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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": "Ag2 Bi6 Pb2 S12\n1.0\n2.060103 -6.863690 0.000000\n2.060103 6.863690 0.000000\n0.000000 0.000000 20.000883\nAg Bi Pb S\n2 6 2 12\ndirect\n0.060839 0.939161 0.140160 Ag\n0.939161 0.060839 0.640160 Ag\n0.369806 0.630194 0.456657 Bi\n0.644141 0.355859 0.554766 Bi\n0.355859 0.644141 0.054766 Bi\n0.630194 0.369806 0.956657 Bi\n0.900182 0.099818 0.858824 Bi\n0.099818 0.900182 0.358824 Bi\n0.823424 0.176576 0.243212 Pb\n0.176576 0.823424 0.743212 Pb\n0.984095 0.015905 0.506898 S\n0.015905 0.984095 0.006898 S\n0.738275 0.261725 0.405097 S\n0.260860 0.739140 0.589695 S\n0.739140 0.260860 0.089695 S\n0.261725 0.738275 0.905097 S\n0.175167 0.824833 0.240237 S\n0.824833 0.175167 0.740237 S\n0.464169 0.535831 0.336730 S\n0.556108 0.443892 0.667722 S\n0.443892 0.556108 0.167722 S\n0.535831 0.464169 0.836730 S\n",
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"elements": [
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"S"
],
"chemical_system": "Ag-Bi-Pb-S",
"density": 6.660691535393362,
"density_atomic": 0.038895281678424,
"volume": 565.6213054809639,
"volume_molar": 15.482959629369656,
"formula_full": "Ag2 Bi6 Pb2 S12",
"formula_reduced": "AgBi3PbS6",
"formula_anonymous": "ABC3D6",
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"energy_per_atom": -4.5124539554545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.23798702,
"band_gap": 0.3102999999999998,
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"total_magnetization": 0.0002456,
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"updated_at": "2021-11-28T01:36:29.370000Z",
"spacegroup": 36
},
{
"id": "mp-1229113",
"created_at": "2022-09-04T14:40:22.228191Z",
"structure_string": "Ag1 Bi1 Te3 Pb1\n1.0\n-2.242687 3.188496 6.701347\n2.242687 -3.188496 6.701347\n2.242687 3.188496 -6.701347\nAg Bi Te Pb\n1 1 3 1\ndirect\n0.999865 0.999865 0.000000 Ag\n0.328607 0.328607 0.000000 Bi\n0.493117 0.993117 0.500000 Te\n0.159364 0.659364 0.500000 Te\n0.846110 0.346110 0.500000 Te\n0.672939 0.672939 0.000000 Pb\n",
"nsites": 6,
"nelements": 4,
"elements": [
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"Bi",
"Te",
"Pb"
],
"chemical_system": "Ag-Bi-Pb-Te",
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"density_atomic": 0.03130218186649115,
"volume": 191.67992907302653,
"volume_molar": 19.238725229076366,
"formula_full": "Ag1 Bi1 Te3 Pb1",
"formula_reduced": "AgBiTe3Pb",
"formula_anonymous": "ABCD3",
"energy": -22.35396405,
"energy_per_atom": -3.725660675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.08796405,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.455000Z",
"spacegroup": 44
},
{
"id": "mp-1183166",
"created_at": "2022-09-04T14:39:11.338325Z",
"structure_string": "Ag1 Bi1 Pd2\n1.0\n0.000000 3.348495 3.348495\n3.348495 0.000000 3.348495\n3.348495 3.348495 0.000000\nAg Bi Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Bi\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Bi",
"Pd"
],
"chemical_system": "Ag-Bi-Pd",
"density": 11.71361008913556,
"density_atomic": 0.0532697957168857,
"volume": 75.08945634518479,
"volume_molar": 11.304981892564449,
"formula_full": "Ag1 Bi1 Pd2",
"formula_reduced": "AgBiPd2",
"formula_anonymous": "ABC2",
"energy": -17.91402968,
"energy_per_atom": -4.47850742,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.91402968,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.19e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.235000Z",
"spacegroup": 225
}
]
}