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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1
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[
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0,
0,
0
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[
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true,
true,
true
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0.2222222222222222,
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46,
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41,
46,
46,
46,
41,
46,
46,
46,
41,
8,
1
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0
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[
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true,
true
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"Pd",
"Rh"
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0.05555555555555555,
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46,
46,
45,
46,
46,
46,
45,
46,
46,
46,
45,
8,
1
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0,
0
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[
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[
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1.5474095423291232,
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true,
true,
true
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"Rh"
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0.05555555555555555,
0.2222222222222222,
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45,
45,
45,
28,
45,
45,
45,
28,
45,
45,
45,
28,
8,
1
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0
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7.5
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[
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1.5618218286569239,
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true,
true,
true
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"H",
"O",
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0.2222222222222222,
0.05555555555555555,
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75,
75,
75,
29,
75,
75,
75,
29,
75,
75,
75,
29,
8,
1
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0
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[
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[
1.4101447944811054,
0.8141474766900156,
9... | [
true,
true,
true
] | HOPt14Re2 | HOPt14Re2 | A14B2CD | [
"H",
"O",
"Pt",
"Re"
] | [
0.05555555555555555,
0.05555555555555555,
0.7777777777777778,
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78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
75,
75,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
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[
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0.7837903635548895,
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true,
true
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24,
24,
24,
24,
76,
76,
76,
76,
8,
1
] | 18 | 4 | 0 | [
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0,
0
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[
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1.5717873260679325,
... | [
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true,
true
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46,
46,
46,
27,
46,
46,
46,
27,
8,
1
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0,
0
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[
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0... | [
true,
true,
true
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0.05555555555555555,
0.2222222222222222,
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44,
44,
44,
41,
41,
41,
41,
44,
44,
44,
44,
8,
1
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PO_1052536681255992797006007 | 10525366812559927970060073571648362155277531363330659873859649920466662848770781817197330134510660816015988925728304801892431102802634354119947304438271097 | 2025-04-16T21:57:13 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.222791 | null | null | null | null | CO_5531008411704169234784654 | 5531008411704169234784654960898184905083225178160473487179159809661667484666789065494811546466768852389875274263408194229770744973874548219547306108295074 | 9958356884255242903059523898135046889188259425908944828817686665821601574220050127927341106247689616758983573667736402322196920024911701580609757914329863 | [
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true
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76,
76,
76,
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76,
24,
24,
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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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21,
21,
78,
78,
78,
78,
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1
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[
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true,
true,
true
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0.2222222222222222,
0.05555555555555555,
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77,
77,
79,
77,
77,
77,
79,
8,
1
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[
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true,
true
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"O",
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29,
22,
29,
29,
29,
22,
29,
29,
29,
22,
8,
1
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[
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true,
true,
true
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0.6666666666666666,
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75,
28,
28,
28,
75,
28,
28,
28,
75,
8,
1
] | 18 | 4 | 0 | [
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0,
0
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[
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true,
true
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46,
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79,
8,
1
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[
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9... | [
true,
true,
true
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78,
23,
23,
23,
23,
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1
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0,
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[
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true,
true
] | HAu12OZn4 | Au12HOZn4 | A12B4CD | [
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79,
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1
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[
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4.1876305525081765,
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true,
true,
true
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"H",
"O",
"Pd",
"Zr"
] | [
0.05555555555555555,
0.05555555555555555,
0.6666666666666666,
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46,
46,
46,
46,
40,
40,
40,
40,
46,
46,
46,
46,
8,
1
] | 18 | 4 | 0 | [
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0,
0
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[
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true,
true
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"Pt"
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0.05555555555555555,
0.05555555555555555,
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0.6666666666666666
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78,
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76,
