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{
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{
"id": "mp-1227009",
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"structure_string": "Ce8 S8 Cl4 O2\n1.0\n4.567067 -8.008258 0.000000\n4.567067 8.008258 0.000000\n0.000000 0.000000 6.977890\nCe S Cl O\n8 8 4 2\ndirect\n0.323994 0.676006 0.712569 Ce\n0.676006 0.323994 0.212569 Ce\n0.196766 0.803234 0.263390 Ce\n0.188325 0.392925 0.243949 Ce\n0.607075 0.811675 0.243949 Ce\n0.803234 0.196766 0.763390 Ce\n0.811675 0.607075 0.743949 Ce\n0.392925 0.188325 0.743949 Ce\n0.464178 0.535822 0.968904 S\n0.467610 0.943610 0.973948 S\n0.056390 0.532390 0.973948 S\n0.535822 0.464178 0.468904 S\n0.532390 0.056390 0.473948 S\n0.943610 0.467610 0.473948 S\n0.134358 0.865642 0.638835 S\n0.865642 0.134358 0.138835 S\n0.132027 0.262814 0.639456 Cl\n0.737186 0.867973 0.639456 Cl\n0.867973 0.737186 0.139456 Cl\n0.262814 0.132027 0.139456 Cl\n0.333613 0.666387 0.365497 O\n0.666387 0.333613 0.865497 O\n",
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{
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"structure_string": "Ce8 Sb6\n1.0\n-4.720957 4.720957 4.720957\n4.720957 -4.720957 4.720957\n4.720957 4.720957 -4.720957\nCe Sb\n8 6\ndirect\n0.500000 0.000000 0.855468 Ce\n0.855468 0.500000 0.000000 Ce\n0.144532 0.144532 0.144532 Ce\n0.000000 0.855468 0.500000 Ce\n0.500000 0.000000 0.355468 Ce\n0.000000 0.355468 0.500000 Ce\n0.355468 0.500000 0.000000 Ce\n0.644532 0.644532 0.644532 Ce\n0.750000 0.875000 0.125000 Sb\n0.375000 0.250000 0.625000 Sb\n0.250000 0.625000 0.375000 Sb\n0.875000 0.125000 0.750000 Sb\n0.625000 0.375000 0.250000 Sb\n0.125000 0.750000 0.875000 Sb\n",
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"formula_full": "Ce8 Sb6",
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"updated_at": "2021-11-28T01:37:18.272000Z",
"spacegroup": 220
},
{
"id": "mp-1202693",
"created_at": "2022-09-04T14:40:29.289791Z",
"structure_string": "Ce16 Se12 N8\n1.0\n6.903775 0.000000 0.000000\n0.000000 10.790417 0.000000\n0.000000 0.000000 11.175754\nCe Se N\n16 12 8\ndirect\n0.602922 0.834519 0.750000 Ce\n0.102922 0.665481 0.750000 Ce\n0.397078 0.165481 0.250000 Ce\n0.897078 0.334519 0.250000 Ce\n0.705476 0.471847 0.750000 Ce\n0.205476 0.028153 0.750000 Ce\n0.294524 0.528153 0.250000 Ce\n0.794524 0.971847 0.250000 Ce\n0.661439 0.117042 0.947137 Ce\n0.161439 0.382958 0.552863 Ce\n0.338561 0.882958 0.447137 Ce\n0.838561 0.617042 0.052863 Ce\n0.338561 0.882958 0.052863 Ce\n0.838561 0.617042 0.447137 Ce\n0.661439 0.117042 0.552863 Ce\n0.161439 0.382958 0.947137 Ce\n0.924779 0.237741 0.750000 Se\n0.424779 0.262259 0.750000 Se\n0.075221 0.762259 0.250000 Se\n0.575221 0.737741 0.250000 Se\n0.559911 0.363638 0.079997 Se\n0.059911 0.136362 0.420003 Se\n0.440089 0.636362 0.579997 Se\n0.940089 0.863638 0.920003 Se\n0.440089 0.636362 0.920003 Se\n0.940089 0.863638 0.579997 Se\n0.559911 0.363638 0.420003 Se\n0.059911 0.136362 0.079997 Se\n0.555229 0.033378 0.119470 N\n0.055229 0.466622 0.380530 N\n0.444771 0.966622 0.619470 N\n0.944771 0.533378 0.880530 N\n0.444771 0.966622 0.880530 N\n0.944771 0.533378 0.619470 N\n0.555229 0.033378 0.380530 N\n0.055229 0.466622 0.119470 N\n",
