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{
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{
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"structure_string": "K4 Fe2 P4 S12\n1.0\n12.494793 0.000000 0.000000\n0.000000 6.050774 0.000000\n0.000000 4.390963 7.517445\nK Fe P S\n4 2 4 12\ndirect\n0.189658 0.661066 0.042425 K\n0.689658 0.338934 0.457575 K\n0.810342 0.338934 0.957575 K\n0.310342 0.661066 0.542425 K\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.026420 0.346899 0.634548 P\n0.973580 0.653101 0.365452 P\n0.473580 0.346899 0.134548 P\n0.526420 0.653101 0.865452 P\n0.906251 0.084633 0.726311 S\n0.406251 0.915367 0.773689 S\n0.343856 0.182074 0.091858 S\n0.156144 0.182074 0.591858 S\n0.843856 0.817926 0.408142 S\n0.656144 0.817926 0.908142 S\n0.550250 0.443232 0.744217 S\n0.050250 0.556768 0.755783 S\n0.449750 0.556768 0.255783 S\n0.949750 0.443232 0.244217 S\n0.593749 0.084633 0.226311 S\n0.093749 0.915367 0.273689 S\n",
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{
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"structure_string": "Pr4 Si4\n1.0\n3.968320 0.000000 0.000000\n0.000000 5.972022 0.000000\n0.000000 0.000000 8.339572\nPr Si\n4 4\ndirect\n0.250000 0.386229 0.679739 Pr\n0.750000 0.613771 0.320261 Pr\n0.750000 0.886229 0.820261 Pr\n0.250000 0.113771 0.179739 Pr\n0.250000 0.879579 0.534763 Si\n0.750000 0.120421 0.465237 Si\n0.750000 0.379579 0.965237 Si\n0.250000 0.620421 0.034763 Si\n",
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{
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"structure_string": "Na12 Sb20 F72\n1.0\n24.266328 0.000000 0.000000\n0.000000 5.588790 0.000000\n0.000000 5.377131 12.330498\nNa Sb F\n12 20 72\ndirect\n0.068612 0.237121 0.992067 Na\n0.568612 0.762879 0.507933 Na\n0.931388 0.762879 0.007933 Na\n0.431388 0.237121 0.492067 Na\n0.193305 0.458274 0.759906 Na\n0.693305 0.541726 0.740094 Na\n0.806695 0.541726 0.240094 Na\n0.306695 0.458274 0.259906 Na\n0.067087 0.992533 0.757815 Na\n0.567087 0.007467 0.742185 Na\n0.932913 0.007467 0.242185 Na\n0.432913 0.992533 0.257815 Na\n0.695585 0.867927 0.966295 Sb\n0.195585 0.132073 0.533705 Sb\n0.304415 0.132073 0.033705 Sb\n0.804415 0.867927 0.466295 Sb\n0.933535 0.336351 0.469467 Sb\n0.433535 0.663649 0.030533 Sb\n0.066465 0.663649 0.530533 Sb\n0.566465 0.336351 0.969467 Sb\n0.820464 0.943662 0.756347 Sb\n0.320464 0.056338 0.743653 Sb\n0.179536 0.056338 0.243653 Sb\n0.679536 0.943662 0.256347 Sb\n0.326030 0.775416 0.464452 Sb\n0.826030 0.224584 0.035548 Sb\n0.673970 0.224584 0.535548 Sb\n0.173970 0.775416 0.964452 Sb\n0.544092 0.486496 0.284497 Sb\n0.044092 0.513504 0.215503 Sb\n0.455908 0.513504 0.715503 Sb\n0.955908 0.486496 0.784497 Sb\n0.114938 0.622754 0.897615 F\n0.614938 0.377246 0.602385 F\n0.885062 0.377246 0.102385 F\n0.385062 0.622754 0.397615 F\n0.134980 0.100570 0.865911 F\n0.634980 0.899430 0.634089 F\n0.865020 0.899430 0.134089 F\n0.365020 0.100570 0.365911 F\n0.118337 0.463594 0.646397 F\n0.618337 0.536406 0.853603 F\n0.881663 0.536406 0.353603 F\n0.381663 0.463594 0.146397 F\n0.237814 0.095338 0.913828 F\n0.737814 0.904662 0.586172 F\n0.762186 0.904662 0.086172 F\n0.262186 0.095338 0.413828 F\n0.401296 0.477310 0.945870 F\n0.901296 0.522690 0.554130 F\n0.598704 0.522690 0.054130 F\n0.098704 0.477310 0.445870 F\n0.137033 0.964373 0.645356 F\n0.637033 0.035627 0.854644 F\n0.862967 0.035627 0.354644 F\n0.362967 0.964373 0.145356 F\n0.345418 0.924953 0.957754 F\n0.845418 0.075047 0.542246 F\n0.654582 0.075047 0.042246 F\n0.154582 0.924953 0.457754 F\n0.085158 0.779059 0.074691 F\n0.585158 0.220941 0.425309 F\n0.914842 0.220941 0.925309 F\n0.414842 