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{
"id": "mp-13089",
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{
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{
"id": "mp-615529",
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"structure_string": "Os4 Pt2 C20 O20\n1.0\n7.144748 0.000000 0.000000\n2.464704 8.779054 0.000000\n1.905036 1.514966 12.843943\nOs Pt C O\n4 2 20 20\ndirect\n0.625327 0.619529 0.698336 Os\n0.417930 0.834808 0.848651 Os\n0.374673 0.380471 0.301664 Os\n0.582070 0.165192 0.151349 Os\n0.643656 0.112809 0.359155 Pt\n0.356344 0.887191 0.640845 Pt\n0.774958 0.480694 0.800997 C\n0.277802 0.476371 0.425615 C\n0.722198 0.523629 0.574385 C\n0.408561 0.520545 0.723561 C\n0.379637 0.838545 0.501879 C\n0.799723 0.260835 0.140047 C\n0.806389 0.748929 0.655641 C\n0.620363 0.161455 0.498121 C\n0.622478 0.944663 0.813457 C\n0.193611 0.251071 0.344359 C\n0.832244 0.920091 0.349848 C\n0.200277 0.739165 0.859953 C\n0.471193 0.285878 0.030670 C\n0.225042 0.519306 0.199003 C\n0.167756 0.079909 0.650152 C\n0.254013 0.007811 0.911060 C\n0.528807 0.714122 0.969330 C\n0.591439 0.479455 0.276439 C\n0.745987 0.992189 0.088940 C\n0.377522 0.055337 0.186543 C\n0.841253 0.888030 0.047715 O\n0.608506 0.193120 0.581837 O\n0.714047 0.543192 0.267860 O\n0.285953 0.456808 0.732140 O\n0.064891 0.689369 0.869675 O\n0.949958 0.804670 0.347122 O\n0.783400 0.468346 0.497694 O\n0.391494 0.806880 0.418163 O\n0.263228 0.982905 0.201854 O\n0.860521 0.400918 0.865811 O\n0.050042 0.195330 0.652878 O\n0.736772 0.017095 0.798146 O\n0.139479 0.599082 0.134189 O\n0.596601 0.639261 0.041497 O\n0.082917 0.178517 0.378114 O\n0.935109 0.310631 0.130325 O\n0.917083 0.821483 0.621886 O\n0.216600 0.531654 0.502306 O\n0.158747 0.111970 0.952285 O\n0.403399 0.360739 0.958503 O\n",
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"formula_full": "Os4 Pt2 C20 O20",
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{
"id": "mp-1224175",
"created_at": "2022-09-04T14:45:27.734410Z",
"structure_string": "In3 Cu1 Se5\n1.0\n5.890873 0.000000 0.000000\n2.920527 6.592481 0.000000\n2.903654 0.043662 6.644280\nIn Cu Se\n3 1 5\ndirect\n0.806511 0.812045 0.589166 In\n0.623350 0.598626 0.201292 In\n0.397654 0.383031 0.806156 In\n0.978485 0.008978 0.002426 Cu\n0.056788 0.270192 0.117092 Se\n0.882011 0.104088 0.696928 Se\n0.635408 0.929014 0.291225 Se\n0.421323 0.718231 0.906065 Se\n0.248471 0.475796 0.489650 Se\n",
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"volume": 258.0337254884972,
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"formula_full": "In3 Cu1 Se5",
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{
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"structure_string": "Fe10 B12 O36\n1.0\n3.912037 0.000000 0.000000\n0.000000 11.969284 0.000000\n0.000000 0.000000 15.932559\nFe B O\n10 12 36\ndirect\n0.000000 0.370111 0.616134 Fe\n0.000000 0.370111 0.383866 Fe\n0.500000 0.629889 0.883866 Fe\n0.500000 0.629889 0.116134 Fe\n0.000000 0.446743 0.809671 Fe\n0.000000 0.446743 0.190329 Fe\n0.500000 0.553257 0.690329 Fe\n0.500000 0.553257 0.309671 Fe\n0.000000 0.490958 0.000000 Fe\n0.500000 0.509042 0.500000 Fe\n0.000000 0.120744 0.625185 B\n0.000000 0.120744 0.374815 B\n0.500000 0.879256 0.874815 B\n0.500000 0.879256 0.125185 B\n0.000000 0.201574 0.767493 B\n0.000000 0.201574 0.232507 B\n0.500000 0.798426 0.732507 B\n0.500000 0.798426 0.267493 B\n0.000000 0.245819 0.922610 B\n0.000000 0.245819 0.077390 B\n0.500000 0.754181 0.577390 B\n0.500000 0.754181 0.422610 B\n0.500000 0.543573 0.000000 O\n0.000000 0.456427 0.500000 O\n0.500000 0.481598 0.807164 O\n0.500000 0.481598 0.192836 O\n0.000000 0.518402 0.692836 O\n0.000000 0.518402 0.307164 O\n0.500000 0.415618 0.609813 O\n0.500000 0.415618 0.390187 O\n0.000000 0.584382 0.890187 O\n0.000000 0.584382 0.109813 O\n0.000000 0.361104 0.915793 O\n0.000000 0.361104 0.084207 O\n0.500000 0.638896 0.584207 O\n0.500000 0.638896 0.415793 O\n0.000000 0.309866 0.738257 O\n0.000000 0.309866 0.261743 O\n0.500000 0.690134 0.761743 O\n0.500000 0.690134 0.238257 O\n0.000000 0.218242 0.581290 O\n0.000000 0.218242 0.418710 O\n0.500000 0.781758 0.918710 O\n0.500000 0.781758 0.081290 O\n0.000000 0.195161 0.000000 O\n0.500000 0.804839 0.500000 O\n0.000000 0.113705 0.712439 O\n0.000000 0.113705 0.287561 O\n0.500000 0.886295 0.787561 O\n0.500000 0.886295 0.212439 O\n0.000000 0.178609 0.852322 O\n0.000000 0.178609 0.147678 O\n0.500000 0.821391 0.647678 O\n0.500000 0.821391 0.352322 O\n0.000000 0.020015 0.584265 O\n0.000000 0.020015 0.415735 O\n0.500000 0.979985 0.915735 O\n0.500000 0.979985 0.084265 O\n",
