property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
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PO_1000031163786654251882390 | 1000031163786654251882390203062356445156183682339392843293149481470509019839300720896541368184452945481557272441408246106603180588904525727112756933717113 | 2025-04-25T20:51:42 | DS_xnio123pebli_0 | 1 | VASP | PBE | -137.607949 | [
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PO_1000029232312066469265184 | 10000292323120664692651846254886329486717788590402889203080153372519523223301668029564237741287300348973051058685171037689247044381123604897274524214971278 | 2025-04-25T20:51:44 | DS_xnio123pebli_0 | 1 | VASP | PBE | -44.33052 | [
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PO_1000066120429156606093874 | 10000661204291566060938749906655308707666650682997666618871141345865305250244796360294199495512111541114907372916224432878110197839102853610218727994362515 | 2025-04-25T20:51:44 | DS_xnio123pebli_0 | 1 | VASP | PBE | -109.36242 | [
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PO_1000069511091057197518495 | 10000695110910571975184954031853827700851015464937649138248325587562600244252867388880823412198676124451244888278492965138979831751046987671931348749339737 | 2025-04-25T20:57:20 | DS_xnio123pebli_0 | 1 | VASP | PBE | -109.149969 | [
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[
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] | false | null | null | null | null | null | 0.01771 | 0.006016 | null | CO_5559649034456352341750760 | 5559649034456352341750760426610222570541958780444729248805108193431507726127855159449680848790311054950490472521923686136229194336905959476568530348341561 | 10021981260674601757768293973169374669935961900900696728968873042893334133195218202444226168254137805755420517090083179051949622732755295186129448048196621 | [
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[
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true,
true
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25
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PO_1000047957148273352757855 | 10000479571482733527578550800902988154596829723479208964079599441971914710477017845213205604407679995154232625116451425688752275561915653212760776440956701 | 2025-04-25T21:50:19 | DS_xnio123pebli_0 | 1 | VASP | PBE | -56.063372 | [
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[
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[
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true
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52,
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52
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PO_1000076135716541839413912 | 10000761357165418394139128911014060945085556382968964469811332823890206132042783113842712276466632539460983617244424864342431782344045704333098016359609559 | 2025-04-25T21:54:47 | DS_xnio123pebli_0 | 1 | VASP | PBE | -27.529451 | [
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[
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0.0152027... | [
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] | false | null | null | null | null | null | 0.046095 | 0.03751 | null | CO_6136604499967086900170101 | 6136604499967086900170101335621578726041095055589053301750856790821796462604601247912757348243035267985569316882672560475949418281664523429386660749949394 | 10266762899048402527118225444845905256145425412698968636166611667151606374740818970706327879898932316303413044182184529697808250334894581567047020434913325 | [
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[
3... | [
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PO_1000093064965266696699274 | 10000930649652666966992744535369707624750383580849487788577806248835023699048830336444436104045733502933269196243284186658368790240370562382948063943276019 | 2025-04-25T21:54:48 | DS_xnio123pebli_0 | 1 | VASP | PBE | -56.445583 | [
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[
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true
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0.5
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8,
8,
8,
8,
8,
46,
46,
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46,
46,
46
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1,
1,
1
] | [
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PO_1000068802069082408299564 | 10000688020690824082995647469175481192898932597213112846813292445538766852174297408046974179576936726735921268180950777593601291504445145100160657620820477 | 2025-04-25T21:58:58 | DS_xnio123pebli_0 | 1 | VASP | PBE | -33.673116 | [
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0.6
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24,
24,
8,
8,
8
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PO_1000044357710541147767584 | 1000044357710541147767584312639513024050369530261380409224070807952679221410060477113785345256398005644153586206634030317646413614331290702079764180698106 | 2025-04-25T22:03:21 | DS_xnio123pebli_0 | 1 | VASP | PBE | -26.242856 | [
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[
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[
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] | false | null | null | null | null | null | 0.01007 | 0.009788 | null | CO_5385554636488640045247174 | 5385554636488640045247174424574742020328505968237996121805894717712139654924133994413987768782914823184699231858579596249269588852788182899754290317419942 | 1531536806161265233673339306338079265716777660763335609136644886716180374904716447457138482828375698590092848667913974995492415929116422104468619287666709 | [
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[
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true
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0.5
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16,
16,
16,
50,
50,
50
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] | [
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PO_1000099901671834629929517 | 10000999016718346299295175174452948710630605869269155707783321235173962211441050355825856279195748234047294624203191306633820498883269981567384951995022870 | 2025-04-25T22:12:52 | DS_xnio123pebli_0 | 1 | VASP | PBE | -7.66819 | [
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0
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[
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] | false | null | null | null | null | null | 0.040442 | 0.022399 | null | CO_6182094023325428598619466 | 6182094023325428598619466102768794261985171217829240442219092912128367453658986538234851814965583425227346090377209544213471363422838621090594311338918728 | 10003240918211961497179277779768191038172861812590979940653305565495409571520766189368354407056402905153541515394485119222477767937399843894264396691914607 | [
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48,
48,
34,
34
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PO_1000043794829181400800009 | 10000437948291814008000091010529755849933064315433054797033653282149545350136808015504210330199061733554199813904779695948597263258880111754182033340990753 | 2025-04-25T21:28:34 | DS_xnio123pebli_0 | 1 | VASP | PBE | -51.941313 | [
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[
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[
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] | false | null | null | null | null | null | 0.019914 | 0.016191 | null | CO_1202410719170098292683130 | 12024107191700982926831309710882515841994451580791317962338933311208074674342090507837773053260816365744945829762074281907730854699600604951094396200426707 | 10889853282181159663192701920882656473120023061012419729212659692610619399389401677317706929022465410588676397147320299304734673713793806878766993387437064 | [
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[
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9,
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9,
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57,
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] | data/MD/7145/MD_1085280347057696444307145.json | null | null | null | {"input": {"ENAUG": 613.614, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "10852803470576964443071451507577269091623752443104712904411914616675482102208806057033805292924630426782467274065065463544604330208641795575287410650133260", "id": "MD_1085280347057696444307145"} |
PO_1000025613665711119443589 | 10000256136657111194435899574651944632386542022845125651262298709532976267451415177243096314811101454916313206986726917701587509413407187156465233773613633 | 2025-04-25T21:33:04 | DS_xnio123pebli_0 | 1 | VASP | PBE | -50.085136 | [
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[
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[
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0
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[
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] | false | null | null | null | null | null | 0.051791 | 0.042139 | null | CO_1267461486967797492791364 | 12674614869677974927913646964780185515163877256979092119889973564122068687010785574149423066039920221470614419353057856166232051837682691290974325821947276 | 2399038244536592221952035355710111233147023336599348570950123748371115318454519173616363718649588332109582484330110999309042493899859590280381898204419178 | [
