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true,
true
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23
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true,
true
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89,
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42
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true,
true,
true
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30,
49
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true,
true
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0.2,
0.4,
0.4
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48,
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true,
true,
true
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81,
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] | [
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true,
true
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0.25,
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] | [
true,
true,
true
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72,
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[
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] | [
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true,
true
] | CdReTm | CdReTm | ABC | [
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48,
75
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[
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true,
true,
true
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0.3333333333333333,
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0.3333333333333333
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94,
91,
47
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true,
true
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0.75
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55,
55,
12,
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true,
true
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true,
true,
true
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4,
41
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[
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true,
true,
true
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[
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true,
true,
true
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0.3333333333333333,
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40
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[
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] | [
true,
true,
true
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0.3333333333333333,
0.3333333333333333
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11,
21,
48
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[
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true,
true,
true
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0.25,
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58,
22,
24
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[
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] | [
true,
true,
true
] | ErHfW2 | ErHfW2 | A2BC | [
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0.25,
0.25,
0.5
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72,
74,
74
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true
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33
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true,
true
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12,
32
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true
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62,
82,
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true,
true
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true,
true
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61,
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74
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[
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true,
true,
true
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61,
79
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[
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true,
true
] | MgSmTe | MgSmTe | ABC | [
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] | [
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62,
12,
52
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[
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] | [
true,
true,
true
] | NbPbTh | NbPbTh | ABC | [
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90,
41,
82
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[
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0,
0
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] | [
true,
true,
true
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"Cs",
"Ti",
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] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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55,
70,
22
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[
5.15734,
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true,
true,
true
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0.25,
0.5,
0.25
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63,
63,
92,
27
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[
2.9857199999999997,
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] | [
true,
true,
true
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0.25,
0.25,
0.5
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22,
22,
5,
76
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[
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] | [
true,
true,
true
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] | [
0.25,
0.5,
0.25
] | [
72,
23,
76,
76
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true,
true,
true
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0.5,
0.25,
0.25
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93,
26,
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45
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[
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] | [
true,
