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true,
true,
true
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0.5,
0.25,
0.25
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24,
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33
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true,
true
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0.5,
0.25,
0.25
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52
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[
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true,
true,
true
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0.25,
0.5
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49,
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true,
true
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0.25,
0.5,
0.25
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38,
25,
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true,
true
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[
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true,
true
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0.25,
0.5,
0.25
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38,
26,
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83
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[
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] | [
true,
true,
true
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20,
94,
82
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[
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true,
true
] | PuRuW | PuRuW | ABC | [
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] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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94,
44,
74
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[
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] | [
true,
true,
true
] | PdPtRh | PdPtRh | ABC | [
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] | [
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78,
45
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true,
true,
true
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0.3333333333333333,
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45
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true,
true,
true
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0.5,
0.25,
0.25
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61,
24,
24,
42
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true,
true,
true
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0.5,
0.25,
0.25
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3,
3,
21,
52
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true,
true,
true
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0.25,
0.5,
0.25
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69,
94,
94
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true,
true,
true
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0.25,
0.5,
0.25
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92,
24,
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75
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true,
true,
true
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0.25,
0.25,
0.5
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39,
39,
51,
42
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] | [
true,
true,
true
] | AcK2Th | AcK2Th | A2BC | [
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0.25,
0.5,
0.25
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19,
19,
89,
90
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] | [
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true,
true
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51
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[
3.5596800000000006,
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3.5596800000000006
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] | [
true,
true,
true
] | PbSrTa2 | PbSrTa2 | A2BC | [
"Pb",
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0.25,
0.25,
0.5
] | [
38,
73,
73,
82
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[
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true,
true,
true
] | HoPaV | HoPaV | ABC | [
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0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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91,
23
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[
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true,
true,
true
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0.5,
0.25,
0.25
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73,
47,
47,
51
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[
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true,
true,
true
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] | [
0.25,
0.5,
0.25
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92,
91,
78,
78
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[
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] | [
true,
true,
true
] | AsGaLi | AsGaLi | ABC | [
