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] | Ce4S8 | CeS2 | A2B | [
"Ce",
"S"
] | [
0.3333333333333333,
0.6666666666666666
] | [
58,
58,
58,
58,
16,
16,
16,
16,
16,
16,
16,
16
] | 12 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000008590__trajectory_0__frame_3"
] | [
"alexandria_id:agm1000008590"
] | data/MD/2639/MD_8587958454354899934832639.json | null | null | null | {"input": {"ENAUG": 659.424, "ENMAX": 374.875, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8587958454354899934832639873857464708990903508169981691986528300960278480065013702620859471456696554357882201717557793397585653235962742139651975516547472", "id": "MD_8587958454354899934832639"} |
PO_1000595650231523170310929 | 10005956502315231703109290846317229894069530769900892228863587944043551492276169056791870689088512100582225780024845963998752661707383026035763380341244962 | 2025-04-25T19:16:59 | DS_xnio123pebli_0 | 1 | VASP | PBE | -90.673667 | [
[
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0.00276681,
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[
0.00019567,
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0.00035075
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[
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[
0.00096679,
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0.0001174
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[
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0.000094... | [
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[
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[
0.00092046,
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0.03942383
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] | false | null | null | null | null | null | 0.003502 | 0.002058 | null | CO_2572161452267507601483615 | 2572161452267507601483615573562919795364678247542016610323579711135339891299207729362311993945817053873070070825891376122768293988566477919068358012422942 | 5994909454806005673631133425443961997854050436332688096958905209388626218170693480415650203458795805062410656415488409615936703674953647146079235059343271 | [
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[
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0
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[
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4.70197217
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] | [
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[
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[
5.828639182801348,
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2.1551572195905195
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[
... | [
true,
true,
true
] | Ho6N6 | HoN | AB | [
"Ho",
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] | [
0.5,
0.5
] | [
67,
67,
67,
67,
67,
67,
7,
7,
7,
7,
7,
7
] | 12 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/3382/MD_1127076293863996124233382.json | null | null | null | {"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 8]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "11270762938639961242333826946894224379208073769010284041537728604083985547140646417401190492458172206705640827336513381303013317539518631257594273163339149", "id": "MD_1127076293863996124233382"} |
PO_1000573230200979798141129 | 10005732302009797981411296656333120157787567050469154811761919883256226337330244314476076129392308830384918976286350362002628370606636132872013545225077721 | 2025-04-25T19:25:34 | DS_xnio123pebli_0 | 1 | VASP | PBE | -47.057662 | [
[
0.02490583,
0.01268543,
0.01650924
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[
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0.01374624,
0.02788049
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[
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[
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[
0.02288324,
0.01274933,
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[
0.00167422,
0.013103... | [
[
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[
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[
0.40620332,
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0.16486952
]
] | false | null | null | null | null | null | 0.044037 | 0.029004 | null | CO_2760341635901677978113950 | 2760341635901677978113950800543035133301798213028363013607356036198013894528460114805133784186734111433429932634661406294681769484399655196886768567850828 | 3640091219404560079462113297104379277849374081591897098315426991592733497680139371151735195580724526175308409364726039589811330922531090577726927108530298 | [
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[
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17.68316204,
0
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[
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4.06334679
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] | [
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[
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[
4.5580094328184835,
14.355071759559848,
1.3472109580854195
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[
... | [
true,
true,
true
] | Pb6Se6 | PbSe | AB | [
"Pb",
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] | [
0.5,
0.5
] | [
82,
82,
82,
82,
82,
82,
34,
34,
34,
34,
34,
34
] | 12 | 2 | 3 | [
1,
1,
1
] | [
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] | [
"alexandria_id:agm1000008547"
] | data/MD/6932/MD_2793580931305194761726932.json | null | null | null | {"input": {"ENAUG": 446.842, "ENMAX": 297.3075, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2793580931305194761726932228352270706110225226382414289710069991806201841855415396824169379186822784599008216864155606756723695441691495974596605748815561", "id": "MD_2793580931305194761726932"} |
PO_1000580790940555368548512 | 10005807909405553685485124043084457339415922492933433111581339068299004685468351175432766240694233160693034162894246811398990245708825113906297260564438698 | 2025-04-25T19:25:34 | DS_xnio123pebli_0 | 1 | VASP | PBE | -57.655369 | [
[
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-0.00425525
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[
0.00173955,
0.0023339,
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[
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[
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[
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0.00173148,
0.00315823
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[
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0.0006... | [
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[
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0.00110061
],
[
-0.00369523,
0.00110061,
0.00275938
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] | false | null | null | null | null | null | 0.005486 | 0.00332 | null | CO_3461106844950529248503186 | 3461106844950529248503186662463599449441593615068941430123658964524896252273370193777321569240485271276683348170666373849493403003044178818076875492828710 | 11461063045064624810599168628225099697599068606032684377864889266815030658720576017250778558402099007983036287069430854847836495845212001034619300916314930 | [
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[
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0
],
[
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8.06564641
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] | [
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[
4.765237179931147,
8.897240986831369,
7.978799804249717
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[
6.80... | [
true,
true,
true
] | Ce4Te8 | CeTe2 | A2B | [
"Ce",
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] | [
0.3333333333333333,
0.6666666666666666
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58,
58,
58,
58,
52,
52,
52,
52,
52,
52,
52,
52
] | 12 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/2639/MD_8587958454354899934832639.json | null | null | null | {"input": {"ENAUG": 659.424, "ENMAX": 374.875, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8587958454354899934832639873857464708990903508169981691986528300960278480065013702620859471456696554357882201717557793397585653235962742139651975516547472", "id": "MD_8587958454354899934832639"} |
PO_1000535498787872977113650 | 10005354987878729771136509515517534094099901859993955696226032888747579842711257824849670188053046303911544239221230954507075949038282504505383144593479924 | 2025-04-25T19:42:28 | DS_xnio123pebli_0 | 1 | VASP | PBE | -178.974415 | [
[
0.00113688,
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-0.00292581
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[
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[
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[
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[
0.00300439,
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0.00178846
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[
0.00100939,
-0.002... | [
[
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[
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[
-0.00130029,
0.00395652,
0.01402714
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] | false | null | null | null | null | null | 0.004955 | 0.002669 | null | CO_5314509837092496084565497 | 5314509837092496084565497143652242589068284634115494738716262155682841758104716175483047886684098098837562130133980803341051046659592657557077606672429762 | 3417286897568417156176197243419769375974879541765919742276213715183409631070052769927591990858943188890284670270388129647110573227536090889881713891716653 | [
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[
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[
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] | [
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[
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6.865523135483747,
3.9151933697529206
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[
... | [
true,
true,
true
] | As9Gd9 | AsGd | AB | [
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] | [
0.5,
0.5
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33,
33,
33,
33,
33,
33,
33,
33,
33,
64,
64,
64,
64,
64,
64,
64,
64,
64
] | 18 | 2 | 3 | [
1,
1,
1
] | [
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] | [
"alexandria_id:agm1000017242"
] | data/MD/6465/MD_2992705870709036417606465.json | null | null | null | {"input": {"ENAUG": 537.243, "ENMAX": 320.59, "PREC": "high", "kpoints": [1, 1, 4]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2992705870709036417606465981592359206691171800924832340770276181546101897928276999844163405467417716506612881474354801745321107473393123738896772658703839", "id": "MD_2992705870709036417606465"} |
PO_1000536246264367208869379 | 10005362462643672088693797345578682815061702778183345014199699630363870602203572093885670946516606199015604751765191187233741117255293068737244211075070019 | 2025-04-25T19:50:43 | DS_xnio123pebli_0 | 1 | VASP | PBE | -156.406174 | [
[
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[
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[
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[
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[
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0.001... | [
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[
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],
[
0.00730943,
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] | false | null | null | null | null | null | 0.00418 | 0.002146 | null | CO_4632388667814151074327277 | 4632388667814151074327277108926181725129721280375859282110894282725658777965211403983664305447464347066343601935800249078833364435839557575925250236675546 | 11923070740227685349845457382201843442659008306899554761354715393151982379391920165639977353639067301666111310358077509300411090436888341430548550930241142 | [
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[
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[
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] | [
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[
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[
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5.99312979803195,
3.830850291781161
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[
6... | [
true,
true,
true
] | N9Ti9 | NTi | AB | [
"N",
"Ti"
] | [
0.5,
0.5
] | [
7,
7,
7,
7,
7,
7,
7,
7,
7,
22,
22,
22,
22,
22,
22,
22,
22,
22
] | 18 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/4443/MD_1297186596211645983394443.json | null | null | null | {"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "12971865962116459833944434477103559085259980445004972158513677356782892885026092238140922586982893347779255801404229525914693301044633143659433346132591391", "id": "MD_1297186596211645983394443"} |
PO_1000555369270834849405081 | 1000555369270834849405081741621790436131890158808264929615832340117913508407905157447320310234712044083135244217734644433229236103134549530464482875061886 | 2025-04-25T16:24:24 | DS_xnio123pebli_0 | 1 | VASP | PBE | -38.298001 | [
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[
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[
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[
0.13657709,
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[
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],
[
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] | false | null | null | null | null | null | 0.331446 | 0.151115 | null | CO_1248266898359476888447776 | 12482668983594768884477761000080942071624282815685533551132236059152557109036347996779129405412950508171856914600191035711763256717305409127557509277330447 | 13020488377149200920176320838398990469164295669102901802849432523228649150447567594973690575692799096066791403931203348396316192462882874530547198168659507 | [
