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{
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{
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{
"id": "mp-1218855",
"created_at": "2022-09-04T14:45:52.893526Z",
"structure_string": "Sr2 Al1 Ga3\n1.0\n2.201595 -3.813274 0.000000\n2.201595 3.813274 0.000000\n0.000000 0.000000 9.517331\nSr Al Ga\n2 1 3\ndirect\n0.000000 0.000000 0.750154 Sr\n0.000000 0.000000 0.249846 Sr\n0.333333 0.666667 0.500000 Al\n0.333333 0.666667 0.000000 Ga\n0.666667 0.333333 0.500000 Ga\n0.666667 0.333333 0.000000 Ga\n",
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{
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"structure_string": "Y4 C12 O32\n1.0\n7.286308 0.000000 0.000000\n0.000000 8.993958 0.000000\n0.000000 0.000000 12.608301\nY C O\n4 12 32\ndirect\n0.746546 0.458959 0.797041 Y\n0.253454 0.958959 0.702959 Y\n0.753454 0.541041 0.297041 Y\n0.246546 0.041041 0.202959 Y\n0.932708 0.297503 0.052768 C\n0.067292 0.797503 0.447232 C\n0.567292 0.702497 0.552768 C\n0.432708 0.202497 0.947232 C\n0.951656 0.788499 0.041837 C\n0.048344 0.288499 0.458163 C\n0.548344 0.211501 0.541837 C\n0.451656 0.711501 0.958163 C\n0.973245 0.141618 0.752166 C\n0.026755 0.641618 0.747834 C\n0.526755 0.858382 0.252166 C\n0.473245 0.358382 0.247834 C\n0.857057 0.370015 0.988686 O\n0.142943 0.870015 0.511314 O\n0.642943 0.629985 0.488686 O\n0.357057 0.129985 0.011314 O\n0.006476 0.207327 0.105315 O\n0.993524 0.707327 0.394685 O\n0.493524 0.792673 0.605315 O\n0.506476 0.292673 0.894685 O\n0.879159 0.720251 0.975001 O\n0.120841 0.220251 0.524999 O\n0.620841 0.279749 0.475001 O\n0.379159 0.779749 0.024999 O\n0.024819 0.865263 0.104745 O\n0.975181 0.365263 0.395255 O\n0.475181 0.134737 0.604745 O\n0.524819 0.634737 0.895255 O\n0.843157 0.237690 0.757875 O\n0.156843 0.737690 0.742125 O\n0.656843 0.762310 0.257875 O\n0.343157 0.262310 0.242125 O\n0.954082 0.023415 0.694151 O\n0.045918 0.523415 0.805849 O\n0.545918 0.976585 0.194151 O\n0.454082 0.476585 0.305849 O\n0.569582 0.477654 0.664104 O\n0.430418 0.977654 0.835896 O\n0.930418 0.522346 0.164104 O\n0.069582 0.022346 0.335896 O\n0.870472 0.658663 0.698838 O\n0.129528 0.158663 0.801162 O\n0.629528 0.341337 0.198838 O\n0.370472 0.841337 0.301162 O\n",
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{
"id": "mp-761151",
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"structure_string": "Zr6 O11\n1.0\n3.633882 0.000000 0.000000\n0.000000 3.637053 0.000000\n0.000000 0.000000 15.778373\nZr O\n6 11\ndirect\n0.000000 0.500000 0.075661 Zr\n0.000000 0.500000 0.410896 Zr\n0.000000 0.500000 0.745455 Zr\n0.500000 0.000000 0.243143 Zr\n0.500000 0.000000 0.578671 Zr\n0.500000 0.000000 0.910969 Zr\n0.000000 0.000000 0.137975 O\n0.000000 0.000000 0.644686 O\n0.000000 0.000000 0.476958 O\n0.000000 0.000000 0.812491 O\n0.000000 0.000000 0.308331 O\n0.500000 0.500000 0.678211 O\n0.500000 0.500000 0.008927 O\n0.500000 0.500000 0.177412 O\n0.500000 0.500000 0.344586 O\n0.500000 0.500000 0.511307 O\n0.500000 0.500000 0.844510 O\n",
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{
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"structure_string": "Th1 Si2 Ir2\n1.0\n-2.120986 2.120986 5.006559\n2.120986 -2.120986 5.006559\n2.120986 2.120986 -5.006559\nTh Si Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.250000 0.750000 0.500000 Si\n0.750000 0.250000 0.500000 Si\n0.630932 0.630932 0.000000 Ir\n0.369068 0.369068 0.000000 Ir\n",
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{
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{
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"id": "mp-1078239",
"created_at": "2022-09-04T14:45:35.928916Z",
"structure_string": "W2 Br8\n1.0\n3.443114 6.794835 0.000000\n-3.443114 6.794835 0.000000\n0.000000 5.914113 6.988757\nW Br\n2 8\ndirect\n0.699473 0.300527 0.000000 W\n0.300527 0.699473 0.000000 W\n0.760261 0.286546 0.711089 Br\n0.713454 0.239739 0.288911 Br\n0.239739 0.713454 0.288911 Br\n0.286546 0.760261 0.711089 Br\n0.702444 0.702444 0.828628 Br\n0.297556 0.297556 0.171372 Br\n0.832995 0.832995 0.141737 Br\n0.167005 0.167005 0.858263 Br\n",
"nsites": 10,
"nelements": 2,
"elements": [
"W",
"Br"
],
"chemical_system": "Br-W",
"density": 5.113053780580444,
"density_atomic": 0.030580159528088336,
"volume": 327.0094124530269,
"volume_molar": 19.692967116370248,
"formula_full": "W2 Br8",
"formula_reduced": "WBr4",
"formula_anonymous": "AB4",
"energy": -47.99511693,
"energy_per_atom": -4.799511693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.72311693,
"band_gap": 0.1962999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001321,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.687000Z",
"spacegroup": 12
},
{
"id": "mp-1103015",
"created_at": "2022-09-04T14:45:35.794045Z",
"structure_string": "Tm3 Fe9\n1.0\n-2.530261 -4.382540 0.000000\n2.530261 -4.382540 0.000000\n0.000000 -2.921693 8.012862\nTm Fe\n3 9\ndirect\n0.141908 0.141908 0.574275 Tm\n0.858092 0.858092 0.425725 Tm\n0.000000 0.000000 0.000000 Tm\n0.082174 0.581732 0.754361 Fe\n0.581732 0.581732 0.754361 Fe\n0.581732 0.082174 0.754361 Fe\n0.917826 0.418268 0.245639 Fe\n0.418268 0.418268 0.245639 Fe\n0.418268 0.917826 0.245639 Fe\n0.332693 0.332693 0.001921 Fe\n0.667307 0.667307 0.998079 Fe\n0.500000 0.500000 0.500000 Fe\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Tm",
"Fe"
],
"chemical_system": "Fe-Tm",
"density": 9.432065576273075,
"density_atomic": 0.06752621029127304,
"volume": 177.70877335242457,
"volume_molar": 8.91822706179365,
"formula_full": "Tm3 Fe9",
"formula_reduced": "TmFe3",
"formula_anonymous": "AB3",
"energy": -91.02840682,
"energy_per_atom": -7.585700568333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.02840682,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.1462388,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.420000Z",
"spacegroup": 166
}
]
}