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{
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{
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"spacegroup": 12
},
{
"id": "mp-1095270",
"created_at": "2022-09-04T14:39:09.281855Z",
"structure_string": "Na5 Np1 O6\n1.0\n5.055876 2.937383 0.000000\n-5.055876 2.937383 0.000000\n0.000000 2.031289 5.453787\nNa Np O\n5 1 6\ndirect\n0.333117 0.666883 0.000000 Na\n0.666883 0.333117 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.170320 0.829680 0.500000 Na\n0.829680 0.170320 0.500000 Na\n0.000000 0.000000 0.000000 Np\n0.926344 0.639582 0.222420 O\n0.639582 0.926344 0.222420 O\n0.073656 0.360418 0.777580 O\n0.360418 0.073656 0.777580 O\n0.790045 0.790045 0.790343 O\n0.209955 0.209955 0.209657 O\n",
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"formula_full": "Na5 Np1 O6",
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{
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"structure_string": "Ho2 H36 C6 S6 O36 F18\n1.0\n6.853739 -11.871025 0.000000\n6.853739 11.871025 0.000000\n0.000000 0.000000 7.525894\nHo H C S O F\n2 36 6 6 36 18\ndirect\n0.333333 0.666667 0.250000 Ho\n0.666667 0.333333 0.750000 Ho\n0.099184 0.449165 0.355755 H\n0.650019 0.099184 0.855755 H\n0.449165 0.349981 0.855755 H\n0.550835 0.650019 0.355755 H\n0.349981 0.900816 0.355755 H\n0.900816 0.550835 0.855755 H\n0.900816 0.550835 0.644245 H\n0.349981 0.900816 0.144245 H\n0.550835 0.650019 0.144245 H\n0.449165 0.349981 0.644245 H\n0.650019 0.099184 0.644245 H\n0.099184 0.449165 0.144245 H\n0.362591 0.492110 0.448477 H\n0.870480 0.362591 0.948477 H\n0.492110 0.129520 0.948477 H\n0.507890 0.870480 0.448477 H\n0.129520 0.637409 0.448477 H\n0.637409 0.507890 0.948477 H\n0.637409 0.507890 0.551523 H\n0.129520 0.637409 0.051523 H\n0.507890 0.870480 0.051523 H\n0.492110 0.129520 0.551523 H\n0.870480 0.362591 0.551523 H\n0.362591 0.492110 0.051523 H\n0.279778 0.512860 0.567744 H\n0.766918 0.279778 0.067744 H\n0.512860 0.233082 0.067744 H\n0.487140 0.766918 0.567744 H\n0.233082 0.720222 0.567744 H\n0.720222 0.487140 0.067744 H\n0.720222 0.487140 0.432256 H\n0.233082 0.720222 0.932256 H\n0.487140 0.766918 0.932256 H\n0.512860 0.233082 0.432256 H\n0.766918 0.279778 0.432256 H\n0.279778 0.512860 0.932256 H\n0.231616 0.204793 0.250000 C\n0.026823 0.231616 0.750000 C\n0.204793 0.973177 0.750000 C\n0.795207 0.026823 0.250000 C\n0.973177 0.768384 0.250000 C\n0.768384 0.795207 0.750000 C\n0.383590 0.316604 0.250000 S\n0.066986 0.383590 0.750000 S\n0.316604 0.933014 0.750000 S\n0.683396 0.066986 0.250000 S\n0.933014 0.616410 0.250000 S\n0.616410 0.683396 0.750000 S\n0.143571 0.487817 0.250000 O\n0.655754 0.143571 0.750000 O\n0.487817 0.344246 0.750000 O\n0.512183 0.655754 0.250000 O\n0.344246 0.856429 0.250000 O\n0.856429 0.512183 0.750000 O\n0.337220 0.546522 0.473226 O\n0.790698 0.337220 0.973226 O\n0.546522 