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{
"id": "mp-570123",
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"structure_string": "Cs12 Bi4 Cl24\n1.0\n4.200068 13.757523 0.000000\n-4.200068 13.757523 0.000000\n0.000000 2.239807 13.251354\nCs Bi Cl\n12 4 24\ndirect\n0.024873 0.652333 0.299147 Cs\n0.204654 0.696051 0.932222 Cs\n0.467915 0.840338 0.854884 Cs\n0.975127 0.347667 0.700853 Cs\n0.840338 0.467915 0.354884 Cs\n0.696051 0.204654 0.432222 Cs\n0.652333 0.024873 0.799147 Cs\n0.159662 0.532085 0.645116 Cs\n0.532085 0.159662 0.145116 Cs\n0.303949 0.795346 0.567778 Cs\n0.347667 0.975127 0.200853 Cs\n0.795346 0.303949 0.067778 Cs\n0.783637 0.216363 0.750000 Bi\n0.500000 0.000000 0.500000 Bi\n0.216363 0.783637 0.250000 Bi\n0.000000 0.500000 0.000000 Bi\n0.381111 0.272398 0.419238 Cl\n0.139166 0.361661 0.185483 Cl\n0.361661 0.139166 0.685483 Cl\n0.832849 0.282643 0.564906 Cl\n0.502326 0.611965 0.319159 Cl\n0.611965 0.502326 0.819159 Cl\n0.222511 0.131858 0.465330 Cl\n0.727602 0.618889 0.080762 Cl\n0.272398 0.381111 0.919238 Cl\n0.860834 0.638339 0.814517 Cl\n0.082924 0.031809 0.806310 Cl\n0.917076 0.968191 0.193690 Cl\n0.131858 0.222511 0.965330 Cl\n0.282643 0.832849 0.064906 Cl\n0.031809 0.082924 0.306310 Cl\n0.777489 0.868142 0.534670 Cl\n0.167151 0.717357 0.435094 Cl\n0.638339 0.860834 0.314517 Cl\n0.968191 0.917076 0.693690 Cl\n0.388035 0.497674 0.180841 Cl\n0.618889 0.727602 0.580762 Cl\n0.868142 0.777489 0.034670 Cl\n0.717357 0.167151 0.935094 Cl\n0.497674 0.388035 0.680841 Cl\n",
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{
"id": "mp-5834",
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"structure_string": "Mg16 Si16 O48\n1.0\n5.245794 0.000000 0.000000\n0.000000 8.945396 0.000000\n0.000000 0.000000 18.449503\nMg Si O\n16 16 48\ndirect\n0.130474 0.347218 0.375879 Mg\n0.630474 0.652782 0.124121 Mg\n0.369526 0.847218 0.624121 Mg\n0.869526 0.152782 0.875879 Mg\n0.869526 0.652782 0.624121 Mg\n0.369526 0.347218 0.875879 Mg\n0.630474 0.152782 0.375879 Mg\n0.130474 0.847218 0.124121 Mg\n0.636481 0.511190 0.376066 Mg\n0.136481 0.488810 0.123934 Mg\n0.863519 0.011190 0.623934 Mg\n0.363519 0.988810 0.876066 Mg\n0.363519 0.488810 0.623934 Mg\n0.863519 0.511190 0.876066 Mg\n0.136481 0.988810 0.376066 Mg\n0.636481 0.011190 0.123934 Mg\n0.944456 0.658957 0.271866 Si\n0.444456 0.341043 0.228134 Si\n0.555544 0.158957 0.728134 Si\n0.055544 0.841043 0.771866 Si\n0.055544 0.341043 0.728134 Si\n0.555544 0.658957 0.771866 Si\n0.444456 0.841043 0.271866 Si\n0.944456 0.158957 0.228134 Si\n0.204423 0.662692 0.474182 Si\n0.704423 0.337308 0.025818 Si\n0.295577 0.162692 0.525818 Si\n0.795577 0.837308 0.974182 Si\n0.795577 0.337308 0.525818 Si\n0.295577 0.662692 0.974182 Si\n0.704423 0.837308 0.474182 Si\n0.204423 0.162692 0.025818 Si\n0.400594 0.303246 0.051458 O\n0.900594 0.696754 0.448542 O\n0.099406 0.803246 0.948542 O\n0.599406 0.196754 0.551458 O\n0.599406 0.696754 0.948542 O\n0.099406 0.303246 0.551458 O\n0.900594 0.196754 0.051458 O\n0.400594 0.803246 0.448542 O\n0.309262 0.017420 0.067509 O\n0.809262 0.982580 0.432491 O\n0.190738 0.517420 0.932491 O\n0.690738 0.482580 0.567509 O\n0.690738 0.982580 0.932491 O\n0.190738 0.017420 0.567509 O\n0.809262 0.482580 0.067509 O\n0.309262 0.517420 0.432491 O\n0.203546 0.159227 0.937012 O\n0.703546 0.840773 0.562988 O\n0.296454 0.659227 0.062988 O\n0.952560 0.999318 0.188404 O\n0.796454 0.340773 0.437012 O\n0.296454 0.159227 0.437012 O\n0.703546 0.340773 0.937012 O\n0.203546 0.659227 0.562988 O\n0.161824 0.278721 0.197065 O\n0.661824 0.721279 0.302935 O\n0.338176 0.778721 0.802935 O\n0.838176 