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"elements": [
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"formula_full": "Ce16 Se12 N8",
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"updated_at": "2021-11-28T01:34:57.700000Z",
"spacegroup": 62
},
{
"id": "mp-1105809",
"created_at": "2022-09-04T14:45:58.735035Z",
"structure_string": "Ce8 Se6 N4\n1.0\n5.025397 6.484525 0.000000\n-5.025397 6.484525 0.000000\n0.000000 0.020967 6.416776\nCe Se N\n8 6 4\ndirect\n0.805701 0.442906 0.029950 Ce\n0.557094 0.194299 0.470050 Ce\n0.194299 0.557094 0.970050 Ce\n0.442906 0.805701 0.529950 Ce\n0.241452 0.087201 0.073372 Ce\n0.912799 0.758548 0.426628 Ce\n0.758548 0.912799 0.926628 Ce\n0.087201 0.241452 0.573372 Ce\n0.901577 0.098423 0.250000 Se\n0.098423 0.901577 0.750000 Se\n0.485844 0.744325 0.033479 Se\n0.255675 0.514156 0.466521 Se\n0.514156 0.255675 0.966521 Se\n0.744325 0.485844 0.533479 Se\n0.919467 0.667952 0.086332 N\n0.332048 0.080533 0.413668 N\n0.080533 0.332048 0.913668 N\n0.667952 0.919467 0.586332 N\n",
"nsites": 18,
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"elements": [
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"density": 6.554291050747417,
"density_atomic": 0.04304047794679563,
"volume": 418.21096927061666,
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"formula_full": "Ce8 Se6 N4",
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"formula_anonymous": "A2B3C4",
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"updated_at": "2021-11-28T01:37:18.367000Z",
"spacegroup": 15
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{
"id": "mp-552177",
"created_at": "2022-09-04T14:45:40.970827Z",
"structure_string": "Ce4 Se3 O4\n1.0\n1.975497 -6.329171 0.000000\n1.975497 6.329171 0.000000\n0.000000 0.000000 8.609518\nCe Se O\n4 3 4\ndirect\n0.312362 0.687638 0.239238 Ce\n0.988948 0.011052 0.500000 Ce\n0.002478 0.997522 0.000000 Ce\n0.312362 0.687638 0.760761 Ce\n0.636228 0.363772 0.667679 Se\n0.636228 0.363772 0.332321 Se\n0.693250 0.306750 0.000000 Se\n0.412322 0.587678 0.000000 O\n0.910401 0.089599 0.753197 O\n0.910401 0.089599 0.246803 O\n0.382912 0.617088 0.500000 O\n",
"nsites": 11,
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"elements": [
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"density": 6.643431818340424,
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"volume": 215.29405518081276,
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"formula_full": "Ce4 Se3 O4",
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"energy": -88.24568574,
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{
"id": "mp-561726",
"created_at": "2022-09-04T14:45:58.273756Z",
