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{
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{
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{
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"created_at": "2022-09-04T14:44:17.361540Z",
"structure_string": "Ti4 Te6\n1.0\n6.625711 -3.391029 0.000000\n6.625711 3.391029 0.000000\n4.890188 0.000000 5.611166\nTi Te\n4 6\ndirect\n0.500000 0.500000 0.500000 Ti\n0.159779 0.159779 0.159779 Ti\n0.840221 0.840221 0.840221 Ti\n0.000000 0.000000 0.000000 Ti\n0.923245 0.574295 0.264345 Te\n0.264345 0.923245 0.574295 Te\n0.574295 0.264345 0.923245 Te\n0.425705 0.735655 0.076755 Te\n0.735655 0.076755 0.425705 Te\n0.076755 0.425705 0.735655 Te\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Ti",
"Te"
],
"chemical_system": "Te-Ti",
"density": 6.302963434426956,
"density_atomic": 0.039660016864391454,
"volume": 252.14311013010308,
"volume_molar": 15.184413008676627,
"formula_full": "Ti4 Te6",
"formula_reduced": "Ti2Te3",
"formula_anonymous": "A2B3",
"energy": -60.20207453,
"energy_per_atom": -6.020207452999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.67007453,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0165421,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.193000Z",
"spacegroup": 148
},
{
"id": "mp-15669",
"created_at": "2022-09-04T14:45:00.369331Z",
"structure_string": "Ti3 Te4\n1.0\n1.906920 7.206301 0.000000\n-1.906920 7.206301 0.000000\n0.000000 3.442860 6.187362\nTi Te\n3 4\ndirect\n0.000000 0.000000 0.000000 Ti\n0.247185 0.247185 0.704817 Ti\n0.752815 0.752815 0.295183 Ti\n0.365191 0.365191 0.958981 Te\n0.634809 0.634809 0.041019 Te\n0.892997 0.892997 0.448494 Te\n0.107003 0.107003 0.551506 Te\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Ti",
"Te"
],
"chemical_system": "Te-Ti",
"density": 6.386267658048584,
"density_atomic": 0.04116400731308714,
"volume": 170.0514711009322,
"volume_molar": 14.629627077355513,
"formula_full": "Ti3 Te4",
"formula_reduced": "Ti3Te4",
"formula_anonymous": "A3B4",
"energy": -42.976520400000005,
"energy_per_atom": -6.139502914285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.2885204,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0858585,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:49.602000Z",
"spacegroup": 12
}
]
}