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{
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{
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{
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{
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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": "Tb10 Ru4\n1.0\n0.000000 6.381871 0.000000\n0.009502 0.000000 7.310350\n7.867213 -3.190936 -0.982081\nTb Ru\n10 4\ndirect\n0.977577 0.915752 0.186674 Tb\n0.790903 0.584248 0.813326 Tb\n0.022423 0.084248 0.813326 Tb\n0.209097 0.415752 0.186674 Tb\n0.641139 0.814106 0.435165 Tb\n0.205974 0.685894 0.564835 Tb\n0.358861 0.185894 0.564835 Tb\n0.794026 0.314106 0.435165 Tb\n0.418799 0.750000 0.000000 Tb\n0.581201 0.250000 0.000000 Tb\n0.822517 0.575689 0.220110 Ru\n0.602407 0.924311 0.779890 Ru\n0.177483 0.424311 0.779890 Ru\n0.397593 0.075689 0.220110 Ru\n",
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"formula_full": "Tb10 Ru4",
"formula_reduced": "Tb5Ru2",
"formula_anonymous": "A2B5",
"energy": -88.19419252,
"energy_per_atom": -6.29958518,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.19419252,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039521,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:42.816000Z",
"spacegroup": 15
},
{
"id": "mp-560977",
"created_at": "2022-09-04T14:42:51.187601Z",
"structure_string": "K2 Ti2 P2 S10\n1.0\n3.585118 8.997052 0.000000\n-3.585118 8.997052 0.000000\n0.000000 0.991095 6.503381\nK Ti P S\n2 2 2 10\ndirect\n0.769034 0.769034 0.734682 K\n0.230966 0.230966 0.265318 K\n0.778138 0.221862 0.500000 Ti\n0.221862 0.778138 0.500000 Ti\n0.368081 0.368081 0.708138 P\n0.631919 0.631919 0.291862 P\n0.817449 0.353062 0.176770 S\n0.744345 0.744345 0.245169 S\n0.182551 0.646938 0.823230 S\n0.416020 0.416020 0.398886 S\n0.646938 0.182551 0.823230 S\n0.939937 0.939937 0.330947 S\n0.060063 0.060063 0.669053 S\n0.583980 0.583980 0.601114 S\n0.353062 0.817449 0.176770 S\n0.255655 0.255655 0.754831 S\n",
"nsites": 16,
"nelements": 4,
"elements": [
"K",
"Ti",
"P",
"S"
],
"chemical_system": "K-P-S-Ti",
"density": 2.202740490524101,
"density_atomic": 0.03813705068754946,
"volume": 419.53952158192175,
"volume_molar": 15.790787833433694,
"formula_full": "K2 Ti2 P2 S10",
"formula_reduced": "KTiPS5",
"formula_anonymous": "ABCD5",
"energy": -90.09593196,
"energy_per_atom": -5.6309957475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.06593196,
"band_gap": 1.2217,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016226,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.474000Z",
"spacegroup": 12
}
]
}