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{
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{
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"structure_string": "Fe14 P8 O40\n1.0\n15.213721 0.000000 0.000000\n0.000000 7.369206 0.000000\n0.000000 3.484689 6.536452\nFe P O\n14 8 40\ndirect\n0.500000 0.500000 0.500000 Fe\n0.387030 0.719251 0.770964 Fe\n0.373223 0.239385 0.752780 Fe\n0.251227 0.988382 0.514506 Fe\n0.112970 0.719251 0.270964 Fe\n0.248773 0.988382 0.014506 Fe\n0.873223 0.760615 0.747220 Fe\n0.126777 0.239385 0.252780 Fe\n0.000000 0.500000 0.000000 Fe\n0.887030 0.280749 0.729036 Fe\n0.748773 0.011618 0.485494 Fe\n0.626777 0.760615 0.247220 Fe\n0.751227 0.011618 0.985494 Fe\n0.612970 0.280749 0.229036 Fe\n0.437396 0.998308 0.257502 P\n0.189416 0.494215 0.747158 P\n0.310584 0.494215 0.247158 P\n0.062604 0.998308 0.757502 P\n0.689416 0.505785 0.752842 P\n0.937396 0.001692 0.242498 P\n0.810584 0.505785 0.252842 P\n0.562604 0.001692 0.742498 P\n0.496449 0.808456 0.300256 O\n0.428018 0.496558 0.721815 O\n0.376116 0.932865 0.446070 O\n0.365299 0.545647 0.058528 O\n0.250233 0.678544 0.710471 O\n0.495959 0.179974 0.215760 O\n0.123884 0.932865 0.946070 O\n0.134701 0.545647 0.558528 O\n0.376875 0.051053 0.068770 O\n0.315213 0.990297 0.758723 O\n0.250136 0.302995 0.808100 O\n0.249767 0.678544 0.210471 O\n0.373071 0.431283 0.432827 O\n0.126929 0.431283 0.932827 O\n0.249864 0.302995 0.308100 O\n0.003551 0.808456 0.800256 O\n0.123125 0.051053 0.568770 O\n0.184787 0.990297 0.258723 O\n0.928018 0.503442 0.778185 O\n0.071982 0.496558 0.221815 O\n0.004041 0.179974 0.715760 O\n0.995959 0.820026 0.284240 O\n0.876875 0.948947 0.431230 O\n0.996449 0.191544 0.199744 O\n0.750136 0.697005 0.691900 O\n0.873071 0.568717 0.067173 O\n0.876116 0.067135 0.053930 O\n0.626929 0.568717 0.567173 O\n0.750233 0.321456 0.789529 O\n0.865299 0.454353 0.441472 O\n0.815213 0.009703 0.741277 O\n0.623125 0.948947 0.931230 O\n0.749864 0.697005 0.191900 O\n0.634701 0.454353 0.941472 O\n0.504041 0.820026 0.784240 O\n0.749767 0.321456 0.289529 O\n0.623884 0.067135 0.553930 O\n0.503551 0.191544 0.699744 O\n0.571982 0.503442 0.278185 O\n0.684787 0.009703 0.241277 O\n",
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"volume": 732.8215311735601,
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"formula_full": "Fe14 P8 O40",
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"energy": -492.60954807,
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"spacegroup": 14
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{
"id": "mp-1227018",
"created_at": "2022-09-04T14:44:11.585067Z",
"structure_string": "Eu2 Mg2 Al22 O38\n1.0\n-2.836746 -4.912665 -0.000255\n-5.673492 0.000000 0.000000\n0.000000 -0.010571 -22.463833\nEu Mg Al O\n2 2 22 38\ndirect\n0.334566 0.332717 0.260633 Eu\n0.665434 0.667283 0.739367 Eu\n0.333948 0.333026 0.525191 Mg\n0.666052 0.666974 0.474809 Mg\n0.165627 0.667909 0.393120 Al\n0.667307 0.166347 0.393189 Al\n0.165627 0.166464 0.393120 Al\n0.834373 0.332091 0.606880 Al\n0.332693 0.833653 0.606811 Al\n0.834373 0.833536 0.606880 Al\n0.831745 0.335150 0.890746 Al\n0.334099 0.832951 0.890622 Al\n0.831745 0.833105 0.890746 Al\n0.168255 0.664850 0.109254 Al\n0.665901 0.167049 0.109378 Al\n0.168255 0.166895 0.109254 Al\n0.333472 0.333264 0.687243 Al\n0.666528 0.666736 0.312757 Al\n0.666776 0.666612 0.196977 Al\n0.333224 0.333388 0.803023 Al\n0.999958 0.000021 0.745048 Al\n0.000042 0.999979 