true,
true
] | BaBiW2 | BaBiW2 | A2BC | [
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] | [
0.25,
0.25,
0.5
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56,
83,
74,
74
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[
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] | [
true,
true,
true
] | HoMgRh2 | HoMgRh2 | A2BC | [
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] | [
0.25,
0.25,
0.5
] | [
67,
12,
45,
45
] | 4 | 3 | 0 | [
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0
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] | [
true,
true,
true
] | Pr3Sm | Pr3Sm | A3B | [
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] | [
0.75,
0.25
] | [
59,
59,
59,
62
] | 4 | 2 | 0 | [
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] | [
true,
true,
true
] | HgZn2Zr | HgZn2Zr | A2BC | [
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] | [
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0.5,
0.25
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40,
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80
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true
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44
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true
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true,
true
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0.3333333333333333
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true,
true
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94,
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true,
true
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60
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true,
true
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true
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true
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true,
true
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true,
true
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true,
true
] | AuBiPm | AuBiPm | ABC | [
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PO_1001740029282781151439369 | 10017400292827811514393696459590916816714101180463271676158975309105329758366230529756915027366917130628952332122995343044099648487632481231297257819234657 | 2025-04-16T20:35:09 | DS_u8strp7hm0cy_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | -7.1721 | null | null | null | null | null | CO_1037701905061497403506210 | 1037701905061497403506210479792510710679889066949935831881943396420801241356945055400318839386449356072765488268456985072437038472978387147516143891630943 | 9262222653615150443725970044644218464682421055952560514855911670339893369398859625104637395508338811577641672930144951617910127697661101446180454631455031 | [
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[
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true,
true,
true
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0
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true,
true,
true
] | GeLiRh2 | GeLiRh2 | A2BC | [
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0.25,
0.25,
0.5
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3,
32,
45,
45
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true,
true,
true
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0.25,
0.5,
0.25
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91,
91,
80,
74
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true,
true,
true
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] | [
0.25,
0.25,
0.5
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58,
92,
92,
13
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[
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[
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] | [
true,
true,
true
] | NdPt2V | NdPt2V | A2BC | [
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"Pt",
"V"
] | [
0.25,
0.5,
0.25
] | [
60,
23,
78,
78
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[
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] | [
true,
true,
true
] | ReThTm2 | ReThTm2 | A2BC | [
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] | [
0.25,
0.25,
0.5
] | [
69,
69,
90,
75
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0
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[
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] | [
true,
true,
true
] | CaPr2V | CaPr2V | A2BC | [
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] | [
0.25,
0.5,
0.25
] | [
20,
59,
59,
23
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[
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[
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0,
4.417810000000001... | [
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true,
true
] | LiO3Ta | LiO3Ta | A3BC | [
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] | [
0.2,
0.6,
0.2
] | [
3,
73,
8,
8,
8
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true
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true,
true
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0.5,
0.25,
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63,
63,
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14
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true,
true
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true
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0.75
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67,
67,
13
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true,
true
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0.25,
0.25
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63,
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73
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[
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true,
true
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24,
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true,
true
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0.5
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true,
true
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92,
77
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true,