0.209302 0.973226 O\n0.453478 0.790698 0.473226 O\n0.209302 0.662780 0.473226 O\n0.662780 0.453478 0.973226 O\n0.662780 0.453478 0.526774 O\n0.209302 0.662780 0.026774 O\n0.453478 0.790698 0.026774 O\n0.546522 0.209302 0.526774 O\n0.790698 0.337220 0.526774 O\n0.337220 0.546522 0.026774 O\n0.443692 0.252991 0.250000 O\n0.190701 0.443692 0.750000 O\n0.252991 0.809299 0.750000 O\n0.747009 0.190701 0.250000 O\n0.809299 0.556308 0.250000 O\n0.556308 0.747009 0.750000 O\n0.397415 0.379350 0.414410 O\n0.018065 0.397415 0.914410 O\n0.379350 0.981935 0.914410 O\n0.620650 0.018065 0.414410 O\n0.981935 0.602585 0.414410 O\n0.602585 0.620650 0.914410 O\n0.602585 0.620650 0.585590 O\n0.981935 0.602585 0.085590 O\n0.620650 0.018065 0.085590 O\n0.379350 0.981935 0.585590 O\n0.018065 0.397415 0.585590 O\n0.397415 0.379350 0.085590 O\n0.166634 0.253401 0.250000 F\n0.913232 0.166634 0.750000 F\n0.253401 0.086768 0.750000 F\n0.746599 0.913232 0.250000 F\n0.086768 0.833366 0.250000 F\n0.833366 0.746599 0.750000 F\n0.207601 0.139305 0.395866 F\n0.068297 0.207601 0.895866 F\n0.139305 0.931703 0.895866 F\n0.860695 0.068297 0.395866 F\n0.931703 0.792399 0.395866 F\n0.792399 0.860695 0.895866 F\n0.792399 0.860695 0.604134 F\n0.931703 0.792399 0.104134 F\n0.860695 0.068297 0.104134 F\n0.139305 0.931703 0.604134 F\n0.068297 0.207601 0.604134 F\n0.207601 0.139305 0.104134 F\n",
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"formula_full": "Ho2 H36 C6 S6 O36 F18",
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"energy": -596.98466125,
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{
"id": "mp-567910",
"created_at": "2022-09-04T14:39:08.287975Z",
"structure_string": "Cd4 Hg24 As16 Br24\n1.0\n12.702590 0.000000 0.000000\n0.000000 12.702590 0.000000\n0.000000 0.000000 12.702590\nCd Hg As Br\n4 24 16 24\ndirect\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.714215 0.717806 0.475993 Hg\n0.217806 0.024007 0.285785 Hg\n0.975993 0.714215 0.782194 Hg\n0.785785 0.282194 0.975993 Hg\n0.524007 0.285785 0.282194 Hg\n0.782194 0.975993 0.714215 Hg\n0.024007 0.214215 0.717806 Hg\n0.475993 0.785785 0.217806 Hg\n0.217806 0.475993 0.785785 Hg\n0.475993 0.714215 0.717806 Hg\n0.785785 0.217806 0.475993 Hg\n0.285785 0.282194 0.524007 Hg\n0.024007 0.285785 0.217806 Hg\n0.975993 0.785785 0.282194 Hg\n0.782194 0.524007 0.214215 Hg\n0.282194 0.524007 0.285785 Hg\n0.285785 0.217806 0.024007 Hg\n0.282194 0.975993 0.785785 Hg\n0.524007 0.214215 0.782194 Hg\n0.214215 0.717806 0.024007 Hg\n0.717806 0.475993 0.714215 Hg\n0.714215 0.782194 0.975993 Hg\n0.214215 0.782194 0.524007 Hg\n0.717806 0.024007 0.214215 Hg\n0.829089 0.170911 0.670911 As\n0.782698 0.717302 0.282698 As\n0.829089 0.329089 0.170911 As\n0.170911 0.670911 0.829089 As\n0.329089 0.170911 0.829089 As\n0.329089 0.329089 0.329089 As\n0.217302 0.282698 0.717302 As\n0.717302 0.217302 0.282698 As\n0.170911 