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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-685969",
"created_at": "2022-09-04T14:42:21.083534Z",
"structure_string": "Ag8 Ge1 Te6\n1.0\n8.154333 0.000000 0.000000\n3.628819 7.316011 0.000000\n3.885442 2.456673 6.912890\nAg Ge Te\n8 1 6\ndirect\n0.120326 0.796801 0.779453 Ag\n0.830295 0.164104 0.764484 Ag\n0.784594 0.792427 0.415848 Ag\n0.690080 0.337344 0.059587 Ag\n0.349014 0.665785 0.024105 Ag\n0.982333 0.995052 0.448603 Ag\n0.431200 0.999384 0.973646 Ag\n0.033256 0.412781 0.972291 Ag\n0.508859 0.514001 0.459938 Ge\n0.013953 0.995190 0.048126 Te\n0.759470 0.742765 0.786624 Te\n0.421770 0.395332 0.840464 Te\n0.889726 0.405498 0.366980 Te\n0.401541 0.891790 0.371586 Te\n0.355482 0.356646 0.379168 Te\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Ag",
"Ge",
"Te"
],
"chemical_system": "Ag-Ge-Te",
"density": 6.849807337833671,
"density_atomic": 0.03637213715678983,
"volume": 412.4035916652164,
"volume_molar": 16.557016526249974,
"formula_full": "Ag8 Ge1 Te6",
"formula_reduced": "Ag8GeTe6",
"formula_anonymous": "AB6C8",
"energy": -49.27245469,
"energy_per_atom": -3.2848303126666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.74045469,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001713,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.185000Z",
"spacegroup": 1
},
{
"id": "mp-7232",
"created_at": "2022-09-04T14:41:16.511170Z",
"structure_string": "Cs2 Hg1 O2\n1.0\n-2.270294 2.270294 7.322926\n2.270294 -2.270294 7.322926\n2.270294 2.270294 -7.322926\nCs Hg O\n2 1 2\ndirect\n0.663912 0.663912 0.000000 Cs\n0.336088 0.336088 0.000000 Cs\n0.000000 0.000000 0.000000 Hg\n0.863169 0.863169 0.000000 O\n0.136831 0.136831 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Cs",
"Hg",
"O"
],
"chemical_system": "Cs-Hg-O",
"density": 5.481734956137484,
"density_atomic": 0.03311777602854237,
"volume": 150.97632146828875,
"volume_molar": 18.184013186180895,
"formula_full": "Cs2 Hg1 O2",
"formula_reduced": "Cs2HgO2",
"formula_anonymous": "AB2C2",
"energy": -18.44663567,
"energy_per_atom": -3.689327134,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.07263567,
"band_gap": 2.0689,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001713,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.722000Z",
"spacegroup": 139
}
]
}