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{
"id": "mp-1200608",
"created_at": "2022-09-04T14:43:12.455019Z",
"structure_string": "Sr32 Al32 F160\n1.0\n-0.000000 0.000000 -14.541306\n-10.102272 10.102272 -7.270653\n10.102272 10.102272 -7.270653\nSr Al F\n32 32 160\ndirect\n0.048190 0.194131 0.467833 Sr\n0.210154 0.305869 0.032167 Sr\n0.016023 0.532167 0.694131 Sr\n0.742321 0.967833 0.805869 Sr\n0.951810 0.805869 0.532167 Sr\n0.789846 0.694131 0.967833 Sr\n0.983977 0.467833 0.305869 Sr\n0.257679 0.032167 0.194131 Sr\n0.539107 0.197099 0.466966 Sr\n0.703171 0.302901 0.033034 Sr\n0.506073 0.533034 0.697099 Sr\n0.236205 0.966966 0.802901 Sr\n0.460893 0.802901 0.533034 Sr\n0.296829 0.697099 0.966966 Sr\n0.493927 0.466966 0.302901 Sr\n0.763795 0.033034 0.197099 Sr\n0.714551 0.318354 0.504849 Sr\n0.037754 0.181646 0.995151 Sr\n0.719400 0.495151 0.818354 Sr\n0.532905 0.004849 0.681646 Sr\n0.285449 0.681646 0.495151 Sr\n0.962246 0.818354 0.004849 Sr\n0.280600 0.504849 0.181646 Sr\n0.467095 0.995151 0.318354 Sr\n0.215160 0.499956 0.818853 Sr\n0.033968 0.000044 0.681147 Sr\n0.534012 0.181147 0.999956 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Al\n0.479305 0.250000 0.250000 Al\n0.980980 0.250000 0.250000 Al\n0.730980 0.750000 0.750000 Al\n0.019020 0.750000 0.750000 Al\n0.269020 0.250000 0.250000 Al\n0.111398 0.015615 0.506705 F\n0.133718 0.484385 0.993295 F\n0.118103 0.493295 0.515615 F\n0.627014 0.006705 0.984385 F\n0.888602 0.984385 0.493295 F\n0.866282 0.515615 0.006705 F\n0.881897 0.506705 0.484385 F\n0.372986 0.993295 0.015615 F\n0.612015 0.021993 0.506114 F\n0.640123 0.478007 0.993886 F\n0.618130 0.493886 0.521993 F\n0.134009 0.006114 0.978007 F\n0.387985 0.978007 0.493886 F\n0.359877 0.521993 0.006114 F\n0.381870 0.506114 0.478007 F\n0.865991 0.993886 0.021993 F\n0.735069 0.365385 0.202325 F\n0.802779 0.134615 0.297675 F\n0.437394 0.797675 0.865385 F\n0.600454 0.702325 0.634615 F\n0.264931 0.634615 0.797675 F\n0.197221 0.865385 0.702325 F\n0.562606 0.202325 0.134615 F\n0.399546 0.297675 0.365385 F\n0.821576 0.281352 0.326983 F\n0.929911 0.218648 0.173017 F\n0.648559 0.673017 0.781352 F\n0.602928 0.826983 0.718648 F\n0.178424 0.718648 0.673017 F\n0.070089 0.781352 0.826983 F\n0.351441 0.326983 0.218648 F\n0.397072 0.173017 0.281352 F\n0.988352 0.292569 0.341966 F\n0.122887 0.207431 0.158034 F\n0.830318 0.658034 0.792569 F\n0.780921 0.841966 0.707431 F\n0.011648 0.707431 0.658034 F\n0.877113 0.792569 0.841966 F\n0.169682 0.341966 0.207431 F\n0.219079 0.158034 0.292569 F\n0.628871 0.291701 0.341086 F\n0.761658 0.208299 0.158914 F\n0.469957 0.658914 0.791701 F\n0.420572 0.841086 0.708299 F\n0.371129 0.708299 0.658914 F\n0.238342 0.791701 0.841086 F\n0.530043 0.341086 0.208299 F\n0.579428 0.158914 0.291701 F\n0.715152 0.148946 0.498220 F\n0.862318 0.351054 0.001780 F\n0.713372 0.501780 0.648946 