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[
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] | [
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[
5.789985863727796,
8.376811955616462,
6.710454948624517
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[
... | [
true,
true,
true
] | Cl6Ti2 | Cl3Ti | A3B | [
"Cl",
"Ti"
] | [
0.75,
0.25
] | [
17,
17,
17,
17,
17,
17,
22,
22
] | 8 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/3095/MD_8372179199799450293123095.json | null | null | null | {"input": {"ENAUG": 482.848, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8372179199799450293123095189153033381357998135124379473155745223604455882123664379761408277233365988155338128048529475128737727558084207769699829612147457", "id": "MD_8372179199799450293123095"} |
PO_1000543874308401775869325 | 10005438743084017758693259602655485440038751442295398173097815353622341457708439124241489427842177327593263353029418965818550006029940293675832726799807802 | 2025-04-25T16:32:19 | DS_xnio123pebli_0 | 1 | VASP | PBE | -54.215532 | [
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[
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[
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[
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0
... | [
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0
],
[
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0
],
[
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] | false | null | null | null | null | null | 0.011173 | 0.00724 | null | CO_7407499782967636345851662 | 7407499782967636345851662911991193239576969245431130414410615462965395873667127791339377928437407047750879459915165992534942087937300667648810142310414478 | 68923249199889383171571149552821642456928937720867738580965564094987129006884891005368787813198792957936994958614410125709524149522182750481249555334359 | [
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[
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[
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[
4.3... | [
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true
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0.42857142857142855,
0.5714285714285714
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25,
25,
25,
7,
7,
7,
7
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1,
1,
1
] | [
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PO_1000544431525948786805812 | 1000544431525948786805812658029817159180809233102293193021038928401334503086544326477117658756207700793792233748904586276456479214400730652756799183105821 | 2025-04-25T16:32:19 | DS_xnio123pebli_0 | 1 | VASP | PBE | -6.070657 | [
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[
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0.6666666666666666,
0.3333333333333333
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55,
34
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PO_1000533539196157439567423 | 10005335391961574395674238096760464225053248553090827282340125811421382782325967189699327421852593613873091342940018644571356880776171991223745907866556735 | 2025-04-25T16:40:21 | DS_xnio123pebli_0 | 1 | VASP | PBE | -35.903169 | [
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[
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] | false | null | null | null | null | null | 0.037069 | 0.015771 | null | CO_8496918866858388564094355 | 8496918866858388564094355513038686116752760345813573888283849752526913596198164282536245687915884625359436750822945020764200004958849414776840770391704500 | 12963248445434057453125838600803615968454801022954694534382541569446585522024216768568078194608276655102128845424954915411285505129361645777167484162831957 | [
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[
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... | [
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true
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0.75,
0.25
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52,
52,
52,
52,
52,
52,
74,
74
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1
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PO_1000522537309992390071370 | 10005225373099923900713708981860230762272775238604862767567662996561226672812238793633505020265071570183576675075520194358888027437121978957180830534279012 | 2025-04-25T16:56:35 | DS_xnio123pebli_0 | 1 | VASP | PBE | -23.551527 | [
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[
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[
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[
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true
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0.3333333333333333,
0.6666666666666666
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26,
26,
53,
53,
53,
53
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1,
1,
1
] | [
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] | [
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[
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] | false | null | null | null | null | null | 0.011698 | 0.005849 | null | CO_9994723136473186095587760 | 9994723136473186095587760169224801032812460687919587267264312723339127273525270302351121479794366657004460755123823397661928096565324200049807606813563979 | 3216818124908302768408146070436171583247640880472364551758907235279415836124907204676935886259820556475008489884511433942826701969388373498046160335576964 | [
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[
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6.108024525774043,
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] | [
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true,
true
] | Ag2I2 | AgI | AB | [
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0.5,
0.5
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47,
47,
53,
53
] | 4 | 2 | 3 | [
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1
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PO_1000539817877950634169074 | 1000539817877950634169074358318291733418128776694492519968772036552358990026991848739270079358642894824484831841124081877144123225409959494172622989441636 | 2025-04-25T18:27:05 | DS_xnio123pebli_0 | 1 | VASP | PBE | -49.72069 | [
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[
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[
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[
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] | false | null | null | null | null | null | 0.007311 | 0.00357 | null | CO_3142402149840145490179064 | 3142402149840145490179064136590043141465041486159851543062859417449663196106628431691692715761254960015394036055919981249858201442978613557528814485073168 | 3018786515247648393348552519965264549213943565354681692436516322388250609255489836950545772632807843597006054556879325500087069071666536562347430588933125 | [
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[
... | [
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true,
true
] | Ni6O6 | NiO | AB | [
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0.5,
0.5
] | [
28,
28,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8
] | 12 | 2 | 3 | [
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1,
1
] | [
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] | [
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] | data/MD/4233/MD_7590622829890162576774233.json | null | null | null | {"input": {"ENAUG": 703.443, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "7590622829890162576774233446365701108981400311541487249357707083942496809056406587049974482726178512982952571265586014459478537625421907440804971421580412", "id": "MD_7590622829890162576774233"} |
PO_1000546999144246747042402 | 10005469991442467470424021052861715898626112023767328223495212794122669855978660095127052149118746360208542323600440209423104885665859697566990097423920420 | 2025-04-25T18:27:05 | DS_xnio123pebli_0 | 1 | VASP | PBE | -53.887019 | [
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[
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[
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[
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] | false | null | null | null | null | null | 0.39569 | 0.178316 | null | CO_1645017738729499520707074 | 1645017738729499520707074244870446165549791095479657789533802454486991212192733567746569836580048547424869105259344852929896635226067520086260067615790453 | 2553525899878146384322024670788105932642103180217602056611292356131245321295181978744123308126443479083180504539884980570994599526439130193079952674572874 | [
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[
7.07... | [
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true,
true
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0.5,
0.5
] | [
26,
26,
26,
26,
15,
15,
15,
15
] | 8 | 2 | 3 | [
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1,
1
] | [
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] | [
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] | data/MD/7141/MD_1309758664894661576007141.json | null | null | null | {"input": {"ENAUG": 578.342, "ENMAX": 366.5475, "PREC": "high", "kpoints": [1, 1, 15]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "13097586648946615760071416145702224014759979453160258007500175861273457218506432132351513894069125391338623962039824958958802162806874108169615236414861961", "id": "MD_1309758664894661576007141"} |
PO_1000584435144840330846297 | 10005844351448403308462978872777532202212277897352709503513941259087381250911194075318035139348621970564146126752083449109619876977910930843476481296271368 | 2025-04-25T18:27:05 | DS_xnio123pebli_0 | 1 | VASP | PBE | -49.714144 | [
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[
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[
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0.000... | [
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[
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] | false | null | null | null | null | null | 0.026362 | 0.010719 | null | CO_5493474485712842865626629 | 5493474485712842865626629259149198365351947252458022499902138062218861158072674922389302829731895082402075891132563348244050701343657452716211822539601301 | 3655771564257321360785517027313380371088179858544358263062258806503557896304540930815390719907394998311684196204855335141483672734636504740908919441965991 | [
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[
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[
4... | [
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true,
true
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28,
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28,
28,
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8,
8,
8,
8,
8
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1
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PO_1000590379181918323509295 | 10005903791819183235092956015278334392493025811412361971557341972322055502471951676003307706115211336160937863659824687623891016795168024488888475122361806 | 2025-04-25T18:27:05 | DS_xnio123pebli_0 | 1 | VASP | PBE | -72.106608 | [
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true
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27,
27,
27,
27,
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15,
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15
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PO_1000550628488035393547701 | 1000550628488035393547701152365744285715410893888279876893711577778815952575154919337226970598446568708452031119299495864661539053025369796094796766451306 | 2025-04-25T18:35:38 | DS_xnio123pebli_0 | 1 | VASP | PBE | -23.437713 | [
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0
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true
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0.5,
0.5
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27,
27,
7,
7
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PO_1000503853578845999710998 | 10005038535788459997109988355580156212793749449247079490847256857539140785224595487965377710440494798004692339909152340711710001640780470774000284784660381 | 2025-04-25T18:44:04 | DS_xnio123pebli_0 | 1 | VASP | PBE | -20.642481 | [
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[
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[
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true,
true
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0.6666666666666666,
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17,
17,
17,
17,
28,
28
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] | [
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PO_1000543905141250909036608 | 10005439051412509090366086273054463209286595839419449067858772386525249151130279653779577640281990848524528333902155726701126081141125128533469108276792333 | 2025-04-25T18:44:04 | DS_xnio123pebli_0 | 1 | VASP | PBE | -22.774323 | [
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[
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0
],
[
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] | false | null | null | null | null | null | 0.003456 | 0.002187 | null | CO_3754341874800026937688159 | 3754341874800026937688159028606740082929260962833283502624188891053922378186788140654207935947075861720226477513591391608242423895798147192570706678329109 | 3887348865575323614380545117900424342223404232510505534083745828279774011428730897453107029989784772826013557018890060192541997877346532720043359527312684 | [
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[
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true
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0.5,
0.5
