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{
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{
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{
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{
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{
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{
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{
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{
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{
"id": "mp-1103830",
"created_at": "2022-09-04T14:48:21.054441Z",
"structure_string": "Zn4 Sn2 O8\n1.0\n0.000000 4.383889 4.383889\n4.383889 0.000000 4.383889\n4.383889 4.383889 0.000000\nZn Sn O\n4 2 8\ndirect\n0.625000 0.125000 0.125000 Zn\n0.125000 0.625000 0.125000 Zn\n0.125000 0.125000 0.625000 Zn\n0.125000 0.125000 0.125000 Zn\n0.500000 0.500000 0.500000 Sn\n0.750000 0.750000 0.750000 Sn\n0.895716 0.368095 0.368095 O\n0.368095 0.895716 0.368095 O\n0.368095 0.368095 0.895716 O\n0.368095 0.368095 0.368095 O\n0.354284 0.881905 0.881905 O\n0.881905 0.354284 0.881905 O\n0.881905 0.881905 0.354284 O\n0.881905 0.881905 0.881905 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zn",
"Sn",
"O"
],
"chemical_system": "O-Sn-Zn",
"density": 6.1793594303645865,
"density_atomic": 0.08308438167857515,
"volume": 168.50339037439284,
"volume_molar": 7.24822239551302,
"formula_full": "Zn4 Sn2 O8",
"formula_reduced": "Zn2SnO4",
"formula_anonymous": "AB2C4",
"energy": -77.98322236,
"energy_per_atom": -5.570230168571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.48722236,
"band_gap": 0.4857999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002706,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:28.054000Z",
"spacegroup": 227
},
{
"id": "mp-1100162",
"created_at": "2022-09-04T14:48:21.060456Z",
"structure_string": "Rb1 Mg6 C1\n1.0\n4.214811 -7.490094 0.000000\n4.214811 7.490094 0.000000\n0.000000 0.000000 3.358759\nRb Mg C\n1 6 1\ndirect\n0.798425 0.201575 0.500000 Rb\n0.251251 0.133454 0.500000 Mg\n0.866546 0.748749 0.500000 Mg\n0.255713 0.435605 0.000000 Mg\n0.564395 0.744287 0.000000 Mg\n0.574816 0.425184 0.000000 Mg\n0.210510 0.789490 0.000000 Mg\n0.478349 0.521651 0.500000 C\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Rb",
"Mg",
"C"
],
"chemical_system": "C-Mg-Rb",
"density": 1.9051631250488494,
"density_atomic": 0.037723829668985784,
"volume": 212.06754643410738,
"volume_molar": 15.963757690675383,
"formula_full": "Rb1 Mg6 C1",
"formula_reduced": "RbMg6C",
"formula_anonymous": "ABC6",
"energy": -16.3336911,
"energy_per_atom": -2.0417113875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.3336911,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0309967,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:27.195000Z",
"spacegroup": 38
},
{
"id": "mp-765221",
"created_at": "2022-09-04T14:48:21.104152Z",
"structure_string": "Mn12 O2 F22\n1.0\n16.214164 0.000000 0.000000\n0.000000 4.964197 0.000000\n0.000000 0.091870 5.887149\nMn O F\n12 2 22\ndirect\n0.415292 0.254355 0.923549 Mn\n0.249490 0.241512 0.579305 Mn\n0.088123 0.230664 0.934736 Mn\n0.744467 0.236377 0.916004 Mn\n0.585350 0.240039 0.604970 Mn\n0.919769 0.257941 0.583708 Mn\n0.588123 0.769336 0.065264 Mn\n0.915292 0.745645 0.076451 Mn\n0.419769 0.742059 0.416292 Mn\n0.244467 0.763623 0.083996 Mn\n0.085350 0.759961 0.395030 Mn\n0.749490 0.758488 0.420695 Mn\n0.634783 0.039901 0.837927 O\n0.134783 0.960099 0.162073 O\n0.308247 0.016308 0.854718 F\n0.974149 0.030806 0.859757 F\n0.138298 0.008380 0.644004 F\n0.475256 0.030270 0.637260 F\n0.810275 0.020218 0.642814 F\n0.310275 0.979782 0.357186 F\n0.474149 0.969194 0.140243 F\n0.638298 0.991620 0.355996 F\n0.808247 0.983692 0.145282 F\n0.975256 0.969730 0.362740 F\n0.024573 0.513811 0.142705 F\n0.356474 0.525318 0.144057 F\n0.532472 0.499815 0.373283 F\n0.188712 0.520390 0.369270 F\n0.859315 0.522140 0.358086 F\n0.694953 0.537555 0.135536 F\n0.359315 0.477860 0.641914 F\n0.856474 0.474682 0.855943 F\n0.194953 0.462445 0.864464 F\n0.032472 0.500185 0.626717 F\n0.524573 0.486189 0.857295 F\n0.688712 0.479610 0.630730 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 3.8870334194805736,
"density_atomic": 0.07597206023329046,
"volume": 473.85841438883386,
"volume_molar": 7.926783532666573,
"formula_full": "Mn12 O2 F22",
"formula_reduced": "Mn6OF11",
"formula_anonymous": "AB6C11",
"energy": -263.87151863,
"energy_per_atom": -7.32976440638889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.31751863,
"band_gap": 0.2623,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.0007962,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:54.591000Z",
"spacegroup": 4
}
]
}