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{
"id": "mp-23253",
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"structure_string": "Rb2 Bi4\n1.0\n0.000000 4.855587 4.855587\n4.855587 0.000000 4.855587\n4.855587 4.855587 0.000000\nRb Bi\n2 4\ndirect\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Rb\n0.625000 0.125000 0.625000 Bi\n0.625000 0.625000 0.125000 Bi\n0.125000 0.625000 0.625000 Bi\n0.625000 0.625000 0.625000 Bi\n",
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{
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{
"id": "mp-1210248",
"created_at": "2022-09-04T14:48:03.276497Z",
"structure_string": "Nd4 Pd2 O8\n1.0\n0.000000 4.964430 4.964430\n4.964430 0.000000 4.964430\n4.964430 4.964430 0.000000\nNd Pd O\n4 2 8\ndirect\n0.625000 0.125000 0.125000 Nd\n0.125000 0.625000 0.125000 Nd\n0.125000 0.125000 0.625000 Nd\n0.125000 0.125000 0.125000 Nd\n0.750000 0.750000 0.750000 Pd\n0.500000 0.500000 0.500000 Pd\n0.884308 0.884308 0.884308 O\n0.884308 0.884308 0.347076 O\n0.902924 0.365692 0.365692 O\n0.365692 0.365692 0.365692 O\n0.365692 0.902924 0.365692 O\n0.365692 0.365692 0.902924 O\n0.347076 0.884308 0.884308 O\n0.884308 0.347076 0.884308 O\n",
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"volume": 244.70236673890062,
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"formula_full": "Nd4 Pd2 O8",
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{
"id": "mp-1036",
"created_at": "2022-09-04T14:48:03.646378Z",
"structure_string": "Np2 Ru4\n1.0\n0.000000 3.698628 3.698628\n3.698628 0.000000 3.698628\n3.698628 3.698628 0.000000\nNp Ru\n2 4\ndirect\n0.500000 0.500000 0.500000 Np\n0.750000 0.750000 0.750000 Np\n0.125000 0.125000 0.125000 Ru\n0.625000 0.125000 0.125000 Ru\n0.125000 0.625000 0.125000 Ru\n0.125000 0.125000 0.625000 Ru\n",
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{
"id": "mp-1202410",
"created_at": "2022-09-04T14:48:04.505711Z",
"structure_string": "U2 Zn40 Os4\n1.0\n0.000000 7.159197 7.159197\n7.159197 0.000000 7.159197\n7.159197 7.159197 0.000000\nU Zn Os\n2 40 4\ndirect\n0.500000 0.500000 0.500000 U\n0.750000 0.750000 0.750000 U\n0.125000 0.625000 0.625000 Zn\n0.625000 0.125000 0.625000 Zn\n0.625000 0.625000 0.125000 Zn\n0.625000 0.625000 0.625000 Zn\n0.862256 0.862256 0.137744 Zn\n0.137744 0.137744 0.862256 Zn\n0.862256 0.137744 0.862256 Zn\n0.137744 0.862256 0.137744 Zn\n0.137744 0.862256 0.862256 Zn\n0.862256 0.137744 0.137744 Zn\n0.387744 0.387744 0.112256 Zn\n0.112256 0.112256 0.387744 Zn\n0.387744 0.112256 0.387744 Zn\n0.112256 0.387744 0.112256 Zn\n0.112256 0.387744 0.387744 Zn\n0.387744 0.112256 0.112256 Zn\n0.568126 0.301702 0.301702 Zn\n0.301702 0.568126 0.828471 Zn\n0.301702 0.828471 0.568126 Zn\n0.828471 0.301702 0.301702 Zn\n0.301702 0.301702 0.568126 Zn\n0.568126 0.828471 0.301702 Zn\n0.828471 0.568126 0.301702 Zn\n0.301702 0.301702 0.828471 Zn\n0.301702 0.568126 0.301702 Zn\n0.828471 0.301702 0.568126 Zn\n0.568126 0.301702 0.828471 Zn\n0.301702 0.828471 0.301702 Zn\n0.681874 0.948298 0.948298 Zn\n0.948298 0.681874 0.421529 Zn\n0.948298 0.421529 0.681874 Zn\n0.421529 0.948298 0.948298 Zn\n0.948298 0.948298 0.681874 Zn\n0.681874 0.421529 0.948298 Zn\n0.421529 0.681874 0.948298 Zn\n0.948298 0.948298 0.421529 Zn\n0.948298 0.681874 0.948298 Zn\n0.421529 0.948298 0.681874 Zn\n0.681874 0.948298 0.421529 Zn\n0.948298 0.421529 0.948298 Zn\n0.625000 0.125000 0.125000 Os\n0.125000 0.625000 0.125000 Os\n0.125000 0.125000 0.625000 Os\n0.125000 0.125000 0.125000 Os\n",
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"volume": 733.876422039159,
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"formula_full": "U2 Zn40 Os4",
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{
"id": "mp-726074",
"created_at": "2022-09-04T14:48:05.151634Z",