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[
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... | [
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true,
true
] | Bi6P6 | BiP | AB | [
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83,
83,
83,
83,
83,
83,
15,
15,
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15,
15,
15
] | 12 | 2 | 3 | [
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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_1000015206276819731599641 | 10000152062768197315996417507345643608318095946889875756270917759169824783796022717910135055180485250412231480765583723063284973058821862293879209561212973 | 2025-04-25T21:37:35 | DS_xnio123pebli_0 | 1 | VASP | PBE | -49.805237 | [
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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 | 0.073897 | 0.035792 | null | CO_1026542539703675796131407 | 1026542539703675796131407483442139868927377728876642509550390161150807355417158020647074281207989395850535252699136790108406246755686116623428218647057941 | 2986362551418597401999408820615826120545437641771251481978974241324631208522404555123779655351774834046644759454236512059250915393604624897912265321360796 | [
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[
4.... | [
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true,
true
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0.4,
0.6
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77,
77,
77,
77,
34,
34,
34,
34,
34,
34
] | 10 | 2 | 3 | [
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1,
1
] | [
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] | [
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PO_1000061968285018379613992 | 10000619682850183796139929753813503899653843205410777338716600737921245166654953974909624246141454932415576560496790667928973827096698713509920622621967233 | 2025-04-25T21:37:34 | DS_xnio123pebli_0 | 1 | VASP | PBE | -21.084422 | [
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[
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[
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[
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] | false | null | null | null | null | null | 0.007408 | 0.003518 | null | CO_1223902352747791263047525 | 12239023527477912630475250539324925191056280369321082458376067102893922577654518903609803224519918167653472377348507381255804999251508857594352731073848946 | 7519361817897343520504526682850523311240959810040116084448810048546375325689784584839488682543376507038162932946596251245095574997487839630935460366952466 | [
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[
6.43033783059571,
9.133368189175119,
2.5425598080598255
],
[
... | [
true,
true,
true
] | Cu3Te3 | CuTe | AB | [
"Cu",
"Te"
] | [
0.5,
0.5
] | [
29,
29,
29,
52,
52,
52
] | 6 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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PO_1000010129752851769551297 | 10000101297528517695512971301434598303651920405169597490285227726318907586863583997924341598846607660289122482688880093430169706591353992224614063715910327 | 2025-04-25T22:21:23 | DS_xnio123pebli_0 | 1 | VASP | PBE | -3.852809 | [
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0
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[
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0
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0
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[
0,
0,
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] | false | null | null | null | null | null | 0.113217 | 0.113217 | null | CO_8117212616890634143657766 | 8117212616890634143657766876350472500677887161880471928914563285690170241872302784044070912275039170347932944386411066354326573034272526915286618430661727 | 1011561594256132714052113023636120394151757243941198113094825473823114646109873280704557936059685502521153602941344355802446899631219603770543248576976592 | [
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1.51409835
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[
3.59549539641623,
8.35139555557195,
1.51409835
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] | [
true,
true,
true
] | MgTe | MgTe | AB | [
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0.5,
0.5
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12,
52
] | 2 | 2 | 3 | [
1,
1,
1
] | [
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PO_1000091971393763157553911 | 10000919713937631575539119948632937938515063193753692088657867230183963912897541394636266803006389270958756202721880018478515996880648005229460075929620590 | 2025-04-25T22:25:52 | DS_xnio123pebli_0 | 1 | VASP | PBE | -18.704814 | [
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[
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] | false | null | null | null | null | null | 0.011541 | 0.005686 | null | CO_4218628912007753718578870 | 4218628912007753718578870276416965287754342669521069893806524709230911339714319610128703545233404115579772129880371303136945209864079932241340968346544814 | 5862929426823685790544175320711255001017674650766845873226728960801245771592686035658144491598723064468998654284227586750066314304131839159465850688860731 | [
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] | [
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[
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2.060922252221404
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[
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true,
true,
true
] | As2Sn3 | As2Sn3 | A3B2 | [
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] | [
0.4,
0.6
] | [
33,
33,
50,
50,
50
] | 5 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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PO_1000081108210107809919214 | 1000081108210107809919214720170013351181123500222123810867453838897713402701998803508574954167627119126132295859965202425936485006469236852344558604471766 | 2025-04-25T19:00:42 | DS_xnio123pebli_0 | 1 | VASP | PBE | -113.392094 | [
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[
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[
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[
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] | false | null | null | null | null | null | 0.044323 | 0.018712 | null | CO_4023515891908525833679141 | 4023515891908525833679141171645173181968694444302065846126283422504099017889255797557871174142144139794899703587686262280141344374038561026254858261679061 | 9364514177110068732007687272171683632237976017726840487135505605952112228244399019276555802052876517286179616570181733016351124859190014346196569529866867 | [
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... | [
true,
true,
true
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0.6666666666666666,
0.3333333333333333
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7,
7,
7,
7,
7,
7,
7,
7,
74,
74,
74,
74
] | 12 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/7765/MD_1088296298161711784227765.json | null | null | null | {"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 13]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "10882962981617117842277658690895328701841748736938972165442840215028487728452190058019368212440541676868990862784634108306539803060368516317152908490126810", "id": "MD_1088296298161711784227765"} |
PO_1000025849178779213189363 | 10000258491787792131893635456284223227811662605534759345326279296433242877294315325857693716057901675225242254589740124436572149595938484750388095864366693 | 2025-04-25T19:00:42 | DS_xnio123pebli_0 | 1 | VASP | PBE | -17.910811 | [
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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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[
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0,
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] | false | null | null | null | null | null | 0.003003 | 0.001523 | null | CO_7055902935437448030726543 | 7055902935437448030726543511450584103988759864579543288692841807471807220848938209186160752331933760868947812438468620588377128222842002346626776805773713 | 5874703734558096148580510268350118680133455337225904828489325451200273327859839062417780753352467043422686809476248279748439327410545254803274897782242814 | [
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[
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[
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2.686371
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] | [
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[
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[
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] | [
true,
true,
true
] | N2Sb2 | NSb | AB | [
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0.5,
0.5
] | [
7,
7,
51,
51
] | 4 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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PO_1000076526650349269641073 | 10000765266503492696410736761760322915921776592970165168422174342002398070731591058895893588511190198088189659614021160524544976798598294090084015496122201 | 2025-04-25T19:25:34 | DS_xnio123pebli_0 | 1 | VASP | PBE | -44.02153 | [
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[
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[
0.00156333,
0.00039... | [