76,
76,
76,
78,
78,
78,
78,
8,
1
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[
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true,
true
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0.05555555555555555,
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45,
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45,
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8,
1
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[
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true,
true
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"Zn"
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0.6666666666666666,
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77,
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77,
77,
8,
1
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[
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true,
true,
true
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28,
28,
79,
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79,
79,
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1
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[
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true,
true,
true
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79,
79,
79,
22,
79,
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79,
22,
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1
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[
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true,
true
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1
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[
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true
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1
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2.3582017250362943,
7.5
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[
1.3615084007531446,
0.7860672416787647,
9.723333908238638
],
[
4.084525202259433,
0... | [
true,
true,
true
] | HAg4ORu12 | Ag4HORu12 | A12B4CD | [
"Ag",
"H",
"O",
"Ru"
] | [
0.2222222222222222,
0.05555555555555555,
0.05555555555555555,
0.6666666666666666
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44,
44,
44,
44,
44,
44,
44,
47,
47,
47,
47,
44,
44,
44,
44,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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PO_1022968696663403504966835 | 10229686966634035049668353678924826088128887472894332820813273220464675766986070478195445778911584113702987372890473319061672495722805383669771909808414468 | 2025-04-16T17:30:38 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.451317 | null | null | null | null | CO_1050755383205960062110359 | 10507553832059600621103590738908951464000665712498662512207092883005748533475798407304716971137836342551716904393769008005039078108520290419787508200153609 | 7117751847653163677723505283196459480713601641971753961838552249007910622653751710134039863276005643133441290782658546181261342456628565101088578455110207 | [
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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
] | HIr12OPt4 | HIr12OPt4 | A12B4CD | [
"H",
"Ir",
"O",
"Pt"
] | [
0.05555555555555555,
0.6666666666666666,
0.05555555555555555,
0.2222222222222222
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77,
77,
77,
77,
77,
78,
78,
78,
78,
77,
77,
77,
77,
8,
1
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0,
0,
0
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[
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[
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[
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[
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7.500000000000001
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[
1.2900840319219595,
0.7448303631073809,
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true,
true,
true
] | HCu12ORh4 | Cu12HORh4 | A12B4CD | [
"Cu",
"H",
"O",
"Rh"
] | [
0.6666666666666666,
0.05555555555555555,
0.05555555555555555,
0.2222222222222222
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29,
29,
29,
29,
29,
29,
29,
29,
29,
45,
45,
45,
45,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
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[
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[
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[
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7.500000000000001
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[
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0.7837903635548895,
... | [
true,
true,
true
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"H",
"O",
"Os",
"W"
] | [
0.05555555555555555,
0.05555555555555555,
0.6666666666666666,
0.2222222222222222
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76,
76,
76,
76,
76,
76,
76,
76,
76,
74,
74,
74,
74,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
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[
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[
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0.8254328478867903,
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[
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0.825... | [
true,
true,
true
] | HOSn4W12 | HOSn4W12 | A12B4CD | [
"H",
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"Sn",
"W"
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0.05555555555555555,
0.05555555555555555,
0.2222222222222222,
0.6666666666666666
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74,
74,
74,
74,
74,
50,
50,
50,
50,
74,
74,
74,
74,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
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[
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[
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1.5978215047199906,
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[
1.44... | [
true,
true,
true
] | HOPd12Ru4 | HOPd12Ru4 | A12B4CD | [
"H",
"O",
"Pd",
"Ru"
] | [
0.05555555555555555,
0.05555555555555555,
0.6666666666666666,
0.2222222222222222
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44,
46,
46,
46,
44,
46,
46,
46,
44,
46,
46,
46,
44,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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[
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[
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[
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0.7851650472864384,
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true,
true,
true
] | HFe4ORh12 | Fe4HORh12 | A12B4CD | [
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"O",
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0.2222222222222222,
0.05555555555555555,
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45,
45,
45,
45,
26,
26,
26,
26,
45,
45,
45,
45,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
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0
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[
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[
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[
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7.500000000000002
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[
1.4101447944811054,
0.8141474766900156,
9... | [
true,
true,
true
] | HOPd2Pt14 | HOPd2Pt14 | A14B2CD | [
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"Pt"
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0.05555555555555555,
0.05555555555555555,
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78,
78,
78,
78,
78,
78,
78,
46,
