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{
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{
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"structure_string": "Ca1 Mg1\n1.0\n1.834059 -3.176684 0.000000\n1.834059 3.176684 0.000000\n0.000000 0.000000 5.622298\nCa Mg\n1 1\ndirect\n0.000000 0.000000 0.500000 Ca\n0.666667 0.333333 0.000000 Mg\n",
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{
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{
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{
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"id": "mp-755147",
"created_at": "2022-09-04T14:45:34.050456Z",
"structure_string": "Li3 Ti1 Cr2 O6\n1.0\n15.565907 0.042322 0.025773\n9.536438 2.865084 0.021122\n9.536452 1.323880 2.540898\nLi Ti Cr O\n3 1 2 6\ndirect\n0.166668 0.499999 0.500001 Li\n0.500108 0.498162 0.498165 Li\n0.833227 0.501834 0.501837 Li\n0.666669 0.999998 0.000000 Ti\n0.002882 0.998232 0.998205 Cr\n0.330442 0.001785 0.001786 Cr\n0.246198 0.258028 0.258036 O\n0.580693 0.259166 0.259178 O\n0.087138 0.741967 0.741967 O\n0.919412 0.250933 0.250943 O\n0.413923 0.749063 0.749059 O\n0.752641 0.740833 0.740824 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 4.00182450858919,
"density_atomic": 0.10763589134022684,
"volume": 111.48697567867151,
"volume_molar": 5.59491883703047,
"formula_full": "Li3 Ti1 Cr2 O6",
"formula_reduced": "Li3TiCr2O6",
"formula_anonymous": "AB2C3D6",
"energy": -93.43444784,
"energy_per_atom": -7.786203986666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.31444784,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9946062,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.405000Z",
"spacegroup": 12
},
{
"id": "mp-773874",
"created_at": "2022-09-04T14:45:33.830357Z",
"structure_string": "Cu1 Sb3 P6 O24\n1.0\n7.764789 -4.300973 0.000000\n7.764789 4.300973 0.000000\n5.382449 0.000000 7.058297\nCu Sb P O\n1 3 6 24\ndirect\n0.144813 0.144813 0.144813 Cu\n0.856855 0.856855 0.856855 Sb\n0.643500 0.643500 0.643500 Sb\n0.356625 0.356625 0.356625 Sb\n0.532303 0.963978 0.248439 P\n0.248439 0.532303 0.963978 P\n0.963978 0.248439 0.532303 P\n0.039410 0.755464 0.456853 P\n0.755464 0.456853 0.039410 P\n0.456853 0.039410 0.755464 P\n0.487222 0.867292 0.723294 O\n0.867292 0.723294 0.487222 O\n0.720057 0.940786 0.076029 O\n0.723294 0.487222 0.867292 O\n0.560378 0.781485 0.424067 O\n0.365178 0.985787 0.225526 O\n0.076029 0.720057 0.940786 O\n0.424067 0.560378 0.781485 O\n0.781485 0.424067 0.560378 O\n0.014118 0.771935 0.635827 O\n0.057615 0.926469 0.280035 O\n0.771935 0.635827 0.014118 O\n0.225526 0.365178 0.985787 O\n0.940786 0.076029 0.720057 O\n0.985787 0.225526 0.365178 O\n0.217800 0.573320 0.443797 O\n0.573320 0.443797 0.217800 O\n0.926469 0.280035 0.057615 O\n0.635827 0.014118 0.771935 O\n0.443797 0.217800 0.573320 O\n0.274995 0.515836 0.132912 O\n0.280035 0.057615 0.926469 O\n0.132913 0.274995 0.515836 O\n0.515836 0.132912 0.274995 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Cu",
"Sb",
"P",
"O"
],
"chemical_system": "Cu-O-P-Sb",
"density": 3.5175308805365826,
"density_atomic": 0.07211948515416482,
"volume": 471.43986021697964,
"volume_molar": 8.35022705323934,
"formula_full": "Cu1 Sb3 P6 O24",
"formula_reduced": "CuSb3(PO4)6",
"formula_anonymous": "AB3C6D24",
"energy": -243.7409724,
"energy_per_atom": -7.168852129411765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.2529724,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9997072,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.676000Z",
"spacegroup": 146
}
]
}