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[
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[
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0.0203312
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] | false | null | null | null | null | null | 0.008152 | 0.003522 | null | CO_5860139339833682689957479 | 5860139339833682689957479906359157951707493734781036642179190647115989544240262006617604527845144759288988247994856676501591056103675310749344079383461115 | 3977543727701324765748437793133683731168863067714370349057930766484568394620854194499408072257572138950373303766286364934431626190744166481672459055205756 | [
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[
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[
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] | [
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[
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[
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12.842171713063717,
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... | [
true,
true,
true
] | Pb6Se6 | PbSe | AB | [
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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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] | [
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] | 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_1000009363589377746067813 | 10000093635893777460678138072017973860980070351193118581017518859189242304804032987013256454541447263796885241938807114405729764789554845153598629740705380 | 2025-04-25T19:33:59 | DS_xnio123pebli_0 | 1 | VASP | PBE | -33.99855 | [
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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 | 0.031901 | 0.019817 | null | CO_7534827583414162917234565 | 7534827583414162917234565122551716914991157195865361655905440907214835200352921957378179518469688489347317196808007989992110398042465181999031798620470139 | 11697284526731254609584349714814114892913207704684556394687359993656655954499267860916415856128853460158857967173542412389861308108836380308515308647580526 | [
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[
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] | [
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[
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[
... | [
true,
true,
true
] | Cd7S7 | CdS | AB | [
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0.5,
0.5
] | [
48,
48,
48,
48,
48,
48,
48,
16,
16,
16,
16,
16,
16,
16
] | 14 | 2 | 3 | [
1,
1,
1
] | [
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] | [
"alexandria_id:agm1000016370"
] | data/MD/1880/MD_1255450118287186489921880.json | null | null | null | {"input": {"ENAUG": 456.106, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "12554501182871864899218802254844633614275824322685519122622116585791698237230792843536581757065914754487512107993905974179306158814162444288593346027357164", "id": "MD_1255450118287186489921880"} |
PO_1000020957098132223839856 | 1000020957098132223839856279392131550296118288357458878540524645765447897440810939800225849591588612234885322442052929618049561046808058832572889724200878 | 2025-04-25T19:33:59 | DS_xnio123pebli_0 | 1 | VASP | PBE | -78.726333 | [
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[
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[
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0.00690... | [
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[
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[
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0.10669857
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] | false | null | null | null | null | null | 0.016164 | 0.010364 | null | CO_5877515796239839713542615 | 5877515796239839713542615768246777544989458460574128062949306748868194827007067909438894133432455292911467116883517641970092693039384856439955692862042643 | 3905992973943937640854451519585289204763190503815508834299467845430058461679946851477091974275378303518922503614747852894063841307882559562891765617957925 | [
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[
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] | [
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[
... | [
true,
true,
true
] | O7Sn7 | OSn | AB | [
"O",
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0.5,
0.5
] | [
8,
8,
8,
8,
8,
8,
8,
50,
50,
50,
50,
50,
50,
50
] | 14 | 2 | 3 | [
1,
1,
1
] | [
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PO_1000056937445644733979267 | 1000056937445644733979267771281327677001307902704193478271781341536098850112041380876808043241898947603166204111510519185289515140712387114444115945714948 | 2025-04-25T19:50:43 | DS_xnio123pebli_0 | 1 | VASP | PBE | -96.001881 | [
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true
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15,
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69
] | 18 | 2 | 3 | [
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1
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PO_1000021348902521535375586 | 10000213489025215353755860751968883379871447625855948574152481199567017868508279452372103061218030015003560743786261864994203496559204597332866549082804301 | 2025-04-25T16:32:19 | DS_xnio123pebli_0 | 1 | VASP | PBE | -13.833366 | [
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[
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true
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0.6666666666666666,
0.3333333333333333
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55,
55,
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52,
52
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1
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] | [
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] | data/MD/1346/MD_4751989857804627534691346.json | null | null | null | {"input": {"ENAUG": 407.933, "ENMAX": 275.3975, "PREC": "high", "kpoints": [1, 1, 4]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "4751989857804627534691346145748111742478796988007631891759112350587270572040604753846408570121617268361555667447409436337911350219198324845531496277911305", "id": "MD_4751989857804627534691346"} |
PO_1000000322046196505041733 | 10000003220461965050417331381925132752416059156774417724968750170579859960740255709522901425650549833633081115080613388029598490619125701032092163525492472 | 2025-04-25T16:40:21 | DS_xnio123pebli_0 | 1 | VASP | PBE | -13.785125 | [
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0
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0
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[
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[
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[
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] | false | null | null | null | null | null | 0.008627 | 0.006241 | null | CO_1242956005647220448114299 | 12429560056472204481142994015647571821527181104176958706684527874846642022210064472759681784768776078156451208318575298089113745413184702895614333096865208 | 2844998798301996582675674016217296912049951138096221845766673407399193665678013812918765547397279500292754291496016755768908593329611764794591375069372059 | [
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[
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] | [
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true,
true
] | CeTe2 | CeTe2 | A2B | [
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0.3333333333333333,
0.6666666666666666
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58,
52,
52
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] | data/MD/8015/MD_8241394555785959136888015.json | null | null | null | {"input": {"ENAUG": 659.424, "ENMAX": 374.875, "PREC": "high", "kpoints": [1, 1, 9]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8241394555785959136888015012927668813842587648703593893020861151202831248825424184779338634735104932110663730944735459748415536272139930329448685745231769", "id": "MD_8241394555785959136888015"} |
PO_1000062816286622979595677 | 10000628162866229795956779345208192712678814127217373411840742954942291964346184187225094243348939727653232789382656988359385373296104875724930532246052098 | 2025-04-25T17:04:24 | DS_xnio123pebli_0 | 1 | VASP | PBE | -68.519872 | [
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[
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[
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0.16604456... | [
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[
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[
0,
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] | false | null | null | null | null | null | 0.673594 | 0.449163 | null | CO_9009619996553458406419647 | 9009619996553458406419647135387539456135495608124038823658927134874298896678232035597777591249852079194965475641450833249705470215405760877220291188345233 | 3562714938215598387679669682952171118896600979838621363569155011436776705892152944809241556316160169331437012132310137501344627244083672673877763168250400 | [
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[
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true,
true
] | Fe6O6 | FeO | AB | [
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0.5,
0.5
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26,
26,
26,
26,
26,
26,
