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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[
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PO_3721464048913579861906715 | 3721464048913579861906715213336362508392429297779735185009918547143873783929252888731569319810527775006761599306879376556211635219713278580204139512775053 | 2025-04-16T18:23:00 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.791747 | null | null | null | null | CO_3392312960536655126672778 | 3392312960536655126672778429146860240166047647696438092693431009876083508517805464147490813200526490423042233218625678334937928835131706400726850956016202 | 8107712946898661912338788764695454766947356307410937468117269900051646056599141183664549037937779535460094820298648238174345848570032703744823655357391604 | [
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[
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76,
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76,
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1
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[
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true,
true
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"Rh"
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8,
1
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[
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true,
true
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"Pt",
"W"
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78,
78,
78,
74,
78,
78,
78,
74,
8,
1
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[
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true,
true
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77,
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75,
75,
75,
75,
8,
1
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[
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true,
true
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46,
46,
46,
46,
28,
28,
28,
28,
8,
1
] | 18 | 4 | 0 | [
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0,
0
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[
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0... | [
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44,
44,
44,
44,
8,
1
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[
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8,
1
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0,
0,
0
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PO_3365963144782337728154234 | 3365963144782337728154234373371837992212679686128973849530696867418262732720344157901209208382202123815716613243937664291862074429829431319356472646567087 | 2025-04-16T19:01:13 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.570824 | null | null | null | null | CO_1125124887945316497504006 | 11251248879453164975040062722057133590774033812465349323889471371720998588511642620464641724282532988680573220702162775307166190480939420223109012508527687 | 12639698952341573307249704416052529271505483176169745184318133155649835900684992964273068113970486162337563010033553199047821066639524054895150734994958408 | [
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[
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true,
true,
true
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"H",
"Ni",
"O"
] | [
0.1111111111111111,
0.05555555555555555,
0.7777777777777778,
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28,
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28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
27,
27,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
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PO_3419613536719953678275369 | 3419613536719953678275369948135237657248500372031388568987878716581990505828961845346814394380694054099462383653367427908292277279746918008567569914363548 | 2025-04-16T19:03:50 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.378812 | null | null | null | null | CO_8852077725377603336606099 | 8852077725377603336606099803813552781519890282412705050110367580213391784865207585865472475281317474661256637784392222100179223985453819667987872868758189 | 11212328153236164623664061285721002710158960160988554859354604913227659199581646914872512499253962613718849028503016617547157581484343081382127433072456727 | [
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[
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true,
true,
true
] | HCu12ORh4 | Cu12HORh4 | A12B4CD | [
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"H",
"O",
"Rh"
] | [
0.6666666666666666,
0.05555555555555555,
0.05555555555555555,
0.2222222222222222
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29,
45,
29,
29,
29,
45,
29,
29,
29,
45,
29,
29,
29,
45,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
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PO_3465160495647236785169471 | 3465160495647236785169471261808359119223633550387792195329592589307955964433558412356117853507218321639441459299006392394818848246715477958296792171579698 | 2025-04-16T22:03:29 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.716767 | null | null | null | null | CO_7568912631166062116515126 | 756891263116606211651512684394709680162154401737939823222489421983203871892541048113202190317214226272242947434047974739757800743722030599587367606241925 | 1375362920764882635016253585738778117882903554213515905378721660992603447616472905172122977368909621609664423644531157617854147598926577937675620963324789 | [
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[
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[
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9.723333908238638
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[
4.084525202259433,
0... | [
true,
true,
true
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"H",
"O",
"Pt",
"Ru"
] | [
0.05555555555555555,
0.05555555555555555,
0.2222222222222222,
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44,
44,
44,
44,
44,
78,
78,
78,
78,
44,
44,
44,
44,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
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PO_3464057092593608767017645 | 3464057092593608767017645199476965716385250900238310853233851170675989160433425856490753313951316911201336065668570868215038860363054112248719495919809989 | 2025-04-16T19:02:01 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.877781 | null | null | null | null | CO_5801146763696603475293825 | 5801146763696603475293825155317128127851689315712689511338686129066611896426868331110242220638725649982666706337424417537529151606118533090406134043579371 | 7089521598368122447459401436325571311343752581038258249773104778339878259191413603298283219147358463521323309133866750222821712433014799029786818497295062 | [
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[
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[
