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{
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{
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{
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"structure_string": "Ti8 Fe2 Bi6 O28\n1.0\n-5.107188 -0.042993 5.107187\n-5.150212 0.000002 -5.150211\n-0.042991 -10.257418 0.042995\nTi Fe Bi O\n8 2 6 28\ndirect\n0.250000 0.750000 0.250000 Ti\n0.750000 0.250000 0.750000 Ti\n0.999999 0.499999 0.499999 Ti\n0.500001 0.000001 0.000001 Ti\n0.750000 0.750000 0.250000 Ti\n0.250000 0.250000 0.750000 Ti\n0.999999 0.000001 0.499999 Ti\n0.500000 0.499999 0.000001 Ti\n0.250000 0.749998 0.750003 Fe\n0.750000 0.250003 0.250000 Fe\n0.000000 0.499999 0.000000 Bi\n0.500000 0.000001 0.500000 Bi\n0.250000 0.250000 0.250000 Bi\n0.750000 0.750000 0.750000 Bi\n0.000000 0.000001 0.000000 Bi\n0.500000 0.499999 0.500000 Bi\n0.965995 0.250000 0.141997 O\n0.465994 0.750000 0.641997 O\n0.034006 0.750000 0.858003 O\n0.534005 0.250000 0.358003 O\n0.796074 0.047372 0.625648 O\n0.296074 0.547372 0.125649 O\n0.796074 0.452627 0.625648 O\n0.296074 0.952628 0.125649 O\n0.998705 0.250000 0.828277 O\n0.498706 0.750000 0.328276 O\n0.203926 0.952628 0.374351 O\n0.703926 0.452627 0.874352 O\n0.203926 0.547372 0.374351 O\n0.703926 0.047372 0.874352 O\n0.001294 0.750000 0.171724 O\n0.501295 0.250000 0.671723 O\n0.199021 0.450802 0.625886 O\n0.699021 0.950802 0.125887 O\n0.199020 0.049198 0.625886 O\n0.699021 0.549198 0.125887 O\n0.998221 0.250000 0.425090 O\n0.498221 0.750000 0.925091 O\n0.800979 0.549198 0.374113 O\n0.300980 0.049198 0.874114 O\n0.800979 0.950802 0.374113 O\n0.300979 0.450802 0.874114 O\n0.001779 0.750000 0.574909 O\n0.501779 0.250000 0.074910 O\n",
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{
"id": "mp-768967",
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"structure_string": "Li40 B8 O32\n1.0\n8.504129 0.000000 0.000000\n0.000000 8.789478 0.000000\n0.000000 0.000000 8.877838\nLi B O\n40 8 32\ndirect\n0.850279 0.383312 0.103997 Li\n0.350279 0.116688 0.103997 Li\n0.159943 0.891882 0.111666 Li\n0.659943 0.608118 0.111666 Li\n0.638699 0.153501 0.121127 Li\n0.138699 0.346499 0.121127 Li\n0.914319 0.119261 0.142499 Li\n0.414319 0.380739 0.142499 Li\n0.598584 0.879197 0.159748 Li\n0.098584 0.620803 0.159748 Li\n0.098584 0.120803 0.340252 Li\n0.598584 0.379197 0.340252 Li\n0.414319 0.880739 0.357501 Li\n0.914319 0.619261 0.357501 Li\n0.138699 0.846499 0.378873 Li\n0.638699 0.653501 0.378873 Li\n0.159943 0.391882 0.388334 Li\n0.659943 0.108118 0.388334 Li\n0.850279 0.883312 0.396003 Li\n0.350279 0.616688 0.396003 Li\n0.649721 0.383312 0.603997 Li\n0.149721 0.116688 0.603997 Li\n0.340057 0.891882 0.611666 Li\n0.840057 0.608118 0.611666 Li\n0.361301 0.346499 0.621127 Li\n0.861301 0.153501 0.621127 Li\n0.085681 0.380739 0.642499 Li\n0.585681 0.119261 0.642499 Li\n0.901416 0.879197 0.659748 Li\n0.401416 0.620803 0.659748 