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79,
79,
79,
79,
9,
9,
9,
9
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1
] | [
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] | [
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] | data/MD/6264/MD_5697116846768743330846264.json | null | null | null | {"input": {"ENAUG": 613.614, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "5697116846768743330846264870746915339628957802538504277984678306893263269792483724386352544567087773817458155430988365876125179032762416038735701285576413", "id": "MD_5697116846768743330846264"} |
PO_1000552802259845400085174 | 10005528022598454000851740098594689457294484453613804220894920390552571945463460059618922750366555025834168166027253393150109729053946940876871348915197715 | 2025-04-25T18:44:04 | DS_xnio123pebli_0 | 1 | VASP | PBE | -19.253277 | [
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0
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[
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[
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] | false | null | null | null | null | null | 0.009117 | 0.005789 | null | CO_8345428141581788579992273 | 8345428141581788579992273443055348029200368519273676374184042098954126203658072948772342304267119209683332757328703906171556995034388906430807596616022642 | 5263917990024715140644565817921910195691023168915742991494374950118934887260241512819643273204179221173826796502894439821288826781779442933909099368532293 | [
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[
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... | [
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true,
true
] | Cd2F4 | CdF2 | A2B | [
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0.3333333333333333,
0.6666666666666666
] | [
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48,
9,
9,
9,
9
] | 6 | 2 | 3 | [
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1
] | [
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] | [
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] | data/MD/5211/MD_9112468938894824890845211.json | null | null | null | {"input": {"ENAUG": 613.614, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "9112468938894824890845211826909904725539589535664232187226694422183672270120840062842910802327367060703176151671549901243676860573770339969712490200793675", "id": "MD_9112468938894824890845211"} |
PO_1000561113394359179448618 | 10005611133943591794486188030808072306111130645156086585763545741345761874081054808779573379381040490549454942827034710477600699618599675584454461410749193 | 2025-04-25T18:52:16 | DS_xnio123pebli_0 | 1 | VASP | PBE | -56.998667 | [
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[
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[
0.32049776,
0.0757... | [
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[
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],
[
0.00087399,
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] | false | null | null | null | null | null | 0.377077 | 0.280353 | null | CO_7913364116080469315121066 | 7913364116080469315121066559003508718460301316556459992084215112238148425851152001084663879076970618142699184919932331074978169724335993104157853723665330 | 11607578307227298879623583282388951463728739846104053161444950037359152149889385556507694433819752015847193095925891844625995504814814477906400690544392904 | [
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[
... | [
true,
true,
true
] | F8Si2 | F4Si | A4B | [
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] | [
0.8,
0.2
] | [
9,
9,
9,
9,
9,
9,
9,
9,
14,
14
] | 10 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/1464/MD_1293771470260456810261464.json | null | null | null | {"input": {"ENAUG": 613.614, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 8]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "12937714702604568102614641519264576355481586707462775821566302645196818534984200099674063868404349376625708120015324306589714751111416399189493383310316897", "id": "MD_1293771470260456810261464"} |
PO_1000606076647085280071625 | 10006060766470852800716258126014657844843659795929392659584647855313259680412774073051022146510172234502431953529097756013878625419835948208983250596945029 | 2025-04-25T19:33:59 | DS_xnio123pebli_0 | 1 | VASP | PBE | -22.176515 | [
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[
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[
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[
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[
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]
] | false | null | null | null | null | null | 0.011473 | 0.007017 | null | CO_1174382635525420248131359 | 11743826355254202481313592291563113271655879708823029888080938961528120742342760053356846219884348567203407468646292813330689509466111620948557584446416831 | 5511056369397312754072550579423286997974161213857417752400374639740406384181767963554311598740643903911570155052502631570623512861617610618807652142400748 | [
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[
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] | [
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[
2.... | [
true,
true,
true
] | Be3Se3 | BeSe | AB | [
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"Se"
] | [
0.5,
0.5
] | [
4,
4,
4,
34,
34,
34
] | 6 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/0849/MD_1217429709634239044140849.json | null | null | null | {"input": {"ENAUG": 531.926, "ENMAX": 385.9375, "PREC": "high", "kpoints": [1, 1, 11]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "12174297096342390441408491029279325127636777291820920099501297695319866710702309240574499206525396859626243595230982913812254988132588313083036290199798542", "id": "MD_1217429709634239044140849"} |
PO_1000628441189504406756684 | 1000628441189504406756684362084634930503059335279821424493457153077920509764644794275622384095402251388192454081736543537408505928765502799826901548870639 | 2025-04-25T19:33:59 | DS_xnio123pebli_0 | 1 | VASP | PBE | -41.468438 | [
[
0.00038179,
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0.00127338
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[
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0.01220705,
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[
0.00257142,
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0.0021617
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[
0.00091547,
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],
[
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0.00229474,
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] | false | null | null | null | null | null | 0.022962 | 0.013139 | null | CO_1155802882062732035218335 | 1155802882062732035218335103598928034362680889351831958270557867945819125862239712394327865489653953115291961349030413943648759712904222343480100359438378 | 5870929947712485263047284730657814502851068830315523499909781237449108150829373248138584338439708534597316493812181868745945895741028882794055961096969821 | [
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16.07357691,
0
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[
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3.71665507
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4.858744413480603,
10.850073647518128,
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[
2.096627093630148,
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[
4.42158703635871,
5.2227489295174845,
0.1916841809091066
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[... | [
true,
true,
true
] | Cu6Te6 | CuTe | AB | [
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] | [
0.5,
0.5
] | [
29,
29,
29,
29,
29,
29,
52,
52,
52,
52,
52,
52
] | 12 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/5125/MD_7099466985363244501645125.json | null | null | null | {"input": {"ENAUG": 758.233, "ENMAX": 460.75625, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "7099466985363244501645125868658140060467989692619769798978790063006345438608000489666800123678824843066732885234974223550279126978204773544524643379150766", "id": "MD_7099466985363244501645125"} |
PO_1000631518170197967708245 | 10006315181701979677082452381881994894454777140215243875307984742569496959977054706825486377769646856567288961317745037257273551592917408781913727173777182 | 2025-04-25T19:42:28 | DS_xnio123pebli_0 | 1 | VASP | PBE | -19.514714 | [
[
0.11843323,
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0.00040264
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[
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0.07246217,
0.00252998
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[
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[
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0.00248674
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[
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[
0.10751954,
0.0623... | [
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[
0.12423493,
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],
[
0.00186047,
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0.5041959
]
] | false | null | null | null | null | null | 0.137715 | 0.099659 | null | CO_2563050590265414927039789 | 2563050590265414927039789175226687012983798152101265545674592111703769981291182336285527481648083831357399529100665090596540741136538254400959075082784011 | 4309875638768977911038922875085989241966829690363840306117642145665888198163823493446617124110437487382494547153599776079340893049578243027243911576061861 | [
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[
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16.52815149,
0
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[
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4.44313462
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] | [
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[
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[
7.163527394019057,
7.479221265597978,
1.0809016197012673
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[
... | [
true,
true,
true
] | Au4I4 | AuI | AB | [
"Au",
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] | [
0.5,
0.5
] | [
79,
79,
79,
79,
53,
53,
53,
53
] | 8 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/9903/MD_1304830354784845374739903.json | null | null | null | {"input": {"ENAUG": 370.139, "ENMAX": 287.435, "PREC": "high", "kpoints": [1, 1, 8]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "13048303547848453747399038031827041833613778249490846589744980474124482857361786805386899376088738418178695087852787368222214367803418506691947439740962112", "id": "MD_1304830354784845374739903"} |
PO_1000695717414865723781885 | 10006957174148657237818852585027383212649854630922964221169764883302249502172058068556461328341391221397320772462743929293402776804177666094667439357213244 | 2025-04-25T16:16:59 | DS_xnio123pebli_0 | 1 | VASP | PBE | -49.701753 | [
[
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0.0061475,
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[
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[
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[
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[
0.00913179,
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],
[
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[
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[
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],
[
0.01229344,
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-0.03263464
]
] | false | null | null | null | null | null | 0.014716 | 0.008323 | null | CO_4293780859295012081917643 | 4293780859295012081917643069950305292541321790843552918984066663423659298669988804984376903245800101648547320955468100118395665027244489490424025357180248 | 7543874337478753940246895432984908774044194602516152801118272962195525926567719538713835694123913649269838851898789156222387543442394106678792300987575390 | [
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0
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[
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16.38753921,
0
],
[
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3.73143148
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] | [
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[
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7.484354835228413,
2.424664212545582
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[
... | [
true,
true,
true
] | Ni5S5 | NiS | AB | [
"Ni",
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] | [
0.5,
0.5
] | [
28,
28,
28,
28,
28,
16,
16,
16,
16,
16
] | 10 | 2 | 3 | [
1,
1,
1
] | [
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] | [
"alexandria_id:agm1000011524"
] | data/MD/9763/MD_8996759765294095328349763.json | null | null | null | {"input": {"ENAUG": 703.443, "ENMAX": 459.93125, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8996759765294095328349763591040157736358693840165115878730295655003338637949746984533329074317956446636108696600875918979301657974663608144257790343188379", "id": "MD_8996759765294095328349763"} |
PO_1000626433530994680811861 | 10006264335309946808118618368391784404534684691391452966495917056206584375194537481617905889786798854728370444933375571071839038769756676345766960298072939 | 2025-04-25T16:24:24 | DS_xnio123pebli_0 | 1 | VASP | PBE | -17.184916 | [
[
0.00097427,
0.00280933,
0.00579049
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[
0.00097427,
0.00280933,
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[
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0
],
[
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0
]
] | [
[
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0
],
[
0.02338199,
