222222222,
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40,
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40,
6,
6,
6,
9,
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PO_1032741410793114235715774 | 10327414107931142357157748066335735994985796724534875003122152127448536121099421678586076094605204232590596663999627881117771016494274489879549367571316365 | 2025-04-16T15:09:29 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -10.291733 | [] | [] | null | 0.544586 | unknown | null | null | null | null | null | null | CO_1515784590368437376219801 | 1515784590368437376219801920554004007626319883532659341555965661648672663767105847527528736390586921830923507103370589169745184289235576649809470986123715 | 4272976342112935190924614873198306711548360823428866767765838924094884546460774913950153875072242285053775366811886334357822783161861004511042872095814808 | [
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true,
true
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0.5,
0.5
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52,
52,
30,
30
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0,
0
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PO_1083415609949546640110698 | 10834156099495466401106988386140860746147493192247308736783034770657591061243512482890910632403439924873125654714662553080660596573471658924397701836044769 | 2025-04-16T21:44:51 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -23.886261 | [] | [] | null | 2.333158 | unknown | null | null | null | null | null | null | CO_1246956701940079292508483 | 12469567019400792925084831863514674433816033963757150920629435706309828922021843329384484152160836729720043870045151370539953752317456786029526727947699715 | 364313635946352250174036143374483381538303656157123135947177063899403449845307599418899311867581201408708033854294697686422314623333188573361097349268327 | [
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[
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true,
true
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0.4,
0.2
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1,
30,
8,
1
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[
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true,
true
] | Cl6Hf2 | Cl3Hf | A3B | [
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72,
17,
17,
17,
17,
17,
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] | [
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true,
true
] | Cl2Ta | Cl2Ta | A2B | [
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73,
17,
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PO_5209607149914987690182576 | 5209607149914987690182576506227806753460139365260658610875571375727717923783021974617762299768114933219509463524981882134108252776470538313038416209527252 | 2025-04-16T15:43:44 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -18.71391 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_9645549740531151363539252 | 9645549740531151363539252316824006031898941432737711304658952067212937779815140916223891238903192579261016015571187535473100443768383694215361965706727849 | 7675396206543013187075078319063783146014846489472460934900645942271372437726582862595071484766279823024448478719817196210467515042534612526136999897188861 | [
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true
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34,
34
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PO_5211457436904673057875196 | 5211457436904673057875196086770141873792541390159930510879827012518784349933541059152911296677908017388445866739102071555738778510171670578147913433946225 | 2025-04-16T16:07:11 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -12.9361 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_7333399693186181048633953 | 7333399693186181048633953428376719168919013106099321551767241501852828569273372088618789120784612244677458742756189400932032083665060521034221825106199503 | 9515660653178373276264990566790752079271171611817983950004196942993800276217167356364996231721914278790676133949806053649594384375175157720067323102888794 | [
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[
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[
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true,
true
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0.6666666666666666
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83,
16,
16
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PO_5189784411463234297564060 | 5189784411463234297564060616988701248415307120000246228744155452803924513519648658808174037755105499188631269631121740642740757476455447734031660271259600 | 2025-04-16T19:03:57 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -23.331484 | [] | [] | null | 0.75226 | unknown | null | null | null | null | null | null | CO_1089118471472181739039500 | 1089118471472181739039500609507236404008834238802219414429048882036022804682347838143324907016355612540563433023540030724818763636674938899075797977833261 | 7478099254847830661208170203521634309501505554420063060246107151060265275353883293057044489200767817553839538725355337712653759576837694881100752647557203 | [