46,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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[
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[
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1.1102230246251565e-16,
7.5
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[
1.367249701922944,
2.368145950363943,
7.500000000000001
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[
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2.368145950363943,
7.5
],
[
2.734499403845888,
1.5787639669092954,
9.732709413789074
]... | [
true,
true,
true
] | HORe12Rh4 | HORe12Rh4 | A12B4CD | [
"H",
"O",
"Re",
"Rh"
] | [
0.05555555555555555,
0.05555555555555555,
0.6666666666666666,
0.2222222222222222
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75,
75,
75,
45,
75,
75,
75,
45,
75,
75,
75,
45,
75,
75,
75,
45,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_318"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/9790/MD_3126812570449341224909790.json | null | {"id": "MD_3126812570449341224909790", "hash": "312681257044934122490979051211650629676345776214344404583696609322726210063549013530696425109703445229021660310611309411947218346061695526361769777441473"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_4781606922449082976250179 | 4781606922449082976250179150665995486168943122696132315808803545739991674473693726475581537052217614039696242143464021723523542264316888890883348578580912 | 2025-04-17T18:26:41 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.792487 | null | null | null | null | CO_3148414597710874647204150 | 3148414597710874647204150097760365487727181135990697128316681307092038268622470122223800254296061712150241945098754065285589940021466769625926035904159169 | 10312230215920478523322954100548430917867254547587637215064821761124367586237300722510739071818895803086443095031902480586000814124248631821875764917374290 | [
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[
2.715129464319901,
4.702742181329337,
0
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[
0,
0,
21.650681773179983
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] | [
[
0,
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[
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0,
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[
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[
4.072694196479851,
2.3513710906646685,
7.500000000000001
],
[
1.3575647321599504,
0.7837903635548895,
... | [
true,
true,
true
] | HFe4OOs12 | Fe4HOOs12 | A12B4CD | [
"Fe",
"H",
"O",
"Os"
] | [
0.2222222222222222,
0.05555555555555555,
0.05555555555555555,
0.6666666666666666
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76,
76,
76,
76,
76,
76,
76,
26,
26,
26,
26,
76,
76,
76,
76,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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PO_4785560588591084440838266 | 4785560588591084440838266939160837257161887355563371956888458930622178289116008725977269973041635941024185126849269702421396378426021238853944624710943822 | 2025-04-16T16:33:06 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -4.225602 | null | null | null | null | CO_7374039267965830710521620 | 7374039267965830710521620254256696472059210124843802750320005882232012211602902191091259820881827021104680466725799477809062263742698957963280363472671865 | 3256203988852949522722923658425914620095813119614411783145834071180059866147175570000566682261884656177092294435551456281549038231721822563853571233833374 | [
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[
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4.516892462819087,
0
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[
0,
0,
21.387850580699563
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[
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[
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[
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2.2584462314095437,
7.500000000000001
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[
2.6078290793091923,
1.5056308209396958,
... | [
true,
true,
true
] | HNb4Ni12O | HNb4Ni12O | A12B4CD | [
"H",
"Nb",
"Ni",
"O"
] | [
0.05555555555555555,
0.2222222222222222,
0.6666666666666666,
0.05555555555555555
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28,
28,
41,
28,
28,
28,
41,
28,
28,
28,
41,
28,
28,
28,
41,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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PO_1068348454469054693451569 | 106834845446905469345156946198113009438228300903976802519930011221775488384884438835502499524246123890324704520148362426943292492091842402407395676738221 | 2025-04-16T15:44:44 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.53111 | null | null | null | null | CO_6818910360635805235189299 | 6818910360635805235189299722756453555412009718623513164814216409252696666530912660095477425468936761515518023139017960771028661499960612074186457540723001 | 11134016249413618024065695915937655216328207058860311522849285817782607660496572526296945442048785030190642223384323355896267172771851108300399500543524325 | [
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0
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[
0,
0,
21.650681773179983
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] | [
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[
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[
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[
4.072694196479851,
2.3513710906646685,
7.500000000000001
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[
1.3575647321599504,
0.7837903635548895,
... | [
true,
true,
true
] | HHf4OOs12 | HHf4OOs12 | A12B4CD | [
"H",
"Hf",
"O",
"Os"
] | [
0.05555555555555555,
0.2222222222222222,
0.05555555555555555,
0.6666666666666666
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76,
76,
76,
76,
76,
76,
76,
72,
72,
72,
72,
76,
76,
76,
76,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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PO_4518173786464543217242131 | 4518173786464543217242131270614735720844091169760388420290022722558627361677460123481597279137070791279451318046059553173793751861063417068358431827391826 | 2025-04-16T18:45:06 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.266859 | null | null | null | null | CO_6536064025184389148610930 | 653606402518438914861093003489387100999701069483719405400285180660766041829594869935867931796662987989405493603449811891284027020157693471783789617488565 | 3775000725244221640219381270370527287922617894805389287137651706232992489389911569252349334554421151260203006138326444869480356045686510947265675787866369 | [
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2.580168063843919,
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[
0,
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21.320095207042414
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[
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[
3.8702520957658786,
2.234491089322143,
7.500000000000001
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[
1.2900840319219595,
0.7448303631073809,
... | [
true,
true,
true
] | HCu12Ni4O | Cu12HNi4O | A12B4CD | [
"Cu",
"H",
"Ni",
"O"
] | [
0.6666666666666666,
0.05555555555555555,
0.2222222222222222,
0.05555555555555555
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29,
29,
29,
29,
29,
29,
29,
29,
28,
28,
28,
28,
29,
29,
29,