8,
8,
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8,
8,
8
] | 12 | 2 | 3 | [
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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_1000082831996053532835492 | 10000828319960535328354926665129686472732728893518340428906799641085832258501932424307540958301258600256440717867679538432676100415884625554411382288056564 | 2025-04-25T17:04:24 | DS_xnio123pebli_0 | 1 | VASP | PBE | -51.301397 | [
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[
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[
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0.02408... | [
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[
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[
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] | false | null | null | null | null | null | 0.105133 | 0.072863 | null | CO_1012068161185189618895839 | 10120681611851896188958397196218267449057567440871710898664629342454198406060196558887721883795681534400968158554189929987290009829147656506478086273989616 | 3807619804019079798953879568030009338229407242804058138527556580831272992916794749158982734392546830451706546952890148097103782144364877545453843206473675 | [
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[
... | [
true,
true,
true
] | Mn4P4 | MnP | AB | [
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] | [
0.5,
0.5
] | [
25,
25,
25,
25,
15,
15,
15,
15
] | 8 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/0512/MD_1158993547485452292980512.json | null | null | null | {"input": {"ENAUG": 569.085, "ENMAX": 337.5, "PREC": "high", "kpoints": [1, 1, 16]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "11589935474854522929805129488947708396666771855067779082818572390450599500122090628154995468173768687718458055954792349914660797965566187927211086726569154", "id": "MD_1158993547485452292980512"} |
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[
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[
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[
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0
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[
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0,
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[
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0
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[
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2.70703675
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] | [
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] | [
true,
true,
true
] | O2Pd2 | OPd | AB | [
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0.5,
0.5
] | [
8,
8,
46,
46
] | 4 | 2 | 3 | [
1,
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1
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PO_1000090715191786990903645 | 10000907151917869909036452351940498799894155566966271190787946856464065126797435930273039103915960978296007438350832435200356014146742297938705227149768826 | 2025-04-25T19:58:44 | DS_xnio123pebli_0 | 1 | VASP | PBE | -39.211605 | [
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PO_1000074858004601675101101 | 10000748580046016751011019351565327455857258757810222234936887676685252159545272687488232863734705437074358424593926737452742277824153663632486962874986246 | 2025-04-25T20:06:44 | DS_xnio123pebli_0 | 1 | VASP | PBE | -55.521961 | [
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PO_1000050248943270004051435 | 10000502489432700040514354272871434158107627984297302942652334304659892957709966993704047705512990524423654673195993428387166380678001261757101267282480195 | 2025-04-25T20:35:27 | DS_xnio123pebli_0 | 1 | VASP | PBE | -32.685567 | [
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],
[
... | [
true,
true,
true
] | Ag6Cl6 | AgCl | AB | [
"Ag",
"Cl"
] | [
0.5,
0.5
] | [
47,
47,
47,
47,
47,
47,
17,
17,
17,
17,
17,
17
] | 12 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000018595__trajectory_0__frame_223"
] | [
"alexandria_id:agm1000018595"
] | data/MD/1652/MD_8790480957135511808061652.json | null | null | null | {"input": {"ENAUG": 412.496, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8790480957135511808061652897476150851481604757629129540156757530984276545597968019423332111299441044316605441889725915052592585526316804536549352728086853", "id": "MD_8790480957135511808061652"} |
PO_1000078301282626643246902 | 1000078301282626643246902017687725515458923305000382416163831833396477805031494308227906710499210736208944198210987189504786736218259513242540088802274876 | 2025-04-25T20:45:06 | DS_xnio123pebli_0 | 1 | VASP | PBE | -41.262251 | [
[
-0.00262032,
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-0.00931293
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[
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[
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0.00672599,
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[
0.00423387,
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[
0.00408835,
0.00129142,
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[
0.00615312,
-0.... | [
[
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[
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[
-0.0270284,
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-0.0474255
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] | false | null | null | null | null | null | 0.014251 | 0.008916 | null | CO_5889786235033897839539626 | 588978623503389783953962608105464443388615838766711296148869454442877152028550321164373395889378865672792946823163711315154303360358773205859479355410010 | 2755693897311293395337446915721347139724363960265908183726127623520015221375179378222680758265396588504376507641217097298130045508811135294039827164302059 | [
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[
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16.45541692,
0
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[
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4.05594904
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] | [
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1.40546441937902
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[
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5.985620715407761,
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[
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2.734959818132599
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[
5.388162416149498,
4.921468814245834,
1.4086927925768982
],
[
7.... | [
true,
true,
true
] | Mg6Se6 | MgSe | AB | [
"Mg",
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] | [
0.5,
0.5
] | [
12,
12,
12,
12,
12,
12,
34,
34,
34,
34,
34,
34
] | 12 | 2 | 3 | [
1,
1,
1
] | [
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] | [
"alexandria_id:agm1000018663"
] | data/MD/6375/MD_8142673200943531346306375.json | null | null | null | {"input": {"ENAUG": 458.128, "ENMAX": 331.9675, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8142673200943531346306375661425745562310663582845959278432287484491728552623649728457740202222807007186808731354320815882632676806013972046780204429740139", "id": "MD_8142673200943531346306375"} |
PO_1000058405639061474273228 | 10000584056390614742732280201013171374035665324722060201543772171516607355901365794896908264242218456097814599661365882707228366518973529385436548737197929 | 2025-04-25T14:40:21 | DS_xnio123pebli_0 | 1 | VASP | PBE | -42.350809 | [
[
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0.02268982,
0.00286554
],
[
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0.00135238,
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[
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[
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[
0.02943329,
0.03591642,
0.00139955
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[
0.02829679,
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[
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0.00167213
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[
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0.00213813
],
[
0.00167214,
0.00213815,
-0.15958962
]
] | false | null | null | null | null | null | 0.048769 | 0.035906 | null | CO_1335946096239125197626021 | 13359460962391251976260214739854880289211817258607910919253736565978854785396956525297800040556136697624942671888709326182465079418947874720508574574686442 | 11294701294259987439506134935782914258851187961802745975571384546789500055500689656270816704127328681025445293970093704982811860304399734016595901152234016 | [
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0
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[
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14.92811594,
0
],
[
0,
0,
3.87213781
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] | [
[
4.553620439363687,
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0.23584657045692217
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[
2.971109625533984,
5.666754460267473,
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[
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2.171877451063628
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[
5.4188353812709265,
9.385674917379399,
2.172177541743903
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[
... | [
true,
true,
true
] | Er3N3 | ErN | AB | [
"Er",