true
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0.3333333333333333,
0.3333333333333333
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30,
29
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true
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true,
true
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56,
70,
50
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[
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true,
true,
true
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0.3333333333333333
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92,
81,
76
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true,
true
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56,
56,
74,
74,
8,
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true,
true,
true
] | AcBaCd | AcBaCd | ABC | [
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56,
89,
48
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] | [
true,
true,
true
] | BRuYb | BRuYb | ABC | [
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] | [
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70,
5,
44
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[
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0,
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[
3.529170835,
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0
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[
0,
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0
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[
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1.764590000000001,
1.7645900000000012
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[
5.2937600000000025,
5.293759999999999,
5.29376
]
] | [
true,
true,
true
] | AcDyRe | AcDyRe | ABC | [
"Ac",
"Dy",
"Re"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
89,
66,
75
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0,
0,
0
] | [
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PO_1001778530773069478630238 | 10017785307730694786302386634051600355216183335819354670250006780235439060698856488427560783611484214951780445435012655836528727208235007804396304678858652 | 2025-04-16T21:52:07 | DS_u8strp7hm0cy_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | null | null | null | null | null | CO_9960644923964373428521480 | 9960644923964373428521480627532269496264184801328620766084174538622123298411018253350152463176969917409111908510949262639987910255588467130036491733350638 | 4488444174620462212828892776796256655390551737041471354981898303869550108147485330919949723572007561218419974508123198905828978943678379578886380790269680 | [
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[
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5.112161999999999,
5.112161999999999
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[
0,
0,
0
]
] | [
true,
true,
true
] | HgSbZn | HgSbZn | ABC | [
"Hg",
"Sb",
"Zn"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
30,
80,
51
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0,
0,
0
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PO_1001744833655866487197259 | 10017448336558664871972590779704877273577430514640996035211616586515179500232775727504426432505029257417063607820176016439255871291758735692911378504753633 | 2025-04-16T21:51:46 | DS_u8strp7hm0cy_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | null | null | null | null | null | CO_8877245454247927897397347 | 8877245454247927897397347562377786854519980383197470267443648995721721141143311766992350941558642537533585375560710676086738109400676750085924296357749325 | 3229486105989584409225415112101744703737737361048007062609423299497669940719884672349490340090372047808298184916112396492633220182819304475829774808247511 | [
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[
0,
0,
0
],
[
5.0876145,
5.0876145,
5.0876145
]
] | [
true,
true,
true
] | IrSbTb | IrSbTb | ABC | [
"Ir",
"Sb",
"Tb"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
65,
51,
77
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0,
0,
0
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PO_1001786824903132670223563 | 10017868249031326702235635500358041500210795502486716591847159398486884242772769508144840766258868841960254068425580883416083725875543954561516310850162952 | 2025-04-16T19:05:49 | DS_u8strp7hm0cy_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | null | null | null | null | null | CO_2150232978705018454666666 | 2150232978705018454666666020330760791624118393255149842233848402757110756736991584505969378921312548227648037929749218852255076268184119242136755263085640 | 10376680597448871921759228631744854975729054142541318857320401736320914404229406071184409339336558092227598339764082231299854024260050044434946448060455764 | [
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[
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0,
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[
1.305839,
1.305839,
1.305839
],
[
3.917517,
3.917517,
3.917517
]
] | [
true,
true,
true
] | MnNiOs | MnNiOs | ABC | [
"Mn",
"Ni",
"Os"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
25,
28,
76
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0,
0,
0
] | [
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PO_1001760915908567743729207 | 10017609159085677437292078347684870160167295698890342035292091436546978551283518423812625899359763174081525251632696211201592792088508549722307929476726692 | 2025-04-16T21:29:37 | DS_u8strp7hm0cy_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | 3.635811 | null | null | null | null | null | CO_9640644027642360933121259 | 9640644027642360933121259559615286806881560196739336316759071021363332945812021926346461077803864172613919374678703372127138733095152891735329748423413218 | 1571307513473583086393787190154805903312879415642163160742183192591310483127602495825141322349877801638612513018597002584752608284405127781270539326628257 | [
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[
2.162957,
2.162957,
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] | [