F\n0.364098 0.998220 0.851054 F\n0.284848 0.851054 0.501780 F\n0.137682 0.648946 0.998220 F\n0.286628 0.498220 0.351054 F\n0.635902 0.001780 0.148946 F\n0.886581 0.150161 0.500471 F\n0.037212 0.349839 0.999529 F\n0.887051 0.499529 0.650161 F\n0.536741 0.000471 0.849839 F\n0.113419 0.849839 0.499529 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F\n0.448626 0.531365 0.147221 F\n0.627212 0.968635 0.352779 F\n0.347318 0.350412 0.536300 F\n0.734031 0.149588 0.963700 F\n0.383619 0.463700 0.850412 F\n0.197730 0.036300 0.649588 F\n0.652682 0.649588 0.463700 F\n0.265969 0.850412 0.036300 F\n0.616381 0.536300 0.149588 F\n0.802270 0.963700 0.350412 F\n0.844388 0.353538 0.533756 F\n0.231682 0.146462 0.966244 F\n0.878144 0.466244 0.853538 F\n0.697926 0.033756 0.646462 F\n0.155612 0.646462 0.466244 F\n0.768318 0.853538 0.033756 F\n0.121856 0.533756 0.146462 F\n0.302074 0.966244 0.353538 F\n0.249202 0.254249 0.747938 F\n0.751389 0.245751 0.752062 F\n0.497140 0.252062 0.754249 F\n0.003451 0.247938 0.745751 F\n0.750798 0.745751 0.252062 F\n0.248611 0.754249 0.247938 F\n0.502860 0.747938 0.245751 F\n0.996549 0.752062 0.254249 F\n0.349686 0.365014 0.692678 F\n0.907378 0.134986 0.807322 F\n0.542363 0.307322 0.865014 F\n0.214700 0.192678 0.634986 F\n0.650314 0.634986 0.307322 F\n0.092622 0.865014 0.192678 F\n0.457637 0.692678 0.134986 F\n0.785300 0.807322 0.365014 F\n0.216665 0.503892 0.641170 F\n0.861727 0.996108 0.858830 F\n0.357835 0.358830 0.003893 F\n0.220558 0.141170 0.496107 F\n0.783335 0.496107 0.358830 F\n0.138273 0.003893 0.141170 F\n0.642165 0.641170 0.996108 F\n0.779442 0.858830 0.503892 F\n0.388967 0.505991 0.639159 F\n0.034117 0.994009 0.860841 F\n0.528126 0.360841 0.005991 F\n0.394958 0.139159 0.494009 F\n0.611033 0.494009 0.360841 F\n0.965883 0.005991 0.139159 F\n0.471874 0.639159 0.994009 F\n0.605042 0.860841 0.505991 F\n0.134887 0.962395 0.349735 F\n0.947016 0.537605 0.150265 F\n0.984622 0.650265 0.462395 F\n0.597282 0.849735 0.037605 F\n0.865113 0.037605 0.650265 F\n0.052984 0.462395 0.849735 F\n0.015378 0.349735 0.537605 F\n0.402718 0.150265 0.962395 F\n0.050767 0.634924 0.798281 F\n0.983971 0.865076 0.701719 F\n0.349048 0.201719 0.134924 F\n0.185691 0.298281 0.365076 F\n0.949233 0.365076 0.201719 F\n0.016029 0.134924 0.298281 F\n0.650952 0.798281 0.865076 F\n0.814309 0.701719 0.634924 F\n",
"nsites": 224,
"nelements": 3,
"elements": [
"Sr",
"Al",
"F"
],
"chemical_system": "Al-F-Sr",
"density": 3.7523684394986296,
"density_atomic": 0.07547037256887097,
"volume": 2968.0521292721505,
"volume_molar": 7.979476654238662,
"formula_full": "Sr32 Al32 F160",
"formula_reduced": "SrAlF5",
"formula_anonymous": "ABC5",
"energy": -1386.03956576,
"energy_per_atom": -6.187676632857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1312.11956576,
"band_gap": 7.1379,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.105000Z",