"structure_string": "Ce16 Si8 S12 O28\n1.0\n-6.034550 6.034550 7.141192\n6.034550 -6.034550 7.141192\n6.034550 6.034550 -7.141192\nCe Si S O\n16 8 12 28\ndirect\n0.921911 0.421911 0.843821 Ce\n0.703015 0.468381 0.234634 Ce\n0.531619 0.296985 0.765366 Ce\n0.171911 0.828089 0.000000 Ce\n0.218381 0.953015 0.734634 Ce\n0.516253 0.781619 0.734634 Ce\n0.828089 0.171911 0.000000 Ce\n0.921911 0.078089 0.500000 Ce\n0.531619 0.766253 0.234634 Ce\n0.171911 0.171911 0.343821 Ce\n0.828089 0.828089 0.656179 Ce\n0.578089 0.421911 0.500000 Ce\n0.218381 0.483747 0.265366 Ce\n0.578089 0.078089 0.156179 Ce\n0.233747 0.468381 0.765366 Ce\n0.046985 0.781619 0.265366 Ce\n0.345474 0.221763 0.123711 Si\n0.404526 0.028237 0.376289 Si\n0.778237 0.901948 0.123711 Si\n0.098052 0.221763 0.876289 Si\n0.971763 0.595474 0.623711 Si\n0.651948 0.028237 0.623711 Si\n0.971763 0.348052 0.376289 Si\n0.778237 0.654526 0.876289 Si\n0.875000 0.773805 0.398805 S\n0.875000 0.476195 0.101195 S\n0.375000 0.773805 0.898805 S\n0.375000 0.476195 0.601195 S\n0.750000 0.250000 0.500000 S\n0.000000 0.000000 0.000000 S\n0.523805 0.625000 0.398805 S\n0.226195 0.125000 0.601195 S\n0.226195 0.625000 0.101195 S\n0.500000 0.500000 0.000000 S\n0.523805 0.125000 0.898805 S\n0.250000 0.750000 0.500000 S\n0.729395 0.729395 0.000000 O\n0.677212 0.950998 0.726214 O\n0.951095 0.692151 0.978509 O\n0.036359 0.277414 0.478509 O\n0.224784 0.950998 0.273786 O\n0.307849 0.048905 0.021491 O\n0.442151 0.201095 0.478509 O\n0.700998 0.474784 0.773786 O\n0.442151 0.963641 0.241055 O\n0.307849 0.286359 0.258945 O\n0.798904 0.557849 0.521491 O\n0.722586 0.201095 0.758945 O\n0.798904 0.277414 0.241055 O\n0.700998 0.927212 0.226214 O\n0.049002 0.322788 0.273786 O\n0.020605 0.520605 0.500000 O\n0.713641 0.692151 0.741055 O\n0.951095 0.972586 0.258945 O\n0.072788 0.299002 0.773786 O\n0.027414 0.048904 0.741055 O\n0.036359 0.557849 0.758945 O\n0.479395 0.979395 0.500000 O\n0.525216 0.299002 0.226214 O\n0.713641 0.972586 0.021491 O\n0.027414 0.286359 0.978509 O\n0.270605 0.270605 0.000000 O\n0.722586 0.963641 0.521491 O\n0.049002 0.775216 0.726214 O\n",
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"elements": [
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"chemical_system": "Ce-O-S-Si",
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"volume": 1040.2086986477736,
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"formula_full": "Ce16 Si8 S12 O28",
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"spacegroup": 141
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{
"id": "mp-541460",
"created_at": "2022-09-04T14:44:28.358568Z",
