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{
"id": "mp-677041",
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{
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{
"id": "mp-1104732",
"created_at": "2022-09-04T14:39:21.803045Z",
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{
"id": "mp-14025",
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"structure_string": "Zr4 Cu2 S8\n1.0\n0.000000 5.224036 5.224036\n5.224036 0.000000 5.224036\n5.224036 5.224036 0.000000\nZr Cu S\n4 2 8\ndirect\n0.625000 0.125000 0.125000 Zr\n0.125000 0.125000 0.125000 Zr\n0.125000 0.625000 0.125000 Zr\n0.125000 0.125000 0.625000 Zr\n0.500000 0.500000 0.500000 Cu\n0.750000 0.750000 0.750000 Cu\n0.373620 0.373620 0.373620 S\n0.370861 0.876380 0.876380 S\n0.876380 0.876380 0.370861 S\n0.876380 0.370861 0.876380 S\n0.373620 0.373620 0.879139 S\n0.373620 0.879139 0.373620 S\n0.876380 0.876380 0.876380 S\n0.879139 0.373620 0.373620 S\n",
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{
"id": "mp-1105830",
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"structure_string": "Zr4 Cu2 H10\n1.0\n1.824958 5.438907 0.000000\n-1.824958 5.438907 0.000000\n0.000000 4.543946 6.929655\nZr Cu H\n4 2 10\ndirect\n0.919305 0.919305 0.843557 Zr\n0.080695 0.080695 0.156443 Zr\n0.326132 0.326132 0.574025 Zr\n0.673868 0.673868 0.425975 Zr\n0.622845 0.622845 0.849056 Cu\n0.377155 0.377155 0.150944 Cu\n0.864625 0.864625 0.423541 H\n0.135375 0.135375 0.576459 H\n0.534460 0.534460 0.328060 H\n0.465540 0.465540 0.671940 H\n0.684349 0.684349 0.019496 H\n0.315651 0.315651 0.980504 H\n0.815617 0.815617 0.702876 H\n0.184383 0.184383 0.297124 H\n0.118101 0.118101 0.859838 H\n0.881899 0.881899 0.140162 H\n",
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{
"id": "mp-18279",
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"structure_string": "Zr4 Cu2 Ge8\n1.0\n1.918429 -16.779427 0.000000\n1.918429 16.779427 0.000000\n0.000000 0.000000 3.811973\nZr Cu Ge\n4 2 8\ndirect\n0.322390 0.677610 0.250000 Zr\n0.677610 0.322390 0.750000 Zr\n0.047203 0.952797 0.250000 Zr\n0.952797 0.047203 0.750000 Zr\n0.250094 0.749906 0.750000 Cu\n0.749906 0.250094 0.250000 Cu\n0.886801 0.113199 0.250000 Ge\n0.113199 0.886801 0.750000 Ge\n0.202440 0.797560 0.250000 Ge\n0.797560 0.202440 0.750000 Ge\n0.527176 0.472824 0.750000 Ge\n0.472824 0.527176 0.250000 Ge\n0.387148 0.612852 0.750000 Ge\n0.612852 0.387148 0.250000 Ge\n",
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{
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"structure_string": "Zr4 Cu2\n1.0\n1.650519 5.385876 0.000000\n-1.650519 5.385876 0.000000\n0.000000 4.481050 6.628086\nZr Cu\n4 2\ndirect\n0.079574 0.079574 0.156629 Zr\n0.920426 0.920426 0.843371 Zr\n0.658457 0.658457 0.440401 Zr\n0.341543 0.341543 0.559599 Zr\n0.369705 0.369705 0.154874 Cu\n0.630295 0.630295 0.845126 Cu\n",
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{
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{
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{
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"density_atomic": 0.06605627913319337,
"volume": 181.66327497502027,
"volume_molar": 9.116681773517978,
"formula_full": "Zr4 Cr6 Si2",
"formula_reduced": "Zr2Cr3Si",
"formula_anonymous": "AB2C3",
"energy": -106.51966755,
"energy_per_atom": -8.8766389625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.66166755,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0855948,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.566000Z",
"spacegroup": 194
}
]
}