0.221279 0.697065 O\n0.838176 0.721279 0.802935 O\n0.338176 0.278721 0.697065 O\n0.661824 0.221279 0.197065 O\n0.161824 0.778721 0.302935 O\n0.960918 0.660080 0.183616 O\n0.460918 0.339920 0.316384 O\n0.539082 0.160080 0.816384 O\n0.039082 0.839920 0.683616 O\n0.039082 0.339920 0.816384 O\n0.539082 0.660080 0.683616 O\n0.460918 0.839920 0.183616 O\n0.960918 0.160080 0.316384 O\n0.952560 0.499318 0.311596 O\n0.452560 0.500682 0.188404 O\n0.547440 0.999318 0.688404 O\n0.047440 0.000682 0.811596 O\n0.047440 0.500682 0.688404 O\n0.547440 0.499318 0.811596 O\n0.452560 0.000682 0.311596 O\n0.796454 0.840773 0.062988 O\n",
"nsites": 80,
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"elements": [
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],
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"density": 3.0807640373365843,
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"volume": 865.7559289834046,
"volume_molar": 6.517130085178283,
"formula_full": "Mg16 Si16 O48",
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},
{
"id": "mp-19490",
"created_at": "2022-09-04T14:46:57.466573Z",
"structure_string": "Pr4 Tl4 Mo8 O32\n1.0\n5.259584 0.000000 0.000000\n0.000000 8.419960 0.000000\n0.000000 0.000000 19.309545\nPr Tl Mo O\n4 4 8 32\ndirect\n0.500000 0.750000 0.505629 Pr\n0.000000 0.250000 0.994371 Pr\n0.500000 0.250000 0.494371 Pr\n0.000000 0.750000 0.005629 Pr\n0.000000 0.750000 0.771567 Tl\n0.500000 0.250000 0.728433 Tl\n0.000000 0.250000 0.228433 Tl\n0.500000 0.750000 0.271567 Tl\n0.480780 0.513177 0.898419 Mo\n0.980780 0.486823 0.601581 Mo\n0.019220 0.013177 0.601581 Mo\n0.519220 0.986823 0.898419 Mo\n0.519220 0.486823 0.101581 Mo\n0.019220 0.513177 0.398419 Mo\n0.980780 0.986823 0.398419 Mo\n0.480780 0.013177 0.101581 Mo\n0.602064 0.519864 0.813495 O\n0.102064 0.480136 0.686505 O\n0.897936 0.019864 0.686505 O\n0.397936 0.980136 0.813495 O\n0.397936 0.480136 0.186505 O\n0.897936 0.519864 0.313495 O\n0.102064 0.980136 0.313495 O\n0.602064 0.019864 0.186505 O\n0.747611 0.498861 0.961456 O\n0.247611 0.501139 0.538544 O\n0.752389 0.998861 0.538544 O\n0.252389 0.001139 0.961456 O\n0.252389 0.501139 0.038544 O\n0.752389 0.498861 0.461456 O\n0.247611 0.001139 0.461456 O\n0.747611 0.998861 0.038544 O\n0.279103 0.841663 0.097349 O\n0.779103 0.158337 0.402651 O\n0.220897 0.341663 0.402651 O\n0.720897 0.658337 0.097349 O\n0.720897 0.158337 0.902651 O\n0.220897 0.841663 0.597349 O\n0.779103 0.658337 0.597349 O\n0.279103 0.341663 0.902651 O\n0.265218 0.180344 0.091657 O\n0.765218 0.819656 0.408343 O\n0.234782 0.680344 0.408343 O\n0.734782 0.319656 0.091657 O\n0.734782 0.819656 0.908343 O\n0.234782 0.180344 0.591657 O\n0.765218 0.319656 0.591657 O\n0.265218 0.680344 0.908343 O\n",
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"formula_full": "Pr4 Tl4 Mo8 O32",
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"spacegroup": 60
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{
"id": "mp-652046",
"created_at": "2022-09-04T14:46:57.472667Z",
"structure_string": "Re12 S16 Br4\n1.0\n11.666838 0.000000 0.000000\n0.000000 6.456478 0.000000\n0.000000 4.700562 10.041715\nRe S Br\n12 16 4\ndirect\n0.524104 0.311191 0.436829 Re\n0.440884 0.041916 0.335387 Re\n0.352903 0.036047 0.553543 Re\n0.475896 0.688809 0.563171 Re\n0.024104 0.688809 0.063171 Re\n0.975896 0.311191 0.936829 Re\n0.559116 0.958084 0.664613 Re\n0.059116 0.041916 0.835387 Re\n0.647097 0.963953 0.446457 Re\n0.940884 0.958084 0.164613 Re\n0.852903 0.963953 0.946457 Re\n0.147097 0.036047 0.053543 Re\n0.664007 0.641753 0.661739 S\n0.563867 0.732824 0.344483 S\n0.936133 0.732824 0.844483 S\n0.290104 0.784143 0.459101 S\n0.790104 0.215857 0.040899 S\n0.897942 0.294496 0.741308 S\n0.102058 0.705504 0.258692 S\n0.709896 0.215857 0.540899 S\n0.063867 0.267176 0.155517 S\n0.436133 0.267176 0.655517 S\n0.397942 0.705504 0.758692 S\n0.335993 0.358247 0.338261 S\n0.164007 0.358247 0.838261 S\n0.602058 0.294496 0.241308 S\n0.835993 0.641753 0.161739 S\n0.209896 0.784143 0.959101 S\n0.635317 0.891191 0.902475 Br\n0.864683 0.891191 0.402475 Br\n0.364683 0.108809 0.097525 Br\n0.135317 0.108809 0.597525 Br\n",
