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"updated_at": "2022-09-04T14:38:28.160474Z",
"structure_string": "Bi6 Sb2 O14\n1.0\n-6.644866 0.090740 -0.016936\n1.492935 6.737757 0.019422\n-0.053857 -2.185052 -7.397677\nBi Sb O\n6 2 14\ndirect\n0.525687 0.006902 0.745594 Bi\n0.474314 0.993099 0.254407 Bi\n0.261926 0.516167 0.880282 Bi\n0.738075 0.483835 0.119719 Bi\n0.741013 0.516394 0.623265 Bi\n0.258987 0.483607 0.376736 Bi\n0.000000 0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.890797 0.695365 0.384290 O\n0.109203 0.304636 0.615711 O\n0.093441 0.307398 0.037638 O\n0.906560 0.692603 0.962363 O\n0.467920 0.653477 0.640485 O\n0.532080 0.346524 0.359517 O\n0.282170 0.951253 0.949508 O\n0.274836 0.927050 0.517455 O\n0.717831 0.048748 0.050493 O\n0.906527 0.929437 0.732025 O\n0.538952 0.372076 0.821869 O\n0.461049 0.627925 0.178132 O\n0.725164 0.072951 0.482547 O\n0.093474 0.070564 0.267976 O\n",
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{
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"structure_string": "Yb4 Ti4 O14\n1.0\n6.210402 0.000000 3.585577\n2.070134 5.855222 3.585577\n0.000000 0.000000 7.171154\nYb Ti O\n4 4 14\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 -0.000000 0.000000 Yb\n-0.000000 0.500000 0.000000 Yb\n-0.000000 -0.000000 0.500000 Yb\n0.500000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000001 Ti\n-0.000000 0.500000 0.500000 Ti\n0.500000 -0.000000 0.500000 Ti\n0.576274 0.173725 0.173726 O\n0.173725 0.173725 0.576275 O\n0.576274 0.576274 0.173726 O\n0.423725 0.826274 0.826275 O\n0.125000 0.125000 0.125000 O\n0.576274 0.173725 0.576275 O\n0.173725 0.576274 0.173726 O\n0.423725 0.826274 0.423726 O\n0.423725 0.423725 0.826275 O\n0.826274 0.826274 0.423726 O\n0.826274 0.423725 0.826275 O\n0.173725 0.576274 0.576275 O\n0.874999 0.875000 0.875001 O\n0.826274 0.423725 0.423726 O\n",
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{
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"structure_string": "Mg10 Fe1 O11\n1.0\n5.158598 0.012187 0.007894\n-0.878010 6.600924 0.005769\n-1.723951 -2.249025 6.026118\nMg Fe O\n10 1 11\ndirect\n0.955045 0.090099 0.820103 Mg\n0.044956 0.909900 0.179897 Mg\n0.409188 0.180961 0.640257 Mg\n0.861929 0.271196 0.452682 Mg\n0.772652 0.450955 0.090908 Mg\n0.320967 0.362173 0.272203 Mg\n0.679034 0.637826 0.727797 Mg\n0.227349 0.549044 0.909092 Mg\n0.590813 0.819038 0.359743 Mg\n0.138071 0.728803 0.547318 Mg\n0.500000 0.000000 -0.000000 Fe\n0.545740 0.909842 0.683464 O\n0.907171 0.180418 0.135718 O\n0.000000 -0.000000 0.500000 O\n0.818027 0.364109 0.773186 O\n0.454260 0.090157 0.316536 O\n0.364336 0.271699 0.955863 O\n0.727480 0.546245 0.409194 O\n0.635664 0.728300 0.044136 O\n0.272521 0.453754 0.590806 O\n0.092829 0.819581 0.864282 O\n0.181973 0.635890 0.226813 O\n",
