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{
"id": "mp-555189",
"created_at": "2022-09-04T14:46:09.452454Z",
"structure_string": "Rb8 Li4 C12 S12 O36 F36\n1.0\n16.594662 0.000000 0.000000\n0.000000 5.426133 0.000000\n0.000000 5.306234 20.045509\nRb Li C S O F\n8 4 12 12 36 36\ndirect\n0.375537 0.536255 0.987649 Rb\n0.841769 0.174126 0.723439 Rb\n0.875537 0.463745 0.512351 Rb\n0.624463 0.463745 0.012351 Rb\n0.658231 0.174126 0.223439 Rb\n0.341769 0.825874 0.776561 Rb\n0.158231 0.825874 0.276561 Rb\n0.124463 0.536255 0.487649 Rb\n0.232280 0.955832 0.574989 Li\n0.267720 0.955832 0.074989 Li\n0.732280 0.044168 0.925011 Li\n0.767720 0.044168 0.425011 Li\n0.089614 0.450928 0.097180 C\n0.410386 0.450928 0.597180 C\n0.641376 0.806703 0.610221 C\n0.589614 0.549072 0.402820 C\n0.858624 0.806703 0.110221 C\n0.551901 0.298642 0.806126 C\n0.051901 0.701358 0.693874 C\n0.948099 0.298642 0.306126 C\n0.358624 0.193297 0.389779 C\n0.141376 0.193297 0.889779 C\n0.910386 0.549072 0.902820 C\n0.448099 0.701358 0.193874 C\n0.750521 0.865488 0.589570 S\n0.032976 0.903003 0.607469 S\n0.250521 0.134512 0.910430 S\n0.249479 0.134512 0.410430 S\n0.692971 0.602451 0.365843 S\n0.467024 0.903003 0.107469 S\n0.749479 0.865488 0.089570 S\n0.967024 0.096997 0.392531 S\n0.532976 0.096997 0.892531 S\n0.307029 0.397549 0.634157 S\n0.192971 0.397549 0.134157 S\n0.807029 0.602451 0.865843 S\n0.183112 0.430228 0.201182 O\n0.745140 0.865857 0.018703 O\n0.792663 0.651820 0.633375 O\n0.501523 0.275132 0.928402 O\n0.886361 0.999042 0.414918 O\n0.316888 0.430228 0.701182 O\n0.245140 0.134143 0.481297 O\n0.523256 0.096779 0.116998 O\n0.707337 0.651820 0.133375 O\n0.754860 0.865857 0.518703 O\n0.001523 0.724868 0.571598 O\n0.257114 0.589754 0.589031 O\n0.233859 0.886263 0.397844 O\n0.766141 0.113737 0.602156 O\n0.733859 0.113737 0.102156 O\n0.113639 0.000958 0.585082 O\n0.613639 0.999042 0.914918 O\n0.292663 0.348180 0.866625 O\n0.386361 0.000958 0.085082 O\n0.207337 0.348180 0.366625 O\n0.254860 0.134143 0.981297 O\n0.683112 0.569772 0.298818 O\n0.288211 0.134524 0.632808 O\n0.816888 0.569772 0.798818 O\n0.498477 0.724868 0.071598 O\n0.976744 0.096779 0.616998 O\n0.476744 0.903221 0.883002 O\n0.711789 0.865476 0.367192 O\n0.211789 0.134524 0.132808 O\n0.742886 0.410246 0.410969 O\n0.998477 0.275132 0.428402 O\n0.266141 0.886263 0.897844 O\n0.023256 0.903221 0.383002 O\n0.757114 0.410246 0.910969 O\n0.242886 0.589754 0.089031 O\n0.788211 0.865476 0.867192 O\n0.038339 0.275911 0.134176 F\n0.120455 0.431549 0.892261 F\n0.620455 0.568451 0.607739 F\n0.626684 0.830449 0.672779 F\n0.563727 0.312885 0.402100 F\n0.436273 0.687115 0.597900 F\n0.411077 0.429784 0.533871 F\n0.379545 0.431549 0.392261 F\n0.588923 0.570216 0.466129 F\n0.961661 0.724089 0.865824 F\n0.879545 0.568451 0.107739 F\n0.936273 0.312885 0.902100 F\n0.126684 0.169551 0.827221 F\n0.873316 0.830449 0.172779 