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{
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"structure_string": "Tb10 Si6\n1.0\n4.246529 -7.355204 0.000000\n4.246529 7.355204 0.000000\n0.000000 0.000000 6.414402\nTb Si\n10 6\ndirect\n0.000000 0.756597 0.750000 Tb\n0.000000 0.243403 0.250000 Tb\n0.756597 0.756597 0.250000 Tb\n0.756597 0.000000 0.750000 Tb\n0.243403 0.243403 0.750000 Tb\n0.243403 0.000000 0.250000 Tb\n0.333333 0.666667 0.500000 Tb\n0.666667 0.333333 0.000000 Tb\n0.666667 0.333333 0.500000 Tb\n0.333333 0.666667 0.000000 Tb\n0.394404 0.000000 0.750000 Si\n0.394404 0.394404 0.250000 Si\n0.000000 0.605596 0.250000 Si\n0.000000 0.394404 0.750000 Si\n0.605596 0.605596 0.750000 Si\n0.605596 0.000000 0.250000 Si\n",
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{
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{
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"structure_string": "Tb5 Se2 Cl3 O10\n1.0\n2.754974 6.141194 0.000000\n-2.754974 6.141194 0.000000\n0.000000 0.171402 9.906182\nTb Se Cl O\n5 2 3 10\ndirect\n0.786295 0.786295 0.103217 Tb\n0.098721 0.098721 0.234297 Tb\n0.901279 0.901279 0.765703 Tb\n0.500000 0.500000 0.000000 Tb\n0.213705 0.213705 0.896783 Tb\n0.592390 0.592390 0.683859 Se\n0.407610 0.407610 0.316141 Se\n0.336584 0.336584 0.649525 Cl\n0.663416 0.663416 0.350475 Cl\n0.000000 0.000000 0.500000 Cl\n0.610006 0.101612 0.941172 O\n0.205558 0.683055 0.204180 O\n0.683055 0.205558 0.204180 O\n0.898388 0.389994 0.058828 O\n0.316945 0.794442 0.795820 O\n0.389994 0.898388 0.058828 O\n0.794442 0.316945 0.795820 O\n0.273360 0.273360 0.284100 O\n0.726640 0.726640 0.715900 O\n0.101612 0.610006 0.941172 O\n",
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{
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"created_at": "2022-09-04T14:42:06.496238Z",
"structure_string": "Tb10 Sb2 Pt4\n1.0\n-3.898273 3.898273 6.855757\n3.898273 -3.898273 6.855757\n3.898273 3.898273 -6.855757\nTb Sb Pt\n10 2 4\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.000000 Tb\n0.796880 0.296880 0.816963 Tb\n0.203120 0.703120 0.183037 Tb\n0.479918 0.979918 0.183037 Tb\n0.296880 0.479918 0.500000 Tb\n0.020082 0.203120 0.500000 Tb\n0.520082 0.020082 0.816963 Tb\n0.703120 0.520082 0.500000 Tb\n0.979918 0.796880 0.500000 Tb\n0.250000 0.250000 0.000000 Sb\n0.750000 0.750000 0.000000 Sb\n0.136847 0.636847 0.773694 Pt\n0.863153 0.363153 0.226306 Pt\n0.636847 0.863153 0.500000 Pt\n0.363153 0.136847 0.500000 Pt\n",
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{
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"structure_string": "Tb5 S7\n1.0\n1.913664 6.451114 0.000000\n-1.913664 6.451114 0.000000\n0.000000 2.957595 11.274428\nTb S\n5 7\ndirect\n0.000000 0.000000 0.000000 Tb\n0.112402 0.112402 0.578529 Tb\n0.887598 0.887598 0.421471 Tb\n0.301212 0.301212 0.811586 Tb\n0.698788 0.698788 0.188414 Tb\n0.500000 0.500000 0.500000 S\n0.659844 0.659844 0.948755 S\n0.340156 0.340156 0.051245 S\n0.959032 0.959032 0.785016 S\n0.040968 0.040968 0.214984 S\n0.258937 0.258937 0.351814 S\n0.741063 0.741063 0.648186 S\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Tb",
"S"
],
"chemical_system": "S-Tb",
"density": 6.079014859886533,
"density_atomic": 0.043107846664140005,
"volume": 278.3715942365176,
"volume_molar": 13.969941033982614,
"formula_full": "Tb5 S7",
"formula_reduced": "Tb5S7",
"formula_anonymous": "A5B7",
"energy": -80.50251971,
"energy_per_atom": -6.708543309166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.98151971,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0178439,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.464000Z",
"spacegroup": 12
},
{
"id": "mp-677244",
"created_at": "2022-09-04T14:47:25.043949Z",
"structure_string": "Tb5 Ru2 O12\n1.0\n2.889671 6.299262 0.000000\n-2.889671 6.299262 0.000000\n0.000000 2.133449 7.003698\nTb Ru O\n5 2 12\ndirect\n0.695919 0.695919 0.666237 Tb\n0.700265 0.700265 0.138545 Tb\n0.000000 0.000000 0.000000 Tb\n0.299735 0.299735 0.861455 Tb\n0.304081 0.304081 0.333763 Tb\n0.268997 0.731003 0.500000 Ru\n0.731003 0.268997 0.500000 Ru\n0.400062 0.904120 0.926712 O\n0.564048 0.104853 0.584671 O\n0.895147 0.435952 0.415329 O\n0.095880 0.599938 0.073288 O\n0.999578 0.999578 0.329398 O\n0.500663 0.500663 0.706943 O\n0.904120 0.400062 0.926712 O\n0.104853 0.564048 0.584671 O\n0.435952 0.895147 0.415329 O\n0.599938 0.095880 0.073288 O\n0.499337 0.499337 0.293057 O\n0.000422 0.000422 0.670602 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Tb",
"Ru",
"O"
],
"chemical_system": "O-Ru-Tb",
"density": 7.741901441565684,
"density_atomic": 0.07451747367228964,
"volume": 254.9737539889978,
"volume_molar": 8.081514929617663,
"formula_full": "Tb5 Ru2 O12",
"formula_reduced": "Tb5(RuO6)2",
"formula_anonymous": "A2B5C12",
"energy": -160.55080914,
"energy_per_atom": -8.45004258631579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -152.30680914,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.2169986,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.992000Z",
"spacegroup": 12
}
]
}