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0,
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0
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[
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[
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[
-3.32405158122126e-17,
3.32405158122126e-17,
4.925889999999995
]
] | [
true,
true,
true
] | CSm3 | CSm3 | A3B | [
"C",
"Sm"
] | [
0.25,
0.75
] | [
62,
62,
62,
6
] | 4 | 2 | 0 | [
0,
0,
0
] | [
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PO_1001739083993631723075973 | 10017390839936317230759739694296394855006866555191444522984770940572273855972569813775989752958602920394386535306569847687968406794322647554091387757068520 | 2025-04-16T20:31:48 | DS_u8strp7hm0cy_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | -3.460051 | null | null | null | null | null | CO_8081761530686058703467348 | 8081761530686058703467348583309683458183585390770772154605284324168554462006950143634300210589550979591603112750488147380632785761494974458213167864585815 | 12323591264496570193352064056957529394371940038196562696719163152934837896957661146202863732782427840710737425832980037819207134193249065867373631001538978 | [
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[
3.325571,
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[
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[
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3.325570000000002
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[
4.988359999999999,
4.988359999999999,
4.988359999999999
]
] | [
true,
true,
true
] | GdRh2Sc | GdRh2Sc | A2BC | [
"Gd",
"Rh",
"Sc"
] | [
0.25,
0.5,
0.25
] | [
64,
21,
45,
45
] | 4 | 3 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/2242/MD_7500240424306317537592242.json | data/MD/1786/MD_9119202812592512316031786.json | null | {"desc": [5554.333333333333, 3531.5012, 5.051666666666667, -87.31047066666666, 0.0, 94.98040733333333, 5.666666666666667, 1551.8904066666664, 0.28613636363636363, -1871.0, 27.463333333333335, 1.1157733333333333, 62.39766666666666, 2.3333333333333335, -51.333333333333336, 90.79308080808083, 2.206, 3545.726666666667, 0.0... | {"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_1001726983499226717533052 | 10017269834992267175330528931897296522770767400822879563206825274228541929610353424710475882338289519419786510099519283981699950480450840365177757293077317 | 2025-04-16T16:50:24 | DS_u8strp7hm0cy_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | 5.013535 | null | null | null | null | null | CO_9418922133440065456286002 | 9418922133440065456286002409719030116059790869209139576130030296515245746847376565355553888397604674399762541682644027659816163382610500762994663981489964 | 5526137279457002590412648999638665497329203172937042535764999385719968137744047368223719811207570355076601385668925391029282794879900502961399566049918944 | [
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[
3.24593403,
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0
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[
4.8689,
4.8689,
4.8689
],
[
0,
0,
0
]
] | [
true,
true,
true
] | MnReSm | MnReSm | ABC | [
"Mn",
"Re",
"Sm"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
62,
25,
75
] | 3 | 3 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/2242/MD_7500240424306317537592242.json | data/MD/9762/MD_1125618561109849503819762.json | null | {"desc": [5010.450000000001, 3426.5187, 2.58, -118.43834833333334, 0.0, 123.53126833333333, 6.0, 1685.9271502500003, 0.7564839375184201, -2096.816091954023, 26.511666666666667, 0.28683333333333333, 94.58433333333335, 2.6666666666666665, -12.082758620689654, 123.42254273504274, 1.755, 3438.396666666666, 0.0, 150.8333333... | {"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_1001798901367170688750765 | 10017989013671706887507653786078800537048005381997379588281510013368635981795418979080172601426617411498916695770115325488610178037013518138938569244280226 | 2025-04-16T15:44:08 | DS_u8strp7hm0cy_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | 0.739406 | null | null | null | null | null | CO_2142705667126357296025183 | 2142705667126357296025183936141469655606734420715056345460299921545894758607492717475219443568686981318109784677817780000303564704308883384583026484478580 | 8721557351710270804923450170526086583630133740759514551250187125562038787764212849335821402862311955616788277738049485470765400843202060292684771381783563 | [
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] | [
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[
5.289629999999999,
5.289629999999999,
5.289629999999999
]
] | [
true,
true,
true
] | Er2ReSc | Er2ReSc | A2BC | [
"Er",
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"Sc"
] | [
0.5,
0.25,
0.25
] | [
68,
68,
21,
75
] | 4 | 3 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/2242/MD_7500240424306317537592242.json | data/MD/8566/MD_7330932110161148179588566.json | null | {"desc": [6128.233333333334, 4037.8936, 3.077, -118.70063733333332, 0.0, 125.97306733333333, 6.0, 1803.9112799999996, 0.5569444444444445, -2347.0, 27.100000000000005, 0.3805533333333333, 77.15333333333334, 0.6666666666666666, -15.0, 101.85694444444444, 1.7753333333333334, 4051.773333333333, 0.0, 95.03333333333332, 258.... | {"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_1001774697086120142807471 | 10017746970861201428074718465149151277547509908229704382242909744982617353912806033137658271827682963938045761436714192868843436466535171227302784092851174 | 2025-04-16T16:05:18 | DS_u8strp7hm0cy_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | 4.684824 | null | null | null | null | null | CO_6491560081106620342883308 | 6491560081106620342883308110327276899611832181368815867506877977534481369963942344275595564065857729177864918059982058163744892684783565716517368805168530 | 1635344649670478672410227018318356615288665040528891162805825050729163402732174446075375088285531714981367009345403518586272166641566621249182260543776510 | [
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[
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0
