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{
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{
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{
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"structure_string": "Ca1 Mn4 Cu3 O12\n1.0\n6.015670 -0.032986 -2.215935\n2.951813 5.242475 2.139059\n-0.079102 0.043123 6.424291\nCa Mn Cu O\n1 4 3 12\ndirect\n0.000094 0.999944 0.999950 Ca\n0.000055 0.000009 0.499999 Mn\n0.500016 0.499958 0.500017 Mn\n0.000011 0.499965 0.000071 Mn\n0.500047 0.999963 0.000034 Mn\n0.000332 0.499884 0.500079 Cu\n0.499724 0.500140 0.999890 Cu\n0.499922 0.000175 0.499945 Cu\n0.702976 0.817097 0.859881 O\n0.314201 0.823590 0.479908 O\n0.685719 0.176303 0.520084 O\n0.862104 0.314316 0.173289 O\n0.831929 0.473565 0.694471 O\n0.168084 0.526352 0.305631 O\n0.515525 0.317318 0.820524 O\n0.823664 0.868482 0.305806 O\n0.297102 0.182766 0.140283 O\n0.484287 0.682838 0.179399 O\n0.137847 0.685790 0.826683 O\n0.176358 0.131548 0.694057 O\n",
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{
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"structure_string": "Mn4 Zn2 O8\n1.0\n0.000000 4.298090 4.298090\n4.298090 0.000000 4.298090\n4.298090 4.298090 0.000000\nMn Zn O\n4 2 8\ndirect\n0.125000 0.125000 0.125000 Mn\n0.625000 0.125000 0.125000 Mn\n0.125000 0.125000 0.625000 Mn\n0.125000 0.625000 0.125000 Mn\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Zn\n0.885876 0.342372 0.885876 O\n0.364124 0.364124 0.907628 O\n0.364124 0.364124 0.364124 O\n0.907628 0.364124 0.364124 O\n0.885876 0.885876 0.885876 O\n0.342372 0.885876 0.885876 O\n0.364124 0.907628 0.364124 O\n0.885876 0.885876 0.342372 O\n",
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"structure_string": "Ca4 P4 O16\n1.0\n6.767224 0.000000 0.000000\n-0.018333 6.975862 0.000000\n-1.213878 -1.186551 6.817848\nCa P O\n4 4 16\ndirect\n0.425344 0.312534 0.259817 Ca\n0.574656 0.687466 0.740183 Ca\n0.847912 0.177587 0.661653 Ca\n0.152088 0.822413 0.338347 Ca\n0.387692 0.196831 0.716538 P\n0.612308 0.803169 0.283462 P\n0.944911 0.298656 0.209456 P\n0.055089 0.701344 0.790544 P\n0.350646 0.287616 0.922195 O\n0.649354 0.712384 0.077805 O\n0.491674 0.343894 0.620071 O\n0.508326 0.656106 0.379929 O\n0.181578 0.126312 0.587135 O\n0.818422 0.873688 0.412865 O\n0.528992 0.022973 0.727945 O\n0.471008 0.977027 0.272055 O\n0.836119 0.292456 0.997703 O\n0.163881 0.707544 0.002297 O\n0.091195 0.476634 0.274340 O\n0.908805 0.523366 0.725660 O\n0.079917 0.117487 0.206932 O\n0.920083 0.882513 0.793068 O\n0.790471 0.295259 0.345681 O\n0.209529 0.704741 0.654319 O\n",
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{
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"id": "mp-770488",
"created_at": "2022-09-04T14:43:16.123009Z",
"structure_string": "Co8 Pb8 O24\n1.0\n5.367635 0.000000 0.000000\n0.000000 7.646726 0.000000\n0.000000 0.000000 10.812615\nCo Pb O\n8 8 24\ndirect\n0.258894 0.249972 0.124989 Co\n0.258894 0.750028 0.124989 Co\n0.241106 0.750028 0.624989 Co\n0.241106 0.249972 0.624989 Co\n0.758894 0.750028 0.375011 Co\n0.758894 0.249972 0.375011 Co\n0.741106 0.750028 0.875011 Co\n0.741106 0.249972 0.875011 Co\n0.250893 0.000000 0.381149 Pb\n0.274809 0.500000 0.368397 Pb\n0.225191 0.500000 0.868397 Pb\n0.249107 0.000000 0.881149 Pb\n0.750893 0.000000 0.118851 Pb\n0.774809 0.500000 0.131603 Pb\n0.749107 0.000000 0.618851 Pb\n0.725191 0.500000 0.631603 Pb\n0.000000 0.200209 0.000000 O\n0.000000 0.799791 0.000000 O\n0.000000 0.195363 0.500000 O\n0.000000 0.804637 0.500000 O\n0.018406 0.301510 0.255581 O\n0.018406 0.698490 0.255581 O\n0.236487 0.000000 0.668564 O\n0.255581 0.500000 0.581769 O\n0.244419 0.500000 0.081769 O\n0.263513 0.000000 0.168564 O\n0.481594 0.301510 0.755581 O\n0.481594 0.698490 0.755581 O\n0.500000 0.195363 0.000000 O\n0.500000 0.804637 0.000000 O\n0.500000 0.200209 0.500000 O\n0.500000 0.799791 0.500000 O\n0.518406 0.698490 0.244419 O\n0.518406 0.301510 0.244419 O\n0.755581 0.500000 0.918231 O\n0.736487 0.000000 0.831436 O\n0.744419 0.500000 0.418231 O\n0.763513 0.000000 0.331436 O\n0.981594 0.698490 0.744419 O\n0.981594 0.301510 0.744419 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Co",
"Pb",
"O"
],
"chemical_system": "Co-O-Pb",
"density": 9.402886266734846,
"density_atomic": 0.09013028555792188,
"volume": 443.8019890028436,
"volume_molar": 6.681595118357739,
"formula_full": "Co8 Pb8 O24",
"formula_reduced": "CoPbO3",
"formula_anonymous": "ABC3",
"energy": -252.61774899,
"energy_per_atom": -6.31544372475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.02574899,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8472328,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.176000Z",
"spacegroup": 55
}
]
}