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[
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[
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true,
true
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0.3333333333333333,
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34
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PO_5202985101331154489632299 | 5202985101331154489632299018973176767583932262135742157445476904881364061537390083268412279309418440894329734265121379364308050610795094880057134677477269 | 2025-04-16T21:51:00 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -76.017504 | [] | [] | null | 0.845447 | unknown | null | null | null | null | null | null | CO_5861767156861976146629667 | 5861767156861976146629667949387227633384487555462790418209574420541700655860020652257941242576084022967995748447522981084229227033607369921937373247984870 | 11060231995916665307365181795845899355255496282083959031450080782663508186928410565275242994492743909017035039147200977364280123771515856839459355227966695 | [
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[
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[
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true,
true,
true
] | S8Ti2Zr2 | S4TiZr | A4BC | [
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0.6666666666666666,
0.16666666666666666,
0.16666666666666666
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22,
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16,
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16,
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16
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PO_5202331507033603637471671 | 5202331507033603637471671126542633498269841837366137196706823004145060658385727660028942550650139726151029543752874274574199633811954155573404946575889737 | 2025-04-16T17:54:01 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -14.688328 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_8807082481027020365502106 | 8807082481027020365502106999585847116518608507960108818250691771672080612339743357808220056589756729771830105130239136431783460479929823924791891389540941 | 3821902401164767815871287897074082711737848987125597479073844967501523576260183817481421688546017166088955670872464334319092313941690131125196387352996194 | [
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[
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[
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7.512342218905301
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] | [
true,
true,
true
] | Cl2Zr | Cl2Zr | A2B | [
"Cl",
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0.6666666666666666,
0.3333333333333333
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40,
17,
17
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0,
0
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] | null | data/MD/3729/MD_1255765500113773397993729.json | data/MD/3108/MD_1498999548480932716503108.json | null | {"efermi": -1.2535330210931939, "id": "MD_1498999548480932716503108", "wf": 4.9916518187749865, "hash": "1498999548480932716503108845026197329805146764453374932400742435135364760829278763275844319566145034082948486603987527080810598152341896136391116575912991"} | {"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_5203931635160381195886329 | 5203931635160381195886329769706999659386929973374646496905486239503451155879473131673866349779445634516602657032292187910573216905960595244597911204207058 | 2025-04-16T21:13:40 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -42.183939 | [] | [] | null | 0.971399 | unknown | null | null | null | null | null | null | CO_7796565822972735563352832 | 779656582297273556335283216546189884445453865301795606936756044782996621677837170653383361943915178727762894532058036219084648989076468753381288890631033 | 11292431322084321462511772806355990577302043675932859260588482588735635451167512665444803044697862342729179685402732453088686809056033733960476301047050250 | [
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[
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[
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[
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[
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2.0562748826916324,
10.34899613207101
... | [
true,
true,
true
] | P2Pb2Se6 | PPbSe3 | A3BC | [
"P",
"Pb",
"Se"
] | [
0.2,
0.2,
0.6
] | [
82,
82,
15,
15,
34,
34,
34,
34,
34,
34
] | 10 | 3 | 0 | [
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0,
0
] | [