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] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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3,
31,
33
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[
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true,
true,
true
] | Cu2Na2O6 | CuNaO3 | A3BC | [
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] | [
0.2,
0.2,
0.6
] | [
11,
11,
29,
29,
8,
8,
8,
8,
8,
8
] | 10 | 3 | 0 | [
0,
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[
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] | [
true,
true,
true
] | AsIrLa2 | AsIrLa2 | A2BC | [
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] | [
0.25,
0.25,
0.5
] | [
57,
57,
33,
77
] | 4 | 3 | 0 | [
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[
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] | [
true,
true,
true
] | BeRhZr2 | BeRhZr2 | A2BC | [
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] | [
0.25,
0.25,
0.5
] | [
40,
40,
4,
45
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] | [
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[
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4.0295535000000005,
4.0295535000000005
]
] | [
true,
true,
true
] | AgMnNi | AgMnNi | ABC | [
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"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
25,
28,
47
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0
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[
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true,
true
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[
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true,
true
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0.25,
0.5,
0.25
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57,
40,
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true,
true
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0.5
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38,
90
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true,
true
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0.5,
0.25
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56,
51,
78,
78
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true,
true
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0.5,
0.25,
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92,
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[
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] | [
true,
true,
true
] | RuTbTi | RuTbTi | ABC | [
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0.3333333333333333,
0.3333333333333333
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65,
22,
44
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true,
true,
true
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26,
78
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true,
true
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0.25,
0.5
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20,
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] | [
true,
true,
true
] | AuOsRb2 | AuOsRb2 | A2BC | [
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0.25,
0.25,
0.5
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37,
37,
76,
79
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PO_1002152073285724565673852 | 10021520732857245656738524666774610752232163242053328230027162013708908163237946579949566984611417960368839873444416917103520891542147452527424499552946113 | 2025-04-16T21:28:46 | DS_u8strp7hm0cy_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | null | null | null | null | null | CO_5743886844675175534355328 | 5743886844675175534355328736577309756728986584107019214583139519083901793846429841464383825778994436400832637180238203934567103526915808456338788342534213 | 11462580183949244984817701203423432276141998751469853037735992411039623040531513801838111317633602022971884546780478985210363049931144636988642906827757543 | [
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[
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true,
true,
true
] | BeCrNp | BeCrNp | ABC | [
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0.3333333333333333,
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93,
4,
24
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[
0.05213000000000... | [
true,
true,
true
] | Nd2O3 | Nd2O3 | A3B2 | [
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] | [
0.4,
0.6
] | [
60,
60,
8,
8,
8
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0,
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0
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true,
true,
true
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] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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61,
69,
48
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[
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true,
true,
true
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0.25,
0.5,
0.25
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20,
62,
49,
49