0.254952 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.668060 0.665970 0.074861 Al\n0.331940 0.334030 0.925139 Al\n0.148576 0.703660 0.556040 O\n0.704468 0.147766 0.556108 O\n0.148576 0.147765 0.556040 O\n0.851424 0.296340 0.443960 O\n0.295532 0.852234 0.443892 O\n0.851424 0.852235 0.443960 O\n0.848395 0.304086 0.056070 O\n0.305852 0.847074 0.056088 O\n0.848395 0.847520 0.056070 O\n0.151605 0.695914 0.943930 O\n0.694148 0.152926 0.943912 O\n0.151605 0.152480 0.943930 O\n0.000563 0.999719 0.654837 O\n0.999437 0.000281 0.345163 O\n0.000777 0.999612 0.153503 O\n0.999223 0.000388 0.846497 O\n0.506299 0.987756 0.652628 O\n0.987678 0.506161 0.652808 O\n0.506299 0.505946 0.652628 O\n0.493701 0.012245 0.347372 O\n0.012322 0.493839 0.347192 O\n0.493701 0.494054 0.347372 O\n0.509743 0.981177 0.148884 O\n0.980380 0.509810 0.148502 O\n0.509743 0.509080 0.148884 O\n0.490257 0.018823 0.851116 O\n0.019620 0.490190 0.851498 O\n0.490257 0.490920 0.851116 O\n0.332658 0.333671 0.437153 O\n0.667342 0.666329 0.562847 O\n0.665751 0.667124 0.931426 O\n0.334249 0.332876 0.068574 O\n0.182396 0.635808 0.748615 O\n0.635715 0.182143 0.748513 O\n0.182396 0.181796 0.748615 O\n0.817604 0.364192 0.251385 O\n0.364285 0.817857 0.251487 O\n0.817604 0.818204 0.251385 O\n",
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"formula_full": "Eu2 Mg2 Al22 O38",
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"energy": -508.50053638,
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"spacegroup": 164
},
{
"id": "mp-1194207",
"created_at": "2022-09-04T14:45:56.663018Z",
"structure_string": "La4 Mo4 Br4 O16\n1.0\n0.000000 5.965914 0.000000\n0.016027 0.000000 8.129474\n9.941607 0.000000 0.012779\nLa Mo Br O\n4 4 4 16\ndirect\n0.954165 0.377566 0.212772 La\n0.045835 0.877566 0.212772 La\n0.548194 0.625930 0.775441 La\n0.451806 0.125930 0.775441 La\n0.492168 0.658436 0.354481 Mo\n0.507832 0.158436 0.354481 Mo\n0.995397 0.408518 0.635034 Mo\n0.004603 0.908518 0.635034 Mo\n0.998072 0.624260 0.969205 Br\n0.001928 0.124260 0.969205 Br\n0.503851 0.373760 0.020305 Br\n0.496149 0.873760 0.020305 Br\n0.489323 0.619072 0.530051 O\n0.510677 0.119072 0.530051 O\n0.562957 0.376168 0.343929 O\n0.437043 0.876168 0.343929 O\n0.766383 0.646665 0.270285 O\n0.233617 0.146665 0.270285 O\n0.766446 0.099728 0.266533 O\n0.233554 0.599728 0.266533 O\n0.009991 0.373278 0.459496 O\n0.990009 0.873278 0.459496 O\n0.940265 0.626344 0.647244 O\n0.059735 0.126344 0.647244 O\n0.733203 0.347011 0.718340 O\n0.266797 0.847011 0.718340 O\n0.732966 0.897564 0.722385 O\n0.267034 0.397564 0.722385 O\n",
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],
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{
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"structure_string": "Pr1 Sm1 O2\n1.0\n6.092550 -1.769418 0.000000\n6.092550 1.769418 0.000000\n5.578670 0.000000 3.021332\nPr Sm O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Sm\n0.263032 0.263032 0.263032 O\n0.736968 0.736968 0.736968 O\n",
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{
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"structure_string": "U2 Fe8 Ge4\n1.0\n0.000000 0.000000 4.053328\n7.066811 0.000000 0.000000\n0.000000 7.066811 0.000000\nU Fe Ge\n2 8 4\ndirect\n0.000000 0.500000 0.500000 U\n0.500000 0.000000 0.000000 U\n0.500000 0.604667 0.135915 Fe\n0.500000 0.395333 0.864085 Fe\n0.000000 0.895333 0.635915 Fe\n0.000000 0.104667 0.364085 Fe\n0.500000 0.135915 0.604667 Fe\n0.500000 0.864085 0.395333 Fe\n0.000000 0.635915 0.895333 Fe\n0.000000 0.364085 0.104667 Fe\n0.500000 0.289169 0.289169 Ge\n0.500000 0.710831 0.710831 Ge\n0.000000 0.210831 0.789169 Ge\n0.000000 0.789169 0.210831 Ge\n",