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] | [
0.5,
0.5
] | [
68,
68,
68,
7,
7,
7
] | 6 | 2 | 3 | [
1,
1,
1
] | [
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"alexandria_1d__file_alex_go_aaa_000__id_agm1000013584__trajectory_... | [
"alexandria_id:agm1000013584"
] | 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_1000090906413287617364590 | 10000909064132876173645902532966944199732869698165879604590635762890289837359386486091407975116599117789857661788317956303996931184999340153863912673315407 | 2025-04-25T14:40:21 | DS_xnio123pebli_0 | 1 | VASP | PBE | -38.288076 | [
[
-0.00058652,
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0.00307629
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[
0.00588375,
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0.00105683
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[
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[
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0.00045185
],
[
0.00214905,
0.0007025,
0.00564035
],
[
0.00472386,
0.0018771... | [
[
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[
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],
[
0.02402363,
-0.04207953,
-0.03501405
]
] | false | null | null | null | null | null | 0.008927 | 0.006146 | null | CO_6326898632063473619817576 | 6326898632063473619817576402962566415223216510459273787091675503118573027942711002580837481181078457541959131164849936197129095340909372642216758227777884 | 12523037645523636628787374154318462455694488302596836133864464154051883034828934489132653857927108276549989838789248644573719537098612670808706733593661071 | [
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[
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16.85482538,
0
],
[
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7.46804105
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] | [
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6.942732446284641,
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[
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[
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[
1.9686952345906548,
7.6749721592628735,
1.1080171943002424
],
[
... | [
true,
true,
true
] | Ag8I8 | AgI | AB | [
"Ag",
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] | [
0.5,
0.5
] | [
47,
47,
47,
47,
47,
47,
47,
47,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000019524__trajectory_0__frame_49"
] | [
"alexandria_id:agm1000019524"
] | data/MD/0079/MD_2403143294243861658490079.json | null | null | null | {"input": {"ENAUG": 412.496, "ENMAX": 312.3075, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2403143294243861658490079042709584575174456646670687122930970472437953701638098914745319726896311856924621970977681536228857174371416852789670430360944260", "id": "MD_2403143294243861658490079"} |
PO_1000000028252990996192398 | 10000000282529909961923985991774083945351513173493662066072755124059836394000952401014547971268226717755751347712544335940927822411772686058347814603239697 | 2025-04-25T15:04:49 | DS_xnio123pebli_0 | 1 | VASP | PBE | -31.256878 | [
[
0.00502424,
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0.00175893
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[
-0.00524534,
0.00047623,
0.00181429
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[
0.00499696,
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0.00038213
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[
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0.00045012
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[
0.00017362,
0.00177337,
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[
0.00005495,
-0.002721... | [
[
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[
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0.00000476
],
[
0.00031518,
0.00000479,
-0.00556349
]
] | false | null | null | null | null | null | 0.005571 | 0.003836 | null | CO_1053015193429200037714438 | 10530151934292000377144384868698420112144133255789780004756757417417578453855434341804634583325475219371672042545032005864250983502137563297998806705927240 | 10704949075225152478639608626946802529075170000341846846486154663796713714713944718464610832712697445343122410123912230503207813876706916968918199453433533 | [
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0
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[
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14.6701112,
0
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[
0,
0,
5.27892808
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] | [
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[
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[
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[
2.9056437632898664,
7.334755302823735,
3.1836900626366433
],
[
... | [
true,
true,
true
] | Cu4F4 | CuF | AB | [
"Cu",
"F"
] | [
0.5,
0.5
] | [
29,
29,
29,
29,
9,
9,
9,
9
] | 8 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000009774__trajectory_0__frame_24"
] | [
"alexandria_id:agm1000009774"
] | data/MD/0555/MD_2096019151860071794820555.json | null | null | null | {"input": {"ENAUG": 758.233, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 7]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2096019151860071794820555501673388317168452278850514742363734973248851603936467325519771061958055944354611994316486268060315778935118146565744870910683248", "id": "MD_2096019151860071794820555"} |
PO_1000048668892106939790703 | 10000486688921069397907039913709570537968747056686560267404691292914438350577121127996714281787830999741580104511749407883211924316329334252771168021252756 | 2025-04-25T15:12:58 | DS_xnio123pebli_0 | 1 | VASP | PBE | -52.646548 | [
[
-0.00616434,
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-0.01890981
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[
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0.01890981
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[
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0
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[
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[
-0.00403702,
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[
0.00031763,
0.00068505,
... | [
[
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0
],
[
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0
],
[
0,
0,
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]
] | false | null | null | null | null | null | 0.028457 | 0.015039 | null | CO_1112099571026970754174945 | 11120995710269707541749450111845096783921236644820937494473825008010519011212631160449170790448905322912297846927961196321466459025484675088878704987174128 | 7861656005140502907657733135314197077005470221874681842491746465181499916521698847898595243183355251779233254604267419156180134435016115224499060713386461 | [
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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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[
5.609762854303227,
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3.9676829169316177
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[
5.6097628... | [
true,
true,
true
] | Eu3N3 | EuN | AB | [
"Eu",
"N"
] | [
0.5,
0.5
] | [
63,
63,
63,
7,
7,
7
] | 6 | 2 | 3 | [
1,
1,
1
] | [
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] | [
"alexandria_id:agm1000005893"
] | 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_1000044507791167603037610 | 10000445077911676030376106102336782561538061975803429862331814715465844218501977066613902976661966062517954255249959340956322958388196320783112494018591338 | 2025-04-25T15:29:01 | DS_xnio123pebli_0 | 1 | VASP | PBE | -43.409192 | [
[
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0
],
[
0.00182416,
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0
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[
0.00190921,
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[
0.00190921,
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]
] | [
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0
],
[
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0
],
[
0,
0,
-0.03754579
]
] | false | null | null | null | null | null | 0.008445 | 0.005938 | null | CO_4287505959638994381354108 | 4287505959638994381354108692063670535920584346166534583318389327315419939723934233220527604550512463688100145059647526842471783432162108977656228424833278 | 10526561942412569930614648132895363979920046252531850857418200601549868806624796162082740605547853326973470178566053750328095944317923398789537877470132798 | [
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[
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14.36092771,
0
],
[
0,
0,
5.65210135
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] | [
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4.454641952704367,
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[
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0
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[
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],
[
4.488699319854868,
7.587934211816794,
0.6655298470712849
]
] | [
true,
true,
true
] | Gd2N2 | GdN | AB | [
"Gd",
"N"
] | [
0.5,
0.5
] | [
64,
64,
7,
7
] | 4 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000002472__trajectory_0__frame_78"
] | [
"alexandria_id:agm1000002472"