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"structure_string": "Li8 H12 Ru2\n1.0\n4.040980 2.333061 3.279682\n-4.040980 2.333061 3.279682\n0.000000 -4.666123 3.279682\nLi H Ru\n8 12 2\ndirect\n0.250000 0.250000 0.250000 Li\n0.749999 0.749999 0.749999 Li\n0.625788 0.874211 0.250000 Li\n0.874211 0.250000 0.625789 Li\n0.250000 0.625789 0.874210 Li\n0.125789 0.750000 0.374211 Li\n0.750000 0.374211 0.125789 Li\n0.374211 0.125789 0.750000 Li\n0.293141 0.953148 0.059581 H\n0.059581 0.293141 0.953147 H\n0.953148 0.059581 0.293141 H\n0.559581 0.453148 0.793140 H\n0.793140 0.559581 0.453148 H\n0.453148 0.793140 0.559581 H\n0.440418 0.546852 0.206859 H\n0.940418 0.706859 0.046852 H\n0.046852 0.940418 0.706859 H\n0.500000 0.500000 0.500000 H\n0.206859 0.440418 0.546852 H\n0.546852 0.206859 0.440418 H\n0.706859 0.046852 0.940418 Ru\n0.000000 0.000000 0.000000 Ru\n",
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"structure_string": "Li2 Sn2 P2 C2 O14\n1.0\n0.000000 5.002027 0.043131\n6.497842 0.000000 0.000000\n0.000000 -0.771247 -8.616011\nLi Sn P C O\n2 2 2 2 14\ndirect\n0.843434 0.250000 0.896406 Li\n0.156566 0.750000 0.103594 Li\n0.783095 0.750000 0.677963 Sn\n0.216905 0.250000 0.322037 Sn\n0.742513 0.250000 0.584816 P\n0.257487 0.750000 0.415184 P\n0.618689 0.750000 0.949538 C\n0.381311 0.250000 0.050462 C\n0.536740 0.250000 0.182917 O\n0.179962 0.933752 0.305027 O\n0.179962 0.566248 0.305027 O\n0.886283 0.250000 0.437700 O\n0.562510 0.750000 0.465476 O\n0.437490 0.250000 0.534524 O\n0.463260 0.750000 0.817083 O\n0.820038 0.433752 0.694973 O\n0.820038 0.066248 0.694973 O\n0.534153 0.750000 0.079416 O\n0.465847 0.250000 0.920584 O\n0.882471 0.750000 0.927222 O\n0.113717 0.750000 0.562300 O\n0.117529 0.250000 0.072778 O\n",
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"structure_string": "Dy6 Mn2 B14\n1.0\n3.447039 0.000000 0.000000\n-1.723520 7.862317 -0.000000\n0.000000 0.000000 9.290135\nDy Mn B\n6 2 14\ndirect\n0.104167 0.208333 0.939310 Dy\n0.895833 0.791667 0.439310 Dy\n0.104167 0.208333 0.560689 Dy\n0.759057 0.518114 0.750000 Dy\n0.240943 0.481886 0.250000 Dy\n0.895833 0.791667 0.060689 Dy\n0.946042 0.892083 0.750000 Mn\n0.053958 0.107917 0.250000 Mn\n0.630045 0.260090 0.347192 B\n0.369955 0.739910 0.652807 B\n0.272775 0.545549 0.532820 B\n0.460466 0.920932 0.250000 B\n0.272775 0.545549 0.967179 B\n0.630045 0.260090 0.152808 B\n0.369955 0.739910 0.847192 B\n0.478203 0.956405 0.598328 B\n0.521798 0.043595 0.401672 B\n0.521798 0.043595 0.098328 B\n0.478203 0.956405 0.901671 B\n0.539534 0.079068 0.750000 B\n0.727226 0.454451 0.032821 B\n0.727226 0.454451 0.467179 B\n",