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0
],
[
0,
0,
-0.02066079
]
] | false | null | null | null | null | null | 0.010178 | 0.007019 | null | CO_8195380470340126168703866 | 8195380470340126168703866313977170961436142594762679238166204092079063836085619765502068071176022625505334441454188455195262898866934373614844279749844698 | 1467667069998961548336994923218165688912588258995578041230526776758880421761643914815667724715431902497271615435185031574171060443000837953770602464936739 | [
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0
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[
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13.93053135,
0
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[
0,
0,
8.08962787
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] | [
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[
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2.0224069675
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[
3.122751558097859,
6.377879944941278,
6.067220902499999
]
] | [
true,
true,
true
] | P2Tb2 | PTb | AB | [
"P",
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] | [
0.5,
0.5
] | [
15,
15,
65,
65
] | 4 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/2840/MD_8973712764966596965752840.json | null | null | null | {"input": {"ENAUG": 342.924, "ENMAX": 337.5, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8973712764966596965752840737538360916673942465978872040344650682636817121802418131253084588678040293004434235384818644712449783057054492289351556832732069", "id": "MD_8973712764966596965752840"} |
PO_1000675685085496932541922 | 10006756850854969325419222271162045484422222617388916798801604320631695774065354532942767188761910306901493136465293817795066545944028873609347938023296873 | 2025-04-25T16:40:21 | DS_xnio123pebli_0 | 1 | VASP | PBE | -28.51906 | [
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[
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[
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[
0,
0,
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],
[
... | [
[
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0,
0
],
[
0,
-0.31494963,
0
],
[
0,
0,
0.0297411
]
] | false | null | null | null | null | null | 0.004814 | 0.003292 | null | CO_2218497180366714678495920 | 2218497180366714678495920816827764837808328987306139737105213629349700744234775832368107124361964429940106071493899851434756202711363353599640806945413589 | 11102026758437967588167189090607220739405327301867833082458736485520845823720793596175749808396884903531718130633747132043573416981188748380315873169425097 | [
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[
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[
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] | [
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[
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[
4.567801733072657,
10.173315939337717,
3.8446335469001838
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[
... | [
true,
true,
true
] | Te6Tl4 | Te3Tl2 | A3B2 | [
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] | [
0.6,
0.4
] | [
52,
52,
52,
52,
52,
52,
81,
81,
81,
81
] | 10 | 2 | 3 | [
1,
1,
1
] | [
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] | [
"alexandria_id:agm1000009226"
] | data/MD/9446/MD_2328455189411301599739446.json | null | null | null | {"input": {"ENAUG": 395.511, "ENMAX": 296.32875, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2328455189411301599739446494599422472218924799571155913060180624712905019916104145333644548671422013345822906969977349929067629810939895479052357741434969", "id": "MD_2328455189411301599739446"} |
PO_1000688357672682984439550 | 10006883576726829844395504344869189439009002768991581791024773193570380933986669295956035417772951313717685667993073637370332088950734438987049943541343639 | 2025-04-25T16:40:21 | DS_xnio123pebli_0 | 1 | VASP | PBE | -19.373205 | [
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0.0022701
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[
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0.00039943,
0.0022701
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[
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[
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[
0.00375841,
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],
[
-0.00375841,
0.00019163,
... | [
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0,
0
],
[
0,
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0
],
[
0,
0,
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]
] | false | null | null | null | null | null | 0.004395 | 0.003381 | null | CO_1331863751388430920122752 | 13318637513884309201227529948212504705753351952794710811923438537347408430277335485935695701206977421367930961829795439274654879209771332572722955859783531 | 9554706992853840128566903842396644315533808660964465060289884831000912921910190258438053847181106664524307622538877312737056228699247705156435539957332442 | [
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[
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18.30371569,
0
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[
0,
0,
2.57319513
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] | [
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[
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[
10.482905121693642,
12.409166955105142,
1.6900236893162799
],
... | [
true,
true,
true
] | S4Zn4 | SZn | AB | [
"S",
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] | [
0.5,
0.5
] | [
16,
16,
16,
16,
30,
30,
30,
30
] | 8 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/5024/MD_4018756855353292913535024.json | null | null | null | {"input": {"ENAUG": 575.892, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 15]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "4018756855353292913535024594485501361931415253064888321424172816410811767006840611197066578598381329204034641170223427422110745731094298247662858150510275", "id": "MD_4018756855353292913535024"} |
PO_1000664928359234200029407 | 10006649283592342000294075297836675874581122118257960961904872498637462299665946996040699453154227851228967332081008120954778323773471212013158134919575642 | 2025-04-25T16:48:43 | DS_xnio123pebli_0 | 1 | VASP | PBE | -48.822045 | [
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0.00174677
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[
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[
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[
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[
0.01539272,
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],
[
0.06538106,
0.16196916... | [
[
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0.02101502
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[
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0.01225366
],
[
0.02101501,
0.01225367,
-0.02827586
]
] | false | null | null | null | null | null | 0.174701 | 0.087064 | null | CO_7442296900877718599144423 | 7442296900877718599144423922086127263415076966497575954802978782458503231062144989319410764319705473215120514724342722402988447988141472832895213776912478 | 6709066887035988116077902063268994359844586921254272503583390440192034818671787532531805811804174745997443534387141150571412885148635702417624392507773635 | [
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[
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0
],
[
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0,
3.96695705
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] | [
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[
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[
6.2059921135862925,
7.29369821944444,
3.304393781021764
],
[
... | [
true,
true,
true
] | Nb3O3 | NbO | AB | [
"Nb",
"O"
] | [
0.5,
0.5
] | [
41,
41,
41,
8,
8,
8
] | 6 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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PO_1000614516404054612872498 | 10006145164040546128724989236520852828664367721983320726641608819819013825397392664614973753543550189729185730186400355587464155194101126688351516635808365 | 2025-04-25T17:04:24 | DS_xnio123pebli_0 | 1 | VASP | PBE | -27.853966 | [
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[
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[
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[
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6.30032633
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true,
true
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0.5,
0.5
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25,
25,
8,
8
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1,
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1
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PO_1000631098830253542203444 | 10006310988302535422034446973767040735185639596406039180524212466719923970829553714149961676121864679584837427844048897840306659173030198943177423186031848 | 2025-04-25T17:04:24 | DS_xnio123pebli_0 | 1 | VASP | PBE | -46.660328 | [
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[
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[
4.65... | [
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true,
true
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0.8333333333333334,
0.16666666666666666
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35,
35,
35,
35,
35,
35,
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35,
35,
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74,
74
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1,
1
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] | [
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PO_1000645000758798178955380 | 10006450007587981789553806657594969013266207093442213216073165377226548644245378563169794417477101368281645582373706101065774705989508601904974541018911717 | 2025-04-25T17:04:24 | DS_xnio123pebli_0 | 1 | VASP | PBE | -51.320664 | [
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[
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[
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[
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[
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12.5842560316709,
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[
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true,
true,
true
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0.5,
0.5
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25,
25,
25,
25,
15,
15,
15,
15
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1,
1,
1
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PO_1000673290666584115260400 | 10006732906665841152604008361202471434405622060220961054732523788004066627982396289268384451798440208544712720617921269565037415631473374907172542420642208 | 2025-04-25T18:02:23 | DS_xnio123pebli_0 | 1 | VASP | PBE | -17.40872 | [
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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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6.13797483
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3.748928090368145,
6.496072823643902,
5.4693056320325
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] | [
true,
true,
true
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0.5,
0.5
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4,
4,
8,
8
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1
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PO_1000608793168347218974468 | 10006087931683472189744681505907847774148451809078871925553183126653923320240779791852325367347488275539680102074321382310155307521294259008239007443015183 | 2025-04-25T18:10:34 | DS_xnio123pebli_0 | 1 | VASP | PBE | -30.341284 | [
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[
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[
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[
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[
-0.01252088,
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] | false | null | null | null | null | null | 0.060815 | 0.056547 | null | CO_1149936660349915282161193 | 11499366603499152821611934926237090562255215839099944216663071050948392252087425063832186182559043251206524393597221141906301194029409638934835172102434935 | 2424858816524531048032393940573802502290574502405521244638587293528739983874647848505202049845470062783280191787850166160133382321027187397276492186404772 | [
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[
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[
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true,
true,
true
] | Ga3N3 | GaN | AB | [
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0.5,
0.5
] | [
31,
31,
31,
7,
7,
7
] | 6 | 2 | 3 | [
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1
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[
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[
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[
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[
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] | false | null | null | null | null | null | 0.007144 | 0.004449 | null | CO_1124683884360890658196889 | 11246838843608906581968896364219166774666041140549656599462186019053610587786275126920241708348871246013018642020034523482526892501143495496501666920981367 | 4378927640922757540203571687917091940911556383820252165833012514141441947130229946258254793268996801745184113667178142508432212725771216591883131908551919 | [
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10.30236275692068,
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[
... | [
true,
true,
true
] | In3Te3 | InTe | AB | [
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] | [
0.5,
0.5
] | [
49,
49,