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] | null | data/MD/3729/MD_1255765500113773397993729.json | data/MD/5834/MD_3350069332195247458285834.json | null | {"efermi": -1.6406412942603557, "id": "MD_3350069332195247458285834", "wf": 5.100110074995731, "hash": "3350069332195247458285834307387151717576164172903861729435962610618437673004207341893943103326550902078297344759593387577173983657438092586747026324889097"} | {"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_1033269818912372980125481 | 10332698189123729801254812504117360112349488952488059495888512193979766610100773079026708543974549974443871382926026390194129633713376287444197242564196236 | 2025-04-16T18:44:03 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -63.95384 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_3768300316872289446548369 | 3768300316872289446548369934479893809724178718155044373931347598894254863294744349442339588412336232221055668087968295910957638616504733607031386772222357 | 1303356532987951929164080659609367765814704919694802889897918409281807324398675480743897633791918783525292799490270819279658578726355263986986302695384933 | [
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[
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[
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3.102223131086951e-15,
14.737... | [
true,
true,
true
] | Mn4N3 | Mn4N3 | A4B3 | [
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] | [
0.5714285714285714,
0.42857142857142855
] | [
25,
25,
25,
25,
7,
7,
7
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0,
0
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PO_1085643751365361911392949 | 10856437513653619113929492215833105991687683093827060455110593521424088578014730545533003183384785637825721298013783519016609498184364677908947749420274311 | 2025-04-16T16:55:24 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -34.345081 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_7636124873268624784099763 | 7636124873268624784099763227471012927723413870894531296479223427537869244075853977160218134254894879086156574308987578378890070476438863588567285047500623 | 224771816661183609743136740497667308496348987866573540605131701641279879127623940165022723883601833427477944192361352609971797077393178192102784187086314 | [
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[
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[
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[
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9.35825... | [
true,
true,
true
] | Br2Se2Ta2 | BrSeTa | ABC | [
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"Ta"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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73,
73,
34,
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35,
35
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] | [
"c2db_atoms_2204"
] | null | data/MD/3729/MD_1255765500113773397993729.json | data/MD/7818/MD_1090982196947305605917818.json | null | {"efermi": -0.3022275210396908, "id": "MD_1090982196947305605917818", "wf": 4.738336761468697, "hash": "10909821969473056059178184579787134361958326002998521583757351156024610654740366976247749922546216141158137999925523753892434365530670967014067755089020370"} | {"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_5221751661495207470883826 | 5221751661495207470883826402648033605980381805832888137505636930930922133684901145314860641530256945447234590852647841136828133861213687204226104068195134 | 2025-04-16T20:51:28 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -37.288613 | [] | [] | null | 0 | unknown | null | null | null | null | null | null | CO_7022558582557617434854053 | 7022558582557617434854053050114126692653655633762341572256613263844526906831233746231349015913074022501114709450563417328481911515353448025122070336498128 | 1178141394973781175565866608261762601415142159704945288901183647929910892546582687545843618028534423434202795466132058834934285784541716128972891436250399 | [
[
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0
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[
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3.11008076817725,
0
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[
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0,
21.341805962036666
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] | [
[
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9.311569904311806
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[
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1.555040384088625,
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[
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1.555040384088625,
11.25471630923631
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[
1.7816213982220587e-16,
3.5485413127497637e-17,
10.087301384... | [
true,
true,
true
] | Cl2Mo2S2 | ClMoS | ABC | [
"Cl",
"Mo",
"S"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
42,
42,
16,
16,
17,
17
] | 6 | 3 | 0 | [
0,
0,
0
] | [
"c2db_atoms_142"
