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0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
73,
73,
41,
75
] | [
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3.9830479134057724,
0,
2.2996137850000005
],
[
1.3276826378019242,
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0,
0,
4.59922757
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"pretty_formula": "Ta2NbRe",
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"elements": "['Nb', 'Re', 'Ta']",
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}
} |
[
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0,
0,
0
],
[
0.88533,
0.359845,
0
],
[
0.359845,
0.88533,
0
],
[
0.11467,
0.11467,
0.474515
],
[
0.640155,
0.640155,
0.525485
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29,
29,
74,
16,
16,
16,
16
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[
4.962961257932179,
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[
-1.0373006288275959,
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[
0,
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"pretty_formula": "Cu2WS4",
"e_above_hull": 0.006088470952382,
"elements": "['Cu', 'W', 'S']",
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}
} |
[
[
0.875,
0.25,
0.125
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[
0.625,
0.75,
0.375
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[
0.25,
0.125,
0.875
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[
0.75,
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[
0.125,
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0.25
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[
0.375,
0.625,
0.75
],
[
0.375,
0.25,
0.625
],
[
0.125,
0.75,
0.875
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59,
59,
59,
59,
59,
59,
29,
29,
29,
29,
29,
29,
51,
51,
51,
51,
51,
51,
51,
51
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[
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0,
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[
-4.004995743902576,
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-2.8319596493721986
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[
0,
0,
8.49587895
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] | {
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"band_gap": 0.3681000000000001,
"pretty_formula": "Pr3Cu3Sb4",
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[
[
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0.333398,
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[
0.499997,
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[
0.999997,
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0.333183
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[
0.999997,
0.333419,
0.666817
],
[
0.750031,
0.261823,
0
],
[
0.749986,
0.738172,
0.738127
],
[
0.74998... | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
77,
77,
77,
77,
77,
77
] | [
[
6.155358,
0,
3.769069736153027e-16
],
[
-4.3877661904404886e-16,
7.165765988194184,
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],
[
0,
0,
8.27356296
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] | {
"object": {
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"pretty_formula": "Er5Ir3",
"e_above_hull": 0.0359362531249987,
"elements": "['Er', 'Ir']",
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}
} |
[
[
0.121424,
0.121424,
0.121424
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[
0.878576,
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0.878576
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[
0.5,
0,
0.5
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[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
]
] | [
58,
58,
26,
26,
26,
45
] | [
[
4.393610744788953,
0,
2.927591126715248
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[
1.5672395140919977,
4.1045798423460615,
2.927591126715248
],
[
0,
0,
5.27964066
]
] | {
"object": {
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"pretty_formula": "Ce2Fe3Rh",
"e_above_hull": 0.0588244291666653,
"elements": "['Ce', 'Fe', 'Rh']",
"spacegroup.number": 166
}
} |
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