29,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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PO_4797282836913900842320648 | 4797282836913900842320648266003671307902572236944647417248509059242540879901963572020993525740078650186487755463022808254406303168941493770144715027943719 | 2025-04-16T18:13:31 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.002105 | null | null | null | null | CO_5081860402615376645587692 | 5081860402615376645587692298476557837310162574012117370439324790720894739724586004190115326644899148795787584176004433923103660843994790837667665233176509 | 7640491941624299663507910545066981628888612956428582454663216243098423509465177838280588693773762792989618970351856014450866156475576863732446485661336168 | [
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[
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0
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[
0,
0,
21.78491394802382
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[
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[
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[
2.7699295202251446,
1.599219554138278,
9.761637982674607
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[
2.220446049250313e-16,
... | [
true,
true,
true
] | HAg3ORe13 | Ag3HORe13 | A13B3CD | [
"Ag",
"H",
"O",
"Re"
] | [
0.16666666666666666,
0.05555555555555555,
0.05555555555555555,
0.7222222222222222
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75,
75,
75,
47,
75,
75,
75,
47,
75,
75,
75,
47,
75,
75,
75,
75,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/2331/MD_1094676855322023470572331.json | null | {"id": "MD_1094676855322023470572331", "hash": "10946768553220234705723317283735260518330901251261936854925295290033077999670963369348631648030004514417641522549740676280781725199470810626049831448315045"} | {"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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[
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4.884884860140094,
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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7.500000000000002
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[
1.4101447944811052,
0.8141474766900156,
9... | [
true,
true,
true
] | HCu3OPt13 | Cu3HOPt13 | A13B3CD | [
"Cu",
"H",
"O",
"Pt"
] | [
0.16666666666666666,
0.05555555555555555,
0.05555555555555555,
0.7222222222222222
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78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
29,
29,
29,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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PO_1027020131217453220308601 | 10270201312174532203086014525040476779936354367104108448140204476848503658350209846631057341972865116432563794828432357352723071323387010916093577308298522 | 2025-04-17T18:48:22 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.410535 | null | null | null | null | CO_1593862490561641198426270 | 1593862490561641198426270330973465567594068377644634508713616937548200084691406912955538905580354670036879562975449752278948128610583897842061796206802622 | 3567897782027107481674909079272172470949377169385716085852061403086226643661775993523071769813959860053941384916254745427029098221088253721432930639348001 | [
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0
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[
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0,
21.70555721530019
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] | [
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[
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[
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[
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2.370772489286572,
7.500000000000001
],
[
2.737532269753923,
1.5805149928577147,
... | [
true,
true,
true
] | HIr12ORu4 | HIr12ORu4 | A12B4CD | [
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"Ir",
"O",
"Ru"
] | [
0.05555555555555555,
0.6666666666666666,
0.05555555555555555,
0.2222222222222222
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44,
77,
77,
77,
44,
77,
77,
77,
44,
77,
77,
77,
44,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/5966/MD_1170704150776864199625966.json | null | {"id": "MD_1170704150776864199625966", "hash": "11707041507768641996259664690473810343712372468759486523068388886758823001250546986731088745714852150751266851463756039739708153708457936212398456525427833"} | {"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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0
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[
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22.004029969858482
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[
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7.5
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[
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[
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2.476298543660371,
7.5
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[
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0.8254328478867903,
9.834676656619493
],
[
4.28907489232858,
0.825... | [
true,
true,
true
] | HORh4W12 | HORh4W12 | A12B4CD | [
"H",
"O",
"Rh",
"W"
] | [
0.05555555555555555,
0.05555555555555555,
0.2222222222222222,
0.6666666666666666
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
45,
45,
45,
45,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_49"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/3856/MD_7578983718466917498223856.json | null | {"id": "MD_7578983718466917498223856", "hash": "7578983718466917498223856154128133474746100919784909224302689482859252634762684914120491619082882667053932743439155575594016927582378749248265664438277423"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_5005037672593239571884350 | 50050376725932395718843506828638111505970236788468034234508975489484381877270516744719553736470577002189412901895813823086336062424998450899464225934845 | 2025-04-16T17:49:49 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.517043 | null | null | null | null | CO_8200948578585861283933522 | 8200948578585861283933522734693867195218870762526791350638162258075646940976358116674410828343775077168584238994371734530031745377983949611230067962439184 | 8399031066617713120970045364696751539595306211496110228981537546068817409861807292855631461331252905302482642940860021480199305052330151072883692052572000 | [
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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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[
2.800745558219343,
1.6170112019695866,
... | [
true,
true,
true
] | HIr4OPt12 | HIr4OPt12 | A12B4CD | [
"H",
"Ir",
"O",
"Pt"
] | [
0.05555555555555555,
0.2222222222222222,
0.05555555555555555,
0.6666666666666666
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78,
78,
77,
78,
78,
78,
77,
78,
78,
78,
77,
78,
78,
78,
77,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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PO_5038109870752809535848146 | 503810987075280953584814660446692893826790717175579579850780072429353458516232293258447616893752140172917678731787172040530368178539200762670312702658387 | 2025-04-16T20:45:40 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.782439 | null | null | null | null | CO_5569229851255905754850049 | 5569229851255905754850049828166017642687280484710065566180284421098305710462894843476052408701832463538234779885052882021268052678692928630409117245200883 | 191592495446059503460543688748104457522766649106487575475798481157399859419882895135352275020831229681102749152804589606455499570782553847941290651284402 | [