] | 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_1000016436187536910556238 | 10000164361875369105562382829221437053065896224713689783250856268441412685762444854494528262406047477438777001698382327176678303775398609195201462422366822 | 2025-04-25T15:37:10 | DS_xnio123pebli_0 | 1 | VASP | PBE | -7.755816 | [
[
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0
],
[
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[
-0.00449815,
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] | [
[
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0
],
[
-0.00006286,
-0.03805193,
0
],
[
0,
0,
-0.10556358
]
] | false | null | null | null | null | null | 0.035238 | 0.026609 | null | CO_1153009175149689324840024 | 11530091751496893248400243416408927335792598046168029926028850079772957989942435826563267280611728063248906123038146331582324107075958957396769987143585191 | 1505276701173364013087593010338492065740044291308265751025670313043292177696783118117302669908914488529668073724191456383218691414857083052901152651730049 | [
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[
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0
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[
0,
0,
9.23533919
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] | [
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[
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],
[
3.770140607824363,
6.503331006644976,
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] | [
true,
true,
true
] | ORb2 | ORb2 | A2B | [
"O",
"Rb"
] | [
0.3333333333333333,
0.6666666666666666
] | [
8,
37,
37
] | 3 | 2 | 3 | [
1,
1,
1
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[
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[
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57,
57,
57,
57,
15,
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15
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PO_1000050145077551031233651 | 10000501450775510312336518706189537844173895299949413811201964806024137542242822412912587857306933582882648448807495965210112157844596774867164373345464533 | 2025-04-25T17:37:22 | DS_xnio123pebli_0 | 1 | VASP | PBE | -17.262848 | [
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8,
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PO_1000093058752966652987009 | 1000093058752966652987009949343609284691228243010122249785749759294801108697211406651991188832197484669287736306639356761590469657973833968375755685524063 | 2025-04-25T17:37:22 | DS_xnio123pebli_0 | 1 | VASP | PBE | -39.603786 | [
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true
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PO_1000016133615795033758711 | 10000161336157950337587114058594429532515711921014154520048539765575364755134231897351646920287224210830057467292390046162866543724798966063776359117900893 | 2025-04-25T17:45:36 | DS_xnio123pebli_0 | 1 | VASP | PBE | -29.480647 | [
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[
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true
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23
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PO_1000002974422430869999110 | 1000002974422430869999110486319641998871361740802281406555113714180449173760815771055948221757079772418842531416481646376328594182817067602083560400649089 | 2025-04-25T17:54:06 | DS_xnio123pebli_0 | 1 | VASP | PBE | -26.052225 | [
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[
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[
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[
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true,
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true
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0.2,
0.8
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58,
58,
81,
81,
81,
81,
81,
81,
81,
81
] | 10 | 2 | 3 | [
1,
1,
1
] | [
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PO_1000062089970448287542544 | 1000062089970448287542544792229371335083821683324010085749780322818002792573579467337384380676062906261999117051920502761861745880439810160255399691833249 | 2025-04-25T17:54:06 | DS_xnio123pebli_0 | 1 | VASP | PBE | -100.813649 | [
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[
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[
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[
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] | false | null | null | null | null | null | 0.087966 | 0.035149 | null | CO_6386420415467927651988828 | 6386420415467927651988828332072236602956833546053877157658942045651510175813558479499388135309532597956832986770063940857465372701974663861846723504117158 | 10696295721262559429410933859400620055127018051803074487184877050639146852168744383872484695593930272876386946311647014320478474357803873165399466208125302 | [
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[
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[
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true,
true,
true
] | N8Pd10 | N4Pd5 | A5B4 | [
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0.4444444444444444,
0.5555555555555556
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46,
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46
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PO_1000206019388123778391309 | 10002060193881237783913095003872911436539444850413783461294100316322520068803491827479636569816221134825474188853185538952747318504762616693836450040971561 | 2025-04-25T21:19:33 | DS_xnio123pebli_0 | 1 | VASP | PBE | -60.529645 | [
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[
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[
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[
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] | false | null | null | null | null | null | 0.012764 | 0.004673 | null | CO_7922758083919638674393040 | 792275808391963867439304003666460257921953396141777784981272405711489427062100547059233414564319466761116251653547474318842622179907587228355536412961865 | 10868234540917756401724802332385301038168685612791055789458857214876559229255121415212353986765083478208632963654064509903643904740842166966543159949313500 | [
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[
... | [
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true,
true
] | Cl9Cu9 | ClCu | AB | [
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0.5,
0.5
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17,
17,
17,
17,
17,
17,
17,
17,
17,
29,
29,
29,
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29,
29,
29,
29,
29
] | 18 | 2 | 3 | [
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1,
1
] | [
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PO_1000296558721225432790588 | 1000296558721225432790588592126666431804935440966604070488452107484737617460625070100232786069576875045899836923399087455136374824717781147981477253837045 | 2025-04-25T21:19:37 | DS_xnio123pebli_0 | 1 | VASP | PBE | -5.802067 | [
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[
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[
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] | false | null | null | null | null | null | 0.021334 | 0.018626 | null | CO_2307001123090850653381290 | 2307001123090850653381290937166896521068924111052692064218621387511495202601415043597417084385918563114963784236512489023543709611256095487447581694177199 | 4567761119461229794787437290032169517069688386739084119926522313272360557740819817151265440211096821242195517637644206703210146280926731248391586765998688 | [
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[
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[
5.5767340226169,
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] | [
true,
true,
true
] | Hg2Te2 | HgTe | AB | [
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0.5,
0.5
] | [
80,
80,
52,
52
] | 4 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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PO_1000205549428504098074142 | 10002055494285040980741421734153745253944289865955394781647896636357740710641785072200228755345343298467235566197688052370577350268955531197571705288334940 | 2025-04-25T21:28:31 | DS_xnio123pebli_0 | 1 | VASP | PBE | -15.650346 | [
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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 | 0.025571 | 0.016168 | null | CO_1772571733884169280172510 | 177257173388416928017251063768577156886896278655504023966030757723279021144402265485567405384470932323107615251373994649790520709460418615012572889315530 | 12052423180319683012544594344197267258170261621581104261462536999656389834642167376413936670632136985093504952490482106185462502114399348577099398929830513 | [
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[
3.2... | [
true,
true,
true
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0.5
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45
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73
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53,
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53
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81
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53,
53,
23
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[
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81
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81