0.829089 0.329089 As\n0.670911 0.829089 0.170911 As\n0.782698 0.782698 0.782698 As\n0.217302 0.217302 0.217302 As\n0.282698 0.782698 0.717302 As\n0.717302 0.282698 0.782698 As\n0.670911 0.670911 0.670911 As\n0.282698 0.717302 0.217302 As\n0.031742 0.217815 0.962188 Br\n0.782185 0.462188 0.468258 Br\n0.968258 0.782185 0.037812 Br\n0.531742 0.282185 0.037812 Br\n0.968258 0.717815 0.537812 Br\n0.282185 0.462188 0.031742 Br\n0.037812 0.531742 0.282185 Br\n0.462188 0.031742 0.282185 Br\n0.782185 0.037812 0.968258 Br\n0.537812 0.531742 0.217815 Br\n0.717815 0.962188 0.468258 Br\n0.217815 0.962188 0.031742 Br\n0.462188 0.468258 0.782185 Br\n0.282185 0.037812 0.531742 Br\n0.962188 0.031742 0.217815 Br\n0.031742 0.282185 0.462188 Br\n0.537812 0.968258 0.717815 Br\n0.717815 0.537812 0.968258 Br\n0.217815 0.537812 0.531742 Br\n0.531742 0.217815 0.537812 Br\n0.962188 0.468258 0.717815 Br\n0.037812 0.968258 0.782185 Br\n0.468258 0.782185 0.462188 Br\n0.468258 0.717815 0.962188 Br\n",
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{
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"structure_string": "Ti1 F3\n1.0\n3.950482 0.000000 0.000000\n0.000000 3.950482 0.000000\n0.000000 0.000000 3.950482\nTi F\n1 3\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 F\n0.000000 0.500000 0.000000 F\n0.500000 0.000000 0.000000 F\n",
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{
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"structure_string": "Pr6 Rh8 Pb26\n1.0\n10.190965 0.000000 0.000000\n0.000000 10.190965 0.000000\n0.000000 0.000000 10.190965\nPr Rh Pb\n6 8 26\ndirect\n0.000000 0.500000 0.750000 Pr\n0.500000 0.250000 0.000000 Pr\n0.750000 0.000000 0.500000 Pr\n0.000000 0.500000 0.250000 Pr\n0.500000 0.750000 0.000000 Pr\n0.250000 0.000000 0.500000 Pr\n0.750000 0.250000 0.750000 Rh\n0.250000 0.750000 0.250000 Rh\n0.750000 0.750000 0.250000 Rh\n0.250000 0.250000 0.750000 Rh\n0.250000 0.750000 0.750000 Rh\n0.750000 0.250000 0.250000 Rh\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.806369 0.345025 0.500000 Pb\n0.654975 0.500000 0.806369 Pb\n0.500000 0.193631 0.654975 Pb\n0.193631 0.654975 0.500000 Pb\n0.345025 0.500000 0.193631 Pb\n0.500000 0.806369 0.345025 Pb\n0.806369 0.654975 0.500000 Pb\n0.654975 0.500000 0.193631 Pb\n0.193631 0.345025 0.500000 Pb\n0.345025 0.500000 0.806369 Pb\n0.500000 0.806369 0.654975 Pb\n0.500000 0.193631 0.345025 Pb\n0.306369 0.000000 0.845025 Pb\n0.154975 0.306369 0.000000 Pb\n0.000000 0.154975 0.693631 Pb\n0.693631 0.000000 0.154975 Pb\n0.845025 0.693631 0.000000 Pb\n0.000000 0.845025 0.306369 Pb\n0.306369 0.000000 0.154975 Pb\n0.154975 0.693631 0.000000 Pb\n0.693631 0.000000 0.845025 Pb\n0.845025 0.306369 0.000000 Pb\n0.000000 0.154975 0.306369 Pb\n0.000000 0.845025 0.693631 Pb\n",
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{
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