] | null | data/MD/3729/MD_1255765500113773397993729.json | data/MD/0649/MD_1175950194717037614470649.json | null | {"efermi": -0.40260539510839527, "id": "MD_1175950194717037614470649", "wf": 5.073785066891291, "hash": "11759501947170376144706490959031798200271054996561030087915953445516878469555277591806257802208246831742624883280016571016049175678932851386698801275569403"} | {"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_5225175284379543929460786 | 5225175284379543929460786449074006188508794913532731159827453879881347459246673874912890472632433353871682491875343913869466386167163165020677189619944031 | 2025-04-16T22:04:30 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -35.508988 | [] | [] | null | 0.940427 | unknown | null | null | null | null | null | null | CO_2024570699949545987232750 | 202457069994954598723275054388046332271398184909077685796452863835409822630126180225717527198235794695975162027267300430786748371864435348275848943962356 | 6876646064421966688254802034284953237433865604014792326599549472750006769017036803409298248096301983836303432792852675828885976467654629128277067527634626 | [
[
5.890775225506262,
1.2789822545324854e-19,
0
],
[
3.605780128696418e-16,
5.890774569973969,
0
],
[
1.0784154530791323e-15,
1.0784154530791323e-15,
17.61186088641994
]
] | [
[
5.817923354189704,
5.849271536230163,
8.805982784105463
],
[
5.814043565496196,
2.9041424834516145,
8.80585101048375
],
[
2.8722759624492626,
5.853167108984371,
8.805851247465668
],
[
1.178320657275565,
4.598102244959279,
7.414408850716192
],
[
4... | [
true,
true,
true
] | Ag2MoS4 | Ag2MoS4 | A4B2C | [
"Ag",
"Mo",
"S"
] | [
0.2857142857142857,
0.14285714285714285,
0.5714285714285714
] | [
42,
47,
47,
16,
16,
16,
16
] | 7 | 3 | 0 | [
0,
0,
0
] | [
"c2db_atoms_2990"
] | null | data/MD/3729/MD_1255765500113773397993729.json | data/MD/8428/MD_9869569775096520464398428.json | null | {"efermi": -2.446294329528611, "id": "MD_9869569775096520464398428", "wf": 5.082957434942092, "hash": "9869569775096520464398428719811160913331633013943712307918951728833284533736056045113395471775829346228731333062348478120287699821628242676433097052432915"} | {"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_1033830621298778206705851 | 10338306212987782067058512833344948797354739915277214793710014100381902199241978933221524979672408164000769492474632392107667067076841841515428969307161672 | 2025-04-16T21:27:22 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -13.723864 | [] | [] | null | 0.773713 | unknown | null | null | null | null | null | null | CO_3220442746168030378714563 | 3220442746168030378714563373867205215355907249185331226370684483880786644388758825572695512089904762329271168027150090690266603629372826193833274086963809 | 7780160610560962683263401033560424350313624334732168105181789198265988437739228708191809024309199569186510447779225997239381261415090583790956593041251402 | [
[
3.7028258655381605,
-4.707275672249341e-18,
0
],
[
-1.8514129327690807,
3.206741265346156,
0
],
[
-1.5645630407548382e-18,
0,
18.232485982860293
]
] | [
[
2.495503322450289e-18,
5.304481663452713e-17,
9.213047497457087
],
[
1.8514129327690798,
1.0689137551153853,
10.99272170223884
],
[
1.8514129327690798,
1.0689137551153853,
7.2310457736007825
]
] | [
true,
true,
true
] | BrIZr | BrIZr | ABC | [
"Br",
"I",
"Zr"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
40,
35,
53
] | 3 | 3 | 0 | [
0,
0,
0
] | [
"c2db_atoms_2892"
] | null | data/MD/3729/MD_1255765500113773397993729.json | data/MD/6534/MD_1851727791923337725036534.json | null | {"efermi": 1.0142778346198944, "id": "MD_1851727791923337725036534", "wf": 3.148908150695997, "hash": "1851727791923337725036534092496486180956266320845052466031596102780049946726682143668237868807600353217257045608998109424222284271099269926741343078186078"} | {"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_1033895387254171256433302 | 10338953872541712564333026338981440486738092070144496336105392264504552613488753698360606163286149542096595847749428611721219844144557334335313960307243753 | 2025-04-16T17:27:47 | DS_8hgxhsfkcfa7_0 | 1 | GPAW | DFT-PBE | -18.908743 | [] | [] | null | 0.829193 | unknown | null | null | null | null | null | null | CO_1073652298997082828766971 | 10736522989970828287669714814967732152769422490845265347391487303424996793701823680409003091238563942586690290723591023897409307110811165417637607576297440 | 11360692615678240136256760869477972945029816032905880900371115528431290809817415764280951143678429841227890224675140746595680395998363225733735163865853453 | [
[
3.636795959235808,
-5.843784528455902e-19,
0
],
[
-1.8183979796179044,
3.1495576890788057,
0
],
[
1.0635072630951514e-17,
0,
18.232485982860293
]
] | [
[
5.8166825227750015e-18,
-6.484172172666933e-17,
9.229821147440413
],
[
1.8183979796179033,
1.0498525630262687,
10.728874225489102
],
[
1.8183979796179033,
1.0498525630262687,
7.477896127742251
]
] | [
true,
true,
true
] | SSeZr | SSeZr | ABC | [
"S",
"Se",
"Zr"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
40,
16,
34
] | 3 | 3 | 0 | [
0,
0,
0
] | [
"c2db_atoms_2925"
] | null | data/MD/3729/MD_1255765500113773397993729.json | data/MD/8322/MD_9537115220614625906648322.json | null | {"efermi": -2.066112903833993, "id": "MD_9537115220614625906648322", "wf": 6.054751822408381, "hash": "9537115220614625906648322651776486214708533144929972135060599227413111609319278410524743752728393477698035426757705311958365688053613139687605903284180715"} | {"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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