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[
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[
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[
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[
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9.875586240241613
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[
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true,
true,
true
] | HAu12OPd4 | Au12HOPd4 | A12B4CD | [
"Au",
"H",
"O",
"Pd"
] | [
0.6666666666666666,
0.05555555555555555,
0.05555555555555555,
0.2222222222222222
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79,
79,
46,
79,
79,
79,
46,
79,
79,
79,
46,
79,
79,
79,
46,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
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PO_5056315630252495049887533 | 5056315630252495049887533303880951687834348568719384270489399018008764775627864649423255544018073974947692124888500517149166089813767468466671843449767406 | 2025-04-16T21:22:14 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.2767 | null | null | null | null | CO_1078515412032826673547840 | 10785154120328266735478409990428864626957418163324864061982767174975239781331379107302137035779172314892183013036853070281625136179335130250468375281120336 | 2465038979515778661319880053163492694913551346830820718985793627781561972307991252910905759218057316597793707590186949686660373040408879161026764157217463 | [
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[
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[
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[
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[
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2.3172539258587257,
7.500000000000001
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[
2.675734355750505,
1.5448359505724838,
... | [
true,
true,
true
] | HMn3ORh13 | HMn3ORh13 | A13B3CD | [
"H",
"Mn",
"O",
"Rh"
] | [
0.05555555555555555,
0.16666666666666666,
0.05555555555555555,
0.7222222222222222
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45,
45,
25,
45,
45,
45,
25,
45,
45,
45,
25,
45,
45,
45,
45,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
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PO_1028901418632546474339842 | 10289014186325464743398429253579290020638114400349563252506395643633130517923774230288341112723696700604086501786408513225090106031801387829805344207822976 | 2025-04-16T19:07:41 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.551578 | null | null | null | null | CO_1197261212603472535678603 | 11972612126034725356786035848976219138445172588127223384247529714023352460276011554941960717216763371800325158561880415776977291959951459077807355909387060 | 7728918373228352361951509167303083646138321474811311194680444863465637219335833477121699960917938178279481557867288528852113048246898847354619438808824433 | [
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[
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[
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[
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7.500000000000001
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[
2.650004298015137,
1.529980694812704,
... | [
true,
true,
true
] | HIn3Ni13O | HIn3Ni13O | A13B3CD | [
"H",
"In",
"Ni",
"O"
] | [
0.05555555555555555,
0.16666666666666666,
0.7222222222222222,
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28,
28,
49,
28,
28,
28,
49,
28,
28,
28,
49,
28,
28,
28,
28,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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PO_5074335920981054692109335 | 5074335920981054692109335613630772394819603585473720821077297986197056111930914250955249179956447432253429375238884801752135550536401779709009338545504166 | 2025-04-16T16:10:41 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -1.998008 | null | null | null | null | CO_8742014104543424869235582 | 8742014104543424869235582743194661100519633673547165725074876022797559497406321200788054445187505670790251902380549682079554866835452955951522539007455230 | 822234892766657478297799261516490179080282081590099505127050334313852850970301893550008109412958796992687921134536892931395975097838676592478344921189804 | [
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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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[
1.372721607256687,
0.7925411894720639,
9... | [
true,
true,
true
] | HIr12OTa4 | HIr12OTa4 | A12B4CD | [
"H",
"Ir",
"O",
"Ta"
] | [
0.05555555555555555,
0.6666666666666666,
0.05555555555555555,
0.2222222222222222
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77,
77,
77,
77,
77,
77,
77,
73,
73,
73,
73,
77,
77,
77,
77,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/6928/MD_6954515020143187965836928.json | null | {"id": "MD_6954515020143187965836928", "hash": "6954515020143187965836928229861132353556208492553884254857522439611855177725269627841966278910167770228471849131030559745694638063913002136616655525298496"} | {"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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[
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[
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] | [
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[
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[
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[
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0.7860672416787647,
9.723333908238638
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[
4.084525202259433,
0... | [
true,
true,
true
] | HGa4ORu12 | Ga4HORu12 | A12B4CD | [
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"H",
"O",
"Ru"
] | [
0.2222222222222222,
0.05555555555555555,
0.05555555555555555,
0.6666666666666666
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44,
44,
44,
44,
44,
31,
31,
31,
31,
44,
44,
44,
44,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/9199/MD_7242832667705047483139199.json | null | {"id": "MD_7242832667705047483139199", "hash": "7242832667705047483139199669233713818282976202435485025843550149709444670747536306743918333597151263981364254675681803805053413611469428874089279855318608"} | {"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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0
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[
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] | [
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[
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[
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[
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7.500000000000001
],
[
1.3575647321599504,
0.7837903635548895,
... | [
true,
true,
true
] | HIr4OOs12 | HIr4OOs12 | A12B4CD | [
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"Ir",
"O",
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] | [
0.05555555555555555,
0.2222222222222222,
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76,
76,
76,
76,
76,
77,
77,
77,
77,
76,
76,
76,
76,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/4852/MD_8752571415144317792464852.json | null | {"id": "MD_8752571415144317792464852", "hash": "8752571415144317792464852021008865299195178977117038133556512895253504862031332961849762194438493652108966781510068350569676115364666838448646351088361020"} | {"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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[
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true,
true,
true
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"H",