"spacegroup": 88
},
{
"id": "mp-16552",
"created_at": "2022-09-04T14:47:57.644721Z",
"structure_string": "Mn16 Ag16 P48 O144\n1.0\n14.811416 0.000000 0.000000\n0.000000 14.771869 0.000000\n0.000000 0.000000 14.786283\nMn Ag P O\n16 16 48 144\ndirect\n0.115744 0.865770 0.376549 Mn\n0.384256 0.134230 0.876549 Mn\n0.615744 0.634230 0.623451 Mn\n0.884256 0.365770 0.123451 Mn\n0.625926 0.123487 0.374909 Mn\n0.874074 0.876513 0.874909 Mn\n0.125926 0.376513 0.625091 Mn\n0.374074 0.623487 0.125091 Mn\n0.622191 0.873415 0.124613 Mn\n0.877809 0.126585 0.624613 Mn\n0.122191 0.626585 0.875387 Mn\n0.377809 0.373415 0.375387 Mn\n0.866926 0.614888 0.372646 Mn\n0.633074 0.385112 0.872646 Mn\n0.366926 0.885112 0.627354 Mn\n0.133074 0.114888 0.127354 Mn\n0.000887 0.508946 0.506822 Ag\n0.499113 0.491054 0.006822 Ag\n0.500887 0.991054 0.493178 Ag\n0.999113 0.008946 0.993178 Ag\n0.501863 0.494241 0.503088 Ag\n0.998137 0.505759 0.003088 Ag\n0.001863 0.005759 0.496912 Ag\n0.498137 0.994241 0.996912 Ag\n0.254441 0.755493 0.250877 Ag\n0.245559 0.244507 0.750877 Ag\n0.754441 0.744507 0.749123 Ag\n0.745559 0.255493 0.249123 Ag\n0.757721 0.755841 0.247959 Ag\n0.742279 0.244159 0.747959 Ag\n0.257721 0.744159 0.752041 Ag\n0.242279 0.255841 0.252041 Ag\n0.472358 0.024753 0.233270 P\n0.027642 0.975247 0.733270 P\n0.972358 0.475247 0.766730 P\n0.527642 0.524753 0.266730 P\n0.275205 0.003770 0.277679 P\n0.224795 0.996230 0.777679 P\n0.775205 0.496230 0.722321 P\n0.724795 0.503770 0.222321 P\n0.255995 0.024280 0.476103 P\n0.244005 0.975720 0.976103 P\n0.755995 0.475720 0.523897 P\n0.744005 0.524280 0.023897 P\n0.273391 0.223664 0.515049 P\n0.226609 0.776336 0.015049 P\n0.773391 0.276336 0.484951 P\n0.726609 0.723664 0.984951 P\n0.472326 0.234329 0.524431 P\n0.027674 0.765671 0.024431 P\n0.972326 0.265671 0.475569 P\n0.527674 0.734329 0.975569 P\n0.496592 0.276600 0.721898 P\n0.003408 0.723400 0.221898 P\n0.996592 0.223400 0.278102 P\n0.503408 0.776600 0.778102 P\n0.475296 0.475344 0.736952 P\n0.024704 0.524656 0.236952 P\n0.975296 0.024656 0.263048 P\n0.524704 0.975344 0.763048 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},
{
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},
{
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H\n0.411382 0.846478 0.332328 H\n0.588618 0.153522 0.667672 H\n0.108699 0.436113 0.437262 H\n0.891301 0.563887 0.562738 H\n0.943540 0.404761 0.391256 H\n0.056460 0.595239 0.608744 H\n0.927933 0.401219 0.458329 H\n0.072067 0.598781 0.541671 H\n0.710229 0.068814 0.427421 H\n0.289771 0.931186 0.572579 H\n0.690161 0.202757 0.420253 H\n0.309839 0.797243 0.579747 H\n0.708679 0.115870 0.364781 H\n0.291321 0.884130 0.635219 H\n0.143479 0.216655 0.495441 H\n0.856521 0.783345 0.504559 H\n0.982826 0.238102 0.518090 H\n0.017174 0.761898 0.481910 H\n0.969572 0.098752 0.490633 H\n0.030428 0.901248 0.509367 