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{
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{
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{
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{
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"structure_string": "K1 Sm1 Hf1 Zr1 O6\n1.0\n0.000000 -4.142302 -4.142302\n4.142302 -0.000000 -4.142302\n4.142302 -4.142302 -0.000000\nK Sm Hf Zr O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Sm\n-0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Zr\n0.751897 0.248103 0.248103 O\n0.248103 0.751897 0.751897 O\n0.751897 0.248103 0.751897 O\n0.248103 0.751897 0.248103 O\n0.751897 0.751897 0.248103 O\n0.248103 0.248103 0.751897 O\n",
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{
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"created_at": "2022-09-04T14:41:47.562952Z",
"structure_string": "Sr4 Ca4 Ti4 Mn4 O24\n1.0\n5.481162 5.480885 0.000000\n-5.481162 5.480885 0.000000\n0.000000 0.000132 7.749789\nSr Ca Ti Mn O\n4 4 4 4 24\ndirect\n0.753217 0.246430 0.246553 Sr\n0.246701 0.246701 0.246492 Sr\n0.246430 0.753217 0.246553 Sr\n0.753601 0.753601 0.753564 Sr\n0.754447 0.245989 0.754046 Ca\n0.245556 0.245556 0.754033 Ca\n0.754071 0.754071 0.246094 Ca\n0.245989 0.754447 0.754046 Ca\n0.500010 0.999993 0.502833 Ti\n0.500061 0.500061 0.998268 Ti\n0.999993 0.500010 0.502833 Ti\n0.500037 0.500037 0.501519 Ti\n0.999906 0.999906 0.998933 Mn\n0.500049 0.999959 0.999094 Mn\n0.999965 0.999965 0.501759 Mn\n0.999959 0.500049 0.999094 Mn\n0.999954 0.250350 0.993226 O\n0.500012 0.246896 0.995280 O\n0.999968 0.246862 0.504600 O\n0.500023 0.249173 0.503754 O\n0.000082 0.749679 0.999197 O\n0.499935 0.753081 0.998796 O\n0.000064 0.753132 0.501137 O\n0.499944 0.750836 0.501227 O\n0.997025 0.997025 0.250335 O\n0.501790 0.998151 0.246958 O\n0.002899 0.002899 0.749571 O\n0.498353 0.001670 0.753169 O\n0.998151 0.501790 0.246958 O\n0.501328 0.501328 0.248988 O\n0.001670 0.498353 0.753169 O\n0.498801 0.498801 0.750706 O\n0.749679 0.000082 0.999197 O\n0.250350 0.999954 0.993226 O\n0.753132 0.000064 0.501137 O\n0.246862 0.999968 0.504600 O\n0.753081 0.499935 0.998796 O\n0.246896 0.500012 0.995280 O\n0.750836 0.499944 0.501227 O\n0.249173 0.500023 0.503754 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.657451426094055,
"density_atomic": 0.08590467307071187,
"volume": 465.6324105566907,
"volume_molar": 7.010259796976253,
"formula_full": "Sr4 Ca4 Ti4 Mn4 O24",
"formula_reduced": "SrCaTiMnO6",
"formula_anonymous": "ABCDE6",
"energy": -321.36089343000003,
"energy_per_atom": -8.03402233575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.20089343,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0686206,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.891000Z",
"spacegroup": 8
},
{
"id": "mp-42054",
"created_at": "2022-09-04T14:41:47.428944Z",
"structure_string": "Ba1 La1 Ta1 Zn1 O6\n1.0\n0.000000 4.082262 4.082262\n4.082262 0.000000 4.082262\n4.082262 4.082262 0.000000\nBa La Ta Zn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 La\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Zn\n0.743793 0.256207 0.256207 O\n0.256207 0.256207 0.743793 O\n0.256207 0.743793 0.256207 O\n0.743793 0.256207 0.743793 O\n0.743793 0.743793 0.256207 O\n0.256207 0.743793 0.743793 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"La",
"Ta",
"Zn",
"O"
],
"chemical_system": "Ba-La-O-Ta-Zn",
"density": 7.549468719086029,
"density_atomic": 0.0734966224250467,
"volume": 136.0606742193928,
"volume_molar": 8.193765320496867,
"formula_full": "Ba1 La1 Ta1 Zn1 O6",
"formula_reduced": "BaLaTaZnO6",
"formula_anonymous": "ABCDE6",
"energy": -80.96213594,
"energy_per_atom": -8.096213594,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.84013594,
"band_gap": 2.2668,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006712,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.646000Z",
"spacegroup": 216
}
]
}