Li\n0.901416 0.379197 0.840252 Li\n0.401416 0.120803 0.840252 Li\n0.585681 0.619261 0.857501 Li\n0.085681 0.880739 0.857501 Li\n0.361301 0.846499 0.878873 Li\n0.861301 0.653501 0.878873 Li\n0.340057 0.391882 0.888334 Li\n0.840057 0.108118 0.888334 Li\n0.649721 0.883312 0.896003 Li\n0.149721 0.616688 0.896003 Li\n0.882736 0.856887 0.133428 B\n0.382736 0.643113 0.133428 B\n0.882736 0.356887 0.366572 B\n0.382736 0.143113 0.366572 B\n0.617264 0.856887 0.633428 B\n0.117264 0.643113 0.633428 B\n0.617264 0.356887 0.866572 B\n0.117264 0.143113 0.866572 B\n0.483347 0.732820 0.025779 O\n0.983347 0.767180 0.025779 O\n0.775160 0.970668 0.051444 O\n0.275160 0.529332 0.051444 O\n0.991346 0.947687 0.241194 O\n0.491346 0.552313 0.241194 O\n0.781660 0.756316 0.231422 O\n0.281660 0.743684 0.231422 O\n0.781660 0.256316 0.268578 O\n0.281660 0.243684 0.268578 O\n0.991346 0.447687 0.258806 O\n0.491346 0.052313 0.258806 O\n0.775160 0.470668 0.448556 O\n0.275160 0.029332 0.448556 O\n0.483347 0.232820 0.474221 O\n0.983347 0.267180 0.474221 O\n0.016653 0.732820 0.525779 O\n0.516653 0.767180 0.525779 O\n0.724840 0.970668 0.551444 O\n0.224840 0.529332 0.551444 O\n0.508654 0.947687 0.741194 O\n0.008654 0.552313 0.741194 O\n0.718340 0.756316 0.731422 O\n0.218340 0.743684 0.731422 O\n0.718340 0.256316 0.768578 O\n0.218340 0.243684 0.768578 O\n0.508654 0.447687 0.758806 O\n0.008654 0.052313 0.758806 O\n0.224840 0.029332 0.948556 O\n0.724840 0.470668 0.948556 O\n0.016653 0.232820 0.974221 O\n0.516653 0.267180 0.974221 O\n",
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{
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"structure_string": "Si8 H72 C28 N8\n1.0\n11.478201 0.000000 0.000000\n0.000000 10.013424 0.000000\n0.000000 2.677662 11.993406\nSi H C N\n8 72 28 8\ndirect\n0.456041 0.989943 0.267870 Si\n0.267200 0.436301 0.466903 Si\n0.732800 0.563699 0.533097 Si\n0.767200 0.563699 0.033097 Si\n0.232800 0.436301 0.966903 Si\n0.543959 0.010057 0.732130 Si\n0.956041 0.010057 0.232130 Si\n0.043959 0.989943 0.767870 Si\n0.864313 0.429582 0.202700 H\n0.102354 0.475095 0.332068 H\n0.635687 0.429582 0.702700 H\n0.668099 0.439527 0.903871 H\n0.111174 0.036866 0.949367 H\n0.853900 0.699178 0.638563 H\n0.905331 0.604691 0.179476 H\n0.182904 0.609298 0.078219 H\n0.317096 0.609298 0.578219 H\n0.786283 0.324418 0.527672 H\n0.587480 0.155566 0.146488 H\n0.168099 0.560473 0.596129 H\n0.957788 0.762608 0.322517 H\n0.060201 0.364208 0.459531 H\n0.397646 0.475095 0.832068 H\n0.776133 0.931835 0.152728 H\n0.646100 0.699178 0.138563 H\n0.713717 0.324418 0.027672 H\n0.469102 0.504196 0.401097 H\n0.405331 0.395309 0.320524 H\n0.135687 0.570418 0.797300 H\n0.213717 0.675582 0.472328 H\n0.542212 0.762608 0.822517 H\n0.571007 0.198134 0.278956 H\n0.847279 0.176510 0.318195 H\n0.611174 0.963134 0.550633 H\n0.811049 0.102298 0.084241 H\n0.347279 0.823490 0.181805 H\n0.388826 0.036866 0.449367 H\n0.412520 0.844434 