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{
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"structure_string": "U8 S12\n1.0\n3.917867 0.000000 0.000000\n0.000000 10.419173 0.000000\n0.000000 0.000000 11.611585\nU S\n8 12\ndirect\n0.750000 0.985119 0.351838 U\n0.750000 0.320361 0.507808 U\n0.250000 0.179639 0.007808 U\n0.250000 0.679639 0.492192 U\n0.250000 0.014881 0.648162 U\n0.250000 0.514881 0.851838 U\n0.750000 0.820361 0.992192 U\n0.750000 0.485119 0.148162 U\n0.750000 0.854261 0.558877 S\n0.750000 0.354261 0.941123 S\n0.250000 0.823718 0.293530 S\n0.250000 0.645739 0.058877 S\n0.250000 0.956085 0.882126 S\n0.250000 0.145739 0.441123 S\n0.750000 0.676282 0.793530 S\n0.750000 0.543915 0.382126 S\n0.250000 0.456085 0.617874 S\n0.750000 0.043915 0.117874 S\n0.750000 0.176282 0.706470 S\n0.250000 0.323718 0.206470 S\n",
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{
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"id": "mp-569756",
"created_at": "2022-09-04T14:40:25.677195Z",
"structure_string": "Ti6 Cl18\n1.0\n3.060997 -5.301803 0.000000\n3.060997 5.301803 0.000000\n0.000000 0.000000 19.635062\nTi Cl\n6 18\ndirect\n0.446565 0.553435 0.333333 Ti\n0.108902 0.891098 0.333333 Ti\n0.108902 0.217805 0.666667 Ti\n0.446565 0.893130 0.666667 Ti\n0.106870 0.553435 0.000000 Ti\n0.782195 0.891098 0.000000 Ti\n0.135396 0.579763 0.262108 Cl\n0.444366 0.864604 0.928775 Cl\n0.777154 0.198389 0.594355 Cl\n0.421235 0.198389 0.738978 Cl\n0.135396 0.555634 0.737892 Cl\n0.420237 0.864604 0.404559 Cl\n0.777154 0.578765 0.405645 Cl\n0.801611 0.222846 0.072312 Cl\n0.444366 0.579763 0.071225 Cl\n0.778437 0.912526 0.738765 Cl\n0.087474 0.865910 0.072099 Cl\n0.134090 0.221563 0.405432 Cl\n0.420237 0.555634 0.595441 Cl\n0.801611 0.578765 0.927688 Cl\n0.134090 0.912526 0.594568 Cl\n0.421235 0.222846 0.261022 Cl\n0.087474 0.221563 0.927901 Cl\n0.778437 0.865910 0.261235 Cl\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Ti",
"Cl"
],
"chemical_system": "Cl-Ti",
"density": 2.4110664485959585,
"density_atomic": 0.03765845328330085,
"volume": 637.3071092285802,
"volume_molar": 15.991471329680019,
"formula_full": "Ti6 Cl18",
"formula_reduced": "TiCl3",
"formula_anonymous": "AB3",
"energy": -129.72088952,
"energy_per_atom": -5.4050370633333324,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.66888952,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0048705,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.429000Z",
"spacegroup": 151
}
]
}