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"structure_string": "Ce4 Sm4 O14\n1.0\n-5.507076 5.507076 0.000000\n5.507076 0.000000 5.507076\n5.507076 5.507076 0.000000\nCe Sm O\n4 4 14\ndirect\n0.125000 0.250000 0.125000 Ce\n0.625001 0.750001 0.125000 Ce\n0.125000 0.750001 0.125000 Ce\n0.125000 0.250000 0.625001 Ce\n0.625001 0.250000 0.125000 Sm\n0.625001 0.250000 0.625001 Sm\n0.625001 0.750001 0.625001 Sm\n0.125000 0.750001 0.625001 Sm\n0.224913 0.000000 0.775087 O\n0.750001 0.500000 0.750001 O\n0.474914 0.500000 0.474914 O\n0.474914 0.949827 0.025087 O\n0.025087 0.500000 0.025087 O\n0.025087 0.050174 0.474914 O\n0.224913 0.000000 0.224913 O\n0.500000 0.000000 0.500000 O\n0.775087 0.550174 0.224913 O\n0.025087 0.500000 0.474914 O\n0.775087 0.000000 0.775087 O\n0.775087 0.000000 0.224913 O\n0.474914 0.500000 0.025087 O\n0.224913 0.449827 0.775087 O\n",
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"structure_string": "Li3 Fe7 O12\n1.0\n4.908449 0.037548 0.460280\n-2.606419 4.159431 0.460280\n-0.039777 -0.072519 9.558598\nLi Fe O\n3 7 12\ndirect\n0.676731 0.838797 0.243574 Li\n0.161202 0.323269 0.756426 Li\n0.078630 0.921370 0.000000 Li\n0.922943 0.077058 0.500000 Fe\n0.002357 0.516504 0.236228 Fe\n0.746534 0.253467 -0.000000 Fe\n0.483496 0.997643 0.763772 Fe\n0.582096 0.417904 0.500000 Fe\n0.425976 0.574024 -0.000000 Fe\n0.244348 0.755651 0.500000 Fe\n0.036057 0.224866 0.113945 O\n0.394821 0.864342 0.112120 O\n0.533345 0.715404 0.608156 O\n0.220281 0.050295 0.615262 O\n0.775133 0.963943 0.886055 O\n0.873071 0.362799 0.608020 O\n0.706513 0.534791 0.115828 O\n0.949705 0.779719 0.384739 O\n0.637202 0.126929 0.391980 O\n0.284595 0.466654 0.391844 O\n0.465208 0.293487 0.884172 O\n0.135657 0.605179 0.887880 O\n",
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"created_at": "2022-09-04T14:38:28.760728Z",
"updated_at": "2022-09-04T14:38:28.760754Z",
"structure_string": "Sr6 Ni2 Pt2 O12\n1.0\n6.707250 0.026011 -0.182319\n-0.188048 6.704664 -0.182319\n0.025193 0.026011 6.709681\nSr Ni Pt O\n6 2 2 12\ndirect\n0.886016 0.250000 0.613983 Sr\n0.386016 0.113983 0.750000 Sr\n0.750000 0.386016 0.113983 Sr\n0.113983 0.749999 0.386017 Sr\n0.613983 0.886016 0.250000 Sr\n0.249999 0.613983 0.886017 Sr\n0.749999 0.749999 0.750000 Ni\n0.250000 0.250000 0.250000 Ni\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.091155 0.288157 0.963451 O\n0.788157 0.591155 0.463451 O\n0.536548 0.211842 0.408845 O\n0.408844 0.536548 0.211842 O\n0.211842 0.408844 0.536548 O\n0.711842 0.036548 0.908845 O\n0.908844 0.711842 0.036548 O\n0.036548 0.908844 0.711842 O\n0.463451 0.788157 0.591155 O\n0.591155 0.463451 0.788157 O\n0.963451 0.091155 0.288157 O\n0.288157 0.963451 0.091155 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Sr",
"Ni",
"Pt",
"O"
],
"chemical_system": "Ni-O-Pt-Sr",
"density": 6.740905321093462,
"density_atomic": 0.07288881021294469,
"volume": 301.82959408621144,
"volume_molar": 8.26209227782195,
"formula_full": "Sr6 Ni2 Pt2 O12",
"formula_reduced": "Sr3NiPtO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.6180048845454544,
"spacegroup": 167
}
]
}