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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-541609",
"created_at": "2022-09-04T14:39:06.375861Z",
"structure_string": "Y4 Ge10 Ir6\n1.0\n-3.024214 5.156946 5.896230\n3.024214 -5.156946 5.896230\n3.024214 5.156946 -5.896230\nY Ge Ir\n4 10 6\ndirect\n0.639836 0.365882 0.273954 Y\n0.360164 0.634118 0.726046 Y\n0.908071 0.134118 0.773954 Y\n0.091929 0.865882 0.226046 Y\n0.435744 0.098084 0.337660 Ge\n0.564256 0.901916 0.662340 Ge\n0.239576 0.401916 0.837660 Ge\n0.760424 0.598084 0.162340 Ge\n0.276520 0.526520 0.250000 Ge\n0.723480 0.973480 0.250000 Ge\n0.723480 0.473480 0.750000 Ge\n0.276520 0.026520 0.750000 Ge\n0.000000 0.250000 0.250000 Ge\n0.000000 0.750000 0.750000 Ge\n0.253301 0.142003 0.111298 Ir\n0.746699 0.857997 0.888702 Ir\n0.969294 0.357997 0.611298 Ir\n0.030706 0.642003 0.388702 Ir\n0.500000 0.250000 0.750000 Ir\n0.500000 0.750000 0.250000 Ir\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Y",
"Ge",
"Ir"
],
"chemical_system": "Ge-Ir-Y",
"density": 10.091374875641622,
"density_atomic": 0.054373900089931176,
"volume": 367.82353237345853,
"volume_molar": 11.075425433966922,
"formula_full": "Y4 Ge10 Ir6",
"formula_reduced": "Y2Ge5Ir3",
"formula_anonymous": "A2B3C5",
"energy": -139.59058185,
"energy_per_atom": -6.9795290925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.59058185,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019848,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.655000Z",
"spacegroup": 72
},
{
"id": "mp-9086",
"created_at": "2022-09-04T14:39:06.926214Z",
"structure_string": "Cs1 Dy1 S2\n1.0\n8.144968 -2.053861 0.000000\n8.144968 2.053861 0.000000\n7.627060 0.000000 3.519490\nCs Dy S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Dy\n0.772859 0.772859 0.772859 S\n0.227141 0.227141 0.227141 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cs",
"Dy",
"S"
],
"chemical_system": "Cs-Dy-S",
"density": 5.070148222503485,
"density_atomic": 0.03396955278727148,
"volume": 117.75250693023004,
"volume_molar": 17.728054289418022,
"formula_full": "Cs1 Dy1 S2",
"formula_reduced": "CsDyS2",
"formula_anonymous": "ABC2",
"energy": -22.04887768,
"energy_per_atom": -5.51221942,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.04287768,
"band_gap": 2.1424000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.09e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.970000Z",
"spacegroup": 166
}
]
}