"structure_string": "Ce16 Si8 Se12 O28\n1.0\n-6.118350 6.118350 7.288618\n6.118350 -6.118350 7.288618\n6.118350 6.118350 -7.288618\nCe Si Se O\n16 8 12 28\ndirect\n0.720902 0.959676 0.761226 Ce\n0.709676 0.448450 0.738774 Ce\n0.709676 0.970902 0.261226 Ce\n0.551550 0.290324 0.261226 Ce\n0.029098 0.290324 0.738774 Ce\n0.198450 0.959676 0.238774 Ce\n0.040324 0.279098 0.238774 Ce\n0.040324 0.801550 0.761226 Ce\n0.672496 0.672496 0.344993 Ce\n0.422496 0.577504 0.500000 Ce\n0.077504 0.922496 0.500000 Ce\n0.327504 0.327504 0.655007 Ce\n0.077504 0.577504 0.155007 Ce\n0.327504 0.672496 0.000000 Ce\n0.672496 0.327504 0.000000 Ce\n0.422496 0.922496 0.844993 Ce\n0.841875 0.718264 0.123611 Si\n0.468264 0.844654 0.376389 Si\n0.468264 0.091875 0.623611 Si\n0.155346 0.531736 0.623611 Si\n0.908125 0.531736 0.376389 Si\n0.594654 0.718264 0.876389 Si\n0.281736 0.158125 0.876389 Si\n0.281736 0.405346 0.123611 Si\n0.375000 0.978355 0.103355 Se\n0.728355 0.125000 0.103355 Se\n0.021645 0.625000 0.896645 Se\n0.875000 0.271645 0.896645 Se\n0.375000 0.271645 0.396645 Se\n0.021645 0.125000 0.396645 Se\n0.728355 0.625000 0.603355 Se\n0.875000 0.978355 0.603355 Se\n0.000000 0.000000 0.000000 Se\n0.750000 0.250000 0.500000 Se\n0.250000 0.750000 0.500000 Se\n0.500000 0.500000 0.000000 Se\n0.525203 0.782917 0.977292 O\n0.532917 0.055626 0.757714 O\n0.297912 0.775203 0.242286 O\n0.944374 0.467083 0.242286 O\n0.224797 0.702088 0.757714 O\n0.805626 0.547912 0.022708 O\n0.217083 0.474797 0.022708 O\n0.452088 0.194374 0.977292 O\n0.224797 0.467083 0.522708 O\n0.217083 0.194374 0.742286 O\n0.452088 0.474797 0.257714 O\n0.805626 0.782917 0.257714 O\n0.525203 0.547912 0.742286 O\n0.944374 0.702088 0.477292 O\n0.532917 0.775203 0.477292 O\n0.297912 0.055626 0.522708 O\n0.570013 0.794656 0.775357 O\n0.544656 0.269299 0.724643 O\n0.544656 0.820013 0.275357 O\n0.730701 0.455344 0.275357 O\n0.179987 0.455344 0.724643 O\n0.019299 0.794656 0.224643 O\n0.205344 0.429987 0.224643 O\n0.205344 0.980701 0.775357 O\n0.235393 0.235393 0.000000 O\n0.985393 0.485393 0.500000 O\n0.514607 0.014607 0.500000 O\n0.764607 0.764607 0.000000 O\n",
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"volume": 1091.374531733338,
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"formula_full": "Ce16 Si8 Se12 O28",
"formula_reduced": "Ce4Si2Se3O7",
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"spacegroup": 141
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{
"id": "mp-1226886",
"created_at": "2022-09-04T14:48:11.640474Z",
"structure_string": "Ce4 Si9 Rh3\n1.0\n0.000000 0.000000 4.187083\n4.214432 0.000000 0.000000\n0.000000 16.680322 0.000000\nCe Si Rh\n4 9 3\ndirect\n0.250000 0.000000 0.400743 Ce\n0.250000 0.500000 0.895987 Ce\n0.750000 0.500000 0.112275 Ce\n0.750000 0.000000 0.605433 Ce\n0.250000 0.000000 0.031971 Si\n0.250000 0.500000 0.536172 Si\n0.750000 0.500000 0.460292 Si\n0.750000 0.000000 0.964138 Si\n0.250000 0.500000 0.251285 Si\n0.250000 0.000000 0.749950 Si\n0.750000 0.000000 0.252789 Si\n0.750000 0.500000 0.751499 Si\n0.250000 0.000000 0.170236 Si\n0.250000 0.500000 0.678414 Rh\n0.750000 0.500000 0.315610 Rh\n0.750000 0.000000 0.823206 Rh\n",
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"formula_full": "Ce4 Si9 Rh3",
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{
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}