F\n0.904871 0.976943 0.066821 F\n0.595129 0.976943 0.566821 F\n0.461661 0.275911 0.634176 F\n0.373316 0.169551 0.327221 F\n0.981253 0.600459 0.722655 F\n0.897497 0.492504 0.307278 F\n0.538339 0.724089 0.365824 F\n0.602503 0.492504 0.807278 F\n0.911077 0.570216 0.966129 F\n0.018747 0.399541 0.277345 F\n0.063727 0.687115 0.097900 F\n0.915445 0.158016 0.267426 F\n0.518747 0.600459 0.222655 F\n0.397497 0.507496 0.192722 F\n0.415445 0.841984 0.232574 F\n0.095129 0.023057 0.933179 F\n0.102503 0.507496 0.692722 F\n0.404871 0.023057 0.433179 F\n0.584555 0.158016 0.767426 F\n0.481253 0.399541 0.777345 F\n0.088923 0.429784 0.033871 F\n0.084555 0.841984 0.732574 F\n",
"nsites": 108,
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"elements": [
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"C",
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"O",
"F"
],
"chemical_system": "C-F-Li-O-Rb-S",
"density": 2.30023118918238,
"density_atomic": 0.059833970279129935,
"volume": 1804.994712805651,
"volume_molar": 10.064752066269817,
"formula_full": "Rb8 Li4 C12 S12 O36 F36",
"formula_reduced": "Rb2LiC3S3(OF)9",
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"energy": -639.88883846,
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"updated_at": "2021-11-28T01:37:14.338000Z",
"spacegroup": 14
},
{
"id": "mp-1221546",
"created_at": "2022-09-04T14:44:19.859611Z",
"structure_string": "Na16 Al12 Si12 I3 Cl1 O48\n1.0\n9.081752 0.000000 0.000000\n0.000000 9.081790 0.000000\n0.000000 0.000000 18.163431\nNa Al Si I Cl O\n16 12 12 3 1 48\ndirect\n0.304097 0.695903 0.152052 Na\n0.304112 0.695888 0.652054 Na\n0.695903 0.304097 0.152052 Na\n0.695888 0.304112 0.652054 Na\n0.304112 0.304112 0.347946 Na\n0.304097 0.304097 0.847948 Na\n0.695888 0.695888 0.347946 Na\n0.695903 0.695903 0.847948 Na\n0.804063 0.804062 0.097971 Na\n0.809265 0.809258 0.595378 Na\n0.190735 0.809258 0.404622 Na\n0.195937 0.804062 0.902029 Na\n0.809265 0.190742 0.404622 Na\n0.804063 0.195938 0.902029 Na\n0.195937 0.195938 0.097971 Na\n0.190735 0.190742 0.595378 Na\n0.500000 0.000000 0.125017 Al\n0.500000 0.000000 0.625021 Al\n0.000050 0.749954 0.250027 Al\n0.999950 0.749954 0.749973 Al\n0.250003 0.500000 0.000000 Al\n0.250073 0.500000 0.500000 Al\n0.999950 0.250046 0.250027 Al\n0.000050 0.250046 0.749973 Al\n0.749997 0.500000 0.000000 Al\n0.749927 0.500000 0.500000 Al\n0.500000 0.000000 0.374979 Al\n0.500000 0.000000 0.874983 Al\n0.000000 0.500000 0.124995 Si\n0.000000 0.500000 0.624914 Si\n0.500000 0.749988 0.000000 Si\n0.500000 0.750149 0.500000 Si\n0.249931 0.999874 0.250075 Si\n0.249931 0.000126 0.749925 Si\n0.500000 0.250012 0.000000 Si\n0.500000 0.249851 0.500000 Si\n0.750069 0.000126 0.250075 Si\n0.750069 0.999874 0.749925 Si\n0.000000 0.500000 0.375086 Si\n0.000000 0.500000 0.875005 Si\n0.500000 0.500000 0.249976 I\n0.500000 0.500000 0.750024 I\n0.000000 0.000000 