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{
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{
"id": "mp-1193194",
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"structure_string": "Cs12 Ge4 Se12\n1.0\n6.937716 8.264237 0.000000\n-6.937716 8.264237 0.000000\n0.000000 1.066876 9.788487\nCs Ge Se\n12 4 12\ndirect\n0.201410 0.247772 0.305832 Cs\n0.752228 0.798590 0.194168 Cs\n0.798590 0.752228 0.694168 Cs\n0.247772 0.201410 0.805832 Cs\n0.200455 0.607307 0.627491 Cs\n0.392693 0.799545 0.872509 Cs\n0.799545 0.392693 0.372509 Cs\n0.607307 0.200455 0.127491 Cs\n0.591404 0.408596 0.750000 Cs\n0.408596 0.591404 0.250000 Cs\n0.079401 0.920599 0.250000 Cs\n0.920599 0.079401 0.750000 Cs\n0.565372 0.078301 0.538541 Ge\n0.921699 0.434628 0.961459 Ge\n0.434628 0.921699 0.461459 Ge\n0.078301 0.565372 0.038541 Ge\n0.580092 0.053947 0.783574 Se\n0.946053 0.419908 0.716426 Se\n0.419908 0.946053 0.216426 Se\n0.053947 0.580092 0.283574 Se\n0.466426 0.291227 0.471853 Se\n0.708773 0.533574 0.028147 Se\n0.533574 0.708773 0.528147 Se\n0.291227 0.466426 0.971853 Se\n0.774465 0.042286 0.428907 Se\n0.957714 0.225535 0.071093 Se\n0.225535 0.957714 0.571093 Se\n0.042286 0.774465 0.928907 Se\n",
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"formula_full": "Cs12 Ge4 Se12",
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{
"id": "mp-570423",
"created_at": "2022-09-04T14:43:03.865817Z",
"structure_string": "Ba12 Pr6 I38\n1.0\n6.373620 8.147199 0.000000\n-6.373620 8.147199 0.000000\n0.000000 2.005811 22.907456\nBa Pr I\n12 6 38\ndirect\n0.734253 0.586958 0.038600 Ba\n0.581639 0.783725 0.284138 Ba\n0.913900 0.146730 0.605611 Ba\n0.418361 0.216275 0.715862 Ba\n0.265747 0.413042 0.961400 Ba\n0.853270 0.086100 0.894389 Ba\n0.783725 0.581639 0.784138 Ba\n0.586958 0.734253 0.538600 Ba\n0.216275 0.418361 0.215862 Ba\n0.146730 0.913900 0.105611 Ba\n0.086100 0.853270 0.394389 Ba\n0.413042 0.265747 0.461400 Ba\n0.635201 0.126558 0.124990 Pr\n0.753490 0.246510 0.250000 Pr\n0.246510 0.753490 0.750000 Pr\n0.364799 0.873442 0.875010 Pr\n0.873442 0.364799 0.375010 Pr\n0.126558 0.635201 0.624990 Pr\n0.614155 0.301724 0.996018 I\n0.538643 0.839887 0.133573 I\n0.069054 0.154777 0.285314 I\n0.522114 0.863798 0.743716 I\n0.458350 0.556269 0.841410 I\n0.096020 0.755872 0.883584 I\n0.301724 0.614155 0.496018 I\n0.244128 0.903980 0.616416 I\n0.073810 0.159997 0.465120 I\n0.863798 0.522114 0.243716 I\n0.928310 0.417332 0.913994 I\n0.311230 0.201297 0.098595 I\n0.160113 0.461357 0.366427 I\n0.798703 0.688770 0.401405 I\n0.417332 0.928310 0.413994 I\n0.154777 0.069054 0.785314 I\n0.556269 0.458350 0.341410 I\n0.698276 0.385845 0.503982 I\n0.461357 0.160113 0.866427 I\n0.930946 0.845223 0.714686 I\n0.845223 0.930946 0.214686 I\n0.245713 0.754287 0.250000 I\n0.688770 0.798703 0.901405 I\n0.582668 0.071690 0.586006 I\n0.159997 0.073810 0.965120 I\n0.477886 0.136202 0.256284 I\n0.926190 0.840003 0.534880 I\n0.201297 0.311230 0.598595 I\n0.443731 0.541650 0.658590 I\n0.903980 0.244128 0.116416 I\n0.755872 0.096020 0.383584 I\n0.754287 0.245713 0.750000 I\n0.840003 0.926190 0.034880 I\n0.071690 0.582668 0.086006 I\n0.385845 0.698276 0.003982 I\n0.839887 0.538643 0.633573 I\n0.136202 0.477886 0.756284 I\n0.541650 0.443731 0.158590 I\n",