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"volume": 756.4090813418358,
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"formula_full": "Re12 S16 Br4",
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{
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"structure_string": "Dy5 Mo2 O12\n1.0\n2.884143 6.188435 0.000000\n-2.884143 6.188435 0.000000\n0.000000 2.350548 7.215557\nDy Mo O\n5 2 12\ndirect\n0.305031 0.305031 0.361204 Dy\n0.694969 0.694969 0.638796 Dy\n0.314207 0.314207 0.821499 Dy\n0.685793 0.685793 0.178501 Dy\n0.000000 0.000000 0.500000 Dy\n0.781147 0.218853 0.000000 Mo\n0.218853 0.781147 0.000000 Mo\n0.909138 0.420407 0.915918 O\n0.420407 0.909138 0.915918 O\n0.090862 0.579593 0.084082 O\n0.579593 0.090862 0.084082 O\n0.096831 0.592754 0.575287 O\n0.592754 0.096831 0.575287 O\n0.903169 0.407246 0.424713 O\n0.407246 0.903169 0.424713 O\n0.999483 0.999483 0.793748 O\n0.000517 0.000517 0.206252 O\n0.500323 0.500323 0.817020 O\n0.499677 0.499677 0.182980 O\n",
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{
"id": "mp-21735",
"created_at": "2022-09-04T14:47:05.271829Z",
"structure_string": "Li4 Fe20 O32\n1.0\n8.489981 0.000000 0.000000\n0.000000 8.489981 0.000000\n0.000000 0.000000 8.489981\nLi Fe O\n4 20 32\ndirect\n0.875000 0.375000 0.125000 Li\n0.375000 0.125000 0.875000 Li\n0.625000 0.625000 0.625000 Li\n0.125000 0.875000 0.375000 Li\n0.875000 0.864380 0.614380 Fe\n0.755259 0.244741 0.744741 Fe\n0.125000 0.364380 0.885620 Fe\n0.385620 0.375000 0.635620 Fe\n0.244741 0.744741 0.755259 Fe\n0.625000 0.135620 0.114380 Fe\n0.364380 0.885620 0.125000 Fe\n0.494741 0.505259 0.005259 Fe\n0.885620 0.125000 0.364380 Fe\n0.864380 0.614380 0.875000 Fe\n0.114380 0.625000 0.135620 Fe\n0.255259 0.255259 0.255259 Fe\n0.994741 0.994741 0.994741 Fe\n0.744741 0.755259 0.244741 Fe\n0.505259 0.005259 0.494741 Fe\n0.375000 0.635620 0.385620 Fe\n0.614380 0.875000 0.864380 Fe\n0.005259 0.494741 0.505259 Fe\n0.135620 0.114380 0.625000 Fe\n0.635620 0.385620 0.375000 Fe\n0.123906 0.128817 0.866827 O\n0.610336 0.889664 0.110336 O\n0.389664 0.389664 0.389664 O\n0.866827 0.123906 0.128817 O\n0.376094 0.871183 0.366827 O\n0.116827 0.878817 0.626094 O\n0.623906 0.371183 0.133173 O\n0.126094 0.383173 0.121183 O\n0.633173 0.876094 0.628817 O\n0.366827 0.376094 0.871183 O\n0.639664 0.139664 0.360336 O\n0.378817 0.873906 0.883173 O\n0.360336 0.639664 0.139664 O\n0.121183 0.126094 0.383173 O\n0.373906 0.616827 0.621183 O\n0.883173 0.378817 0.873906 O\n0.616827 0.621183 0.373906 O\n0.626094 0.116827 0.878817 O\n0.139664 0.360336 0.639664 O\n0.133173 0.623906 0.371183 O\n0.110336 0.610336 0.889664 O\n0.383173 0.121183 0.126094 O\n0.871183 0.366827 0.376094 O\n0.860336 0.860336 0.860336 O\n0.371183 0.133173 0.623906 O\n0.621183 0.373906 0.616827 O\n0.628817 0.633173 0.876094 O\n0.876094 0.628817 0.633173 O\n0.873906 0.883173 0.378817 O\n0.878817 0.626094 0.116827 O\n0.889664 0.110336 0.610336 O\n0.128817 0.866827 0.123906 O\n",
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{
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