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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": "Sr4 Ho2 Sb2 O12\n1.0\n5.908070 0.000000 0.000000\n0.000000 5.859204 0.000000\n0.000000 5.831520 8.309703\nSr Ho Sb O\n4 2 2 12\ndirect\n0.468846 0.242427 0.250360 Sr\n0.968846 0.757573 0.249640 Sr\n0.531154 0.757573 0.749640 Sr\n0.031154 0.242427 0.750360 Sr\n0.500000 0.500000 0.500000 Ho\n0.000000 0.500000 0.000000 Ho\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.019817 0.311291 0.263585 O\n0.980183 0.688709 0.736415 O\n0.226704 0.158910 0.040590 O\n0.202388 0.766852 0.461320 O\n0.726704 0.841090 0.459410 O\n0.480183 0.311291 0.763585 O\n0.773296 0.841090 0.959410 O\n0.297612 0.766852 0.961320 O\n0.702388 0.233148 0.038680 O\n0.519817 0.688709 0.236415 O\n0.273296 0.158910 0.540590 O\n0.797612 0.233148 0.538680 O\n",
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{
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{
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{
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{
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{
"id": "mp-571541",
"created_at": "2022-09-04T14:44:09.504563Z",
"structure_string": "Sr8 In4 Cu3 N5\n1.0\n-1.929903 6.234187 9.533674\n1.929903 -6.234187 9.533674\n1.929903 6.234187 -9.533674\nSr In Cu N\n8 4 3 5\ndirect\n0.562689 0.710901 0.851788 Sr\n0.749423 0.901638 0.847786 Sr\n0.437311 0.289099 0.148212 Sr\n0.859114 0.710901 0.148212 Sr\n0.140886 0.289099 0.851788 Sr\n0.250577 0.098362 0.152214 Sr\n0.053852 0.901638 0.152214 Sr\n0.946148 0.098362 0.847786 Sr\n0.647745 0.500000 0.147745 In\n0.352255 0.500000 0.852255 In\n0.416072 0.916072 0.500000 In\n0.583928 0.083928 0.500000 In\n0.192422 0.692422 0.500000 Cu\n0.807578 0.307578 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.345633 0.694297 0.651336 N\n0.957039 0.305703 0.651336 N\n0.042961 0.694297 0.348664 N\n0.000000 0.000000 0.000000 N\n0.654367 0.305703 0.348664 N\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"In",
"Cu",
"N"
],
"chemical_system": "Cu-In-N-Sr",
"density": 5.142544831034947,
"density_atomic": 0.04359075594902137,
"volume": 458.81287361452627,
"volume_molar": 13.815178537033837,
"formula_full": "Sr8 In4 Cu3 N5",
"formula_reduced": "Sr8In4Cu3N5",
"formula_anonymous": "A3B4C5D8",
"energy": -90.42375465,
"energy_per_atom": -4.5211877325000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.61875465,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.39e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.381000Z",
"spacegroup": 71
},
{
"id": "mp-1179119",
"created_at": "2022-09-04T14:43:56.171425Z",
"structure_string": "Sr1 In1 Cu3 Se4\n1.0\n6.218877 0.000000 0.000000\n0.000000 6.218877 0.000000\n0.000000 0.000000 6.218877\nSr In Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 In\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.234741 0.234741 0.234741 Se\n0.765259 0.765259 0.234741 Se\n0.234741 0.765259 0.765259 Se\n0.765259 0.234741 0.765259 Se\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Sr",
"In",
"Cu",
"Se"
],
"chemical_system": "Cu-In-Se-Sr",
"density": 4.894495957896203,
"density_atomic": 0.0374202433801737,
"volume": 240.5115303116509,
"volume_molar": 16.09326988821965,
"formula_full": "Sr1 In1 Cu3 Se4",
"formula_reduced": "SrInCu3Se4",
"formula_anonymous": "ABC3D4",
"energy": -36.28173058,
"energy_per_atom": -4.031303397777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.39373058,
"band_gap": 1.2809999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005703,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.290000Z",
"spacegroup": 215
}
]
}