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true,
true,
true
] | Ba2PaTa | Ba2PaTa | A2BC | [
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0.5,
0.25,
0.25
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56,
56,
91,
73
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[
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] | [
true,
true,
true
] | LaMgTc | LaMgTc | ABC | [
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] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
57,
12,
43
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] | [
true,
true,
true
] | Al2HfPb | Al2HfPb | A2BC | [
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0.5,
0.25,
0.25
] | [
72,
13,
13,
82
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true,
true,
true
] | CsCuIr2 | CsCuIr2 | A2BC | [
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] | [
0.25,
0.25,
0.5
] | [
55,
29,
77,
77
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[
0,
0,
0
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[
4.707499999999999,
4.707499999999999,
4.707499999999999
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] | [
true,
true,
true
] | FeLaV | FeLaV | ABC | [
"Fe",
"La",
"V"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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57,
23,
26
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0,
0,
0
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PO_1002141389970898504395280 | 10021413899708985043952800768520702258214146819627532762599641955499612135232639607741964749810128837344963831227079479350813659727038396316361618446098097 | 2025-04-16T16:09:21 | DS_u8strp7hm0cy_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | null | null | null | null | null | CO_1097860357806383225451516 | 10978603578063832254515167409640057036087339076386282156892340604994450202510619622577510312371694661653874730649319626537192067492354035743225074138266059 | 3942843474342404091058870618319804729855786404411715245915344339943367741169399550962455540107158690592411135773557953180671063592077669234093840419047238 | [
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[
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1.95023
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[
5.85069,
5.85069,
5.85069
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] | [
true,
true,
true
] | BaNdSi | BaNdSi | ABC | [
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] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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56,
60,
14
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0
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0,
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[
3.1292000000000018,
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] | [
true,
true,
true
] | AuGeTc2 | AuGeTc2 | A2BC | [
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] | [
0.25,
0.25,
0.5
] | [
43,
43,
32,
79
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[
6.590067,
6.590067,
6.590067
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[
0,
0,
0
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] | [
true,
true,
true
] | CsTmZr | CsTmZr | ABC | [
"Cs",
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"Zr"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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55,
69,
40
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0,
0,
0
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0,
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0
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] | [
true,
true,
true
] | MnTbU2 | MnTbU2 | A2BC | [
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] | [
0.25,
0.25,
0.5
] | [
65,
92,
92,
25
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[
4.71879,
4.71879,
4.71879
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[
0,
0,
0
]
] | [
true,
true,
true
] | BeGdV | BeGdV | ABC | [
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"Gd",
"V"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
64,
4,
23
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0,
0,
0
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[
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2.142179,
2.142179
],
[
6.426537,
6.426537,
6.426537
]
] | [
true,
true,
true
] | AuCsSc | AuCsSc | ABC | [
"Au",
"Cs",
"Sc"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
55,
21,
79
] | 3 | 3 | 0 | [
0,
0,
0
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[
4.6623100000000015,
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4.6623100000000015
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] | [
true,
true,
true
] | As2CuTc | As2CuTc | A2BC | [
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] | [
0.5,
0.25,
0.25
] | [
29,
43,
33,
33
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0,
0,
0
] | [
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0
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[
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5.232666000000001,
5.232666000000001
]
