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"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": "Pr8 S6 N2 Cl6\n1.0\n4.692171 -8.127079 0.000000\n4.692171 8.127079 -0.000000\n-0.000000 -0.000000 6.919746\nPr S N Cl\n8 6 2 6\ndirect\n0.333333 0.666667 0.211753 Pr\n0.799116 0.200884 0.247965 Pr\n0.200884 0.799116 0.747965 Pr\n0.401770 0.200884 0.247965 Pr\n0.200884 0.401770 0.747965 Pr\n0.598230 0.799115 0.747965 Pr\n0.666667 0.333333 0.711753 Pr\n0.799115 0.598230 0.247965 Pr\n0.531129 0.468871 0.968308 S\n0.062259 0.531129 0.468307 S\n0.468871 0.937741 0.468307 S\n0.531129 0.062259 0.968308 S\n0.468871 0.531129 0.468307 S\n0.937741 0.468871 0.968308 S\n0.333333 0.666667 0.867862 N\n0.666667 0.333333 0.367862 N\n0.130535 0.869465 0.139703 Cl\n0.130535 0.261069 0.139703 Cl\n0.738930 0.869465 0.139703 Cl\n0.869465 0.738930 0.639704 Cl\n0.261069 0.130535 0.639704 Cl\n0.869465 0.130535 0.639704 Cl\n",
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"structure_string": "Mn6 F16\n1.0\n6.387784 0.026243 0.000144\n3.216433 5.518968 -0.000144\n-0.000178 0.000307 8.545942\nMn F\n6 16\ndirect\n0.167949 0.167926 0.752478 Mn\n0.167973 0.666538 0.751542 Mn\n0.333462 0.832026 0.251542 Mn\n0.666559 0.167954 0.751534 Mn\n0.832046 0.333440 0.251534 Mn\n0.832074 0.832051 0.252478 Mn\n0.865472 0.293927 0.647593 F\n0.531628 0.955007 0.358038 F\n0.662661 0.662634 0.119175 F\n0.521194 0.521197 0.358594 F\n0.293974 0.865439 0.647594 F\n0.706073 0.134527 0.147593 F\n0.478802 0.478805 0.858594 F\n0.134561 0.706025 0.147594 F\n0.468384 0.045004 0.858035 F\n0.954996 0.531615 0.358035 F\n0.044992 0.468372 0.858038 F\n0.145829 0.145774 0.147192 F\n0.997933 0.997924 0.880792 F\n0.002076 0.002065 0.380792 F\n0.337365 0.337338 0.619175 F\n0.854225 0.854171 0.647192 F\n",
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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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"structure_string": "Li4 Ni4 Sb2 O12\n1.0\n5.184858 0.050727 -0.000000\n-2.561721 4.508094 -0.000000\n0.000000 0.000000 9.871310\nLi Ni Sb O\n4 4 2 12\ndirect\n0.136231 0.636230 0.750000 Li\n0.363769 0.863769 0.250000 Li\n0.636231 0.136231 0.750000 Li\n0.863770 0.363770 0.250000 Li\n0.164834 0.835165 0.500000 Ni\n0.335166 0.664834 0.000000 Ni\n0.664835 0.335166 0.000000 Ni\n0.835166 0.164835 0.500000 Ni\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.525681 0.180666 0.389118 O\n0.834876 0.834875 0.400467 O\n0.319334 0.974318 0.889118 O\n0.665125 0.665124 0.900467 O\n0.334876 0.334876 0.099532 O\n0.025681 0.680665 0.110882 O\n0.474319 0.819334 0.610882 O\n0.180666 0.525681 0.389118 O\n0.974320 0.319335 0.889118 O\n0.819335 0.474319 0.610882 O\n0.165125 0.165124 0.599533 O\n0.680666 0.025681 0.110882 O\n",