0.853512 H\n0.186937 0.995054 0.615281 H\n0.071007 0.801866 0.221044 H\n0.939799 0.635792 0.540469 H\n0.428993 0.801866 0.721044 H\n0.146100 0.300822 0.361437 H\n0.042212 0.237392 0.677483 H\n0.912520 0.155566 0.646488 H\n0.457788 0.237392 0.177483 H\n0.223867 0.068165 0.847272 H\n0.030898 0.504196 0.901097 H\n0.188951 0.897702 0.915759 H\n0.560201 0.635792 0.040469 H\n0.053086 0.920603 0.585306 H\n0.446914 0.920603 0.085306 H\n0.286283 0.675582 0.972328 H\n0.928993 0.198134 0.778956 H\n0.094669 0.395309 0.820524 H\n0.331901 0.560473 0.096129 H\n0.813063 0.004946 0.384719 H\n0.276133 0.068165 0.347272 H\n0.594669 0.604691 0.679476 H\n0.530898 0.495804 0.598903 H\n0.152721 0.823490 0.681805 H\n0.723867 0.931835 0.652728 H\n0.831901 0.439527 0.403871 H\n0.087480 0.844434 0.353512 H\n0.652721 0.176510 0.818195 H\n0.946914 0.079397 0.414694 H\n0.353900 0.300822 0.861437 H\n0.817096 0.390702 0.921781 H\n0.686937 0.004946 0.884719 H\n0.439799 0.364208 0.959531 H\n0.897646 0.524905 0.667932 H\n0.888826 0.963134 0.050633 H\n0.311049 0.897702 0.415759 H\n0.553086 0.079397 0.914694 H\n0.313063 0.995054 0.115281 H\n0.969102 0.495804 0.098903 H\n0.682904 0.390702 0.421781 H\n0.364313 0.570418 0.297300 H\n0.602354 0.524905 0.167932 H\n0.688951 0.102298 0.584241 H\n0.631518 0.610322 0.101181 C\n0.239044 0.583942 0.534875 C\n0.260956 0.583942 0.034875 C\n0.387933 0.480068 0.362002 C\n0.348348 0.999085 0.380787 C\n0.368482 0.389678 0.898819 C\n0.373815 0.211345 0.621453 C\n0.612067 0.519932 0.637998 C\n0.651652 0.000915 0.619213 C\n0.475366 0.838508 0.787215 C\n0.975366 0.161492 0.712785 C\n0.524634 0.161492 0.212785 C\n0.884266 0.073806 0.348153 C\n0.760956 0.416058 0.465125 C\n0.848348 0.000915 0.119213 C\n0.384266 0.926194 0.151847 C\n0.615734 0.073806 0.848153 C\n0.126185 0.211345 0.121453 C\n0.112067 0.480068 0.862002 C\n0.131518 0.389678 0.398819 C\n0.024634 0.838508 0.287215 C\n0.151652 0.999085 0.880787 C\n0.873815 0.788655 0.878547 C\n0.739044 0.416058 0.965125 C\n0.887933 0.519932 0.137998 C\n0.115734 0.926194 0.651847 C\n0.626185 0.788655 0.378547 C\n0.868482 0.610322 0.601181 C\n0.433608 0.122095 0.677209 N\n0.307195 0.297205 0.570273 N\n0.192805 0.297205 0.070273 N\n0.933608 0.877905 0.822791 N\n0.566392 0.877905 0.322791 N\n0.807195 0.702795 0.929727 N\n0.066392 0.122095 0.177209 N\n0.692805 0.702795 0.429727 N\n",
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},
{
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{
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"structure_string": "Mn4 Se4 O12\n1.0\n5.208064 0.000000 0.000003\n0.000000 6.187389 0.000000\n0.000004 0.000000 8.016771\nMn Se O\n4 4 12\ndirect\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.000001 0.000000 Mn\n0.000000 0.500002 0.500000 Mn\n0.982500 0.026796 0.250000 Se\n0.482500 0.473204 0.750000 Se\n0.517500 0.526796 0.250000 Se\n0.017500 0.973203 0.750000 Se\n0.311738 0.077999 0.249997 O\n0.811738 0.422000 0.749997 O\n0.188262 0.577999 0.250003 O\n0.688262 0.922000 0.750003 O\n0.865271 0.181256 0.417000 O\n0.365263 0.318751 0.583000 O\n0.634729 0.681257 0.083000 O\n0.134737 0.818751 0.917000 O\n0.134729 0.818743 0.583000 O\n0.634737 0.681249 0.417000 O\n0.365271 0.318743 0.917000 O\n0.865263 0.181249 0.083000 O\n",