"O",
"Pt"
] | [
0.2222222222222222,
0.05555555555555555,
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78,
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29,
78,
78,
78,
29,
78,
78,
78,
29,
78,
78,
78,
29,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
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[
2.7384669994617767,
1.5810546593061636,
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true,
true,
true
] | HOPd4Rh12 | HOPd4Rh12 | A12B4CD | [
"H",
"O",
"Pd",
"Rh"
] | [
0.05555555555555555,
0.05555555555555555,
0.2222222222222222,
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45,
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45,
46,
45,
45,
45,
46,
45,
45,
45,
46,
8,
1
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0,
0
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[
1.4770037773502398,
0.8527485284472549,
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true,
true,
true
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"H",
"O"
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0.8888888888888888,
0.05555555555555555,
0.05555555555555555
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79,
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79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
8,
1
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0,
0
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[
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true,
true,
true
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0.16666666666666666,
0.05555555555555555,
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31,
45,
45,
45,
31,
45,
45,
45,
31,
45,
45,
45,
45,
8,
1
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0,
0
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[
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0.7925411894720639,
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true,
true,
true
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0.2222222222222222,
0.05555555555555555,
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77,
77,
77,
77,
77,
77,
77,
77,
77,
26,
26,
26,
26,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
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[
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true,
true,
true
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"Pd"
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0.05555555555555555,
0.2222222222222222,
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46,
46,
46,
46,
46,
46,
46,
46,
28,
28,
28,
28,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
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[
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[
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true,
true,
true
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"Zn"
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0.6666666666666666,
0.05555555555555555,
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29,
29,
29,
30,
29,
29,
29,
30,
29,
29,
29,
30,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
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[
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true,
true
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46,
46,
46,
46,
46,
46,
8,
1
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0,
0
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[
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true,
true
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"O",
"Rh",
"Ti"
] | [
0.05555555555555555,
0.05555555555555555,
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22,
45,
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45,
22,
45,
45,
45,
22,
45,
45,
45,
45,
8,
1
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0,
0
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[
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true,
true
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"Pt"
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0.05555555555555555,
0.1111111111111111,
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49,
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1
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[
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true
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0.05555555555555555,
0.05555555555555555,
0.8888888888888888
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45,
45,
45,
45,
45,
45,
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1
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[
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9.693906272237854
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[
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true,
true,
true
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"H",
"O"
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0.2222222222222222,
0.6666666666666666,
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29,
29,
79,
29,
29,
29,
79,
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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0.05555555555555555,
0.16666666666666666,
0.05555555555555555,
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25,
78,
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25,
78,
78,
78,
25,
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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0.7222222222222222,
0.05555555555555555,
0.16666666666666666,
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79,
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79,
79,
79,
79,
79,
77,
77,
77,
8,
1
] | 18 | 4 | 0 | [
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0,
0
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[
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0.825... | [
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true,
true
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"O",
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0.2222222222222222,
0.05555555555555555,
0.05555555555555555,
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48,
48,
48,
74,
74,
74,
74,
8,
1
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0,
0
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[
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[
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true,
true
] | HAu12OY4 | Au12HOY4 | A12B4CD | [
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0.05555555555555555,
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39,
39,
39,
39,
79,
79,
79,
79,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
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[
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true,
true
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0.16666666666666666,
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77,
77,
79,
77,
77,
77,
77,
8,
1
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0
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[
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true,
true
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0.7222222222222222,
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77,
77,
77,
57,
77,
77,
77,
77,
8,
1
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0
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[
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true,
true
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0.05555555555555555,