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[
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7.499999999999999
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[
1.372721607256687,
0.7925411894720639,
9... | [
true,
true,
true
] | HGa4Ir12O | Ga4HIr12O | A12B4CD | [
"Ga",
"H",
"Ir",
"O"
] | [
0.2222222222222222,
0.05555555555555555,
0.6666666666666666,
0.05555555555555555
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77,
77,
77,
77,
77,
77,
77,
31,
31,
31,
31,
77,
77,
77,
77,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
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PO_3470057810161110760294054 | 3470057810161110760294054031034666804233525866604740721383332922429796369173564925360684181682256998632047749610795089053625545196138100908083277907335669 | 2025-04-16T16:23:10 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.602 | null | null | null | null | CO_2630543447648821018502609 | 263054344764882101850260902702121270603835498321393159796119531838972919675445152765311875931125808675653204068358059971597423564066500178111870422730144 | 7159521401349106889467013043176422052897188279235389166276945058681979463231899850352732909239065205665355460128522747945963483731918307194866948197984859 | [
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[
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[
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[
1.4296916307761935,
0.8254328478867903,
9.834676656619493
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[
4.28907489232858,
0.825... | [
true,
true,
true
] | HCo4OW12 | Co4HOW12 | A12B4CD | [
"Co",
"H",
"O",
"W"
] | [
0.2222222222222222,
0.05555555555555555,
0.05555555555555555,
0.6666666666666666
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74,
74,
74,
74,
74,
27,
27,
27,
27,
74,
74,
74,
74,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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PO_3516105876587123853742125 | 3516105876587123853742125908316795680912209373748547718122835292291087023348539736354554311807036838136198122554227019483320655681212409819374688246963015 | 2025-04-16T17:54:22 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.897041 | null | null | null | null | CO_2447589713399624136900203 | 2447589713399624136900203518739210062281570010219170215072349667221364106582842349373656129650597703212252149164462663255488658575304218443649796646860899 | 8102606487471518511868743828858366738679079093154437893107761605092219132798596209068417800406791660525905557739680423979827206215992722325540753311646350 | [
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[
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[
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[
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7.500000000000001
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[
2.675734355750505,
1.5448359505724838,
... | [
true,
true,
true
] | HMn4ORh12 | HMn4ORh12 | A12B4CD | [
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"O",
"Rh"
] | [
0.05555555555555555,
0.2222222222222222,
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45,
45,
45,
25,
45,
45,
45,
25,
45,
45,
45,
25,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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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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7.499999999999999
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[
2.753614526850817,
1.5898000883217838,
... | [
true,
true,
true
] | HNi4OPt12 | HNi4OPt12 | A12B4CD | [
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"Ni",
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"Pt"
] | [
0.05555555555555555,
0.2222222222222222,
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0.6666666666666666
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28,
78,
78,
78,
28,
78,
78,
78,
28,
78,
78,
78,
28,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
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[
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[
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[
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[
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1.59408375201579,
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[
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true,
true,
true
] | HCu12OSc4 | Cu12HOSc4 | A12B4CD | [
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"O",
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] | [
0.6666666666666666,
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29,
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1
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30,
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1
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1
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1
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1
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[
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true
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1
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[
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1
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[
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0.7925411894720639,
9... | [
true,
true,
true
] | HIr12Ni4O | HIr12Ni4O | A12B4CD | [
"H",
"Ir",
"Ni",
"O"
] | [
0.05555555555555555,
0.6666666666666666,
0.2222222222222222,
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77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
28,
28,
28,
28,
8,
1
] | 18 | 4 | 0 | [
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0,
0
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[
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true,
true,
true
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"H",
"Mo",
"O",
"W"
] | [
0.05555555555555555,
0.2222222222222222,
0.05555555555555555,
0.6666666666666666
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74,
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74,
74,
74,
74,
74,
42,
42,
42,
42,
74,
74,
74,
74,
8,
1
] | 18 | 4 | 0 | [
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0,
0
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[
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[
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0.7448303631073809,
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true,
true,
true
] | HCu12Mn4O | Cu12HMn4O | A12B4CD | [
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"Mn",
"O"
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0.6666666666666666,
0.05555555555555555,
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29,
29,
29,
29,
29,
29,
29,
29,
29,
25,
25,
25,
25,
8,
1
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0,
0
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[