] | [
true,
true,
true
] | SnTbTi | SnTbTi | ABC | [
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"Ti"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
65,
22,
50
] | 3 | 3 | 0 | [
0,
0,
0
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true
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30
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true,
true
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true,
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true,
true,
true
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26,
78
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true,
true
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0.5
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7,
7
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true,
true
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51
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[
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true,
true,
true
] | PdRuY | PdRuY | ABC | [
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46,
44
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true,
true
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true,
true
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93
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true,
true
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82
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true,
true
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33,
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true,
true,
true
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0.5,
0.5
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90
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true,
true
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0.25,
0.5
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83,
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true,
true
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0.5
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33
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78
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[
0,
0,
0
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[
3.569480000000002,
3.569480000000002,
3.569480000000002
]
] | [
true,
true,
true
] | OsThTl2 | OsThTl2 | A2BC | [
"Os",
"Th",
"Tl"
] | [
0.25,
0.25,
0.5
] | [
90,
81,
81,
76
] | 4 | 3 | 0 | [
0,
0,
0
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PO_1002365445222298098073642 | 10023654452222980980736424061266304461324226172094284211639892271625809080242021031573000542085192931770713141212306662986971352104442681587557371506040617 | 2025-04-16T16:07:22 | DS_u8strp7hm0cy_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | 2.54237 | null | null | null | null | null | CO_8066909593572136631758104 | 806690959357213663175810468992858210226756374131729429621187778868931730366774518949951000304552609949795208924482329089046329354197255591371194553266422 | 320658862430692391097302839279600012179348913793267297477541801233923005826070709115142716866407571106043740502680326480726949067098563280611210978598817 | [
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[
5.270830000000002,
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5.270830000000002
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] | [
true,
true,
true
] | MnSb2Sn | MnSb2Sn | A2BC | [
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] | [
0.25,
0.5,
0.25
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25,
50,
51,
51
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[
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5.5155285,
5.515528500000002
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[
0,
0,
0
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] | [
true,
true,
true
] | EuLaTa | EuLaTa | ABC | [
"Eu",
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] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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57,
63,
73
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0,
0,
0
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[
4.882069999999999,
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4.88207
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] | [
true,
true,
true
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] | [
0.25,
0.5,
0.25
] | [
62,
75,
75,
77
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5.403500000000001,
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] | [
true,
true,
true
] | ReTm2Y | ReTm2Y | A2BC | [
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0.25,
0.5,
0.25
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39,
69,
69,
75
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5.601810000000003
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0,
0,
0
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] | [
true,
true,
true
] | BiKSc | BiKSc | ABC | [
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] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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19,