49,
52,
52,
52
] | 6 | 2 | 3 | [
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1,
1
] | [
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] | [
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] | data/MD/9640/MD_9411747861490930175939640.json | null | null | null | {"input": {"ENAUG": 449.704, "ENMAX": 299.0225, "PREC": "high", "kpoints": [1, 1, 9]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "9411747861490930175939640482549605798658196901301695072565319784175307652621808696593077198463332550490181160523024966112859667127994149103910335564033332", "id": "MD_9411747861490930175939640"} |
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[
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[
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0.006256... | [
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[
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[
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[
3... | [
true,
true,
true
] | La3N3 | LaN | AB | [
"La",
"N"
] | [
0.5,
0.5
] | [
57,
57,
57,
7,
7,
7
] | 6 | 2 | 3 | [
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1,
1
] | [
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] | data/MD/6727/MD_9896499142795564955986727.json | null | null | null | {"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "989649914279556495598672799380992466482936026094553340969507482085476869468828014982860952157652490626908167605235414343794285295590105359868442543875078", "id": "MD_9896499142795564955986727"} |
PO_1000605115268071531322298 | 10006051152680715313222981060357659391781233848525491838486184981758035433224295795131280476005999844405537371778950596519400136652177796363546367796522901 | 2025-04-25T18:27:05 | DS_xnio123pebli_0 | 1 | VASP | PBE | -29.528725 | [
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[
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[
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[
0.00004602,
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] | false | null | null | null | null | null | 0.009641 | 0.0066 | null | CO_1165235023136404583832756 | 11652350231364045838327565360336633436352864592868215073247290576061570076658305501099600157151282234565172989315917243543786556665811239212498427218934476 | 5858986529230252748809221760758092689391036252426537459810890687817696292604174084604205664150982095324810449779535367032582319769372800345816036473454268 | [
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true,
true
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0.5,
0.5
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53,
53,
53,
53,
53,
53,
49,
49,
49,
49,
49,
49
] | 12 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/9640/MD_9411747861490930175939640.json | null | null | null | {"input": {"ENAUG": 449.704, "ENMAX": 299.0225, "PREC": "high", "kpoints": [1, 1, 9]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "9411747861490930175939640482549605798658196901301695072565319784175307652621808696593077198463332550490181160523024966112859667127994149103910335564033332", "id": "MD_9411747861490930175939640"} |
PO_1000642788138786958280687 | 10006427881387869582806871761916077076678699512285969842729438902590593510017528941932184102256618569201329993095472071092809255073092002526653102618232557 | 2025-04-25T18:27:05 | DS_xnio123pebli_0 | 1 | VASP | PBE | -125.210517 | [
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0.01097776,
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[
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[
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[
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[
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],
[
0.00830844,
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0.02472639
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] | false | null | null | null | null | null | 0.011406 | 0.007237 | null | CO_1102734287584484720429756 | 11027342875844847204297563171409754373085911682268210764300848429309748036202437516389994831797936627740019538499392769050320694376039173342361798150583461 | 8379711791646770417183120841563820964847159853087655021213844060232055826627438399938867541403313073456236034342800986903166330527942969845026462872292504 | [
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[
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16.37367635,
0
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[
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3.86245222
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] | [
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[
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3.5634177315451248
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[
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true,
true,
true
] | Gd6P6 | GdP | AB | [
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] | [
0.5,
0.5
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64,
64,
64,
64,
64,
64,
15,
15,
15,
15,
15,
15
] | 12 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/7918/MD_2573277915483780821817918.json | null | null | null | {"input": {"ENAUG": 537.243, "ENMAX": 337.5, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2573277915483780821817918377362676902695209344209460720220318607766005840562577185965491224404321891868218000843819956322895247797266433768965198219523804", "id": "MD_2573277915483780821817918"} |
PO_1000661380569267589030359 | 10006613805692675890303597918885878999060641312628004864013477364285290642603544832663851461282277573066402222465069638720569067712796046113597055573283894 | 2025-04-25T18:27:05 | DS_xnio123pebli_0 | 1 | VASP | PBE | -49.282667 | [
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0.00107797
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[
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[
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[
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[
0.00349392,
0.006420... | [
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[
0.00276859,
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0.02437052
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] | false | null | null | null | null | null | 0.010466 | 0.005694 | null | CO_8257639579025538506677164 | 8257639579025538506677164583534737714441195428833254979020583064097820015880465869212809671612224086085375439577082282487373792650120997636970375897472695 | 2559690387790787613717326725859673165531336564906937295018798923157997731664468902958400527177224145022002343783374125839663374438355968610605543444583597 | [
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[
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0
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[
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2.50397187
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[
... | [
true,
true,
true
] | Co4N4 | CoN | AB | [
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] | [
0.5,
0.5
] | [
27,
27,
27,
27,
7,
7,
7,
7
] | 8 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/2530/MD_4160283488266851855632530.json | null | null | null | {"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 15]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "4160283488266851855632530866357844679887136349570987089764260836424643243991950805153012827151967383281150708918007900890890626301747127304343677965870015", "id": "MD_4160283488266851855632530"} |
PO_1000606239095378050117507 | 10006062390953780501175070991513630335912617734209081436793686505260193346647565464636559955420533199947741214248224393829273515038749138917141085860498405 | 2025-04-25T18:35:38 | DS_xnio123pebli_0 | 1 | VASP | PBE | -61.421993 | [
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0.0102928
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[
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[
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[
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0.0153229... | [
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[
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[
0.19636502,
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] | false | null | null | null | null | null | 0.044309 | 0.026162 | null | CO_3128518766290613500370647 | 3128518766290613500370647445864123078345282790688625566662261906613132783540473877263311249159868469663751310950538656113267199700514994906660773069642814 | 9817988802037638292433363798701731437468844161221031781296573165817454663371178313147520503185165846686324490299308250617556397364393849901722225741569044 | [
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[
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[
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[
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1.1571879120989221
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... | [
true,
true,
true
] | B4O6 | B2O3 | A3B2 | [
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] | [
0.4,
0.6
] | [
5,
5,
5,
5,
8,
8,
8,
8,
8,
8
] | 10 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/6092/MD_1203958457309022339886092.json | null | null | null | {"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 16]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "12039584573090223398860922318429108554095233969952313155832766121959480565812820153017499397284537001618316633255013109394105023581042789333690203296955639", "id": "MD_1203958457309022339886092"} |
PO_1000648867858076512634618 | 10006488678580765126346182581647863769336633523254189986214956249904924925041809463031630891787542465506901649642672082442852234012065816208372481129993337 | 2025-04-25T18:35:38 | DS_xnio123pebli_0 | 1 | VASP | PBE | -78.105957 | [
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-0.05952484
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[
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[
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[
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[
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[
0.02763377,
0.0288245... | [
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[
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[
-0.06776447,
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0.18455107
]
] | false | null | null | null | null | null | 0.099803 | 0.058376 | null | CO_1000648988357112156576094 | 10006489883571121565760949029786376763826830377508575288449609833971102237263682115332972785338654580807966155620859530140715130994262454958882345624236748 | 3624683134213824387981950968261615744425416583581922405655319852480549778894584130456952700856669361062922179077618130635272210825537353327495834079680428 | [
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[
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[
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[
... | [
true,
true,
true
] | Be6O6 | BeO | AB | [
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] | [
0.5,
0.5
] | [
4,
4,
4,
4,
4,
4,
8,
8,
8,
8,
8,
8
] | 12 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/4896/MD_1036649243195626396734896.json | null | null | null | {"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 8]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "10366492431956263967348966163444274387054552899951448408044841686812703956233256273169917392545193749545398757924880954676440816059184953854136539215138956", "id": "MD_1036649243195626396734896"} |
PO_1000683845530207382708727 | 10006838455302073827087275260628932202489867031182251022234998047066656739305086865222358071994197837927045664388026596049856841592468169158610716431788105 | 2025-04-25T18:35:38 | DS_xnio123pebli_0 | 1 | VASP | PBE | -28.246443 | [
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0.01170351,
0
],
[
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0
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[
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[
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[
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0
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[
0.00088952,
-0.003... | [
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0
],
[
0,
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0
],
[
0,
0,
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]
] | false | null | null | null | null | null | 0.011764 | 0.007609 | null | CO_7221052902852832269663987 | 7221052902852832269663987331486789480629083796040876652237077055377326967593769993811333101777112481030131013058550855576328632730147941550075423610902179 | 1878243054830959558724316228511838916571271957618333242876531568327270696335523432518087515179936125799442659355393907305268344727610188768255530940331874 | [
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[
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[
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] | [
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[
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3.889048930399433
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[
... | [
true,
true,
true
] | Ca4Te4 | CaTe | AB | [
"Ca",
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] | [
0.5,
0.5
] | [
20,
20,
20,
20,
52,
52,
52,
52
] | 8 | 2 | 3 | [
1,
1,
1
] | [
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] | data/MD/0990/MD_4983942815986952159880990.json | null | null | null | {"input": {"ENAUG": 420.852, "ENMAX": 333.2325, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "4983942815986952159880990654984910138525623417795372151788869513321347173020326068689237504143069870709441743495383782870484077605316060637451055887911438", "id": "MD_4983942815986952159880990"} |