0.000000 I\n0.000000 0.000000 0.500000 Cl\n0.348814 0.947482 0.179158 O\n0.348657 0.947435 0.679115 O\n0.052497 0.641668 0.174395 O\n0.052590 0.641793 0.674344 O\n0.358316 0.651207 0.026246 O\n0.358227 0.651317 0.526298 O\n0.651186 0.052518 0.179158 O\n0.651343 0.052565 0.679115 O\n0.947503 0.358332 0.174395 O\n0.947410 0.358207 0.674344 O\n0.641684 0.348793 0.026246 O\n0.641773 0.348683 0.526298 O\n0.348657 0.052565 0.320885 O\n0.348814 0.052518 0.820842 O\n0.052590 0.358207 0.325656 O\n0.052497 0.358332 0.825605 O\n0.358227 0.348683 0.473702 O\n0.358316 0.348793 0.973754 O\n0.651343 0.947435 0.320885 O\n0.651186 0.947482 0.820842 O\n0.947410 0.641793 0.325656 O\n0.947503 0.641668 0.825605 O\n0.641773 0.651317 0.473702 O\n0.641684 0.651207 0.973754 O\n0.848835 0.858300 0.223767 O\n0.848930 0.858477 0.723541 O\n0.552495 0.848814 0.070843 O\n0.552896 0.848953 0.570770 O\n0.858304 0.552501 0.075589 O\n0.858461 0.552890 0.575524 O\n0.151070 0.858477 0.276459 O\n0.151165 0.858300 0.776233 O\n0.447104 0.848953 0.429230 O\n0.447505 0.848814 0.929157 O\n0.141539 0.552890 0.424476 O\n0.141696 0.552501 0.924411 O\n0.848930 0.141523 0.276459 O\n0.848835 0.141700 0.776233 O\n0.552896 0.151047 0.429230 O\n0.552495 0.151186 0.929157 O\n0.858461 0.447110 0.424476 O\n0.858304 0.447499 0.924411 O\n0.151165 0.141700 0.223767 O\n0.151070 0.141523 0.723541 O\n0.447505 0.151186 0.070843 O\n0.447104 0.151047 0.570770 O\n0.141696 0.447499 0.075589 O\n0.141539 0.447110 0.575524 O\n",
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"formula_full": "Na16 Al12 Si12 I3 Cl1 O48",
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},
{
"id": "mp-1197042",
"created_at": "2022-09-04T14:44:01.326407Z",
"structure_string": "Na2 P2 H12 C4 N8 O8\n1.0\n-0.098879 0.000000 -7.279211\n-4.360745 -6.049567 1.010126\n-4.360745 6.049567 1.010126\nNa P H C N O\n2 2 12 4 8 8\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.250000 0.249559 0.750441 P\n0.750000 0.750441 0.249559 P\n0.096889 0.123763 0.432598 H\n0.403111 0.567402 0.876237 H\n0.903111 0.876237 0.567402 H\n0.596889 0.432598 0.123763 H\n0.572101 0.235102 0.617959 H\n0.927899 0.382041 0.764898 H\n0.427899 0.764898 0.382041 H\n0.072101 0.617959 0.235102 H\n0.644137 0.238704 0.403015 H\n0.855863 0.596985 0.761296 H\n0.355863 0.761296 0.596985 H\n0.144137 0.403015 0.238704 H\n0.361556 0.194213 0.397339 C\n0.138444 0.602661 0.805787 C\n0.638444 0.805787 0.602661 C\n0.861556 0.397339 0.194213 C\n0.227919 0.180094 0.509866 N\n0.272081 0.490134 0.819906 N\n0.772080 0.819906 0.490134 N\n0.727920 0.509866 0.180094 N\n0.542917 0.243563 0.484676 N\n0.957083 0.515324 0.756437 N\n0.457083 0.756437 0.515324 N\n0.042917 0.484676 0.243563 N\n0.063976 0.168305 0.786890 O\n0.436024 0.213110 0.831695 O\n0.936024 0.831695 0.213110 O\n0.563976 0.786890 0.168305 O\n0.313161 0.164871 0.223112 O\n0.186839 0.776888 0.835129 O\n0.686839 0.835129 0.776888 O\n0.813161 0.223112 0.164871 O\n",