"structure_string": "Ta4 O14\n1.0\n0.000000 5.335518 5.335518\n5.335518 0.000000 5.335518\n5.335518 5.335518 0.000000\nTa O\n4 14\ndirect\n0.125000 0.625000 0.625000 Ta\n0.625000 0.125000 0.625000 Ta\n0.625000 0.625000 0.125000 Ta\n0.625000 0.625000 0.625000 Ta\n0.315930 0.315930 0.684070 O\n0.684070 0.684070 0.315930 O\n0.315930 0.684070 0.315930 O\n0.684070 0.315930 0.684070 O\n0.684070 0.315930 0.315930 O\n0.315930 0.684070 0.684070 O\n0.934070 0.934070 0.565930 O\n0.565930 0.565930 0.934070 O\n0.934070 0.565930 0.934070 O\n0.565930 0.934070 0.565930 O\n0.565930 0.934070 0.934070 O\n0.934070 0.565930 0.565930 O\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n",
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"formula_full": "Ta4 O14",
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{
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"structure_string": "Gd2 Ni4\n1.0\n0.000000 3.599856 3.599856\n3.599856 0.000000 3.599856\n3.599856 3.599856 0.000000\nGd Ni\n2 4\ndirect\n0.750000 0.750000 0.750000 Gd\n0.500000 0.500000 0.500000 Gd\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.625000 0.125000 0.125000 Ni\n0.125000 0.125000 0.125000 Ni\n",
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{
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"structure_string": "Ni6 Se8\n1.0\n0.000000 4.995724 4.995724\n4.995724 0.000000 4.995724\n4.995724 4.995724 0.000000\nNi Se\n6 8\ndirect\n0.500000 0.500000 0.500000 Ni\n0.125000 0.125000 0.625000 Ni\n0.125000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.750000 0.750000 0.750000 Ni\n0.625000 0.125000 0.125000 Ni\n0.884014 0.884014 0.884014 Se\n0.884014 0.884014 0.347959 Se\n0.365986 0.365986 0.365986 Se\n0.365986 0.365986 0.902041 Se\n0.884014 0.347959 0.884014 Se\n0.365986 0.902041 0.365986 Se\n0.902041 0.365986 0.365986 Se\n0.347959 0.884014 0.884014 Se\n",
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{
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{
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"structure_string": "Zn2 Sb4 O8\n1.0\n0.000000 4.726955 4.726955\n4.726955 0.000000 4.726955\n4.726955 4.726955 0.000000\nZn Sb O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Zn\n0.125000 0.125000 0.625000 Sb\n0.625000 0.125000 0.125000 Sb\n0.125000 0.125000 0.125000 Sb\n0.125000 0.625000 0.125000 Sb\n0.877631 0.374123 0.374123 O\n0.374123 0.374123 0.877631 O\n0.374123 0.374123 0.374123 O\n0.372369 0.875877 0.875877 O\n0.875877 0.372369 0.875877 O\n0.875877 0.875877 0.372369 O\n0.374123 0.877631 0.374123 O\n0.875877 0.875877 0.875877 O\n",
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"id": "mp-11151",
"created_at": "2022-09-04T14:48:07.898428Z",
"structure_string": "Na4 Pr4 Te8\n1.0\n0.000000 6.500350 6.500350\n6.500350 0.000000 6.500350\n6.500350 6.500350 0.000000\nNa Pr Te\n4 4 8\ndirect\n0.125000 0.625000 0.125000 Na\n0.125000 0.125000 0.625000 Na\n0.625000 0.125000 0.125000 Na\n0.125000 0.125000 0.125000 Na\n0.625000 0.125000 0.625000 Pr\n0.625000 0.625000 0.625000 Pr\n0.125000 0.625000 0.625000 Pr\n0.625000 0.625000 0.125000 Pr\n0.377831 0.866506 0.377831 Te\n0.872169 0.383494 0.872169 Te\n0.872169 0.872169 0.383494 Te\n0.872169 0.872169 0.872169 Te\n0.866506 0.377831 0.377831 Te\n0.377831 0.377831 0.866506 Te\n0.377831 0.377831 0.377831 Te\n0.383494 0.872169 0.872169 Te\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Pr",
"Te"
],
"chemical_system": "Na-Pr-Te",
"density": 5.067384473018638,
"density_atomic": 0.029125927470065732,
"volume": 549.3387297775857,
"volume_molar": 20.6762197227514,
"formula_full": "Na4 Pr4 Te8",
"formula_reduced": "NaPrTe2",
"formula_anonymous": "ABC2",
"energy": -74.15868393000001,
"energy_per_atom": -4.634917745625001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.78268393,
"band_gap": 1.0597,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007948,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.482000Z",
"spacegroup": 227
}
]
}