PO_1000605602570095587565913 | 10006056025700955875659130588408956330917883149424512387813473104771009316264342107640624703874089399815570248109611036856529670591830648308527249683095413 | 2025-04-25T18:44:04 | DS_xnio123pebli_0 | 1 | VASP | PBE | -35.702475 | [
[
-0.00122528,
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[
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[
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0
],
[
0.00245723,
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... | [
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0
],
[
0.00961152,
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0
],
[
0,
0,
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]
] | false | null | null | null | null | null | 0.004101 | 0.003229 | null | CO_7203645308182156630211432 | 7203645308182156630211432300858423054876777355751835012637907935838777273419796150246254304915583213179493402931231953115856756834486338551933725752541336 | 3773218232903920742943633154406649054428164735587304002865275026858060148372661802610007923286284335682120718469623689319382187744253966678866838102729111 | [
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[
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] | [
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[
5.7563926171442885,
7.82902608913696,
3.240656184031056
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[
3.39... | [
true,
true,
true
] | F6Ga2 | F3Ga | A3B | [
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[... | [
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true
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31,
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PO_1000677580631459401028013 | 1000677580631459401028013049965715395528612686478137644128959819026341184635071091683209698106243822352748158017212526398581207915903521313886385093723099 | 2025-04-25T20:45:06 | DS_xnio123pebli_0 | 1 | VASP | PBE | -155.747553 | [
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true
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7,
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PO_1000668145030380287512776 | 10006681450303802875127768810060927102395075816779345278172416361653211215473615200301077943335495804986772974213309143217489675907478293446130104099374074 | 2025-04-25T20:45:06 | DS_xnio123pebli_0 | 1 | VASP | PBE | -40.237705 | [
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PO_1000609099575233480459000 | 10006090995752334804590002215345447427238208926299635663238472754221016223431759453743396739456797641628437951615709699713401547363920754525230386516025584 | 2025-04-25T17:12:33 | DS_xnio123pebli_0 | 1 | VASP | PBE | -34.844792 | [
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24,
24,
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15,
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15
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[
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PO_1000664380690787467834250 | 10006643806907874678342504289567670117166142865696526018025771178827836767873383135795110292369242559596643587655159744569818431848757821418175813662153523 | 2025-04-25T22:12:47 | DS_xnio123pebli_0 | 1 | VASP | PBE | -55.1477 | [
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[
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[
5.2... | [
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true
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0.5
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PO_1000673168323460086793367 | 1000673168323460086793367089984245410862392096734132114856096565885716487564759301651352730891053068840102266027877039912685550086207622998102589329492163 | 2025-04-25T20:51:45 | DS_xnio123pebli_0 | 1 | VASP | PBE | -88.745208 | [
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PO_1000622197939221876596142 | 10006221979392218765961426455285000783178914661453142072063440980398374696870303292457617025722390563338463635417592752871395582254334253984773421839065756 | 2025-04-25T20:57:22 | DS_xnio123pebli_0 | 1 | VASP | PBE | -164.756729 | [
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PO_1000654703762096690718642 | 10006547037620966907186428424603768257663937524912411894401408704440059244846850199390003182834013266595402890002790687213421558386267005490810911192030807 | 2025-04-25T21:09:48 | DS_xnio123pebli_0 | 1 | VASP | PBE | -47.490258 | [
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true
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PO_1000661870952860377029896 | 10006618709528603770298961764523782584927408444967382821359598469393269492307081622249408105799100196381828236379407465177361802703370178973749271725806476 | 2025-04-25T21:09:50 | DS_xnio123pebli_0 | 1 | VASP | PBE | -49.739566 | [
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true
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] | 24 | 2 | 3 | [
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PO_1000615980202246111656933 | 10006159802022461116569335126534266403666959590969839656758816581810136618811242267166583830821565663300504548741506561096504431371053694743726563122051472 | 2025-04-25T21:19:36 | DS_xnio123pebli_0 | 1 | VASP | PBE | -9.909667 | [
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81,
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81
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PO_1000685573223157886023123 | 10006855732231578860231232859977936987525715071052425090659701979712456744413158706327802154675750996719321681449900417339409845609730017882124314718700777 | 2025-04-25T21:19:33 | DS_xnio123pebli_0 | 1 | VASP | PBE | -16.642777 | [
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5.699858963850639,
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[
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[
5.699858963850639,
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0.0000043736338698000005
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[
... | [
true,
true,
true
] | Cl4Cu2 | Cl2Cu | A2B | [
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0.6666666666666666,
0.3333333333333333
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17,
17,
17,
17,
29,
29
] | 6 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/4037/MD_2404323903282399751784037.json | null | null | null | {"input": {"ENAUG": 758.233, "ENMAX": 460.75625, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2404323903282399751784037612350932951308264421260212713766766834129894064368117165027028973127093025572481777502886522069181599413664909132695190210685478", "id": "MD_2404323903282399751784037"} |
PO_1000686069068080310501809 | 10006860690680803105018091046210785254307524326982722484072957512925598808057391438642346093774829202766487369636568622231619937529729708777280047291429372 | 2025-04-25T21:24:09 | DS_xnio123pebli_0 | 1 | VASP | PBE | -33.221247 | [
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[
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[
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[
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[
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] | false | null | null | null | null | null | 0.019581 | 0.010672 | null | CO_1261432675124193996830224 | 12614326751241939968302243870019567840551243381747989928502480025366313958398808531489728414297365203745171598800076086109560921892782193771369079571777277 | 7399198785501911488161493671841869857833043570225160153322930669211062349391720344836525202125662157899220923851552681609111689048632955492403587078433058 | [
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[
6.024390552018658,
10.724195233504144,
2.1784764879599847
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[
... | [
true,
true,
true
] | F6Ir2 | F3Ir | A3B | [
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"Ir"
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0.75,
0.25
] | [
9,
9,
9,
9,
9,
9,
77,
77
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1,
1,
1
] | [
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] | [
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] | data/MD/3266/MD_7978637475361401951463266.json | null | null | null | {"input": {"ENAUG": 613.614, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 9]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "7978637475361401951463266901278500660717237520557553962887144112645233700716557859308849693530942682725758271826941619548419778774605810900006477685074065", "id": "MD_7978637475361401951463266"} |
PO_1000691781708501071045608 | 10006917817085010710456088356117699808073796925634465536437022376383004773312191194187683092119257603552281511125846066961649460734558856490710097549439261 | 2025-04-25T21:24:07 | DS_xnio123pebli_0 | 1 | VASP | PBE | -32.65207 | [
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0.00038882,
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[
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[
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[
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[
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[
0.01630472,
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0.0364759
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] | false | null | null | null | null | null | 0.024502 | 0.00995 | null | CO_1271970432337448538393772 | 12719704323374485383937720407760226947049903320854391802000364811538426488572012916517391691828578670960278291364761999166417477167228318630345490506052555 | 11660359544425371306131691429130873976930709170417753543926192510937210657423863268442103801648638616424140609140626833563644895431801241835139492751100007 | [
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0
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[
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6.34951227
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] | [
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[
4.... | [
true,
true,
true
] | Ni4O4 | NiO | AB | [
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] | [
0.5,
0.5
] | [
28,
28,
28,
28,
8,
8,
8,
8
] | 8 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/0547/MD_2459970608509119864060547.json | null | null | null | {"input": {"ENAUG": 703.443, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2459970608509119864060547797629297469326754509447533671294681754251280666290370578750435054668679730173569908695622733629497916533458855772101103632066780", "id": "MD_2459970608509119864060547"} |
PO_1000670008317938702720103 | 10006700083179387027201031523077751640347321423046670788468310917966782915071268764077511879542404965852200567264348114857268916719527899049109704915828793 | 2025-04-25T21:24:08 | DS_xnio123pebli_0 | 1 | VASP | PBE | -17.883057 | [
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0.00389779
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[
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[
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[
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0.0010... | [
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[
0.00075633,
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] | false | null | null | null | null | null | 0.008309 | 0.005663 | null | CO_7146258032524946904023091 | 7146258032524946904023091670926179933345975400740615186961691910221228647504942421157418921204169839176401333432401478485124285296338226311590649490169517 | 3263899177492554658870769924744466129331407404168334020920818049020095565866024586432448989687848661728893084891156635911964709395558116642897787763419939 | [
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[
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17.18227919
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] | [
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[
3.699537477362243,
6.778529515936818,
11.45922281967399
],
[
... | [
true,
true,
true
] | Cl3K3 | ClK | AB | [
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] | [
0.5,
0.5
] | [
17,
17,
17,
19,
19,
19
] | 6 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/9382/MD_7851874721216882396959382.json | null | null | null | {"input": {"ENAUG": 427.853, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 3]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "7851874721216882396959382457003665192132770065609464795264852580638992326398338623732596203341840386391852631671204611330067961518458258694768437128703633", "id": "MD_7851874721216882396959382"} |
PO_1000615323242391755599677 | 10006153232423917555996778583770485207014303023056534410492373283870049089122362623180133750325670463772002477626552735583002831508330992255125487609663223 | 2025-04-25T21:28:35 | DS_xnio123pebli_0 | 1 | VASP | PBE | -7.129402 | [
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0
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[
-0.0030778,
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0
],
[
0.00402854,
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0
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] | [
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0
],
[
0.00157925,
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0
],
[
0,
0,
0.01949445
]
] | false | null | null | null | null | null | 0.01018 | 0.007301 | null | CO_2480515115120382361501978 | 2480515115120382361501978376446613144158845438182373319028513454365643835799490952578754388125549030062076144734912954897241687427539083411083442423307832 | 10898042265428610929982521374516597999474811349007657765104982743384988132400326198922626533899498244770553194126500279893918478456169270544859969592421345 | [
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[
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14.20334491,
0
