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{
"id": "mp-20241",
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"structure_string": "Mg4 P6 Rh7\n1.0\n-3.958611 3.958611 3.958611\n3.958611 -3.958611 3.958611\n3.958611 3.958611 -3.958611\nMg P Rh\n4 6 7\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.318903 0.000000 0.318903 P\n0.681097 0.000000 0.681097 P\n0.000000 0.681097 0.681097 P\n0.000000 0.318903 0.318903 P\n0.681097 0.681097 0.000000 P\n0.318903 0.318903 0.000000 P\n0.000000 0.000000 0.000000 Rh\n0.250000 0.750000 0.500000 Rh\n0.250000 0.500000 0.750000 Rh\n0.500000 0.750000 0.250000 Rh\n0.500000 0.250000 0.750000 Rh\n0.750000 0.250000 0.500000 Rh\n0.750000 0.500000 0.250000 Rh\n",
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{
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{
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"structure_string": "Er4 Ga12 Pt1\n1.0\n-4.306284 4.306284 4.306284\n4.306284 -4.306284 4.306284\n4.306284 4.306284 -4.306284\nEr Ga Pt\n4 12 1\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.500000 Er\n0.000000 0.500000 0.000000 Er\n0.500000 0.000000 0.000000 Er\n0.000000 0.296749 0.296749 Ga\n0.000000 0.703251 0.703251 Ga\n0.296749 0.000000 0.296749 Ga\n0.703251 0.000000 0.703251 Ga\n0.296749 0.296749 0.000000 Ga\n0.703251 0.703251 0.000000 Ga\n0.500000 0.750000 0.250000 Ga\n0.500000 0.250000 0.750000 Ga\n0.250000 0.500000 0.750000 Ga\n0.750000 0.500000 0.250000 Ga\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Ga\n0.000000 0.000000 0.000000 Pt\n",
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"formula_full": "Er4 Ga12 Pt1",
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{
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{
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"structure_string": "Sr3 La1 Mn4 O12\n1.0\n-3.894723 3.894723 3.894723\n3.894723 -3.894723 3.894723\n3.894723 3.894723 -3.894723\nSr La Mn O\n3 1 4 12\ndirect\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 La\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.245537 0.754463 O\n0.491074 0.245537 0.245537 O\n0.000000 0.754463 0.245537 O\n0.508926 0.754463 0.754463 O\n0.754463 0.245537 0.000000 O\n0.245537 0.245537 0.491074 O\n0.754463 0.754463 0.508926 O\n0.245537 0.754463 0.000000 O\n0.754463 0.508926 0.754463 O\n0.245537 0.491074 0.245537 O\n0.754463 0.000000 0.245537 O\n0.245537 0.000000 0.754463 O\n",
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"formula_full": "Sr3 La1 Mn4 O12",
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{
"id": "mp-639741",
"created_at": "2022-09-04T14:40:42.987256Z",
"structure_string": "Si24 O48\n1.0\n-7.512857 7.512857 7.512857\n7.512857 -7.512857 7.512857\n7.512857 7.512857 -7.512857\nSi O\n24 48\ndirect\n0.500000 0.646235 0.353765 Si\n0.707530 0.353765 0.853765 Si\n0.292470 0.146235 0.646235 Si\n0.853765 0.146235 0.500000 Si\n0.353765 0.853765 0.707530 Si\n0.646235 0.292470 0.146235 Si\n0.146235 0.500000 0.853765 Si\n0.353765 0.500000 0.646235 Si\n0.646235 0.353765 0.500000 Si\n0.146235 0.646235 0.292470 Si\n0.853765 0.707530 0.353765 Si\n0.500000 0.853765 0.146235 Si\n0.500000 0.353765 0.646235 Si\n0.292470 0.646235 0.146235 Si\n0.707530 0.853765 0.353765 Si\n0.146235 0.853765 0.500000 Si\n0.646235 0.146235 0.292470 Si\n0.353765 0.707530 0.853765 Si\n0.853765 0.500000 0.146235 Si\n0.646235 0.500000 0.353765 Si\n0.353765 0.646235 0.500000 Si\n0.853765 0.353765 0.707530 Si\n0.146235 0.292470 0.646235 Si\n0.500000 0.146235 0.853765 Si\n0.465499 0.670034 0.465499 O\n0.795466 0.465499 0.000000 O\n0.204534 0.204534 0.670034 O\n0.795466 0.000000 0.465499 O\n0.465499 0.000000 0.795466 O\n0.670034 0.204534 0.204534 O\n0.000000 0.465499 0.795466 O\n0.465499 0.465499 0.670034 O\n0.670034 0.465499 0.465499 O\n0.000000 0.204534 0.534501 O\n0.534501 0.204534 0.000000 O\n0.000000 0.534501 0.204534 O\n0.795466 0.795466 0.329966 O\n0.204534 0.534501 0.000000 O\n0.329966 0.795466 0.795466 O\n0.534501 0.000000 0.204534 O\n0.795466 0.329966 0.795466 O\n0.204534 0.000000 0.534501 O\n0.000000 0.795466 0.465499 O\n0.329966 0.534501 0.534501 O\n0.204534 0.670034 0.204534 O\n0.534501 0.329966 0.534501 O\n0.465499 0.795466 0.000000 O\n0.534501 