21,
83
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0,
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0
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[
4.739959999999999,
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4.739959999999999
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] | [
true,
true,
true
] | AsMoYb | AsMoYb | ABC | [
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] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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70,
42,
33
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0
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[
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true,
true,
true
] | GeLi3MnO6 | GeLi3MnO6 | A6B3CD | [
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"O"
] | [
0.09090909090909091,
0.2727272727272727,
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3,
3,
3,
25,
32,
8,
8,
8,
8,
8,
8
] | 11 | 4 | 0 | [
0,
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] | [
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[
4.41432,
4.41432,
4.41432
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[
0,
0,
0
]
] | [
true,
true,
true
] | MnMoPt | MnMoPt | ABC | [
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"Pt"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
25,
42,
78
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] | [
"CFID_OQMD_460k_421955"
] | null | data/MD/2242/MD_7500240424306317537592242.json | data/MD/3015/MD_4554774882188267318473015.json | null | {"desc": [5307.433333333333, 3781.5752166666666, 10.608666666666666, -106.714015, 0.0, 107.49226499999999, 5.0, 1025.67513025, 0.4449946673960566, -2141.949425287356, 13.498333333333333, 2.07796, 88.00666666666666, 0.0, -62.749425287356324, 81.31029996515609, 2.920666666666667, 3789.94, 0.0, 197.5, 401.1333333333334, 1... | {"input": {"ediff": {"value": 0.001, "units": "eV/atom"}, "ediffg": {"value": 0.01, "units": "eV/atom"}, "encut": {"value": 520, "units": "eV"}, "ibrion": 1, "ismear": {"relaxation": -1, "static": -5}, "kpoint-scheme": "gamma-centered", "sigma": 0.2}, "hash": "75002404243063175375922425692039218076309306815206854843483... |
PO_1002330190025252947144635 | 10023301900252529471446356636864685450579775192605585795248872648310714436783373752466093452307071145908943360100234101922607139342192185403855894475714183 | 2025-04-16T16:48:30 | DS_u8strp7hm0cy_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | -3.060371 | null | null | null | null | null | CO_4315812927414882800741712 | 4315812927414882800741712180723082888927528262633410344788288412022942947986186108251193437512588029769713563713868102903267021364023014913011994777459650 | 8414866297351051601387619506179633354490254865997265203208420396281851634937037129397425750991048424775736240291618058796248572952299401896969281886334634 | [
[
0,
3.276582,
3.276582
],
[
3.276582,
0,
3.276582
],
[
3.276582,
3.276582,
0
]
] | [
[
1.638299999999997,
1.638299999999997,
1.638299999999997
],
[
0,
0,
0
],
[
3.2765800000000027,
3.2765800000000027,
3.2765800000000027
],
[
4.914879999999999,
4.914879999999999,
4.914879999999999
]
] | [
true,
true,
true
] | ErPd2Zn | ErPd2Zn | A2BC | [
"Er",
"Pd",
"Zn"
] | [
0.25,
0.5,
0.25
] | [
68,
30,
46,
46
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"CFID_OQMD_460k_185053"
] | null | data/MD/2242/MD_7500240424306317537592242.json | data/MD/3475/MD_6682450174824175484843475.json | null | {"desc": [3873.383333333333, 2519.1456933333334, 3.9813333333333336, -100.96933333333334, 0.0, 105.08306699999999, 5.666666666666667, 1532.5675933333332, 0.3277777777777778, -1429.9099999999999, 18.099166666681665, 0.6004666666666667, 39.61333333333333, 0.6666666666666666, -58.0, 50.43175, 2.042333333333333, 2531.06, 0... | {"input": {"ediff": {"value": 0.001, "units": "eV/atom"}, "ediffg": {"value": 0.01, "units": "eV/atom"}, "encut": {"value": 520, "units": "eV"}, "ibrion": 1, "ismear": {"relaxation": -1, "static": -5}, "kpoint-scheme": "gamma-centered", "sigma": 0.2}, "hash": "75002404243063175375922425692039218076309306815206854843483... |
PO_1002303891496132808151708 | 10023038914961328081517083228251801426444706542136264703017531193350110340166091610895857042969922641115793565726617489233511133158521037525288555108205815 | 2025-04-16T16:07:32 | DS_u8strp7hm0cy_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | 1.655117 | null | null | null | null | null | CO_7113125108523785958255755 | 7113125108523785958255755005783386663684695021609417599478536530802693729153743484659302368047730815894000318292993385891972156120301179704655128876337289 | 10012340517535749711762297635363338884337609288667203728468438881945340499806885071904407431198117435974038068451549378120146846020418825602772513637175701 | [
[
0,
3.401157,
3.401157
],
[
3.401157,
0,
3.401157
],
[
3.401157,
3.401157,
0
]
] | [
[
3.4011600000000004,
3.4011600000000004,
3.4011600000000004
],
[
0,
0,
0
],
[
1.7005800000000002,
1.7005800000000002,
1.7005800000000002
],
[
5.101740000000001,
5.101740000000001,
5.101740000000001