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[
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[
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[
... | [
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true
] | Gd6P6 | GdP | AB | [
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64,
64,
64,
64,
64,
15,
15,
15,
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15,
15
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PO_1000222582266399409641438 | 10002225822663994096414380861253130676966532620477990175398891983673122938605299841396253282558625302768030430204789518802012590673691722394916687854386948 | 2025-04-25T19:16:59 | DS_xnio123pebli_0 | 1 | VASP | PBE | -37.802336 | [
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[
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1,
1,
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_1000253203810562552465143 | 10002532038105625524651431378871821379721980399597461709677249503478533923651280290775947642594162697245650007738128244408300188886602318546779488880024143 | 2025-04-25T18:02:23 | DS_xnio123pebli_0 | 1 | VASP | PBE | -39.86132 | [
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[
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[
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[
0.00377041,
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[
0.00242752,
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] | false | null | null | null | null | null | 0.004919 | 0.003721 | null | CO_1267375804686502246732525 | 12673758046865022467325250812147887158564017221498195329281309542973076846158005860227967538054269241924032466889789725423344011427759130883749476727031520 | 4403747764456463988523742686664453436701055968600933239558538080426790728068453934055720127867105775452637464786636852054012220411142597996477213284331516 | [
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] | [
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[
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true,
true,
true
] | As4Tb4 | AsTb | AB | [
"As",
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] | [
0.5,
0.5
] | [
33,
33,
33,
33,
65,
65,
65,
65
] | 8 | 2 | 3 | [
1,
1,
1
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] | [
"alexandria_id:agm1000015364"
] | data/MD/3240/MD_1288562502520882854873240.json | null | null | null | {"input": {"ENAUG": 462.758, "ENMAX": 260.85, "PREC": "high", "kpoints": [1, 1, 5]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "12885625025208828548732407812722294732607973053726281117387365421538574620504631437913032951477429206051858661324789407697975200587518016326708667145944788", "id": "MD_1288562502520882854873240"} |
PO_1000215937123254796642400 | 10002159371232547966424005819755290029599086318413922615022495306104273271757256319940048502317485354138477845780062261095565901635057400084001203067923654 | 2025-04-25T18:27:05 | DS_xnio123pebli_0 | 1 | VASP | PBE | -40.763763 | [
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[
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[
0.00476529,
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[
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],
[
-0.06122015,
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0.01501472
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] | false | null | null | null | null | null | 0.011979 | 0.005902 | null | CO_3479633394759317977447938 | 347963339475931797744793837773929575812479116668402592219098614846102649113583379612416547344193595092213688703691026425093161648205220417530884491938162 | 9528775634741892880910929751333736493422194725762205703950577147954316804183561794100493311091305889781442688351067821510273314277590146462087787798421690 | [
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0
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[
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3.76716367
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[
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6.732487187042511,
2.00366417017474
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[
8... | [
true,
true,
true
] | Mg6Se6 | MgSe | AB | [
"Mg",
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0.5,
0.5
] | [
12,
12,
12,
12,
12,
12,
34,
34,
34,
34,
34,
34
] | 12 | 2 | 3 | [
1,
1,
1
] | [
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] | [
"alexandria_id:agm1000016716"
] | data/MD/6375/MD_8142673200943531346306375.json | null | null | null | {"input": {"ENAUG": 458.128, "ENMAX": 331.9675, "PREC": "high", "kpoints": [1, 1, 10]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8142673200943531346306375661425745562310663582845959278432287484491728552623649728457740202222807007186808731354320815882632676806013972046780204429740139", "id": "MD_8142673200943531346306375"} |
PO_1000285021098130606969636 | 10002850210981306069696363771719087424514204282286788646998201963308576394531174996735419349052535619043608100106078797124475573864079283855082402023462305 | 2025-04-25T18:27:05 | DS_xnio123pebli_0 | 1 | VASP | PBE | -55.015459 | [
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[
0.06429908,
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[
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[
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[
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[
-2.05160225,
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1.66918314
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] | false | null | null | null | null | null | 0.279516 | 0.17222 | null | CO_9474871313797061750030098 | 9474871313797061750030098331291707848119345403392149790506366534890358648490985133989850726459933519994880189561970928728746665308164674345022299202291590 | 8351563855889733180078010820743073485763905858318439121349311817115559169166295321369991188184696751858850218165299306429670349245801922259114897722031935 | [
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[
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[
... | [
true,
true,
true
] | Ca6S6 | CaS | AB | [
"Ca",
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] | [
0.5,
0.5
] | [
20,
20,
20,
20,
20,
20,
16,
16,
16,
16,
16,
16
] | 12 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/5313/MD_3658046316855646882515313.json | null | null | null | {"input": {"ENAUG": 420.852, "ENMAX": 350.0, "PREC": "high", "kpoints": [1, 1, 3]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3658046316855646882515313876164065510317982261171082935447673840904176245656691268860204522841457022564249274005001561439608914666549269927508621224177392", "id": "MD_3658046316855646882515313"} |
PO_1000265284880226451005875 | 10002652848802264510058756116829638721330727853627130618188349852845971013759357269667181325812176604846617668012599610574074361246803704683943509333510117 | 2025-04-25T18:44:04 | DS_xnio123pebli_0 | 1 | VASP | PBE | -30.568046 | [
[
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0.03174242
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[
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[
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[
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0.03213476
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[
0.01050113,
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[
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[
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[
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],
[
0.20651825,
0.1983898,
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]
] | false | null | null | null | null | null | 0.098996 | 0.055082 | null | CO_6499385924425104565732700 | 6499385924425104565732700109797636820185915862270980991560882425739224321848889649771711395117105404370006512461982270064274279309656387703380809141601318 | 8537390656784251923372992710323071996356895337545587967218591795257691362600237076397965003748056653164393672609773028642813158089607589002380817202189756 | [
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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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7.603920014609595,
2.2760275542513178
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[
... | [
true,
true,
true
] | F4Fe2 | F2Fe | A2B | [
"F",
"Fe"
] | [
0.6666666666666666,
0.3333333333333333
] | [
9,
9,
9,
9,
26,
26
] | 6 | 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_1000144159187430543772023 | 10001441591874305437720236298053800592708411428478409663304138037369992774308178422290078125019065849275413101247224258176682292348957053946424719914014703 | 2025-04-25T21:54:47 | DS_xnio123pebli_0 | 1 | VASP | PBE | -13.299015 | [
[
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0.01468499,
0
],
[
-0.43895157,
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0
],
[
0.22181169,
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0
]
] | [
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0
],
[
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0
],
[
0,
0,
-0.7181357
]
] | false | null | null | null | null | null | 0.445302 | 0.297596 | null | CO_6357792252187587980797129 | 6357792252187587980797129227750621528675556636362311518326140145301074831152626247244089029050425703816381569499452998971715079457217089779142370138516466 | 12879456273571222240820308114871649184520944972373658706276295120820863202152129709621208372221539650644400074743636702879777541280258192352726270217342221 | [