0.534501 0.329966 O\n0.619972 0.777184 0.397155 O\n0.619972 0.397155 0.777184 O\n0.380028 0.157212 0.777184 O\n0.842788 0.222816 0.619972 O\n0.397155 0.777184 0.619972 O\n0.777184 0.380028 0.157212 O\n0.222816 0.619972 0.842788 O\n0.397155 0.619972 0.777184 O\n0.777184 0.397155 0.619972 O\n0.777184 0.157212 0.380028 O\n0.602845 0.380028 0.222816 O\n0.222816 0.602845 0.380028 O\n0.842788 0.619972 0.222816 O\n0.157212 0.380028 0.777184 O\n0.222816 0.842788 0.619972 O\n0.380028 0.777184 0.157212 O\n0.619972 0.222816 0.842788 O\n0.380028 0.222816 0.602845 O\n0.777184 0.619972 0.397155 O\n0.222816 0.380028 0.602845 O\n0.157212 0.777184 0.380028 O\n0.602845 0.222816 0.380028 O\n0.619972 0.842788 0.222816 O\n0.380028 0.602845 0.222816 O\n",
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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": "Zr6 B1 Cl18 O24\n1.0\n-6.992548 6.992548 6.992548\n6.992548 -6.992548 6.992548\n6.992548 6.992548 -6.992548\nZr B Cl O\n6 1 18 24\ndirect\n0.180204 0.000000 0.180204 Zr\n0.000000 0.180204 0.180204 Zr\n0.819796 0.819796 0.000000 Zr\n0.819796 0.000000 0.819796 Zr\n0.180204 0.180204 0.000000 Zr\n0.000000 0.819796 0.819796 Zr\n0.000000 0.000000 0.000000 B\n0.000000 0.818242 0.181758 Cl\n0.181758 0.181758 0.363516 Cl\n0.818242 0.000000 0.181758 Cl\n0.000000 0.181758 0.818242 Cl\n0.818242 0.181758 0.000000 Cl\n0.181758 0.363516 0.181758 Cl\n0.363516 0.181758 0.181758 Cl\n0.181758 0.818242 0.000000 Cl\n0.181758 0.000000 0.818242 Cl\n0.636484 0.818242 0.818242 Cl\n0.818242 0.818242 0.636484 Cl\n0.818242 0.636484 0.818242 Cl\n0.351271 0.000000 0.351271 Cl\n0.000000 0.351271 0.351271 Cl\n0.648729 0.648729 0.000000 Cl\n0.648729 0.000000 0.648729 Cl\n0.351271 0.351271 0.000000 Cl\n0.000000 0.648729 0.648729 Cl\n0.303348 0.000000 0.608470 O\n0.000000 0.303348 0.608470 O\n0.696652 0.696652 0.305122 O\n0.696652 0.305122 0.696652 O\n0.000000 0.608470 0.303348 O\n0.303348 0.608470 0.000000 O\n0.608470 0.000000 0.303348 O\n0.305122 0.696652 0.696652 O\n0.608470 0.303348 0.000000 O\n0.391530 0.694878 0.391530 O\n0.694878 0.391530 0.391530 O\n0.391530 0.391530 0.694878 O\n0.696652 0.000000 0.391530 O\n0.000000 0.696652 0.391530 O\n0.303348 0.303348 0.694878 O\n0.303348 0.694878 0.303348 O\n0.000000 0.391530 0.696652 O\n0.696652 0.391530 0.000000 O\n0.391530 0.000000 0.696652 O\n0.694878 0.303348 0.303348 O\n0.391530 0.696652 0.000000 O\n0.608470 0.305122 0.608470 O\n0.305122 0.608470 0.608470 O\n0.608470 0.608470 0.305122 O\n",
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"elements": [
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],
"chemical_system": "B-Cl-O-Zr",
"density": 1.9187606063551437,
"density_atomic": 0.035828590222995976,
"volume": 1367.6228870582293,
"volume_molar": 16.808199045841302,
"formula_full": "Zr6 B1 Cl18 O24",
"formula_reduced": "Zr6B(Cl3O4)6",
"formula_anonymous": "AB6C18D24",
"energy": -254.65350864,
"energy_per_atom": -5.197010380408163,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.78950864,
"band_gap": 1.2521,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.9820467,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.911000Z",
"spacegroup": 229
},
{
"id": "mp-1025168",
"created_at": "2022-09-04T14:40:55.892037Z",
"structure_string": "Ru1 F6\n1.0\n-3.159420 3.159420 3.159420\n3.159420 -3.159420 3.159420\n3.159421 3.159420 -3.159420\nRu F\n1 6\ndirect\n0.000000 0.000000 0.000000 Ru\n0.000000 0.294062 0.294062 F\n0.000000 0.705938 0.705938 F\n0.294062 0.000000 0.294062 F\n0.705938 0.000000 0.705938 F\n0.294062 0.294062 0.000000 F\n0.705938 0.705938 0.000000 F\n",
"nsites": 7,
"nelements": 2,
"elements": [
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],
"chemical_system": "F-Ru",
"density": 2.830918955006563,
"density_atomic": 0.055490148989559805,
"volume": 126.14851694337702,
"volume_molar": 10.85263036711802,
"formula_full": "Ru1 F6",
"formula_reduced": "RuF6",
"formula_anonymous": "AB6",
"energy": -34.06296499,
"energy_per_atom": -4.866137855714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.29096499,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.0036712,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.024000Z",
"spacegroup": 229
}
]
}