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{
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{
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{
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{
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"structure_string": "Sm2 Bi2 Ru4 O14\n1.0\n-5.187129 -0.033246 -5.190992\n5.187129 -5.190992 -0.033246\n-5.187129 -5.190992 -0.033246\nSm Bi Ru O\n2 2 4 14\ndirect\n0.250000 0.875000 0.375000 Sm\n0.750000 0.375000 0.375000 Sm\n0.750000 0.375000 0.875000 Bi\n0.250000 0.375000 0.375000 Bi\n0.750000 0.875000 0.375000 Ru\n0.250000 0.875000 0.875000 Ru\n0.250000 0.375000 0.875000 Ru\n0.750000 0.875000 0.875000 Ru\n0.907090 0.955825 0.546672 O\n0.497503 0.546238 0.546672 O\n0.500000 0.954924 0.545076 O\n0.092910 0.546238 0.951265 O\n0.502497 0.955825 0.951265 O\n0.500000 0.546717 0.953283 O\n0.592910 0.794175 0.203328 O\n0.002497 0.203762 0.203328 O\n0.000000 0.795076 0.204924 O\n0.407090 0.203762 0.798735 O\n0.997503 0.794175 0.798735 O\n0.000000 0.203283 0.796717 O\n0.500000 0.245715 0.254285 O\n0.000000 0.504285 0.495715 O\n",
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"elements": [
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"chemical_system": "Bi-O-Ru-Sm",
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"formula_reduced": "SmBiRu2O7",
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"updated_at": "2021-11-28T01:36:56.994000Z",
"spacegroup": 74
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{
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"created_at": "2022-09-04T14:45:27.987116Z",
"structure_string": "Ti5 Nb1 O12\n1.0\n3.334273 4.465249 0.000000\n-3.334273 4.465249 0.000000\n0.000000 2.924183 6.663596\nTi Nb O\n5 1 12\ndirect\n0.662228 0.662228 0.839567 Ti\n0.337807 0.337807 0.670809 Ti\n0.662193 0.662193 0.329191 Ti\n0.337772 0.337772 0.160433 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Nb\n0.632325 0.028293 0.669294 O\n0.971707 0.367675 0.330706 O\n0.231140 0.231140 0.964782 O\n0.897992 0.897992 0.295003 O\n0.565338 0.565338 0.629191 O\n0.102008 0.102008 0.704997 O\n0.768860 0.768860 0.035218 O\n0.434662 0.434662 0.370809 O\n0.695712 0.304288 0.000000 O\n0.028293 0.632325 0.669294 O\n0.367675 0.971707 0.330706 O\n0.304288 0.695712 0.000000 O\n",
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"elements": [
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"chemical_system": "Nb-O-Ti",
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"density_atomic": 0.09071665186885076,
"volume": 198.42002134318884,
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"formula_full": "Ti5 Nb1 O12",
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"updated_at": "2021-11-28T01:36:52.848000Z",
"spacegroup": 12
},
{
"id": "mp-1190176",
"created_at": "2022-09-04T14:45:27.990600Z",
"structure_string": "Ba12 Sn8\n1.0\n6.726375 0.000000 0.000000\n0.000000 6.726375 0.000000\n0.000000 0.000000 18.114050\nBa Sn\n12 8\ndirect\n0.341345 0.914387 0.137146 Ba\n0.658655 0.085613 0.637146 Ba\n0.414387 0.158655 0.387146 Ba\n0.585613 0.841345 0.887146 Ba\n0.085613 0.658655 0.362854 Ba\n0.914387 0.341345 0.862854 Ba\n0.158655 0.414387 0.612854 Ba\n0.841345 0.585613 0.112854 Ba\n0.827707 0.172293 0.250000 Ba\n0.172293 0.827707 0.750000 Ba\n0.672293 0.672293 0.500000 Ba\n0.327707 0.327707 0.000000 Ba\n0.330571 0.411959 0.202289 Sn\n0.669429 0.588041 0.702289 Sn\n0.911959 0.169429 0.452289 Sn\n0.088041 0.830571 0.952289 Sn\n0.588041 0.669429 0.297711 Sn\n0.411959 0.330571 0.797711 Sn\n0.169429 0.911959 0.547711 Sn\n0.830571 0.088041 0.047711 Sn\n",
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"density": 5.263132795120172,
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"volume": 819.5542634903132,
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"formula_full": "Ba12 Sn8",
"formula_reduced": "Ba3Sn2",
"formula_anonymous": "A2B3",
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"updated_at": "2021-11-28T01:36:56.568000Z",
"spacegroup": 96
}
]
}