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"structure_string": "Li2 P4 W2 O14\n1.0\n0.000000 4.901239 0.011697\n8.474949 0.000000 0.000000\n0.000000 -2.346289 -6.683319\nLi P W O\n2 4 2 14\ndirect\n0.816925 0.390689 0.333486 Li\n0.183075 0.890689 0.666513 Li\n0.197685 0.960597 0.076496 P\n0.408162 0.568854 0.534042 P\n0.591838 0.068854 0.465957 P\n0.802315 0.460597 0.923503 P\n0.786510 0.745573 0.272996 W\n0.213490 0.245573 0.727003 W\n0.129205 0.043112 0.874093 O\n0.071428 0.429592 0.868605 O\n0.791790 0.213122 0.505697 O\n0.759318 0.913222 0.486807 O\n0.392992 0.064339 0.592705 O\n0.607007 0.564340 0.407295 O\n0.870795 0.543112 0.125906 O\n0.208210 0.713122 0.494303 O\n0.928572 0.929592 0.131395 O\n0.605135 0.589058 0.764799 O\n0.394865 0.089058 0.235200 O\n0.374690 0.810997 0.081962 O\n0.240682 0.413221 0.513193 O\n0.625310 0.310997 0.918038 O\n",
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"structure_string": "Cd4 Ru4 O14\n1.0\n6.240347 0.000000 3.602866\n2.080116 5.883456 3.602866\n0.000000 0.000000 7.205733\nCd Ru O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.500000 -0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Ru\n-0.000000 -0.000000 0.500000 Ru\n0.500000 -0.000000 0.000000 Ru\n0.000000 0.500000 -0.000000 Ru\n0.318814 0.931187 0.931186 O\n0.068814 0.681187 0.681186 O\n0.931187 0.318814 0.931186 O\n0.931187 0.931187 0.318814 O\n0.318814 0.318814 0.931186 O\n0.318814 0.931187 0.318813 O\n0.068814 0.068814 0.681186 O\n0.681187 0.068814 0.681186 O\n0.681187 0.068814 0.068814 O\n0.375000 0.375000 0.375000 O\n0.681187 0.681187 0.068814 O\n0.931187 0.318814 0.318814 O\n0.068814 0.681187 0.068813 O\n0.625001 0.625000 0.625000 O\n",
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"created_at": "2022-09-04T14:38:10.792235Z",
"updated_at": "2022-09-04T14:38:10.792260Z",
"structure_string": "Sr6 Cd2 Pt2 O12\n1.0\n6.831430 0.035789 -0.047679\n-0.048262 6.831354 -0.047679\n0.035351 0.035789 6.831505\nSr Cd Pt O\n6 2 2 12\ndirect\n0.750000 0.386512 0.113488 Sr\n0.113488 0.750000 0.386512 Sr\n0.386512 0.113488 0.750000 Sr\n0.886512 0.250000 0.613488 Sr\n0.250000 0.613488 0.886513 Sr\n0.613488 0.886512 0.250000 Sr\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.948161 0.082960 0.285402 O\n0.582960 0.448161 0.785402 O\n0.214599 0.417040 0.551839 O\n0.551839 0.214599 0.417040 O\n0.417040 0.551839 0.214599 O\n0.917040 0.714598 0.051839 O\n0.051839 0.917040 0.714599 O\n0.714598 0.051839 0.917040 O\n0.785402 0.582960 0.448161 O\n0.448161 0.785401 0.582960 O\n0.285402 0.948160 0.082960 O\n0.082960 0.285401 0.948161 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Sr",
"Cd",
"Pt",
"O"
],
"chemical_system": "Cd-O-Pt-Sr",
"density": 6.940646693866062,
"density_atomic": 0.06899858919388153,
"volume": 318.84709900634977,
"volume_molar": 8.727918686972245,
"formula_full": "Sr6 Cd2 Pt2 O12",
"formula_reduced": "Sr3CdPtO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.2838337345454542,
"spacegroup": 167
}
]
}