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{
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{
"id": "mp-684768",
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"structure_string": "Sm4 O6\n1.0\n5.457020 0.000000 0.000000\n0.000000 5.457020 0.000000\n0.000000 0.000000 5.457020\nSm O\n4 6\ndirect\n0.750000 0.750000 0.250000 Sm\n0.250000 0.750000 0.750000 Sm\n0.750000 0.250000 0.750000 Sm\n0.250000 0.250000 0.250000 Sm\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "Sm4 Sn4 O14\n1.0\n0.000000 5.318057 5.318057\n5.318057 0.000000 5.318057\n5.318057 5.318057 0.000000\nSm Sn O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 Sm\n0.625000 0.125000 0.125000 Sm\n0.125000 0.125000 0.625000 Sm\n0.125000 0.625000 0.125000 Sm\n0.625000 0.625000 0.625000 Sn\n0.125000 0.625000 0.625000 Sn\n0.625000 0.625000 0.125000 Sn\n0.625000 0.125000 0.625000 Sn\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n0.289005 0.289005 0.710995 O\n0.539005 0.539005 0.960995 O\n0.710995 0.289005 0.710995 O\n0.710995 0.289005 0.289005 O\n0.289005 0.710995 0.710995 O\n0.289005 0.710995 0.289005 O\n0.710995 0.710995 0.289005 O\n0.960995 0.539005 0.539005 O\n0.539005 0.960995 0.960995 O\n0.960995 0.960995 0.539005 O\n0.960995 0.539005 0.960995 O\n0.539005 0.960995 0.539005 O\n",
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{
"id": "mp-1518635",
"created_at": "2022-09-04T14:45:29.266236Z",
"structure_string": "Sm1 Ti4 Sn1 O12\n1.0\n0.000000 -3.790108 -3.783411\n0.000000 -3.790108 3.783411\n-7.789219 0.000000 0.000000\nSm Ti Sn O\n1 4 1 12\ndirect\n0.523403 0.476597 0.500000 Sm\n0.501275 0.997924 0.253408 Ti\n0.501275 0.997924 0.746592 Ti\n0.002076 0.498725 0.746592 Ti\n0.002076 0.498725 0.253408 Ti\n0.979130 0.020870 -0.000000 Sn\n0.299450 0.303657 0.263550 O\n0.696343 0.700550 0.263550 O\n0.696343 0.700550 0.736450 O\n0.299450 0.303657 0.736450 O\n0.173062 0.826938 0.180809 O\n0.779903 0.220097 0.294047 O\n0.779903 0.220097 0.705953 O\n0.173062 0.826938 0.819191 O\n0.602667 0.006992 -0.000000 O\n0.451462 0.949990 0.500000 O\n0.993008 0.397333 0.000000 O\n0.050010 0.548538 0.500000 O\n",
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{
"id": "mp-754414",
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"structure_string": "Sr4 Sm8 O16\n1.0\n3.521878 0.000000 0.000000\n0.000000 10.351665 0.000000\n0.000000 0.000000 12.259522\nSr Sm O\n4 8 16\ndirect\n0.750000 0.246799 0.648629 Sr\n0.250000 0.253201 0.148629 Sr\n0.750000 0.746799 0.851371 Sr\n0.250000 0.753201 0.351371 Sr\n0.750000 0.077644 0.887588 Sm\n0.750000 0.078195 0.388223 Sm\n0.250000 0.421805 0.888223 Sm\n0.250000 0.422357 0.387588 Sm\n0.750000 0.577643 0.612412 Sm\n0.750000 0.578195 0.111777 Sm\n0.250000 0.921805 0.611777 Sm\n0.250000 0.922357 0.112412 Sm\n0.250000 0.018408 0.282981 O\n0.750000 0.076415 0.078058 O\n0.250000 0.127929 0.522238 O\n0.250000 0.209995 0.819878 O\n0.750000 0.290005 0.319878 O\n0.750000 0.372071 0.022238 O\n0.250000 0.423585 0.578058 O\n0.750000 0.481592 0.782981 O\n0.250000 0.518408 0.217019 O\n0.750000 0.576415 0.421942 O\n0.250000 0.627929 0.977762 O\n0.250000 0.709995 0.680122 O\n0.750000 0.790005 0.180122 O\n0.750000 0.872071 0.477762 O\n0.250000 0.923585 0.921942 O\n0.750000 0.981592 0.717019 O\n",
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"structure_string": "Sr2 Sm4 O8\n1.0\n1.735300 -5.770245 0.000000\n1.735300 5.770245 0.000000\n0.000000 0.000000 11.397196\nSr Sm O\n2 4 8\ndirect\n0.888112 0.111888 0.250000 Sr\n0.111888 0.888112 0.750000 Sr\n0.632690 0.367310 0.426308 Sm\n0.632690 0.367310 0.073692 Sm\n0.367310 0.632690 0.573692 Sm\n0.367310 0.632690 0.926308 Sm\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.538418 0.461582 0.250000 O\n0.735911 0.264089 0.610545 O\n0.735911 0.264089 0.889455 O\n0.461582 0.538418 0.750000 O\n0.264089 0.735911 0.389455 O\n0.264089 0.735911 0.110545 O\n",
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{
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{
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"structure_string": "Sr1 Sm1 Ti4 O12\n1.0\n5.497502 0.000000 0.000000\n0.000000 5.497502 0.000000\n0.000000 0.000000 7.774647\nSr Sm Ti O\n1 1 4 12\ndirect\n-0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sm\n0.000000 0.500000 0.748677 Ti\n-0.000000 0.500000 0.251323 Ti\n0.500000 -0.000000 0.748677 Ti\n0.500000 0.000000 0.251323 Ti\n0.255696 0.255696 0.761361 O\n0.255696 0.255696 0.238639 O\n0.744304 0.744304 0.761361 O\n0.744304 0.744304 0.238639 O\n0.744304 0.255696 0.761361 O\n0.744304 0.255696 0.238639 O\n0.255696 0.744304 0.761361 O\n0.255696 0.744304 0.238639 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 -0.000000 0.500000 O\n0.500000 -0.000000 0.000000 O\n",
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{
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"volume": 133.08220088944174,
"volume_molar": 8.014397464068153,
"formula_full": "Sr1 Sm1 Zr1 Ti1 O6",
"formula_reduced": "SrSmZrTiO6",
"formula_anonymous": "ABCDE6",
"energy": -87.17014213,
"energy_per_atom": -8.717014213,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.04814213,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032334,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.524000Z",
"spacegroup": 216
}
]
}