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"elements": [
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"density": 5.106296133133692,
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"volume": 2379.0378301275164,
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"formula_full": "Ba12 Pr6 I38",
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{
"id": "mp-23503",
"created_at": "2022-09-04T14:42:56.963843Z",
"structure_string": "Na6 In2 Cl12\n1.0\n3.502847 -6.067109 0.000000\n3.502847 6.067109 0.000000\n0.000000 0.000000 12.597348\nNa In Cl\n6 2 12\ndirect\n0.333333 0.666667 0.041074 Na\n0.333333 0.666667 0.458926 Na\n0.000000 0.000000 0.750000 Na\n0.000000 0.000000 0.250000 Na\n0.666667 0.333333 0.958926 Na\n0.666667 0.333333 0.541074 Na\n0.333333 0.666667 0.750000 In\n0.666667 0.333333 0.250000 In\n0.365263 0.047880 0.129197 Cl\n0.952120 0.317384 0.129197 Cl\n0.682616 0.634737 0.129197 Cl\n0.634737 0.682616 0.629197 Cl\n0.317384 0.952120 0.629197 Cl\n0.634737 0.952120 0.870803 Cl\n0.317384 0.365263 0.870803 Cl\n0.047880 0.682616 0.870803 Cl\n0.365263 0.317384 0.370803 Cl\n0.952120 0.634737 0.370803 Cl\n0.047880 0.365263 0.629197 Cl\n0.682616 0.047880 0.370803 Cl\n",
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},
{
"id": "mp-567983",
"created_at": "2022-09-04T14:42:56.968443Z",
"structure_string": "Er4 Cu4 Pb4 Se12\n1.0\n4.049354 0.000000 0.000000\n0.000000 10.567826 0.000000\n0.000000 0.000000 13.633751\nEr Cu Pb Se\n4 4 4 12\ndirect\n0.250000 0.511128 0.744322 Er\n0.250000 0.011128 0.755678 Er\n0.750000 0.988872 0.244322 Er\n0.750000 0.488872 0.255678 Er\n0.750000 0.756779 0.718442 Cu\n0.250000 0.743221 0.218442 Cu\n0.750000 0.256779 0.781558 Cu\n0.250000 0.243221 0.281558 Cu\n0.250000 0.269126 0.993827 Pb\n0.250000 0.769126 0.506173 Pb\n0.750000 0.230874 0.493827 Pb\n0.750000 0.730874 0.006173 Pb\n0.250000 0.258202 0.671506 Se\n0.750000 0.448564 0.886125 Se\n0.750000 0.076004 0.893316 Se\n0.750000 0.741798 0.328494 Se\n0.250000 0.923996 0.106684 Se\n0.250000 0.423996 0.393316 Se\n0.250000 0.551436 0.113875 Se\n0.750000 0.948564 0.613875 Se\n0.250000 0.051436 0.386125 Se\n0.750000 0.241798 0.171506 Se\n0.250000 0.758202 0.828494 Se\n0.750000 0.576004 0.606684 Se\n",
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{
"id": "mp-554952",