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{
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"structure_string": "H36 Br4 O16\n1.0\n7.022252 0.000000 0.000000\n2.916848 7.029293 0.000000\n0.080244 0.159068 11.545747\nH Br O\n36 4 16\ndirect\n0.844650 0.006336 0.255716 H\n0.651366 0.988420 0.321424 H\n0.361268 0.992662 0.830964 H\n0.150109 0.976144 0.764895 H\n0.206586 0.170967 0.746164 H\n0.027813 0.160132 0.180083 H\n0.165850 0.982159 0.258379 H\n0.993587 0.842563 0.689754 H\n0.971909 0.855823 0.832095 H\n0.459204 0.805588 0.187303 H\n0.371080 0.669938 0.250632 H\n0.543305 0.232915 0.676570 H\n0.719442 0.133971 0.763761 H\n0.367212 0.355144 0.307900 H\n0.169437 0.484624 0.232681 H\n0.648291 0.506370 0.784296 H\n0.878442 0.499317 0.733199 H\n0.635279 0.626571 0.662134 H\n0.871493 0.548370 0.156342 H\n0.844759 0.729986 0.240530 H\n0.123473 0.440800 0.647974 H\n0.158923 0.458782 0.786212 H\n0.647799 0.560237 0.441982 H\n0.808106 0.507688 0.326133 H\n0.830627 0.337989 0.435764 H\n0.373790 0.429205 0.904336 H\n0.193364 0.627827 0.929097 H\n0.369451 0.702561 0.543497 H\n0.496666 0.835854 0.533330 H\n0.423411 0.339846 0.137354 H\n0.640681 0.289742 0.044593 H\n0.510325 0.145789 0.040027 H\n0.956345 0.068621 0.501520 H\n0.104807 0.179395 0.493941 H\n0.037878 0.927544 0.029089 H\n0.873226 0.834571 0.015963 H\n0.054028 0.711808 0.519867 Br\n0.914885 0.318835 0.005370 Br\n0.435726 0.159295 0.480320 Br\n0.524214 0.881142 0.987454 Br\n0.738671 0.947108 0.251431 O\n0.272081 0.027425 0.758349 O\n0.028986 0.091287 0.253292 O\n0.974657 0.925663 0.759629 O\n0.393496 0.788720 0.259877 O\n0.592046 0.247166 0.754736 O\n0.325752 0.431427 0.235046 O\n0.711657 0.582570 0.740844 O\n0.912703 0.582994 0.231833 O\n0.090016 0.400951 0.725418 O\n0.729306 0.457174 0.386325 O\n0.271349 0.541011 0.866383 O\n0.513127 0.701880 0.549585 O\n0.497317 0.283072 0.053366 O\n0.961086 0.195119 0.513553 O\n0.017681 0.816131 0.999040 O\n",
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"structure_string": "Mg32 P16 O64 F16\n1.0\n12.810137 0.000000 0.000000\n0.000000 9.753173 0.000000\n0.000000 3.770859 11.449301\nMg P O F\n32 16 64 16\ndirect\n0.744297 0.706668 0.306634 Mg\n0.244297 0.293332 0.193366 Mg\n0.255703 0.293332 0.693366 Mg\n0.755703 0.706668 0.806634 Mg\n0.732776 0.305452 0.187164 Mg\n0.232776 0.694548 0.312836 Mg\n0.267224 0.694548 0.812836 Mg\n0.767224 0.305452 0.687164 Mg\n0.505026 0.790263 0.192173 Mg\n0.005026 0.209737 0.307827 Mg\n0.494974 0.209737 0.807827 Mg\n0.994974 0.790263 0.692173 Mg\n0.518675 0.191861 0.309171 Mg\n0.018675 0.808139 