H\n0.336706 0.139292 0.419773 H\n0.663294 0.860708 0.580227 H\n0.203715 0.024213 0.444897 H\n0.796285 0.975787 0.555103 H\n0.295194 0.995323 0.390923 H\n0.704806 0.004677 0.609077 H\n0.815395 0.936257 0.340941 H\n0.184605 0.063743 0.659059 H\n0.929777 0.853520 0.354336 H\n0.070223 0.146480 0.645664 H\n0.885787 0.934496 0.406584 H\n0.114213 0.065504 0.593416 H\n0.255088 0.096488 0.288775 H\n0.744912 0.903512 0.711225 H\n0.146192 0.949263 0.287911 H\n0.853808 0.050737 0.712089 H\n0.062319 0.042011 0.261775 H\n0.937681 0.957989 0.738225 H\n0.003318 0.221476 0.075234 C\n0.996682 0.778524 0.924766 C\n0.974218 0.987317 0.103210 C\n0.025782 0.012683 0.896790 C\n0.726974 0.014848 0.027593 C\n0.273026 0.985152 0.972407 C\n0.459637 0.937828 0.125403 C\n0.540363 0.062172 0.874597 C\n0.584414 0.084710 0.231485 C\n0.415586 0.915290 0.768515 C\n0.700361 0.901688 0.197393 C\n0.299639 0.098312 0.802607 C\n0.980460 0.691757 0.184607 C\n0.019540 0.308243 0.815393 C\n0.174746 0.553082 0.160107 C\n0.825254 0.446918 0.839893 C\n0.019117 0.636333 0.071425 C\n0.980883 0.363667 0.928575 C\n0.600992 0.544430 0.102119 C\n0.399008 0.455570 0.897881 C\n0.521753 0.303481 0.135270 C\n0.478247 0.696519 0.864730 C\n0.624342 0.342061 0.033173 C\n0.375658 0.657939 0.966827 C\n0.457512 0.342429 0.337220 C\n0.542488 0.657571 0.662780 C\n0.609704 0.543138 0.423652 C\n0.390296 0.456862 0.576348 C\n0.626926 0.577145 0.309440 C\n0.373074 0.422855 0.690560 C\n0.393830 0.727709 0.436486 C\n0.606170 0.272291 0.563514 C\n0.114823 0.655794 0.357669 C\n0.885177 0.344206 0.642331 C\n0.417694 0.761022 0.321550 C\n0.582306 0.238978 0.678450 C\n0.989600 0.380991 0.427001 C\n0.010400 0.619009 0.572999 C\n0.747003 0.144055 0.406571 C\n0.252997 0.855945 0.593429 C\n0.020482 0.190759 0.487469 C\n0.979518 0.809241 0.512531 C\n0.246069 0.055362 0.409075 C\n0.753931 0.944638 0.590925 C\n0.912954 0.934677 0.366271 C\n0.087046 0.065323 0.633729 C\n0.142793 0.036918 0.293428 C\n0.857207 0.963082 0.706572 C\n0.775388 0.113964 0.142418 N\n0.224612 0.886036 0.857582 N\n0.845422 0.445247 0.130568 N\n0.154578 0.554753 0.869432 N\n0.327661 0.524176 0.354610 N\n0.672339 0.475824 0.645390 N\n0.061369 0.191826 0.372875 N\n0.938631 0.808174 0.627125 N\n0.166821 0.292323 0.220754 Cl\n0.833179 0.707677 0.779246 Cl\n0.885544 0.368032 0.275655 Cl\n0.114456 0.631968 0.724345 Cl\n",
"nsites": 224,
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"elements": [
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"Si",
"H",
"C",
"N",
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],
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"formula_full": "Yb4 Si16 H144 C48 N8 Cl4",
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},
{
"id": "mp-1200013",
"created_at": "2022-09-04T14:40:08.944322Z",