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[
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0
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[
0,
0,
2.78790061
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] | [
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0
],
[
4.289590584893728,
7.199603728700486,
1.393950305
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] | [
true,
true,
true
] | O2Pd | O2Pd | A2B | [
"O",
"Pd"
] | [
0.6666666666666666,
0.3333333333333333
] | [
8,
8,
46
] | 3 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/7590/MD_3378657654435855326447590.json | null | null | null | {"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [1, 1, 14]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3378657654435855326447590455804480517151965011666844703101618681738375663026846790052582423503287087641207239442572647619473335423359869521649789202426205", "id": "MD_3378657654435855326447590"} |
PO_1000167417415028716700185 | 10001674174150287167001859214445327861296798992770580133606778093311222743308245365576241489728185064735376298782327852245317704774339276010906917127742191 | 2025-04-25T22:03:18 | DS_xnio123pebli_0 | 1 | VASP | PBE | -16.753169 | [
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0
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[
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[
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0
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[
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] | [
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[
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0
],
[
0,
0,
-0.01141895
]
] | false | null | null | null | null | null | 0.009115 | 0.005951 | null | CO_7550918403951114699081350 | 7550918403951114699081350332240855837648612839283054046451239621489730721027901274038012795082883266901332621424030306863039387575279737147678479088857239 | 10683421835083935868663375886428060062790086472146295481799346718451524606045076499013652265993369930507627315084725982781423489976085228310612872604760812 | [
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[
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0
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[
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0,
3.70365197
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] | [
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[
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[
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],
[
4.696887941191292,
14.313166127478159,
3.1182511840879727
]
] | [
true,
true,
true
] | In2N2 | InN | AB | [
"In",
"N"
] | [
0.5,
0.5
] | [
49,
49,
7,
7
] | 4 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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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_1000187268958756816724455 | 10001872689587568167244552143479053960226769609849954393817231115582762773488553981988677283862446356752442137397197273363611709945131178990836384440559198 | 2025-04-25T22:12:48 | DS_xnio123pebli_0 | 1 | VASP | PBE | -31.679686 | [
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0.02716439
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[
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[
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[
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0.20721099,... | [
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[
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],
[
0.0606544,
0.08659917,
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]
] | false | null | null | null | null | null | 0.380941 | 0.207039 | null | CO_1307840512030193505907136 | 13078405120301935059071366612091263788956885902220847716297108157790311044221241148520302110029402130515038175605803576403979834349231454980733863650744492 | 6069534283287276356555414533780118131546772195085509307344878757839919138836380858728656670275939164569638812908121056675712747584890396579981456711152145 | [
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[
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[
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] | [
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[
5.012783394937967,
6.945729927253684,
5.708014950367143
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[
... | [
true,
true,
true
] | I8Mn2 | I4Mn | A4B | [
"I",
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] | [
0.8,
0.2
] | [
53,
53,
53,
53,
53,
53,
53,
53,
25,
25
] | 10 | 2 | 3 | [
1,
1,
1
] | [
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] | [
"alexandria_id:agm1000014606"
] | data/MD/6989/MD_4734951023399457678916989.json | null | null | null | {"input": {"ENAUG": 569.085, "ENMAX": 337.33125, "PREC": "high", "kpoints": [1, 1, 6]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "4734951023399457678916989815034482873166425641652528575479986325291343268727115606002296891011190972525616321125954417412712434609759658611178850083298420", "id": "MD_4734951023399457678916989"} |
PO_1000105040661650486236528 | 10001050406616504862365287915011626814363213775807717805382401453705627745500821615498181628550634476430954719887313438624263482828162628458938418859181749 | 2025-04-25T22:25:52 | DS_xnio123pebli_0 | 1 | VASP | PBE | -18.70484 | [
[
0.00462941,
0.00107356,
-0.00035272
],
[
-0.00406448,
0.00478364,
0.00269964
],
[
0.00012092,
-0.00209444,
0.00007944
],
[
0.00738624,
-0.00319262,
-0.00018162
],
[
-0.00807209,
-0.00057013,
-0.00224474
]
] | [
[
-0.1950944,
0.01962588,
0.02011785
],
[
0.01962586,
-0.25535354,
-0.01711034
],
[
0.02011785,
-0.01711034,
-0.00521418
]
] | false | null | null | null | null | null | 0.008398 | 0.006029 | null | CO_7258520109601412481702681 | 7258520109601412481702681202724157266337462222171260870929151705022584676855099419271774521459495922572210415036735025770995247874736900248871737867170696 | 11519838160747461381028191992504790260756168107653597235726919213775392238041571105082339839234877670169134079391276380548588959564191194282118494132301979 | [
[
20.10171724,
0,
0
],
[
-10.05085862,
17.40859779,
0
],
[
0,
0,
3.63239599
]
] | [
[
6.429650849173993,
11.576956724483637,
0.25864341248143374
],
[
6.213659103533226,
5.735448117567942,
0.24581440735207202
],
[
4.995800584891275,
10.495816997224988,
2.0750486719966235
],
[
4.861542622565521,
6.919141198063567,
2.062179201975933
],
[... | [
true,
true,
true
] | As2Sn3 | As2Sn3 | A3B2 | [
"As",
"Sn"
] | [
0.4,
0.6
] | [
33,
33,
50,
50,
50
] | 5 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_001__id_agm1000012973__trajectory_0__frame_215"
] | [
"alexandria_id:agm1000012973"
] | data/MD/9126/MD_1268840630978774860649126.json | null | null | null | {"input": {"ENAUG": 462.758, "ENMAX": 301.3625, "PREC": "high", "kpoints": [1, 1, 12]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "12688406309787748606491260529159519451968998315452388689583144271590133891222510585675611667292884386914304458895586672327502116187704226212591139791993698", "id": "MD_1268840630978774860649126"} |
PO_1000148934741572047507198 | 10001489347415720475071985636551059488183875377740743802282029269187435392481239234121392345390409177552457506789279270023590399305507745661048985909754236 | 2025-04-25T20:51:40 | DS_xnio123pebli_0 | 1 | VASP | PBE | -27.582676 | [
[
-0.00264882,
0.00126906,
-0.000633
],
[
-0.00063793,
-0.00324628,
-0.00004368
],
[
-0.00275169,
0.00300565,
0.00051659
],
[
0.00080795,
0.00014948,
-0.00060504
],
[
-0.0028087,
-0.00042778,
0.00097047
],
[
-0.00184458,
-0.0009... | [
[
-0.57012285,
-0.00343323,
0.00071725
],
[
-0.00343323,
-0.57318343,
-0.00259083
],
[
0.00071726,
-0.00259085,
-0.07669637
]
] | false | null | null | null | null | null | 0.004108 | 0.002425 | null | CO_1436965812835470802115813 | 1436965812835470802115813205352142417071023512305263215050338625977892901663287894259420492201453057096998661427560575938815291291910208060322916963142883 | 11013857692255715258997989388057432425238750421984172511171671819765341336460170465992696040859418422436909826093754245533217437885735706606750457964719964 | [
[
19.58800192,
0,
0
],
[
-9.79400096,
16.96370727,
0
],
[
0,
0,
4.55540592
]
] | [
[
7.4991025834959295,
8.996513853493802,
1.3911353718907633
],
[
3.148627924465945,
10.479273167986074,
4.422604767795614
],
[
4.0434859103591965,
5.968512292610455,
2.9128852100361935
],
[
2.2934143894786114,
7.967126240225408,
3.6633595907448386
],
[... | [
true,
true,
true
] | Au6I6 | AuI | AB | [
"Au",
"I"
] | [
0.5,
0.5
] | [
79,
79,
79,
79,
79,
79,
53,
53,
53,
53,
53,
53
] | 12 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_1d__file_alex_go_aaa_000__id_agm1000018682__trajectory_2__frame_0"
] | [
"alexandria_id:agm1000018682"
] | data/MD/8358/MD_2318447488559494879618358.json | null | null | null | {"input": {"ENAUG": 370.139, "ENMAX": 287.435, "PREC": "high", "kpoints": [1, 1, 9]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2318447488559494879618358518986962313574202987874282509093953985072091064956682500093553555555228494911768240247853038193879500648953199355003562488184816", "id": "MD_2318447488559494879618358"} |
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