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{
"id": "mp-1250723",
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"structure_string": "Al4 Fe12 Si12 O48\n1.0\n-5.757236 5.757236 5.757236\n5.757236 -5.757236 5.757236\n5.757236 5.757236 -5.757236\nAl Fe Si O\n4 12 12 48\ndirect\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.250000 0.863442 0.613442 Fe\n0.750000 0.636558 0.886558 Fe\n0.636558 0.886558 0.750000 Fe\n0.863442 0.613442 0.250000 Fe\n0.613442 0.250000 0.863442 Fe\n0.886558 0.750000 0.636558 Fe\n0.750000 0.136558 0.386558 Fe\n0.250000 0.363442 0.113442 Fe\n0.363442 0.113442 0.250000 Fe\n0.136558 0.386558 0.750000 Fe\n0.386558 0.750000 0.136558 Fe\n0.113442 0.250000 0.363442 Fe\n0.124716 0.874716 0.250000 Si\n0.250000 0.124716 0.874716 Si\n0.750000 0.375284 0.625284 Si\n0.624716 0.374716 0.250000 Si\n0.625284 0.750000 0.375284 Si\n0.375284 0.625284 0.750000 Si\n0.125284 0.750000 0.875284 Si\n0.750000 0.875284 0.125284 Si\n0.874716 0.250000 0.124716 Si\n0.374716 0.250000 0.624716 Si\n0.250000 0.624716 0.374716 Si\n0.875284 0.125284 0.750000 Si\n0.478964 0.377505 0.295745 O\n0.316781 0.898541 0.021036 O\n0.601459 0.918240 0.122495 O\n0.581760 0.183219 0.204255 O\n0.132693 0.034644 0.232525 O\n0.183219 0.204255 0.581760 O\n0.197880 0.465356 0.598049 O\n0.204255 0.581760 0.183219 O\n0.367307 0.599831 0.901951 O\n0.900169 0.267475 0.302120 O\n0.267475 0.302120 0.900169 O\n0.232524 0.132693 0.034644 O\n0.465356 0.598049 0.197880 O\n0.901951 0.367307 0.599831 O\n0.034644 0.232524 0.132693 O\n0.598049 0.197880 0.465356 O\n0.599831 0.901951 0.367307 O\n0.021036 0.316781 0.898541 O\n0.918240 0.122495 0.601459 O\n0.632693 0.400169 0.098049 O\n0.122495 0.601459 0.918240 O\n0.295745 0.478964 0.377505 O\n0.898541 0.021036 0.316781 O\n0.302120 0.900169 0.267475 O\n0.521036 0.622495 0.704255 O\n0.683219 0.101459 0.978964 O\n0.398541 0.081760 0.877505 O\n0.418240 0.816781 0.795745 O\n0.867307 0.965356 0.767475 O\n0.816781 0.795745 0.418240 O\n0.802120 0.534644 0.401951 O\n0.795745 0.418240 0.816781 O\n0.697880 0.099831 0.732525 O\n0.101459 0.978964 0.683219 O\n0.704255 0.521036 0.622495 O\n0.622495 0.704255 0.521036 O\n0.877505 0.398541 0.081760 O\n0.081760 0.877505 0.398541 O\n0.978964 0.683219 0.101459 O\n0.400169 0.098049 0.632693 O\n0.401951 0.802120 0.534644 O\n0.965356 0.767475 0.867307 O\n0.098049 0.632693 0.400169 O\n0.534644 0.401951 0.802120 O\n0.767475 0.867307 0.965356 O\n0.732524 0.697880 0.099831 O\n0.099831 0.732525 0.697880 O\n0.377505 0.295745 0.478964 O\n",
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{
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{
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{
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{
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{
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"structure_string": "Ce1 Si2 Ir2\n1.0\n-2.052194 2.052194 5.071532\n2.052194 -2.052194 5.071532\n2.052194 2.052194 -5.071532\nCe Si Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.621768 0.621768 0.000000 Si\n0.378232 0.378232 0.000000 Si\n0.250000 0.750000 0.500000 Ir\n0.750000 0.250000 0.500000 Ir\n",
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]
}