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{
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.805000Z",
"spacegroup": 11
},
{
"id": "mp-1195501",
"created_at": "2022-09-04T14:41:02.668738Z",
"structure_string": "Ce2 Cu12 P6 O42\n1.0\n6.623759 -11.472688 0.000000\n6.623759 11.472688 0.000000\n0.000000 0.000000 5.748974\nCe Cu P O\n2 12 6 42\ndirect\n0.666667 0.333333 0.750000 Ce\n0.333333 0.666667 0.250000 Ce\n0.692563 0.600919 0.002291 Cu\n0.908356 0.307437 0.002291 Cu\n0.399081 0.091644 0.002291 Cu\n0.307437 0.399081 0.502291 Cu\n0.091644 0.692563 0.502291 Cu\n0.600919 0.908356 0.502291 Cu\n0.307437 0.399081 0.997709 Cu\n0.091644 0.692563 0.997709 Cu\n0.600919 0.908356 0.997709 Cu\n0.692563 0.600919 0.497709 Cu\n0.908356 0.307437 0.497709 Cu\n0.399081 0.091644 0.497709 Cu\n0.487355 0.334551 0.250000 P\n0.847197 0.512645 0.250000 P\n0.665449 0.152803 0.250000 P\n0.512645 0.665449 0.750000 P\n0.152803 0.487355 0.750000 P\n0.334551 0.847197 0.750000 P\n0.410314 0.195735 0.250000 O\n0.785421 0.589686 0.250000 O\n0.804265 0.214579 0.250000 O\n0.589686 0.804265 0.750000 O\n0.214579 0.410314 0.750000 O\n0.195735 0.785421 0.750000 O\n0.392882 0.375513 0.250000 O\n0.982631 0.607118 0.250000 O\n0.624487 0.017369 0.250000 O\n0.607118 0.624487 0.750000 O\n0.017369 0.392882 0.750000 O\n0.375513 0.982631 0.750000 O\n0.560032 0.377474 0.030053 O\n0.817442 0.439968 0.030053 O\n0.622526 0.182558 0.030053 O\n0.439968 0.622526 0.530053 O\n0.182558 0.560032 0.530053 O\n0.377474 0.817442 0.530053 O\n0.439968 0.622526 0.969947 O\n0.182558 0.560032 0.969947 O\n0.377474 0.817442 0.969947 O\n0.560032 0.377474 0.469947 O\n0.817442 0.439968 0.469947 O\n0.622526 0.182558 0.469947 O\n0.650046 0.657091 0.250000 O\n0.007045 0.349954 0.250000 O\n0.342909 0.992955 0.250000 O\n0.349954 0.342909 0.750000 O\n0.992955 0.650046 0.750000 O\n0.657091 0.007045 0.750000 O\n0.740579 0.548022 0.750000 O\n0.807443 0.259421 0.750000 O\n0.451978 0.192557 0.750000 O\n0.259421 0.451978 0.250000 O\n0.192557 0.740579 0.250000 O\n0.548022 0.807443 0.250000 O\n0.931948 0.944789 0.750000 O\n0.012842 0.068052 0.750000 O\n0.055211 0.987158 0.750000 O\n0.068052 0.055211 0.250000 O\n0.987158 0.931948 0.250000 O\n0.944789 0.012842 0.250000 O\n",
"nsites": 62,
"nelements": 4,
"elements": [
"Ce",
"Cu",
"P",
"O"
],
"chemical_system": "Ce-Cu-O-P",
"density": 3.6120195310986607,
"density_atomic": 0.0709580453361405,
"volume": 873.755748291759,
"volume_molar": 8.486903396890488,
"formula_full": "Ce2 Cu12 P6 O42",
"formula_reduced": "CeCu6(PO7)3",
"formula_anonymous": "AB3C6D21",
"energy": -374.07338523,
"energy_per_atom": -6.0334416972580645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.07338523,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1496738,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.526000Z",
"spacegroup": 176
}
]
}