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{
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{
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"formula_full": "Sm16 O24",
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{
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"spacegroup": 225
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{
"id": "mp-2883",
"created_at": "2022-09-04T14:43:17.892906Z",
"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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"formula_full": "Sm4 Sn4 O14",
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{
"id": "mp-1518635",
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"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-755420",
"created_at": "2022-09-04T14:39:35.464934Z",
"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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{
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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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"formation_energy_per_atom": null,
"energy_uncorrected": -145.80736162,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9999996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.938000Z",
"spacegroup": 123
},
{
"id": "mp-1516441",
"created_at": "2022-09-04T14:41:02.959168Z",
"structure_string": "Sr1 Sm1 Zr1 Ti1 O6\n1.0\n-0.000000 -4.052254 -4.052254\n4.052254 -0.000000 -4.052254\n4.052254 -4.052254 0.000000\nSr Sm Zr Ti O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sm\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 -0.000000 Ti\n0.756915 0.243085 0.243085 O\n0.243085 0.756915 0.756915 O\n0.756915 0.243085 0.756915 O\n0.243085 0.756915 0.243085 O\n0.756915 0.756915 0.243085 O\n0.243085 0.243085 0.756915 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Sm",
"Zr",
"Ti",
"O"
],
"chemical_system": "O-Sm-Sr-Ti-Zr",
"density": 5.902719474015035,
"density_atomic": 0.07514152856780237,
"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
}
]
}