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[
0,
0,
4.9671278
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] | [
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[
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0
],
[
4.764544245966552,
6.111413969573758,
0
]
] | [
true,
true,
true
] | Ag2Te | Ag2Te | A2B | [
"Ag",
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] | [
0.6666666666666666,
0.3333333333333333
] | [
47,
47,
52
] | 3 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/8867/MD_9855723187755548418958867.json | null | null | null | {"input": {"ENAUG": 412.496, "ENMAX": 312.3075, "PREC": "high", "kpoints": [1, 1, 8]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "9855723187755548418958867298295133130492392998394115000037373114768321956921680929059510982909337284317151145247271749550037207442352487558897361121187461", "id": "MD_9855723187755548418958867"} |
PO_1000631364318180751782741 | 10006313643181807517827417679968884340143571148071300747068295717303696407893028549636702392043321544864786139737433319204117099615082467098671631598975183 | 2025-04-25T21:33:04 | DS_xnio123pebli_0 | 1 | VASP | PBE | -77.403094 | [
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[
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[
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[
0.00824426,
0.005349... | [
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[
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],
[
-0.03231738,
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0.00530107
]
] | false | null | null | null | null | null | 0.018254 | 0.011804 | null | CO_4715639593051353660534527 | 4715639593051353660534527227275202998575557655373245689718332199522127599727404703550418192111345627088990393369539435266760350684903167405628101544879519 | 11848217847514188392080733077972797889275435032684001793389873994728176849133998782509302494551144575055577534574426503578755581998439321678746135793485432 | [
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[
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] | [
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[
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16.88379804684611
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[
5... | [
true,
true,
true
] | Bi9P9 | BiP | AB | [
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] | [
0.5,
0.5
] | [
83,
83,
83,
83,
83,
83,
83,
83,
83,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 18 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/4099/MD_9468288519785104083504099.json | null | null | null | {"input": {"ENAUG": 342.924, "ENMAX": 337.5, "PREC": "high", "kpoints": [1, 1, 3]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "9468288519785104083504099217844799910788536425349700010338059534620042991904518088454264946505858653918606694520375595099429430524360283752370513507575930", "id": "MD_9468288519785104083504099"} |
PO_1000617481436090408081506 | 10006174814360904080815060436779584109562048694794325614766642835088928264106675492294998667520605454693457299907108322482250246412600233585096244353454600 | 2025-04-25T21:37:37 | DS_xnio123pebli_0 | 7 | VASP | PBE | -11.64104 | [
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0
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[
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] | [
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[
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0
],
[
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]
] | false | null | null | null | null | null | 0.002299 | 0.002245 | null | CO_7833989340395179284089942 | 7833989340395179284089942381040459037738450372352552298891269990632097475259714361158788234459497479457089406401225437816874294322888241547160340712204464 | 11821646896253819262090719029946580817036516470038687146107875288799045521667114796348834258543609301066301396200049568187214673566899612742956144253998678 | [
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[
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] | [
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[
3.7400043019634106,
6.503196994998354,
3.016294385025339
]
] | [
true,
true,
true
] | Cl2Rb2 | ClRb | AB | [
"Cl",
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] | [
0.5,
0.5
] | [
17,
17,
37,
37
] | 4 | 2 | 3 | [
1,
1,
1
] | [
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] | data/MD/4724/MD_9092098946776501769634724.json | null | null | null | {"input": {"ENAUG": 423.861, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 4]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "90920989467765017696347247544932493482013460377298125931778812391499648500481379345031401746711090924011142328807352298804837175592191819632994907589071", "id": "MD_9092098946776501769634724"} |
PO_1000672472783146691886084 | 1000672472783146691886084081393566517591978921600784430954553518244847618580128041210976666631321518109726142225811034634991804215329471083229140865224571 | 2025-04-25T21:37:36 | DS_xnio123pebli_0 | 1 | VASP | PBE | -11.043629 | [
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[
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[
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] | [
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[
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0
],
[
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0.12151264
]
] | false | null | null | null | null | null | 0.012032 | 0.008436 | null | CO_1240199143526281861420909 | 12401991435262818614209097359422266317061010528777013673169094951761767342005969126753853357916434503672999685017981483331789049679985806810882580291747969 | 12613651902944908378024076190657997724136617807422344368792400023455484076197015756431572186725277947986868655537391407541868823740485574662442999721002575 | [
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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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[
4.360833749243807,
7.065314219821217,
4.37482813
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] | [
true,
true,
true
] | I2V | I2V | A2B | [
"I",
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] | [
0.6666666666666666,
0.3333333333333333
] | [
53,
53,
23
] | 3 | 2 | 3 | [
1,
1,
1
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PO_1000673812168508792307267 | 10006738121685087923072672750060873933139791350781001899076332419868642425203331006431290032602833659211458672199751975360453914167466220485430904045999842 | 2025-04-25T21:46:15 | DS_xnio123pebli_0 | 1 | VASP | PBE | -64.574918 | [
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8,
8,
8,
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82,
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82
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PO_1000610562076464717467907 | 10006105620764647174679074177680483996664733260889983503663882238957884445748296094180355694235048940915627638369662693520445333665578430314888123504784228 | 2025-04-25T21:50:23 | DS_xnio123pebli_0 | 1 | VASP | PBE | -97.688602 | [
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0.5
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24,
24,
24,
24,
24,
24,
7,
7,
7,
7,
7,
7
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1
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[
6.29... | [
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true
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0.5,
0.5
] | [
7,
7,
7,
7,
45,
45,
45,
45
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1
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[
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[
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0.5,
0.5
] | [
8,
8,
8,
8,
50,
50,
50,
50
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1
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[
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] | false | null | null | null | null | null | 0.007386 | 0.004764 | null | CO_7546951516822740351714290 | 7546951516822740351714290141596896218035667980589380081694771789238616083034503363093318829297025560079345444808785352227447098573025706321846851818333458 | 11814682218609788267289423022797323998557583148264756019746702080184595642323492951802568126209398459571745330987289125604860365332396446345765566694816047 | [
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[
4... | [
true,
true,
true
] | Ho3N3 | HoN | AB | [
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0.5,
0.5
] | [
67,
67,
67,
7,
7,
7
] | 6 | 2 | 3 | [
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1
] | [
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[
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[
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[
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[
... | [
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true,
true
] | P6Sm6 | PSm | AB | [
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0.5,
0.5
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15,
15,
15,
15,
15,
15,
62,
62,
62,
62,
62,
62
] | 12 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/1499/MD_2630369652285576631661499.json | null | null | null | {"input": {"ENAUG": 342.924, "ENMAX": 337.5, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "263036965228557663166149962984170328784770178156424162570447542628144024566772846893474092434116135975583367450023637067938449048256520968226963986393716", "id": "MD_2630369652285576631661499"} |
PO_1000707101308763016455714 | 10007071013087630164557149366806505232721345259703987633779134286904862847834063864398177111200477439854285386929349110227942313881791025196403870139419949 | 2025-04-25T16:16:59 | DS_xnio123pebli_0 | 1 | VASP | PBE | -162.743989 | [
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0.00994941
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[
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[
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[
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[
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] | false | null | null | null | null | null | 0.117139 | 0.07714 | null | CO_5567583947350096229728546 | 5567583947350096229728546607931492941081197085363103041152664833941707195187977545233632944913032152612717394342657547664006336159512934845704205777914306 | 747476530350482078481709611393829685129129208830385472478083049627416783660774841789982732058141087929316698708154166680598499293701139217784969199845170 | [
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[
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true,
true
] | Nb12P8 | Nb3P2 | A3B2 | [
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0.4
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41,
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41,
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15,
15,
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15,
15,
15,
15,
15
] | 20 | 2 | 3 | [
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1
] | [
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] | [
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] | data/MD/6663/MD_1078407996440158387856663.json | null | null | null | {"input": {"ENAUG": 355.067, "ENMAX": 337.5, "PREC": "high", "kpoints": [1, 1, 9]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "1078407996440158387856663334986440016562033443546428346216287969488964730183913454571813903567276972679102375107575606921067276765563285388562962292276087", "id": "MD_1078407996440158387856663"} |
PO_1000794668582197142627040 | 10007946685821971426270403593307632935132220332002553534626039841328690394323222264379504888917658097437061780091732582506079369102834869993005227661129141 | 2025-04-25T16:24:24 | DS_xnio123pebli_0 | 1 | VASP | PBE | -27.608124 | [
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[
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[
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[
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[
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] | false | null | null | null | null | null | 0.009516 | 0.005207 | null | CO_2165217720678574208100459 | 2165217720678574208100459066521782622359344886608758681575556501738124109864313569317667195678496399336327893183024135033099853660686643183240801423505446 | 10102137344115646611071633880532441508678431576460183743977992505782160707061654568679354831357289207669657798523087747546963940818241243242514323776671877 | [
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[
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[
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[
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[
5.23201920475... | [
true,
true,
true
] | Nd3P3 | NdP | AB | [
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] | [
0.5,
0.5
] | [
60,
60,
60,
15,
15,
15
] | 6 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/1946/MD_1080551371542252813561946.json | null | null | null | {"input": {"ENAUG": 342.924, "ENMAX": 337.5, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "10805513715422528135619462193846867327577818225376500012283651186011589005138955876053847495686652454455328824987365509656109091290976843287035958083029506", "id": "MD_1080551371542252813561946"} |
PO_1000799247957006208848234 | 10007992479570062088482348305922419092146821732421143811310750485673767920489829746858989089360467431884482445470151509298507354858345057542131644886936215 | 2025-04-25T16:48:43 | DS_xnio123pebli_0 | 1 | VASP | PBE | -29.625479 | [
[
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0
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[
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[