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78,
78,
78,
78,
42,
42,
42,
42,
8,
1
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0
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[
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true,
true,
true
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"Pd"
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0.2222222222222222,
0.05555555555555555,
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46,
46,
28,
28,
28,
28,
46,
46,
46,
46,
8,
1
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0,
0
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[
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9.717193762606925
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[
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true,
true,
true
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0.6666666666666666,
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29,
29,
29,
41,
29,
29,
29,
41,
29,
29,
29,
41,
8,
1
] | 18 | 4 | 0 | [
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0,
0
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[
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true,
true
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75,
75,
75,
78,
75,
75,
75,
78,
8,
1
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0,
0
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[
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0... | [
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true,
true
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27,
27,
27,
27,
44,
44,
44,
44,
8,
1
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0
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[
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true,
true
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0.7777777777777778,
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29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
79,
79,
8,
1
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0,
0
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PO_5293439743396705188891446 | 5293439743396705188891446009130192676001380398810699085855937752611314825627952902183317386696630684189333998531609285884438379693572250977017897851396172 | 2025-04-16T15:44:12 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.711007 | null | null | null | null | CO_9547836946768087907246219 | 9547836946768087907246219809639430817899694649273644112103678214449565651059854518756577380514421838276750451654338166686661221761355350484038623854380414 | 11481266472649049980386576760270216902684133064890478379272700764052028993903830593812422257802597181920794712722628127697290583026199265333583257405894677 | [
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[
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true,
true,
true
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"W"
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0.05555555555555555,
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78,
78,
78,
78,
78,
74,
74,
8,
1
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0,
0
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[
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true,
true,
true
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0.6666666666666666,
0.05555555555555555,
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76,
29,
29,
29,
76,
29,
29,
29,
76,
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",
"Ti"
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0.05555555555555555,
0.05555555555555555,
0.6666666666666666,
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22,
22,
22,
22,
78,
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78,
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8,
1
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0
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[
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true,
true,
true
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0.05555555555555555,
0.16666666666666666,
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78,
41,
78,
78,
78,
41,
78,
78,
78,
78,
8,
1
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0,
0
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[
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1.6727350602229833,
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[
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true,
true,
true
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0.6666666666666666,
0.05555555555555555,
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47,
46,
47,
47,
47,
46,
47,
47,
47,
46,
8,
1
] | 18 | 4 | 0 | [
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0,
0
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[
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1.5991216445917265,
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[
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true,
true,
true
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0.05555555555555555,
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46,
30,
46,
46,
46,
30,
46,
46,
46,
46,
8,
1
] | 18 | 4 | 0 | [
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0,
0
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[
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true,
true,
true
] | HIr4OPt12 | HIr4OPt12 | A12B4CD | [
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78,
78,
78,
77,
77,
77,
77,
8,
1
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0,
0
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[
1.4101447944811052,
0.8141474766900156,
9... | [
true,
true,
true
] | HAu4OPt12 | Au4HOPt12 | A12B4CD | [
"Au",
"H",
"O",
"Pt"
] | [
0.2222222222222222,
0.05555555555555555,
0.05555555555555555,
0.6666666666666666
] | [
78,
78,
78,
78,
78,
78,
78,
78,
79,
79,
79,
79,
78,
78,
78,
78,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_182"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/7792/MD_1043029273437741003767792.json | null | {"id": "MD_1043029273437741003767792", "hash": "10430292734377410037677923412422299349403576021344147848263932944800567218103710866322151457780891104065123475801331657235710552122006483990599484846395683"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1093884929675477613246302 | 10938849296754776132463022867017292658605957517795206701499888929456881523521969528738194737688545520188425846299667000915591526259938652976947777282355858 | 2025-04-16T18:22:11 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.803299 | null | null | null | null | CO_3090902737904080544578023 | 3090902737904080544578023614929575539754610770862549833436726557922259071842407391536256995182525393997730480648743018673664067417858439208688649808504035 | 4742966535090731711463414544520114215139925725155345185532333625469207191811696667627593753397534804651459625791439019486985422924025717907827537575032848 | [
[
5.446033603012578,
0,
0
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[
2.723016801506289,
4.716403450072589,
0
],
[
0,
0,
21.670001724715913
]
] | [
[
0,
0,
7.5
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[
2.723016801506289,
0,
7.5
],
[
1.3615084007531446,
2.3582017250362943,
7.5
],
[
4.084525202259433,
2.3582017250362943,
7.5
],
[
1.3615084007531446,
0.7860672416787647,
9.723333908238638
],
[
4.084525202259433,
0... | [
true,
true,
true
] | HNi4ORu12 | HNi4ORu12 | A12B4CD | [
"H",
"Ni",
"O",
"Ru"
] | [
0.05555555555555555,
0.2222222222222222,
0.05555555555555555,