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"formula_full": "Na2 P2 H12 C4 N8 O8",
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},
{
"id": "mp-1205248",
"created_at": "2022-09-04T14:48:19.897369Z",
"structure_string": "K12 H12 Pt4 S8 Br8 O28\n1.0\n7.139833 0.000000 0.000000\n0.000000 8.866062 0.000000\n0.000000 3.672194 21.683405\nK H Pt S Br O\n12 12 4 8 8 28\ndirect\n0.594534 0.645359 0.238467 K\n0.094534 0.354641 0.261533 K\n0.405466 0.354641 0.761533 K\n0.905466 0.645359 0.738467 K\n0.631390 0.728787 0.010059 K\n0.131390 0.271213 0.489941 K\n0.368610 0.271213 0.989941 K\n0.868610 0.728787 0.510059 K\n0.103490 0.886167 0.129958 K\n0.603490 0.113833 0.370042 K\n0.896510 0.113833 0.870042 K\n0.396510 0.886167 0.629958 K\n0.533564 0.965238 0.781302 H\n0.033564 0.034762 0.718698 H\n0.466436 0.034762 0.218698 H\n0.966436 0.965238 0.281302 H\n0.249803 0.556804 0.064314 H\n0.749803 0.443196 0.435686 H\n0.750197 0.443196 0.935686 H\n0.250197 0.556804 0.564314 H\n0.393415 0.465100 0.109707 H\n0.893415 0.534900 0.390293 H\n0.606585 0.534900 0.890293 H\n0.106585 0.465100 0.609707 H\n0.273246 0.782667 0.872268 Pt\n0.773246 0.217333 0.627732 Pt\n0.726754 0.217333 0.127732 Pt\n0.226754 0.782667 0.372268 Pt\n0.426701 0.725339 0.788994 S\n0.926701 0.274661 0.711006 S\n0.573299 0.274661 0.211006 S\n0.073299 0.725339 0.288994 S\n0.416920 0.011439 0.875380 S\n0.916920 0.988561 0.624620 S\n0.583080 0.988561 0.124620 S\n0.083080 0.011439 0.375380 S\n0.113426 0.524662 0.878626 Br\n0.613426 0.475338 0.621374 Br\n0.886574 0.475338 0.121374 Br\n0.386574 0.524662 0.378626 Br\n0.099748 0.818445 0.968506 Br\n0.599748 0.181555 0.531494 Br\n0.900252 0.181555 0.031494 Br\n0.400252 0.818445 0.468506 Br\n0.281442 0.135802 0.880790 O\n0.781442 0.864198 0.619210 O\n0.718558 0.864198 0.119210 O\n0.218558 0.135802 0.380790 O\n0.529837 0.868110 0.752384 O\n0.029837 0.131890 0.747616 O\n0.470163 0.131890 0.247616 O\n0.970163 0.868110 0.252384 O\n0.303710 0.671461 0.742817 O\n0.803710 0.328539 0.757183 O\n0.696290 0.328539 0.257183 O\n0.196290 0.671461 0.242817 O\n0.575009 0.609549 0.809763 O\n0.075009 0.390451 0.690237 O\n0.424991 0.390451 0.190237 O\n0.924991 0.609549 0.309763 O\n0.528095 0.065741 0.814949 O\n0.028095 0.934259 0.685051 O\n0.471905 0.934259 0.185051 O\n0.971905 0.065741 0.314949 O\n0.556085 0.994146 0.926135 O\n0.056085 0.005854 0.573865 O\n0.443915 0.005854 0.073865 O\n0.943915 0.994146 0.426135 O\n0.376637 0.515914 0.066291 O\n0.876637 0.484086 0.433709 O\n0.623363 0.484086 0.933709 O\n0.123363 0.515914 0.566291 O\n",
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"formula_full": "K12 H12 Pt4 S8 Br8 O28",
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{
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{
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}