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"structure_string": "Te4 Pb6 Cl4 O12\n1.0\n2.853305 8.387975 0.000000\n-2.853305 8.387975 0.000000\n0.000000 2.667279 10.784142\nTe Pb Cl O\n4 6 4 12\ndirect\n0.397389 0.397389 0.052353 Te\n0.871693 0.871693 0.593139 Te\n0.128307 0.128307 0.406861 Te\n0.602611 0.602611 0.947647 Te\n0.661965 0.661965 0.607449 Pb\n0.738840 0.738840 0.202542 Pb\n0.338035 0.338035 0.392551 Pb\n0.978934 0.978934 0.199890 Pb\n0.021066 0.021066 0.800110 Pb\n0.261160 0.261160 0.797458 Pb\n0.182765 0.182765 0.099871 Cl\n0.541215 0.541215 0.298984 Cl\n0.458785 0.458785 0.701016 Cl\n0.817235 0.817235 0.900129 Cl\n0.549723 0.030776 0.614868 O\n0.895653 0.895653 0.418466 O\n0.398211 0.866246 0.815215 O\n0.450277 0.969224 0.385132 O\n0.133754 0.601789 0.184785 O\n0.030776 0.549723 0.614868 O\n0.866246 0.398211 0.815215 O\n0.601789 0.133754 0.184785 O\n0.284492 0.715508 0.000000 O\n0.104348 0.104347 0.581534 O\n0.969224 0.450277 0.385132 O\n0.715508 0.284492 0.000000 O\n",
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"formula_full": "Te4 Pb6 Cl4 O12",
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"spacegroup": 12
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{
"id": "mp-568785",
"created_at": "2022-09-04T14:43:01.024695Z",
"structure_string": "Na4 Al12 Ni4 Cl48\n1.0\n12.212895 0.000000 0.000000\n0.000000 12.690749 0.000000\n0.000000 4.003412 13.228771\nNa Al Ni Cl\n4 12 4 48\ndirect\n0.207704 0.516971 0.709287 Na\n0.792296 0.483029 0.290713 Na\n0.292296 0.016971 0.709287 Na\n0.707704 0.983029 0.290713 Na\n0.986901 0.176211 0.277971 Al\n0.753107 0.613059 0.019186 Al\n0.080307 0.675121 0.389118 Al\n0.486901 0.323789 0.722029 Al\n0.746893 0.113059 0.019186 Al\n0.419693 0.175121 0.389118 Al\n0.580307 0.824879 0.610882 Al\n0.919693 0.324879 0.610882 Al\n0.513099 0.676211 0.277971 Al\n0.253107 0.886941 0.980814 Al\n0.013099 0.823789 0.722029 Al\n0.246893 0.386941 0.980814 Al\n0.737766 0.258722 0.785699 Ni\n0.237766 0.241278 0.214301 Ni\n0.262234 0.741278 0.214301 Ni\n0.762234 0.758722 0.785699 Ni\n0.114477 0.246395 0.352335 Cl\n0.614713 0.667424 0.724062 Cl\n0.337904 0.239349 0.063647 Cl\n0.831071 0.580796 0.887656 Cl\n0.885523 0.753605 0.647665 Cl\n0.910895 0.633137 0.400694 Cl\n0.614477 0.253605 0.647665 Cl\n0.092413 0.139702 0.163203 Cl\n0.147538 0.014230 0.897295 Cl\n0.410895 0.866863 0.599306 Cl\n0.385287 0.332576 0.275938 Cl\n0.885287 0.167424 0.724062 Cl\n0.385523 0.746395 0.352335 Cl\n0.907587 0.860298 0.836797 Cl\n0.852226 0.316831 0.469999 Cl\n0.352462 0.514230 0.897295 Cl\n0.133707 0.703958 0.791210 Cl\n0.323103 0.071669 0.318620 Cl\n0.352226 0.183169 0.530001 Cl\n0.676897 0.928331 0.681380 Cl\n0.176897 0.571669 0.318620 Cl\n0.668929 0.080796 0.887656 Cl\n0.125553 0.357386 0.880003 Cl\n0.086890 0.970028 0.626477 Cl\n0.168929 0.419204 0.112344 Cl\n0.147774 0.683169 0.530001 Cl\n0.162096 0.739349 0.063647 Cl\n0.913110 0.029972 0.373523 Cl\n0.366293 0.203958 0.791210 Cl\n0.625553 0.142614 0.119997 Cl\n0.586890 0.529972 0.373523 Cl\n0.866293 0.296042 0.208790 Cl\n0.852462 0.985770 0.102705 Cl\n0.874447 0.642614 0.119997 Cl\n0.407587 0.639702 0.163203 Cl\n0.374447 0.857386 0.880003 Cl\n0.331071 0.919204 0.112344 Cl\n0.647538 0.485770 0.102705 Cl\n0.823103 0.428331 0.681380 Cl\n0.837904 0.260651 0.936353 Cl\n0.647774 0.816831 0.469999 Cl\n0.589105 0.133137 0.400694 Cl\n0.592413 0.360298 0.836797 Cl\n0.413110 0.470028 0.626477 Cl\n0.662096 0.760651 0.936353 Cl\n0.633707 0.796042 0.208790 Cl\n0.114713 0.832576 0.275938 Cl\n0.089105 0.366863 0.599306 Cl\n",