0.779059 0.574691 F\n0.279200 0.688289 0.361419 F\n0.779200 0.311711 0.138581 F\n0.720800 0.311711 0.638581 F\n0.220800 0.688289 0.861419 F\n0.018410 0.341904 0.600334 F\n0.518410 0.658096 0.899666 F\n0.981590 0.658096 0.399666 F\n0.481590 0.341904 0.100334 F\n0.020395 0.726837 0.685234 F\n0.520395 0.273163 0.814766 F\n0.979605 0.273163 0.314766 F\n0.479605 0.726837 0.185234 F\n0.015726 0.367683 0.113517 F\n0.515726 0.632317 0.386483 F\n0.984274 0.632317 0.886483 F\n0.484274 0.367683 0.613517 F\n0.159963 0.210433 0.085277 F\n0.659963 0.789567 0.414723 F\n0.840037 0.789567 0.914723 F\n0.340037 0.210433 0.585277 F\n0.235428 0.802643 0.615969 F\n0.735428 0.197357 0.884031 F\n0.764572 0.197357 0.384031 F\n0.264572 0.802643 0.115969 F\n0.259844 0.218935 0.169925 F\n0.759844 0.781065 0.330075 F\n0.740156 0.781065 0.830075 F\n0.240156 0.218935 0.669925 F\n0.094278 0.079607 0.256236 F\n0.594278 0.920393 0.243764 F\n0.905722 0.920393 0.743764 F\n0.405722 0.079607 0.756236 F\n0.016194 0.217922 0.844781 F\n0.516194 0.782078 0.655219 F\n0.983806 0.782078 0.155219 F\n0.483806 0.217922 0.344781 F\n0.323229 0.399207 0.750904 F\n0.823229 0.600793 0.749096 F\n0.676771 0.600793 0.249096 F\n0.176771 0.399207 0.250904 F\n",
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"formula_full": "Na12 Sb20 F72",
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{
"id": "mp-1197963",
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"structure_string": "K6 Sm2 Ga6 B24 S24 I2\n1.0\n6.499631 -11.257691 0.000000\n6.499631 11.257691 0.000000\n0.000000 0.000000 9.378097\nK Sm Ga B S I\n6 2 6 24 24 2\ndirect\n0.000000 0.784338 0.000000 K\n0.215662 0.215662 0.000000 K\n0.784338 0.000000 0.000000 K\n0.000000 0.215662 0.500000 K\n0.784338 0.784338 0.500000 K\n0.215662 0.000000 0.500000 K\n0.333333 0.666667 0.250000 Sm\n0.666667 0.333333 0.750000 Sm\n0.000000 0.461046 0.000000 Ga\n0.538954 0.538954 0.000000 Ga\n0.461046 0.000000 0.000000 Ga\n0.000000 0.538954 0.500000 Ga\n0.461046 0.461046 0.500000 Ga\n0.538954 0.000000 0.500000 Ga\n0.204492 0.536394 0.784178 B\n0.463606 0.668098 0.784178 B\n0.331902 0.795508 0.784178 B\n0.536394 0.204492 0.215822 B\n0.668098 0.463606 0.215822 B\n0.795508 0.331902 0.215822 B\n0.795508 0.463606 0.284178 B\n0.536394 0.331902 0.284178 B\n0.668098 0.204492 0.284178 B\n0.463606 0.795508 0.715822 B\n0.331902 0.536394 0.715822 B\n0.204492 0.668098 0.715822 B\n0.252852 0.663906 0.893170 B\n0.336094 0.588946 0.893170 B\n0.411054 0.747148 0.893170 B\n0.663906 0.252852 0.106830 B\n0.588946 0.336094 0.106830 B\n0.747148 0.411054 0.106830 B\n0.747148 0.336094 0.393170 B\n0.663906 0.411054 0.393170 B\n0.588946 0.252852 0.393170 B\n0.336094 0.747148 0.606830 B\n0.411054 0.663906 0.606830 B\n0.252852 0.588946 0.606830 B\n0.066493 0.394283 0.820022 S\n0.605717 0.672210 0.820022 S\n0.327790 0.933507 0.820022 S\n0.394283 0.066493 0.179978 S\n0.672210 0.605717 0.179978 S\n0.933507 0.327790 0.179978 S\n0.933507 0.605717 0.320022 S\n0.394283 0.327790 0.320022 S\n0.672210 0.066493 0.320022 S\n0.605717 0.933507 0.679978 S\n0.327790 0.394283 0.679978 S\n0.066493 0.672210 0.679978 S\n0.160219 0.652839 0.052409 S\n0.347161 0.507380 0.052409 S\n0.492620 0.839781 0.052409 S\n0.652839 0.160219 0.947591 S\n0.507380 0.347161 0.947591 S\n0.839781 0.492620 0.947591 S\n0.839781 0.347161 0.552409 S\n0.652839 0.492620 0.552409 S\n0.507380 0.160219 0.552409 S\n0.347161 0.839781 0.447591 S\n0.492620 0.652839 0.447591 S\n0.160219 0.507380 0.447591 S\n0.000000 0.000000 0.750000 I\n0.000000 0.000000 0.250000 I\n",
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},
{
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