0.6666666666666666
] | [
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
28,
28,
28,
28,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_511"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/1560/MD_5572883740896307246901560.json | null | {"id": "MD_5572883740896307246901560", "hash": "5572883740896307246901560278850973762713651916350003409181163343555474579374177229100220146213560574945305775154587371144184448902735116185406101002496814"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1094713069609461094362892 | 10947130696094610943628926318929348050639537354577136350555807086386812952121607611528211476280508552265232963306524462910635142845512655054382678875027995 | 2025-04-16T17:11:48 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.967861 | null | null | null | null | CO_1028545604488483777520238 | 10285456044884837775202384071616759449343934124812375849036402041881178325870171195544010725571613490741477527249075544726651058180834459541712987355343425 | 377288564520967999425667537608915872499671197934597426420143984984314768623793201136179945949803390046559091075766420390434863783013563321512563514424082 | [
[
5.430258928639802,
0,
0
],
[
2.715129464319901,
4.702742181329337,
0
],
[
0,
0,
21.650681773179983
]
] | [
[
0,
0,
7.500000000000001
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[
2.715129464319901,
0,
7.500000000000001
],
[
1.3575647321599504,
2.3513710906646685,
7.500000000000001
],
[
4.072694196479851,
2.3513710906646685,
7.500000000000001
],
[
1.3575647321599504,
0.7837903635548895,
... | [
true,
true,
true
] | HOOs12Rh4 | HOOs12Rh4 | A12B4CD | [
"H",
"O",
"Os",
"Rh"
] | [
0.05555555555555555,
0.05555555555555555,
0.6666666666666666,
0.2222222222222222
] | [
76,
76,
76,
76,
76,
76,
76,
76,
45,
45,
45,
45,
76,
76,
76,
76,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_311"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/5589/MD_7670868409127279089775589.json | null | {"id": "MD_7670868409127279089775589", "hash": "7670868409127279089775589753745767363456651670665754366481917333261814175788877924196893519528481282456686945187820167747539243484390937949810251030491669"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1094733499277933826793631 | 10947334992779338267936310067313560706714409764645184864234266556460310521084245926480271087922812681755695907503170989277466386478927754178106295138358361 | 2025-04-16T18:41:33 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.282298 | null | null | null | null | CO_9907497880045703990800383 | 9907497880045703990800383233908957868783339322830013645261389638303599087350397569194495675244973942714342463259441924755546100731996646833766537398395306 | 3925355309717750068134037745663595497804804079606170754867399777333818042355678401495409859765498352776560349755493093010227221411083358471520621839229914 | [
[
5.360922038449428,
0,
0
],
[
-2.680461019224714,
4.642694673005062,
0
],
[
0,
0,
21.56576177252108
]
] | [
[
0,
0,
7.500000000000001
],
[
2.680461019224714,
0,
7.5
],
[
1.340230509612357,
2.321347336502531,
7.5
],
[
-1.340230509612357,
2.321347336502531,
7.500000000000001
],
[
2.680461019224714,
1.5475648910016873,
9.688587257507027
],
[
... | [
true,
true,
true
] | HCo4ORe12 | Co4HORe12 | A12B4CD | [
"Co",
"H",
"O",
"Re"
] | [
0.2222222222222222,
0.05555555555555555,
0.05555555555555555,
0.6666666666666666
] | [
75,
75,
75,
27,
75,
75,
75,
27,
75,
75,
75,
27,
75,
75,
75,
27,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_84"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/6735/MD_3836555937355048608196735.json | null | {"id": "MD_3836555937355048608196735", "hash": "3836555937355048608196735373227887340785653367365230980662775009489243163479525350349695358867583325499617007573763105825800559406396495162399021270583508"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1038153353124638723593269 | 10381533531246387235932699306280250468579912542091804645762726411714564167247034745828214983693936808376013309762099736734323217155532972730169625880909404 | 2025-04-16T21:51:46 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -3.243043 | null | null | null | null | CO_9141791641276070486263964 | 9141791641276070486263964112837780198437736981600838953207817527995916991601894186276799197668212848345745211205005240077939993149558578584201577132651116 | 12215804005811011485307114607092141581110011603876060873167481773428187201151272972786284687074076006850234531979251225587433999941703290115141209284083103 | [
[
5.583507403344235,
0,
0
],
[
2.7917537016721177,
4.835459253514593,
0
],
[
0,
0,
21.83837205662282
]
] | [
[
0,
0,
7.5
],
[
2.7917537016721177,
0,
7.5
],
[
1.3958768508360588,
2.4177296267572963,
7.5
],
[
4.1876305525081765,
2.4177296267572963,
7.5
],
[
1.3958768508360588,
0.8059098755857654,
9.779457352207608
],
[
4.1876305525081765,
... | [
true,
true,
true
] | HMo4OPd12 | HMo4OPd12 | A12B4CD | [
"H",
"Mo",
"O",
"Pd"
] | [
0.05555555555555555,
0.2222222222222222,
0.05555555555555555,
0.6666666666666666
] | [
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
42,
42,
42,
42,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_713"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/5639/MD_4919061409938101885805639.json | null | {"id": "MD_4919061409938101885805639", "hash": "4919061409938101885805639950705249036647201215574585978321354134772994079010713085630639269108776661847658081393645390937967990952907630214930486721242241"} | {"input": {"cutoff": {"value": 500, "units": "eV"}, "kpoints": "6 x 6 x 1", "kpoints-scheme": "Monkhorst-Pack"}, "hash": "4984148203575716799799706827844664500317481102476254525171493376408955871805617221306825844694957117619742583902791250217499552788514727972407597425034603", "id": "MD_4984148203575716799799706"} |
PO_1095593642186580288148040 | 1095593642186580288148040021292813736758667587022447145382544092871386023149027764769270597649711724452168224024720347710949627740562532574739138997109290 | 2025-04-16T21:23:51 | DS_mk2e641eop9w_0 | 1 | Quantum ESPRESSO | DFT-PBE | null | [] | [] | null | null | null | null | -2.451305 | null | null | null | null | CO_8702441646095492172157414 | 8702441646095492172157414024765690641955627231628147600092582844642622200071449525609376845525469757409849856267745122786650855667349807651898644950265993 | 1158883771862876821601529770428856899850395297425881389496723945875455996057501745814519764709650110701574238757069313325540424430347326217772181421226125 | [
[
5.691472631130474,
0,
0
],
[
-2.845736315565237,
4.92895988350285,
0
],
[
0,
0,
21.970601915642643
]
] | [
[
0,
0,
7.5
],
[
2.845736315565237,
0,
7.5
],
[
1.4228681577826185,
2.464479941751425,
7.5
],
[
-1.4228681577826185,
2.464479941751425,
7.5
],
[
2.845736315565237,
1.6429866278342833,
9.823533971880881
],
[
4.440892098500626e-16,
... | [
true,
true,
true
] | HIr13OTl3 | HIr13OTl3 | A13B3CD | [
"H",
"Ir",
"O",
"Tl"
] | [
0.05555555555555555,
0.7222222222222222,
0.05555555555555555,
0.16666666666666666
] | [
77,
77,
77,
81,
77,
77,
77,
81,
77,
77,
77,
81,
77,
77,
77,
77,
8,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"tinnet_OH_646"
] | null | data/MD/9706/MD_4984148203575716799799706.json | data/MD/9999/MD_1160978858050533904949999.json | null | {"id": "MD_1160978858050533904949999", "hash": "11609788580505339049499992309834687786302380542109516590325136050965272881701750283486706600677756956941428919167849816228510182263567684912930146844803477"} | {"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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