"nsites": 68,
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{
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{
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{
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"structure_string": "Sr12 Al8 N16\n1.0\n5.946019 0.000000 0.000000\n0.000000 9.638886 0.000000\n0.000000 0.000000 10.073215\nSr Al N\n12 8 16\ndirect\n0.250000 0.593779 0.500000 Sr\n0.250000 0.906221 0.000000 Sr\n0.750000 0.406221 0.500000 Sr\n0.750000 0.093779 0.000000 Sr\n0.384862 0.585883 0.154641 Sr\n0.384862 0.914117 0.345359 Sr\n0.115138 0.585883 0.845359 Sr\n0.115138 0.914117 0.654641 Sr\n0.615138 0.414117 0.845359 Sr\n0.615138 0.085883 0.654641 Sr\n0.884862 0.414117 0.154641 Sr\n0.884862 0.085883 0.345359 Sr\n0.830014 0.750000 0.250000 Al\n0.669986 0.750000 0.750000 Al\n0.169986 0.250000 0.750000 Al\n0.330014 0.250000 0.250000 Al\n0.250000 0.230977 0.000000 Al\n0.750000 0.730977 0.500000 Al\n0.750000 0.769023 0.000000 Al\n0.250000 0.269023 0.500000 Al\n0.479576 0.169514 0.402073 N\n0.479576 0.330486 0.097927 N\n0.020424 0.169514 0.597927 N\n0.020424 0.330486 0.902073 N\n0.520424 0.830486 0.597927 N\n0.520424 0.669514 0.902073 N\n0.979576 0.830486 0.402073 N\n0.979576 0.669514 0.097927 N\n0.129756 0.370670 0.354616 N\n0.129756 0.129330 0.145384 N\n0.370244 0.370670 0.645384 N\n0.370244 0.129330 0.854616 N\n0.870244 0.870670 0.854616 N\n0.629756 0.629330 0.354616 N\n0.629756 0.870670 0.145384 N\n0.870244 0.629330 0.645384 N\n",
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{
"id": "mp-567752",
"created_at": "2022-09-04T14:43:07.334761Z",
"structure_string": "Cs4 In6\n1.0\n-3.550561 3.550561 8.475063\n3.550561 -3.550561 8.475063\n3.550561 3.550561 -8.475063\nCs In\n4 6\ndirect\n0.388087 0.388087 0.000000 Cs\n0.611913 0.611913 0.000000 Cs\n0.250000 0.750000 0.500000 Cs\n0.750000 0.250000 0.500000 Cs\n0.005691 0.299838 0.294147 In\n0.140559 0.140559 0.000000 In\n0.859441 0.859441 0.000000 In\n0.005691 0.711544 0.705853 In\n0.288456 0.994309 0.294147 In\n0.700162 0.994309 0.705853 In\n",
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{
"id": "mp-1188615",
"created_at": "2022-09-04T14:43:06.928373Z",
"structure_string": "Tm4 B8 Ru4\n1.0\n5.857847 0.000000 0.000000\n0.000000 5.286564 0.000000\n0.000000 0.000000 6.314390\nTm B Ru\n4 8 4\ndirect\n0.011307 0.250000 0.335591 Tm\n0.511307 0.250000 0.164409 Tm\n0.988693 0.750000 0.664409 Tm\n0.488693 0.750000 0.835591 Tm\n0.366939 0.083851 0.536652 B\n0.866939 0.416149 0.963348 B\n0.633061 0.583851 0.463348 B\n0.133061 0.916149 0.036652 B\n0.633061 0.916149 0.463348 B\n0.133061 0.583851 0.036652 B\n0.366939 0.416149 0.536652 B\n0.866939 0.083851 0.963348 B\n0.181911 0.250000 0.818162 Ru\n0.681911 0.250000 0.681838 Ru\n0.818089 0.750000 0.181838 Ru\n0.318089 0.750000 0.318162 Ru\n",
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}