0.190829 Mg\n0.481325 0.808139 0.690829 Mg\n0.981325 0.191861 0.809171 Mg\n0.677118 0.963855 0.893983 Mg\n0.177118 0.036145 0.606017 Mg\n0.322882 0.036145 0.106017 Mg\n0.822882 0.963855 0.393983 Mg\n0.681511 0.046301 0.580766 Mg\n0.181511 0.953699 0.919234 Mg\n0.318489 0.953699 0.419234 Mg\n0.818489 0.046301 0.080766 Mg\n0.928876 0.550603 0.087194 Mg\n0.069979 0.535073 0.599389 Mg\n0.430021 0.535073 0.099389 Mg\n0.930021 0.464927 0.400611 Mg\n0.571124 0.550603 0.587194 Mg\n0.071124 0.449397 0.912806 Mg\n0.428876 0.449397 0.412806 Mg\n0.569979 0.464927 0.900611 Mg\n0.676905 0.621009 0.075816 P\n0.176905 0.378991 0.424184 P\n0.323095 0.378991 0.924184 P\n0.823095 0.621009 0.575816 P\n0.674752 0.382261 0.424874 P\n0.174752 0.617739 0.075126 P\n0.325248 0.617739 0.575126 P\n0.825248 0.382261 0.924874 P\n0.572071 0.879458 0.424054 P\n0.072071 0.120542 0.075946 P\n0.427929 0.120542 0.575946 P\n0.927929 0.879458 0.924054 P\n0.576641 0.116558 0.074032 P\n0.076641 0.883442 0.425968 P\n0.423359 0.883442 0.925968 P\n0.923359 0.116558 0.574032 P\n0.917358 0.471747 0.948919 O\n0.201882 0.260634 0.540770 O\n0.298118 0.260634 0.040770 O\n0.798118 0.739366 0.459230 O\n0.701329 0.262206 0.540819 O\n0.201329 0.737794 0.959181 O\n0.298671 0.737794 0.459181 O\n0.798671 0.262206 0.040819 O\n0.552545 0.768008 0.546790 O\n0.052545 0.231992 0.953210 O\n0.447455 0.231992 0.453210 O\n0.947455 0.768008 0.046790 O\n0.546933 0.241470 0.963416 O\n0.046933 0.758530 0.536584 O\n0.453067 0.758530 0.036584 O\n0.953067 0.241470 0.463416 O\n0.663231 0.981758 0.432521 O\n0.163231 0.018242 0.067479 O\n0.336769 0.018242 0.567479 O\n0.836769 0.981758 0.932521 O\n0.666177 0.026265 0.044974 O\n0.166177 0.973735 0.455026 O\n0.333823 0.973735 0.955026 O\n0.833823 0.026265 0.544974 O\n0.587005 0.520662 0.059867 O\n0.087005 0.479338 0.440133 O\n0.412995 0.479338 0.940133 O\n0.912995 0.520662 0.559867 O\n0.582642 0.471747 0.448919 O\n0.082642 0.528253 0.051081 O\n0.417358 0.528253 0.551081 O\n0.701882 0.739366 0.959230 O\n0.726732 0.519682 0.618355 O\n0.226732 0.480318 0.881645 O\n0.273268 0.480318 0.381645 O\n0.773268 0.519682 0.118355 O\n0.731018 0.483799 0.881785 O\n0.231018 0.516201 0.618215 O\n0.268982 0.516201 0.118215 O\n0.768982 0.483799 0.381785 O\n0.525243 0.021720 0.616391 O\n0.025243 0.978280 0.883609 O\n0.474757 0.978280 0.383609 O\n0.974757 0.021720 0.116391 O\n0.517066 0.985721 0.879526 O\n0.017066 0.014279 0.620474 O\n0.482934 0.014279 0.120474 O\n0.982934 0.985721 0.379526 O\n0.889624 0.178962 0.672832 O\n0.389624 0.821038 0.827168 O\n0.110376 0.821038 0.327168 O\n0.610376 0.178962 0.172832 O\n0.904962 0.798483 0.835407 O\n0.404962 0.201517 0.664593 O\n0.095038 0.201517 0.164593 O\n0.595038 0.798483 0.335407 O\n0.855859 0.313540 0.829301 O\n0.355859 0.686460 0.670699 O\n0.651309 0.693744 0.169743 O\n0.644141 0.313540 0.329301 O\n0.848691 0.693744 0.669743 O\n0.348691 0.306256 0.830257 O\n0.151309 