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[
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[
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0
],
[
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] | false | null | null | null | null | null | 0.005345 | 0.004162 | null | CO_4811568631448790198518837 | 4811568631448790198518837309822717665087886396249608235955512200501021118188831282503953221237179206912700124222719063470868531346637270708843297982821798 | 3800258636395324518930096256066002045398189578252689918018492394471155297847072235680454439348036880255945589050448120125253180744680361007438155027711412 | [
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[
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[
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] | [
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[
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[
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... | [
true,
true,
true
] | CeF4 | CeF4 | A4B | [
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] | [
0.2,
0.8
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58,
9,
9,
9,
9
] | 5 | 2 | 3 | [
1,
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1
] | [
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] | [
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] | data/MD/9824/MD_1034249281790312237549824.json | null | null | null | {"input": {"ENAUG": 659.424, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 9]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "10342492817903122375498240925757762515168600589961029620654589078716286030591868859305849860905562225124708785224478328110438504340512608226685133062648998", "id": "MD_1034249281790312237549824"} |
PO_1000716681663564966040671 | 10007166816635649660406717341355534638142901519378144204825611036083207057263991320356147256117616709394139198262324928950090786717172511480062988439705839 | 2025-04-25T18:10:34 | DS_xnio123pebli_0 | 1 | VASP | PBE | -33.075241 | [
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[
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[
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[
0.32399145,
0.067... | [
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[
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[
0.48672897,
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] | false | null | null | null | null | null | 0.985575 | 0.690221 | null | CO_5296058246203113271605855 | 5296058246203113271605855237379405571770982508019504770500057711574990793876908842048807321398962778464128342291022264408780975639095430802405157249068436 | 12372780690152432043120025247696224230714365164240226733651840248614823840610205431948286868101037421249943485575278582664510230596739713452109801315748422 | [
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[
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[
2... | [
true,
true,
true
] | Fe3O3 | FeO | AB | [
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0.5,
0.5
] | [
26,
26,
26,
8,
8,
8
] | 6 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/5013/MD_2477569314207001681355013.json | null | null | null | {"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 11]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2477569314207001681355013097707224732721572538081822314511608705339632344245165979400589396567850955661672248195693982640843752328702754797619816279140619", "id": "MD_2477569314207001681355013"} |
PO_1000719277999942691312842 | 10007192779999426913128426398856605536672319615988708655221186151950769073012091470756743513022922260295586540021896616074644311873401827601223407818473356 | 2025-04-25T18:18:56 | DS_xnio123pebli_0 | 1 | VASP | PBE | -10.381062 | [
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0.00016798
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[
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[
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[
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[
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[
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[
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]
] | false | null | null | null | null | null | 0.013014 | 0.008123 | null | CO_1212982460869980271273883 | 1212982460869980271273883208664241488143288031874776944462647384042317128717725924241364778354398428701227300031522197264957186599184176641970768220918181 | 1815316078990602148654333553731979184106037038237933132455109809783070618652496801134723614073578421475571516090147331864237251409286265885597667122501580 | [
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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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[
... | [
true,
true,
true
] | Hg3Se3 | HgSe | AB | [
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] | [
0.5,
0.5
] | [
80,
80,
80,
34,
34,
34
] | 6 | 2 | 3 | [
1,
1,
1
] | [
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] | [
"alexandria_id:agm1000015806"
] | data/MD/7694/MD_3224813050537602976187694.json | null | null | null | {"input": {"ENAUG": 446.842, "ENMAX": 291.5175, "PREC": "high", "kpoints": [1, 1, 13]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3224813050537602976187694225319830946257973119447801320855343775563323236138706849976705887022790417041409583880532059777666353695360458561215430618118320", "id": "MD_3224813050537602976187694"} |
PO_1000742617602707130287644 | 10007426176027071302876445493636130511380914484084379862222668205993270748854685331198222869469660476218806021611383784456636114997956742741777521954927386 | 2025-04-25T18:27:05 | DS_xnio123pebli_0 | 1 | VASP | PBE | -67.765548 | [
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0.00145326
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[
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[
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[
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[
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0.00254975
],
[
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0.00111... | [
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[
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],
[
0.00408802,
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]
] | false | null | null | null | null | null | 0.007661 | 0.003985 | null | CO_1040749713048045407645269 | 10407497130480454076452697930445436045464885503649654739320051140024235018370923254247896400310630982479116033485284043496121721455529412919764795160567414 | 5705547730799036627702387056355720277866912685460224836190882087787733661912463933890272277935877645131623346130115439832296046013049781257335046203707251 | [
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[
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[
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] | [
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[
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[
... | [
true,
true,
true
] | Ho6P6 | HoP | AB | [
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] | [
0.5,
0.5
] | [
67,
67,
67,
67,
67,
67,
15,
15,
15,
15,
15,
15
] | 12 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/1499/MD_2630369652285576631661499.json | null | null | null | {"input": {"ENAUG": 342.924, "ENMAX": 337.5, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "263036965228557663166149962984170328784770178156424162570447542628144024566772846893474092434116135975583367450023637067938449048256520968226963986393716", "id": "MD_2630369652285576631661499"} |
PO_1000789806902633201254904 | 10007898069026332012549049242810146571630529250649643632892416265089230707191358104189360448267373887344426001409785941976053420512524473806954215869609404 | 2025-04-25T18:27:05 | DS_xnio123pebli_0 | 1 | VASP | PBE | -82.376336 | [
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[
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[
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[
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[
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[
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[
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],
[
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0.08665782
]
] | false | null | null | null | null | null | 0.017629 | 0.007873 | null | CO_1233567111231422036944254 | 12335671112314220369442549209754791753016934448332972384537743493050446755357382712861418648459523250535534012971683094613132303413950428118746610253364447 | 8520195529348223697442566927105742662210987043583652416244288895696715797447582539932662432729458356936140828192556499595879116235391578314568889196929355 | [
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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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[
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2.159318012243695
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[
... | [
true,
true,
true
] | Fe6P6 | FeP | AB | [
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0.5,
0.5
] | [
26,
26,
26,
26,
26,
26,
15,
15,
15,
15,
15,
15
] | 12 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000016786__trajectory_1__frame_30"
] | [
"alexandria_id:agm1000016786"
] | data/MD/8757/MD_1591641657823532779908757.json | null | null | null | {"input": {"ENAUG": 578.342, "ENMAX": 366.5475, "PREC": "high", "kpoints": [1, 1, 14]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "1591641657823532779908757445306530171106708077221102008834632537082821616113912314720267421060647027319331073628866721170112185913258804000425563473223948", "id": "MD_1591641657823532779908757"} |
PO_1000794568135581904553936 | 10007945681355819045539363558273501510010602591017775503433404236496816236123188913781463547049974830116868459384022967781610978873361155029810190666641962 | 2025-04-25T18:35:38 | DS_xnio123pebli_0 | 1 | VASP | PBE | -32.149664 | [
[
0.00051122,
-0.00138646,
-0.00086285
],
[
0.00130866,
-0.01203008,
-0.00469372
],
[
0.00694543,
0.00189934,
0.00886757
],
[
-0.01363018,
-0.00556978,
0.00113671
],
[
-0.01170976,
0.00452587,
-0.00367499
],
[
0.00533855,
0.0063... | [
[
-0.07408777,
0.01039241,
0.03454532
],
[
0.01039242,
-0.12936527,
0.01732229
],
[
0.03454532,
0.01732229,
-0.08277829
]
] | false | null | null | null | null | null | 0.014768 | 0.010758 | null | CO_7659408753755650422852952 | 765940875375565042285295290266100843461476191077169694838377796599505305752682117860158205726144448735897220062398687257444217032171707822322865690301646 | 8734657336649269606431041285388583301433084052687999273857073698016268533554259623078147811418809555499711997539207100590681565976515909587311454429613550 | [
[
17.38667512,
0,
0
],
[
-8.69333756,
15.05730235,
0
],
[
0,
0,
4.75293605
]
] | [
[
4.438944906997625,
4.859624176189747,
4.4663473619353
],
[
4.253738479350985,
10.198367045392766,
2.069447748149084
],
[
5.66726421300166,
5.916714107301251,
0.35826191805276847
],
[
3.000820679253926,
8.989507035244436,
1.9973470390926777
],
[
2... | [
true,
true,
true
] | B2Cl6 | BCl3 | A3B | [
"B",
"Cl"
] | [
0.25,
0.75
] | [
5,
5,
17,
17,
17,
17,
17,
17
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000007553__trajectory_0__frame_237"
] | [
"alexandria_id:agm1000007553"
] | data/MD/4157/MD_1193077748292592686324157.json | null | null | null | {"input": {"ENAUG": 535.514, "ENMAX": 398.2575, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "11930777482925926863241575900862584229676005193089832831622460233486689024057368120443434713745404482711044716534766915156733010584496870611017980954030960", "id": "MD_1193077748292592686324157"} |
PO_1000705983517714679198557 | 10007059835177146791985571055120717750246084213100590589840308083020896001168286171299738810579886715837558765919914794310425929370660252562248654764493983 | 2025-04-25T20:06:44 | DS_xnio123pebli_0 | 1 | VASP | PBE | -21.271933 | [
[
-0.01203981,
-0.00576433,
-0.00268231
],
[
-0.01203981,
-0.00576433,
0.00268231
],
[
0.01240598,
0.00688305,
-0.00094776
],
[
-0.00036617,
-0.00111873,
0.00564807
],
[
-0.00036617,
-0.00111873,
-0.00564807
],
[
0.01240598,
0.0... | [
[
-0.11054733,
-0.03117561,
0
],
[
-0.03117561,
-0.07081285,
0
],
[
0,
0,
0.0007314
]
] | false | null | null | null | null | null | 0.014219 | 0.011201 | null | CO_1130015761998341758418646 | 11300157619983417584186460337217243509276192143041180919048847271521748158038562027175693053801730050095945405968194390484078236923971139714120619923474441 | 13392669555786095668888195701444358394746311832791048740148791609473214746819724695259573534215288343735863949014216657620500985212327986967512201906601681 | [
[
16.80075427,
0,
0
],
[
-8.40037713,
14.54988,
0
],
[
0,
0,
8.61669901
]
] | [
[
4.2005869998874195,
7.274672136709199,
0.0317540868576718
],
[
4.2005869998874195,
7.274672136709199,
4.276595418142328
],
[
2.6353709371973193,
6.395240723811599,
-0.006607974136788799
],
[
5.764607604907717,
8.1549071394792,
4.232969674223629
],
[
... | [
true,
true,
true
] | Be2Cl4 | BeCl2 | A2B | [
"Be",
"Cl"
] | [
0.3333333333333333,
0.6666666666666666
] | [
4,
4,
17,
17,
17,
17
] | 6 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000007518__trajectory_0__frame_62"
] | [
"alexandria_id:agm1000007518"
] | data/MD/0536/MD_4376949931247517858900536.json | null | null | null | {"input": {"ENAUG": 531.926, "ENMAX": 385.9375, "PREC": "high", "kpoints": [1, 1, 4]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "4376949931247517858900536860753299601864113081647803220346014565313354884360920488612528316429245440754316539169826850577650880139560747768295267793962422", "id": "MD_4376949931247517858900536"} |
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