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{
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{
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{
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{
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"structure_string": "Mg4 Si2\n1.0\n2.312303 -4.005026 0.000000\n2.312303 4.005026 0.000000\n0.000000 0.000000 6.084334\nMg Si\n4 2\ndirect\n0.666667 0.333333 0.250000 Mg\n0.333333 0.666667 0.750000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.666667 0.333333 0.750000 Si\n0.333333 0.666667 0.250000 Si\n",
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{
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"structure_string": "Y2 Ru1 Pt1\n1.0\n-5.001889 5.935916 8.392555\n5.001889 -5.935916 8.392555\n5.001889 5.935916 -8.392555\nY Ru Pt\n2 1 1\ndirect\n0.000000 0.236618 0.236618 Y\n0.000000 0.763382 0.763382 Y\n0.000000 0.000000 0.000000 Ru\n0.000000 0.500000 0.500000 Pt\n",
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{
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"structure_string": "Ba2 Zn2 Fe12 O22\n1.0\n2.946805 5.106443 0.000000\n-2.946805 5.106443 0.000000\n0.000000 3.313280 14.583248\nBa Zn Fe O\n2 2 12 22\ndirect\n0.297359 0.297359 0.104860 Ba\n0.699463 0.699463 0.895578 Ba\n0.848121 0.848121 0.456441 Zn\n0.155225 0.155225 0.542188 Zn\n0.931896 0.931896 0.201157 Fe\n0.064719 0.064719 0.800806 Fe\n0.999252 0.999252 0.000789 Fe\n0.506559 0.506559 0.499018 Fe\n0.387779 0.892252 0.331348 Fe\n0.892252 0.387779 0.331348 Fe\n0.386249 0.386249 0.330669 Fe\n0.612332 0.106111 0.668269 Fe\n0.106111 0.612332 0.668269 Fe\n0.612351 0.612351 0.668490 Fe\n0.623259 0.623259 0.132008 Fe\n0.377155 0.377155 0.869127 Fe\n0.204118 0.204118 0.401100 O\n0.799234 0.799234 0.595917 O\n0.684558 0.684558 0.405466 O\n0.691829 0.227054 0.412129 O\n0.227054 0.691829 0.412129 O\n0.321003 0.321003 0.591308 O\n0.329832 0.778908 0.587438 O\n0.778908 0.329832 0.587438 O\n0.087472 0.087472 0.259100 O\n0.078921 0.567308 0.254863 O\n0.567308 0.078921 0.254863 O\n0.909937 0.909937 0.741038 O\n0.902095 0.426801 0.746189 O\n0.426801 0.902095 0.746189 O\n0.573741 0.573741 0.262978 O\n0.422828 0.422828 0.739112 O\n0.813017 0.813017 0.087626 O\n0.813015 0.284079 0.089274 O\n0.284079 0.813015 0.089274 O\n0.186073 0.186073 0.911385 O\n0.182808 0.715286 0.912394 O\n0.715286 0.182808 0.912394 O\n",
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{
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{
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"id": "mp-1096513",
"created_at": "2022-09-04T14:46:15.093663Z",
"structure_string": "Ta2 Cu1 Re1\n1.0\n-4.892422 5.307221 7.347834\n4.892422 -5.307221 7.347834\n4.892422 5.307221 -7.347834\nTa Cu Re\n2 1 1\ndirect\n0.000000 0.266674 0.266674 Ta\n0.000000 0.733326 0.733326 Ta\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Re\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"Cu",
"Re"
],
"chemical_system": "Cu-Re-Ta",
"density": 1.3308857849004363,
"density_atomic": 0.0052414274721480645,
"volume": 763.1508823226552,
"volume_molar": 114.89505086163064,
"formula_full": "Ta2 Cu1 Re1",
"formula_reduced": "Ta2CuRe",
"formula_anonymous": "ABC2",
"energy": -22.90320006,
"energy_per_atom": -5.725800015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.90320006,
"band_gap": 0.0073000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001287,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.587000Z",
"spacegroup": 71
}
]
}