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{
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{
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{
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{
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{
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"structure_string": "Ca2 Cd4 Cu18\n1.0\n0.000000 0.000000 5.103680\n8.346313 0.000000 0.000000\n0.000000 8.346313 0.000000\nCa Cd Cu\n2 4 18\ndirect\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.000000 0.122873 0.622873 Cd\n0.000000 0.877127 0.377127 Cd\n0.000000 0.377127 0.122873 Cd\n0.000000 0.622873 0.877127 Cd\n0.500000 0.563522 0.705732 Cu\n0.500000 0.436478 0.294268 Cu\n0.500000 0.936478 0.205732 Cu\n0.500000 0.063522 0.794268 Cu\n0.500000 0.705732 0.436478 Cu\n0.500000 0.294268 0.563522 Cu\n0.500000 0.205732 0.063522 Cu\n0.500000 0.794268 0.936478 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.752682 0.322082 0.822082 Cu\n0.752682 0.677918 0.177918 Cu\n0.752682 0.177918 0.322082 Cu\n0.752682 0.822082 0.677918 Cu\n0.247318 0.677918 0.177918 Cu\n0.247318 0.322082 0.822082 Cu\n0.247318 0.822082 0.677918 Cu\n0.247318 0.177918 0.322082 Cu\n",
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{
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{
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{
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"structure_string": "Bi12 Pb1 O20\n1.0\n-5.214889 5.214889 5.214889\n5.214889 -5.214889 5.214889\n5.214889 5.214889 -5.214889\nBi Pb O\n12 1 20\ndirect\n0.835352 0.333254 0.141197 Bi\n0.807943 0.666746 0.502098 Bi\n0.192057 0.694155 0.858803 Bi\n0.502098 0.807943 0.666746 Bi\n0.858803 0.192057 0.694155 Bi\n0.666746 0.502098 0.807943 Bi\n0.333254 0.141197 0.835352 Bi\n0.694155 0.858803 0.192057 Bi\n0.305845 0.497902 0.164648 Bi\n0.141197 0.835352 0.333254 Bi\n0.164648 0.305845 0.497902 Bi\n0.497902 0.164648 0.305845 Bi\n0.000000 0.000000 0.000000 Pb\n0.378646 0.264156 0.623360 O\n0.359205 0.735844 0.114491 O\n0.000000 0.000000 0.766405 O\n0.766405 0.000000 0.000000 O\n0.755286 0.376640 0.640795 O\n0.623360 0.378646 0.264156 O\n0.376640 0.640795 0.755286 O\n0.621354 0.244714 0.885509 O\n0.364862 0.000000 0.000000 O\n0.114491 0.359205 0.735844 O\n0.885509 0.621354 0.244714 O\n0.264156 0.623360 0.378646 O\n0.000000 0.364862 0.000000 O\n0.000000 0.766405 0.000000 O\n0.244714 0.885509 0.621354 O\n0.233595 0.233595 0.233595 O\n0.000000 0.000000 0.364862 O\n0.635138 0.635138 0.635138 O\n0.640795 0.755286 0.376640 O\n0.735844 0.114491 0.359205 O\n",
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},
{
"id": "mp-18814",
"created_at": "2022-09-04T14:44:17.647474Z",
"structure_string": "Mn2 C2 O6\n1.0\n1.106123 3.786504 2.798457\n-0.650509 -0.257651 4.785140\n5.076928 -0.680643 3.105719\nMn C O\n2 2 6\ndirect\n0.509942 0.509467 0.400431 Mn\n0.009400 0.010092 0.900421 Mn\n0.258936 0.261058 0.150429 C\n0.761105 0.758975 0.650436 C\n0.030108 0.758416 0.650695 O\n0.258420 0.529966 0.150689 O\n0.492298 0.027269 0.651874 O\n0.527263 0.992232 0.151824 O\n0.761656 0.490942 0.649114 O\n0.990875 0.261583 0.149087 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Mn",
"C",
"O"
],
"chemical_system": "C-Mn-O",
"density": 3.5592329972714123,
"density_atomic": 0.0932351969624436,
"volume": 107.25563226973324,
"volume_molar": 6.459085148311319,
"formula_full": "Mn2 C2 O6",
"formula_reduced": "MnCO3",
"formula_anonymous": "ABC3",
"energy": -86.60360827,
"energy_per_atom": -8.660360827,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.14560827,
"band_gap": 3.2291,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.066000Z",
"spacegroup": 167
}
]
}