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] | [
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[
0,
0,
0
],
[
5.134259999999999,
5.134259999999999,
5.134259999999999
]
] | [
true,
true,
true
] | NaPmRe | NaPmRe | ABC | [
"Na",
"Pm",
"Re"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
11,
61,
75
] | 3 | 3 | 0 | [
0,
0,
0
] | [
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PO_1001770280945695655792118 | 1001770280945695655792118539229975581402024505000358378737639302291161065812740577130479105632732546652626266669420124425070197989911885964807060843687175 | 2025-04-17T18:06:06 | DS_u8strp7hm0cy_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | 3.985749 | null | null | null | null | null | CO_1133020012426648807093468 | 11330200124266488070934689283097406086569523867523244413916442749662547529458586842567108439644976111654476499239665512539874777821817688204561176908022162 | 2299200669103640706574533699507296544962391285306237476403725990333170043342110448090740294770184812439372118985956045633519402796846369188626459428056271 | [
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[
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[
2.021420000000002,
7.5375900000000025,
1.4161200000000014
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[
2.967770000000001,
8.973119999999998,
1... | [
true,
true,
true
] | B6Zn8 | B3Zn4 | A4B3 | [
"B",
"Zn"
] | [
0.42857142857142855,
0.5714285714285714
] | [
30,
30,
30,
30,
30,
30,
30,
30,
5,
5,
5,
5,
5,
5
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0,
0
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PO_1001786989207507690213359 | 10017869892075076902133594815216959871099343849650242178353757641332376195486070644047995521995627120027944715537901403990546789840243153287308194886916779 | 2025-04-17T17:56:16 | DS_u8strp7hm0cy_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | null | null | null | null | null | CO_4168787663725903815970860 | 4168787663725903815970860876523602631255167205381050756439346919785076893604079611437791392227244806019241547345567605334442268152782112136249102872179783 | 11905223070803796700008930823945995028564212306388054721744978646760967591741980845844960105180703110377243710664910280547839320464617163411115846587048551 | [
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[
3.103972,
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0
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[
1.551986,
1.551986,
1.551986
],
[
4.655958,
4.655958,
4.655958
]
] | [
true,
true,
true
] | GePdPu | GePdPu | ABC | [
"Ge",
"Pd",
"Pu"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
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94,
32,
46
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0,
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0
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PO_1001774120439325272389552 | 1001774120439325272389552822964447044481029152551106985148454061086453564331294023695322278830851470821570821108493170045011633083472938529922627813230954 | 2025-04-16T21:12:08 | DS_u8strp7hm0cy_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | null | null | null | null | null | CO_3461031992865452353696139 | 3461031992865452353696139005722320129537348802387558971713940277943908562106022698305581761349818744095960061640557841194888414026531733528967838410956707 | 11878995499486516909677530054381994516492906861091916366822146934970204290658131752304267039001953355455730316820497197173476521322998589039098783369313718 | [
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0,
3.649321
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[
3.649321,
3.649321,
0
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1.8246605
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[
0,
0,
0
],
[
5.4739815,
5.4739815,
5.4739815
]
] | [
true,
true,
true
] | AlAuBa | AlAuBa | ABC | [
"Al",
"Au",
"Ba"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
56,
13,
79
] | 3 | 3 | 0 | [
0,
0,
0
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] | null | data/MD/2242/MD_7500240424306317537592242.json | data/MD/9516/MD_6371698807936724948959516.json | null | {"desc": [4107.2, 2688.1012666666666, 11.077, -100.96836919999998, 0.0, 113.61738186666666, 5.0, 2507.0807918299997, 0.21470646178092986, -1078.9333333333334, 33.895, 2.155841666666667, 15.62, 0.0, -179.66666666666666, 21.235641523837668, 2.610833333333334, 2707.4566666666665, 0.0, 68.46666666666667, 91.46666666666665,... | {"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_1001793081150104087057377 | 10017930811501040870573776362362916436034133594066255668336386858769419709306737192490520031093076166427761248304279824967914046126528602109272916206579210 | 2025-04-16T18:04:40 | DS_u8strp7hm0cy_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | -15.417854 | null | null | null | null | null | CO_7077598200743945388611527 | 7077598200743945388611527995667229465563588073314121803076809974709260379586908227634239039646075382579214932101857009254229301850066430812229529294177747 | 194495544773746141577120919047854764787708922971422562556983549306425770381772020624301189282909574418574911773691555394222723237731236863748415241914266 | [
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[
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0,
2.120969999999999
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[
6.794479999999997,
0,
2.120969999999999
]... | [
true,
true,
true
] | Au2O5Pu2 | Au2O5Pu2 | A5B2C2 | [
"Au",
"O",
"Pu"
] | [
0.2222222222222222,
0.5555555555555556,
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94,
94,
79,
79,
8,
8,
8,
8,
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0,
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0
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0
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0
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[
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0,
1.7466500000000011
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[
5.262660000000001,
1.7466500000000011,
1.74665000000... | [
true,
true,
true
