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"structure_string": "Ti4 S8\n1.0\n6.432130 0.301438 -1.167156\n-2.751332 5.440819 0.310017\n-1.652372 -0.354839 8.746512\nTi S\n4 8\ndirect\n0.203996 0.500223 0.372937 Ti\n0.000000 0.000000 0.000000 Ti\n0.796004 0.499777 0.627063 Ti\n0.000000 0.000000 0.500000 Ti\n0.919066 0.132378 0.216667 S\n0.094387 0.375312 0.612839 S\n0.161750 0.749487 0.149208 S\n0.597268 0.787870 0.503097 S\n0.402732 0.212130 0.496903 S\n0.838250 0.250513 0.850792 S\n0.905613 0.624688 0.387161 S\n0.080934 0.867622 0.783333 S\n",
"nsites": 12,
"nelements": 2,
"elements": [
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"S"
],
"chemical_system": "S-Ti",
"density": 2.4610659063240767,
"density_atomic": 0.03969986333377416,
"volume": 302.2680430688322,
"volume_molar": 15.169172521752081,
"formula_full": "Ti4 S8",
"formula_reduced": "TiS2",
"formula_anonymous": "AB2",
"energy": -79.18624529,
"energy_per_atom": -6.598853774166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.16224529,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003632,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.362000Z",
"spacegroup": 2
},
{
"id": "mp-1101258",
"created_at": "2022-09-04T14:42:26.752323Z",
"structure_string": "Ti3 S6\n1.0\n1.710265 -2.962266 0.000000\n1.710265 2.962266 0.000000\n0.000000 0.000000 20.182872\nTi S\n3 6\ndirect\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.854439 Ti\n0.000000 0.000000 0.145561 Ti\n0.333333 0.666667 0.570195 S\n0.333333 0.666667 0.924432 S\n0.333333 0.666667 0.215751 S\n0.666667 0.333333 0.784249 S\n0.666667 0.333333 0.075568 S\n0.666667 0.333333 0.429805 S\n",
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"nelements": 2,
"elements": [
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"S"
],
"chemical_system": "S-Ti",
"density": 2.7282007137692332,
"density_atomic": 0.04400905932889769,
"volume": 204.50334856601503,
"volume_molar": 13.683866121732075,
"formula_full": "Ti3 S6",
"formula_reduced": "TiS2",
"formula_anonymous": "AB2",
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"energy_per_atom": -6.995288081111111,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -59.93959273,
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"total_magnetization": 0.0335174,
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"updated_at": "2021-11-28T01:35:47.263000Z",
"spacegroup": 164
}
]
}