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1.6520741522811946,
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true,
true,
true
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"O",
"Pd",
"Sn"
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0.05555555555555555,
0.05555555555555555,
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46,
50,
46,
46,
46,
50,
46,
46,
46,
46,
8,
1
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0,
0
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[
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true,
true,
true
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"O",
"Pt"
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0.2222222222222222,
0.05555555555555555,
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78,
78,
78,
78,
78,
27,
27,
27,
27,
78,
78,
78,
78,
8,
1
] | 18 | 4 | 0 | [
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0,
0
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[
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true,
true,
true
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"V"
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76,
76,
76,
76,
76,
23,
23,
23,
23,
76,
76,
76,
76,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
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[
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0... | [
true,
true,
true
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0.05555555555555555,
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44,
44,
44,
44,
44,
44,
44,
45,
45,
45,
45,
8,
1
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0
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[
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0.8527485284472549,
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true,
true,
true
] | HAu12Mo4O | Au12HMo4O | A12B4CD | [
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42,
42,
42,
42,
79,
79,
79,
79,
8,
1
] | 18 | 4 | 0 | [
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0
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[
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0.7448303631073809,
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true,
true
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"Ga",
"H",
"O"
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0.7777777777777778,
0.1111111111111111,
0.05555555555555555,
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29,
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29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
31,
31,
8,
1
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0,
0
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[
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true
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0.05555555555555555,
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22,
22,
22,
22,
47,
47,
47,
47,
8,
1
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0
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[
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true,
true
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"Ta"
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0.05555555555555555,
0.2222222222222222,
0.05555555555555555,
0.6666666666666666
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73,
73,
73,
73,
25,
25,
25,
25,
8,
1
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0
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[
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true,
true,
true
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0.05555555555555555,
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78,
78,
78,
81,
78,
78,
78,
78,
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1
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[
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true,
true
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0.05555555555555555,
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78,
78,
78,
79,
78,
78,
78,
79,
8,
1
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[
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true,
true
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74,
74,
74,
74,
45,
45,
45,
45,
8,
1
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[
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true
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29,
74,
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29,
74,
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1
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[
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true,
true
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79,
79,
77,
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77,
77,
8,
1
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[
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true,
true
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"W"
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45,
45,
45,
45,
74,
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74,
74,
8,
1
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[
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true
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[
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true
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[
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true
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1
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[
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true
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44,
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8,
1
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1
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5.605132990280822,
0,
0
],
[
-2.802566495140411,
4.854187561173427,
0
],
[
0,
0,
21.86485788331424
]
] | [
[
0,
0,
7.5
],
[
2.802566495140411,
0,
7.5
],
[
1.401283247570205,
2.4270937805867137,
7.500000000000001
],
[
-1.4012832475702055,
2.4270937805867137,
7.5
],
[
2.802566495140411,
1.6180625203911423,
9.788285961104748
],
[
-8.8817841... | [
true,
true,
true
] | HORe13Ta3 | HORe13Ta3 | A13B3CD | [
"H",
"O",
"Re",
"Ta"
] | [
0.05555555555555555,
0.05555555555555555,
0.7222222222222222,
0.16666666666666666
] | [
75,
75,
75,
73,
75,
75,
75,
73,
75,
75,
75,
73,
75,
75,
75,
75,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_58"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/6893/MD_6190868526693341982316893.json | null | {"id": "MD_6190868526693341982316893", "hash": "6190868526693341982316893107972771822172589177549991329806690971564457394885804847163448760754944543121457382317418937895507116428525677370585065082707635"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
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