]
] | [
true,
true,
true
] | Bi2CoCu | Bi2CoCu | A2BC | [
"Bi",
"Co",
"Cu"
] | [
0.5,
0.25,
0.25
] | [
27,
29,
83,
83
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"CFID_OQMD_460k_349916"
] | null | data/MD/2242/MD_7500240424306317537592242.json | data/MD/1209/MD_9163647883751786670031209.json | null | {"desc": [3859.7333333333336, 2745.80302, 8.804000000000002, -98.789865, 0.0, 102.85556833333332, 4.666666666666667, 1766.0895982166667, 0.25833333333333336, -1213.7233333333334, 6.355833333333334, 1.7631333333333334, 55.57133333333334, 0.0, -159.66666666666666, 29.708141666666666, 2.844333333333333, 2757.3633333333332... | {"input": {"ediff": {"value": 0.001, "units": "eV/atom"}, "ediffg": {"value": 0.01, "units": "eV/atom"}, "encut": {"value": 520, "units": "eV"}, "ibrion": 1, "ismear": {"relaxation": -1, "static": -5}, "kpoint-scheme": "gamma-centered", "sigma": 0.2}, "hash": "75002404243063175375922425692039218076309306815206854843483... |
PO_1002386072926190723822839 | 10023860729261907238228395911176789081476375770947984625381169736905553961876754762307368045926164460882315448340235038675931362586471621756297990149809082 | 2025-04-16T18:31:36 | DS_u8strp7hm0cy_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | 5.276193 | null | null | null | null | null | CO_9897944148406659025406536 | 989794414840665902540653639107222861888090629382624003141602799212070696221391407071807869615171752058372883980682785357502171869643330736246288702738187 | 2698832724606698205696798193497209987435478735693089048489723628410560791620197114451364064164056065110569635595099560042055493677060624583140672292094143 | [
[
0,
3.132791162,
3.132791162
],
[
3.132791162,
0,
3.132791162
],
[
3.132791162,
3.132791162,
0
]
] | [
[
1.566400000000002,
1.566400000000002,
1.566400000000002
],
[
0,
0,
0
],
[
4.69919,
4.699189999999998,
4.699190000000001
]
] | [
true,
true,
true
] | GaNaRe | GaNaRe | ABC | [
"Ga",
"Na",
"Re"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
11,
31,
75
] | 3 | 3 | 0 | [
0,
0,
0
] | [
"CFID_OQMD_460k_379125"
] | null | data/MD/2242/MD_7500240424306317537592242.json | data/MD/9348/MD_3161004965971415772109348.json | null | {"desc": [4408.016666666666, 3167.474216666667, 3.173666666666667, -78.15992309333332, 0.0, 86.64929076, 4.333333333333333, 1006.4073778261333, 0.169376026272578, -1367.9266666666665, 22.349666666666668, 0.42987666666666663, 67.60666666666667, 0.0, -62.666666666666664, 28.385581280788177, 1.8673333333333335, 3182.14666... | {"input": {"ediff": {"value": 0.001, "units": "eV/atom"}, "ediffg": {"value": 0.01, "units": "eV/atom"}, "encut": {"value": 520, "units": "eV"}, "ibrion": 1, "ismear": {"relaxation": -1, "static": -5}, "kpoint-scheme": "gamma-centered", "sigma": 0.2}, "hash": "75002404243063175375922425692039218076309306815206854843483... |
PO_1002334072003398815723139 | 10023340720033988157231395642138658849175613845875073633425062141748497853311698577419409743523477741328361738139476845425096275766623886590715469431786913 | 2025-04-16T18:27:49 | DS_u8strp7hm0cy_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | null | null | null | null | null | CO_1029678675592222240363906 | 10296786755922222403639066956683038509825377647619307243792531904588446567275006758106245158580521743500602429066181745082899628108167550028240630061615873 | 1744197309060836933011506940676934332761170617872068740165907418860817078721805696630586042557695159300008684356368483718981841785342786755767280899470437 | [
[
0,
3.477819,
3.477819
],
[
3.477819,
0,
3.477819
],
[
3.477819,
3.477819,
0
]
] | [
[
1.7389095,
1.7389095,
1.7389095
],
[
5.2167285,
5.2167285,
5.2167285
],
[
0,
0,
0
]
] | [
true,
true,
true
] | CrLaSn | CrLaSn | ABC | [
"Cr",
"La",
"Sn"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
57,
24,
50
] | 3 | 3 | 0 | [
0,
0,
0
] | [
"CFID_OQMD_460k_217913"
] | null | data/MD/2242/MD_7500240424306317537592242.json | data/MD/1547/MD_7437278411955996319141547.json | null | {"desc": [5196.4, 3187.447833333333, 5.851666666666667, -87.90052333333331, 0.0, 96.64141333333333, 5.666666666666667, 1806.6037254333332, 0.3680289224906564, -1283.6933333333334, 29.040666666666667, 1.23282, 47.88666666666666, 0.0, -49.0, 40.83307586453982, 2.3053333333333335, 3202.6366666666668, 0.0, 58.1666666666666... | {"input": {"ediff": {"value": 0.001, "units": "eV/atom"}, "ediffg": {"value": 0.01, "units": "eV/atom"}, "encut": {"value": 520, "units": "eV"}, "ibrion": 1, "ismear": {"relaxation": -1, "static": -5}, "kpoint-scheme": "gamma-centered", "sigma": 0.2}, "hash": "75002404243063175375922425692039218076309306815206854843483... |
PO_1002479044781114352405725 | 10024790447811143524057253278913599421288604415193999413471873856490291927245460442463364458055371647365080666551790931949184253231516365248075481362912664 | 2025-04-16T16:07:34 | DS_u8strp7hm0cy_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | null | null | null | null | null | CO_5366031539312237416048848 | 5366031539312237416048848236600864133786568275686992482507521171225925778741219344342186963493147566203851637845542340263755307761216765268501025436768418 | 1220481686908243498814987480093854507808476829941977179832273591728474356214543834625728692543803802130336748559899197971485649114864656077562365828624836 | [