] | O5Sr2Tc2 | O5Sr2Tc2 | A5B2C2 | [
"O",
"Sr",
"Tc"
] | [
0.5555555555555556,
0.2222222222222222,
0.2222222222222222
] | [
38,
38,
43,
43,
8,
8,
8,
8,
8
] | 9 | 3 | 0 | [
0,
0,
0
] | [
"CFID_OQMD_460k_440413"
] | null | data/MD/2242/MD_7500240424306317537592242.json | data/MD/4723/MD_8047989302244419295964723.json | null | {"desc": [3163.4733333333334, 2094.536466666667, 3.7312, -47.229800000000004, 0.0, 58.342166666666664, 4.0, 1365.7707946666667, 37.8149894720868, -1169.2666666666667, 22.323733333333337, 1.968395, 51.559999999999995, 0.0, -19.675526666666666, 713.1158618451142, 2.7601, 2114.3766666666666, 0.0, 69.1, 174.1, 81.566666666... | {"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_1001727389892054569108225 | 10017273898920545691082250137827214255744851841688167164313770069937666150858220970461205202277104444059105128777018410383376108738917556293270271341291029 | 2025-04-16T18:32:22 | DS_u8strp7hm0cy_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | -0.713232 | null | null | null | null | null | CO_3916733701897192658512211 | 3916733701897192658512211341789631927359617334857660062426935821083039461408682340326358161742618801481698161046612853346738207837335480681138064101174544 | 8052289987380261274404787003080935217401593926680793857831195189769391111022132712350049409285730833963168417363052193083001048241468123760333700246391190 | [
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[
3.394144,
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],
[
3.394144,
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0
]
] | [
[
0,
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[
3.394149999999997,
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[
1.6970700000000032,
1.6970700000000032,
1.6970700000000032
],
[
5.091210000000003,
5.091210000000003,
5.091210000000003
]
] | [
true,
true,
true
] | Hf2RuSb | Hf2RuSb | A2BC | [
"Hf",
"Ru",
"Sb"
] | [
0.5,
0.25,
0.25
] | [
72,
72,
51,
44
] | 4 | 3 | 0 | [
0,
0,
0
] | [
"CFID_OQMD_460k_165934"
] | null | data/MD/2242/MD_7500240424306317537592242.json | data/MD/5166/MD_5145724587880616770355166.json | null | {"desc": [5334.900000000001, 3719.9519333333337, 5.434333333333332, -120.50666666666666, 0.0, 126.17534666666667, 5.333333333333333, 1813.1539666666667, 0.2739130434782609, -1996.26, 15.719999999999999, 1.4480666666666666, 89.81533333333334, 0.0, -46.333333333333336, 56.11300724637681, 2.5316666666666667, 3732.93333333... | {"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_1001739288650384771230239 | 10017392886503847712302397718883140657100169689250553061897923105482903083913338616377750426059614933559832148381255160983002874693064442346607721154292976 | 2025-04-16T21:43:16 | DS_u8strp7hm0cy_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | -5.582361 | null | null | null | null | null | CO_7972856204866150493661034 | 7972856204866150493661034498359061345606275724197707100819749373463480735361102987827604124813846239013478106837991668969664453689186655082885001602875015 | 8809061057883178710919079505035587819482821873285502599022897115883173674715940791470747692062361996591065545269905092493739298332244190526701946789644421 | [
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[
0,
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0
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[
7.274953,
3.45881,
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] | [
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[
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2.21192
],
[
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[
4.777639999999996,
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2.3888804287532245e-15
],
[
0,
... | [
true,
true,
true
] | Cu4Sn4Tm3 | Cu4Sn4Tm3 | A4B4C3 | [
"Cu",
"Sn",
"Tm"
] | [
0.36363636363636365,
0.36363636363636365,
0.2727272727272727
] | [
69,
69,
69,
29,
29,
29,
29,
50,
50,
50,
50
] | 11 | 3 | 0 | [
0,
0,
0
] | [
"CFID_OQMD_460k_124009"
] | null | data/MD/2242/MD_7500240424306317537592242.json | data/MD/0984/MD_6880760674438709605970984.json | null | {"desc": [4126.333333333333, 2766.1252999999997, 8.357666666666667, -102.89673666666665, 0.0, 109.97853333333335, 5.666666666666667, 1870.7471236666668, 0.2505618964003512, -1217.6166666666666, 18.8965, 1.6592266666666664, 34.666666666666664, 0.3333333333333333, -152.0, 39.29136964442493, 2.622333333333333, 2780.166666... | {"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_1001765977541487877863232 | 10017659775414878778632321847465342833313374032939950256381705614650698631218371611604999389297998163794064732960477810312780502322282963123691984549772660 | 2025-04-16T17:21:07 | DS_u8strp7hm0cy_0 | 1 | VASP | DFT-PBE | null | [] | [] | null | null | null | null | null | null | null | null | null | CO_4029712744432719996748414 | 402971274443271999674841455896097677765175542590421925683072077570106004084667013182561694269853707484908948797968954109891586738373592861887114502227958 | 13127423861826278470731365049174800123557973984353964381242204578385610572705899207279845130705356397557912128797089504895970264597374942527792753697865781 | [
[
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[
3.363597,
0,
3.363597
],
[
3.363597,
3.363597,
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]
] | [
[
0,
0,
0
],
[
1.6817985,
1.6817985,
1.6817985
],
[
5.0453955,
5.0453955,
5.0453955
]
] | [
true,
true,
true
] | CdNaU | CdNaU | ABC | [
"Cd",
"Na",
"U"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
11,
92,
48
] | 3 | 3 | 0 | [
0,
0,
0
] | [
"CFID_OQMD_460k_232527"
] | null | data/MD/2242/MD_7500240424306317537592242.json | data/MD/6140/MD_1305694404674350499486140.json | null | {"desc": [3680.933333333333, 2132.0598333333332, 2.112, -108.05322642666665, 0.0, 117.70089442666666, 5.666666666666667, 1660.3402664594666, 0.14935544282623317, -780.4633333333335, 32.773, 0.16368000000000002, 40.45133333333333, 3.6666666666666665, -78.33333333333333, 20.27439965272096, 1.5093333333333334, 2148.423333... | {"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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