0.306256 0.330257 O\n0.144141 0.686460 0.170699 O\n0.950443 0.414056 0.245270 F\n0.450443 0.585944 0.254730 F\n0.049557 0.585944 0.754730 F\n0.549557 0.414056 0.745270 F\n0.915513 0.668591 0.283169 F\n0.415513 0.331409 0.216831 F\n0.084487 0.331409 0.716831 F\n0.584487 0.668591 0.783169 F\n0.838240 0.169273 0.278629 F\n0.338240 0.830727 0.221371 F\n0.161760 0.830727 0.721371 F\n0.661760 0.169273 0.778629 F\n0.798095 0.911262 0.240686 F\n0.298095 0.088738 0.259314 F\n0.201905 0.088738 0.759314 F\n0.701905 0.911262 0.740686 F\n",
"nsites": 128,
"nelements": 4,
"elements": [
"Mg",
"P",
"O",
"F"
],
"chemical_system": "F-Mg-O-P",
"density": 3.019652009863798,
"density_atomic": 0.08948109592128244,
"volume": 1430.4697398051885,
"volume_molar": 6.7300704109589224,
"formula_full": "Mg32 P16 O64 F16",
"formula_reduced": "Mg2PO4F",
"formula_anonymous": "ABC2D4",
"energy": -894.37503388,
"energy_per_atom": -6.9873049521875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -843.01503388,
"band_gap": 5.1652,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.617000Z",
"spacegroup": 14
},
{
"id": "mp-760250",
"created_at": "2022-09-04T14:41:08.086998Z",
"structure_string": "V8 F40\n1.0\n7.805847 0.000000 0.000000\n0.000000 9.306406 0.000000\n0.000000 8.478025 10.619370\nV F\n8 40\ndirect\n0.206955 0.202438 0.817169 V\n0.224548 0.782199 0.336978 V\n0.724548 0.217801 0.163022 V\n0.706955 0.797562 0.682831 V\n0.293045 0.202438 0.317169 V\n0.275452 0.782199 0.836978 V\n0.775452 0.217801 0.663022 V\n0.793045 0.797562 0.182831 V\n0.237710 0.379773 0.653567 F\n0.776786 0.436289 0.621717 F\n0.404324 0.241042 0.856244 F\n0.827482 0.010775 0.032332 F\n0.016764 0.844286 0.234252 F\n0.330169 0.898566 0.190730 F\n0.083727 0.330253 0.844816 F\n0.410744 0.748747 0.419908 F\n0.080869 0.736592 0.453770 F\n0.704840 0.955301 0.221504 F\n0.583727 0.669747 0.655184 F\n0.204840 0.044699 0.278496 F\n0.580869 0.263408 0.046230 F\n0.910744 0.251253 0.080092 F\n0.904324 0.758958 0.643756 F\n0.276786 0.563711 0.878283 F\n0.737710 0.620227 0.846433 F\n0.830169 0.101434 0.309270 F\n0.516764 0.155714 0.265748 F\n0.327482 0.989225 0.467668 F\n0.672518 0.010775 0.532332 F\n0.483236 0.844286 0.734252 F\n0.169831 0.898566 0.690730 F\n0.262290 0.379773 0.153567 F\n0.723214 0.436289 0.121717 F\n0.095676 0.241042 0.356244 F\n0.089256 0.748747 0.919908 F\n0.419131 0.736592 0.953770 F\n0.795160 0.955301 0.721504 F\n0.416273 0.330253 0.344816 F\n0.295160 0.044699 0.778496 F\n0.919131 0.263408 0.546230 F\n0.589256 0.251253 0.580092 F\n0.916273 0.669747 0.155184 F\n0.669831 0.101434 0.809270 F\n0.983236 0.155714 0.765748 F\n0.172518 0.989225 0.967668 F\n0.595676 0.758958 0.143756 F\n0.223214 0.563711 0.378283 F\n0.762290 0.620227 0.346433 F\n",
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],
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"updated_at": "2021-11-28T01:35:16.783000Z",
"spacegroup": 14
}
]
}