[
0,
3.27987,
3.27987
],
[
3.27987,
0,
3.27987
],
[
3.27987,
3.27987,
0
]
] | [
[
1.639935,
1.639935,
1.639935
],
[
0,
0,
0
],
[
4.919805,
4.919805,
4.919805
]
] | [
true,
true,
true
] | PdTbZr | PdTbZr | ABC | [
"Pd",
"Tb",
"Zr"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
65,
40,
46
] | 3 | 3 | 0 | [
0,
0,
0
] | [
"CFID_OQMD_460k_291660"
] | null | data/MD/2242/MD_7500240424306317537592242.json | data/MD/9349/MD_6506581587951612448139349.json | null | {"desc": [5972.583333333333, 3807.159633333333, 5.792000000000001, -104.89645, 0.0, 111.91158333333334, 6.0, 1752.3916450000004, 0.5931049626701801, -1849.6833333333334, 26.363333333333333, 0.5760100000000001, 26.77333333333333, 1.6666666666666667, -23.333333333333332, 88.66741051822574, 1.6593333333333333, 3820.959999... | {"input": {"ediff": {"value": 0.001, "units": "eV/atom"}, "ediffg": {"value": 0.01, "units": "eV/atom"}, "encut": {"value": 520, "units": "eV"}, "ibrion": 1, "ismear": {"relaxation": -1, "static": -5}, "kpoint-scheme": "gamma-centered", "sigma": 0.2}, "hash": "75002404243063175375922425692039218076309306815206854843483... |
PO_1002422323212357978606856 | 10024223232123579786068561506147904255887719950228967165220597696513637019170327584053837350070708108327261120206447875098162845389706896531430693350759381 | 2025-04-16T17:02:50 | DS_u8strp7hm0cy_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | null | null | null | null | null | CO_8332451664259030855271835 | 8332451664259030855271835897857295185703977544168656683026025679168688518369954170825743265402089220701819078771871081493750573113194195081495480699208943 | 10003291203580716377995166935839025509883391780060429536576135718172206155905583372788941205835163670755192555236736617537867739785157450818358748454552048 | [
[
0,
3.630768,
3.630768
],
[
3.630768,
0,
3.630768
],
[
3.630768,
3.630768,
0
]
] | [
[
1.815384,
1.815384,
1.815384
],
[
0,
0,
0
],
[
5.446152000000001,
5.446152000000001,
5.446152000000001
]
] | [
true,
true,
true
] | CeHfPr | CeHfPr | ABC | [
"Ce",
"Hf",
"Pr"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
58,
59,
72
] | 3 | 3 | 0 | [
0,
0,
0
] | [
"CFID_OQMD_460k_196858"
] | null | data/MD/2242/MD_7500240424306317537592242.json | data/MD/4675/MD_7078120141449678567694675.json | null | {"desc": [6956.8, 4024.131833333333, 4.0, -134.86121666666668, 0.0, 147.22562666666667, 7.333333333333333, 2742.9282533333335, 0.8452417148069323, -1582.0, 44.01333333333334, 0.375, 35.742, 8.0, -3.6666666666666665, 99.6568359177055, 1.5166666666666666, 4042.31, 0.0, 41.699999999999996, 102.39999999999999, 45.333333333... | {"input": {"ediff": {"value": 0.001, "units": "eV/atom"}, "ediffg": {"value": 0.01, "units": "eV/atom"}, "encut": {"value": 520, "units": "eV"}, "ibrion": 1, "ismear": {"relaxation": -1, "static": -5}, "kpoint-scheme": "gamma-centered", "sigma": 0.2}, "hash": "75002404243063175375922425692039218076309306815206854843483... |
PO_1002468792813035677073008 | 10024687928130356770730083332727939509899090801568234675396314738472863824093082122312395942775314561876581381559250153810640931952533371173958913614280770 | 2025-04-17T17:35:57 | DS_u8strp7hm0cy_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | -0.967808 | null | null | null | null | null | CO_1314947716075058157002838 | 13149477160750581570028383376168745463454244389348976955078743534336114621776150644020735568665806740626779534939730097281129119798611615033437766244917589 | 2709032181480996797947017449551789973513092602924093018911043421839272077626852593123348707513694342395055903120997676767683023773852343700520758044882329 | [
[
0,
3.171258,
3.171258
],
[
3.171258,
0,
3.171258
],
[
3.171258,
3.171258,
0
]
] | [
[
1.5856300000000028,
1.5856300000000028,
1.5856300000000028
],
[
0,
0,
0
],
[
3.1712599999999997,
3.1712599999999997,
3.1712599999999997
],
[
4.756879999999998,
4.756879999999998,
4.756879999999998
]
] | [
true,
true,
true
] | AuMg2Ru | AuMg2Ru | A2BC | [
"Au",
"Mg",
"Ru"
] | [
0.25,
0.5,
0.25
] | [
12,
12,
44,
79
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"CFID_OQMD_460k_78702"
] | null | data/MD/2242/MD_7500240424306317537592242.json | data/MD/1564/MD_1015625314521079928191564.json | null | {"desc": [4006.183333333334, 2971.8654, 12.626333333333335, -96.65385633333331, 0.0, 99.36976800000001, 4.666666666666667, 1059.0135231633333, 0.06805555555555555, -1610.7766666666666, 12.15333333335, 2.6292400000000002, 77.762, 0.0, -188.33333333333334, 10.557635416666669, 3.097, 2982.4600000000005, 0.0, 112.533333333... | {"input": {"ediff": {"value": 0.001, "units": "eV/atom"}, "ediffg": {"value": 0.01, "units": "eV/atom"}, "encut": {"value": 520, "units": "eV"}, "ibrion": 1, "ismear": {"relaxation": -1, "static": -5}, "kpoint-scheme": "gamma-centered", "sigma": 0.2}, "hash": "75002404243063175375922425692039218076309306815206854843483... |
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