"structure_string": "Rb36 Mg12 B58 O116 F2\n1.0\n-11.201579 -0.000000 0.035545\n-5.600790 10.010119 0.017773\n0.025968 0.000000 -31.502944\nRb Mg B O F\n36 12 58 116 2\ndirect\n0.506499 0.672691 0.269016 Rb\n0.820810 0.672691 0.230984 Rb\n0.493501 0.327309 0.730984 Rb\n0.179190 0.327309 0.769016 Rb\n0.164147 0.984560 0.233597 Rb\n0.851294 0.984560 0.266403 Rb\n0.835853 0.015440 0.766403 Rb\n0.148706 0.015440 0.733597 Rb\n0.498082 0.362231 0.229678 Rb\n0.139687 0.362231 0.270322 Rb\n0.501918 0.637769 0.770322 Rb\n0.860313 0.637769 0.729678 Rb\n0.518742 0.747456 0.380010 Rb\n0.733801 0.747456 0.119990 Rb\n0.481258 0.252544 0.619990 Rb\n0.266199 0.252544 0.880010 Rb\n0.190389 0.696493 0.428477 Rb\n0.113117 0.696493 0.071523 Rb\n0.809611 0.303507 0.571523 Rb\n0.886883 0.303507 0.928477 Rb\n0.791183 0.384683 0.435027 Rb\n0.824133 0.384683 0.064973 Rb\n0.208817 0.615317 0.564973 Rb\n0.175867 0.615317 0.935027 Rb\n0.465559 0.360961 0.097872 Rb\n0.173480 0.360961 0.402128 Rb\n0.534441 0.639039 0.902128 Rb\n0.826520 0.639039 0.597872 Rb\n0.128678 0.050956 0.108540 Rb\n0.820366 0.050956 0.391460 Rb\n0.871322 0.949044 0.891460 Rb\n0.179634 0.949044 0.608540 Rb\n0.495075 0.053322 0.436974 Rb\n0.451603 0.053322 0.063026 Rb\n0.504925 0.946678 0.563026 Rb\n0.548397 0.946678 0.936974 Rb\n0.126458 0.077501 0.345325 Mg\n0.796041 0.077501 0.154675 Mg\n0.873542 0.922499 0.654675 Mg\n0.203959 0.922499 0.845325 Mg\n0.430315 0.693827 0.160688 Mg\n0.875858 0.693827 0.339312 Mg\n0.569685 0.306173 0.839312 Mg\n0.124142 0.306173 0.660688 Mg\n0.474997 0.675998 0.511765 Mg\n0.849005 0.675998 0.988235 Mg\n0.525003 0.324002 0.488235 Mg\n0.150995 0.324002 0.011765 Mg\n0.241468 0.777018 0.329939 B\n0.981514 0.777018 0.170061 B\n0.758532 0.222982 0.670061 B\n0.018486 0.222982 0.829939 B\n0.365853 0.519734 0.333641 B\n0.114413 0.519734 0.166359 B\n0.634147 0.480266 0.666359 B\n0.885587 0.480266 0.833641 B\n0.218653 0.653324 0.196546 B\n0.128023 0.653324 0.303454 B\n0.781347 0.346676 0.803454 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B\n0.178386 0.155586 0.506652 B\n0.666028 0.155586 0.993348 B\n0.226969 0.917959 0.492695 B\n0.855072 0.917959 0.007305 B\n0.773031 0.082041 0.507305 B\n0.144928 0.082041 0.992695 B\n0.864608 0.251628 0.309802 B\n0.883764 0.251628 0.190198 B\n0.135392 0.748372 0.690198 B\n0.116236 0.748372 0.809802 B\n0.689109 0.727619 0.469580 B\n0.583272 0.727619 0.030420 B\n0.310891 0.272381 0.530420 B\n0.416728 0.272381 0.969580 B\n0.214037 0.535048 0.193620 O\n0.250915 0.535048 0.306380 O\n0.785963 0.464952 0.806380 O\n0.749085 0.464952 0.693620 O\n0.497529 0.439268 0.313132 O\n0.063203 0.439268 0.186868 O\n0.502471 0.560732 0.686868 O\n0.936797 0.560732 0.813132 O\n0.620791 0.605083 0.178278 O\n0.774126 0.605083 0.321722 O\n0.379209 0.394917 0.821722 O\n0.225874 0.394917 0.678278 O\n0.665725 0.485246 0.347201 O\n0.849028 0.485246 0.152799 O\n0.334275 0.514754 0.652799 O\n0.150972 0.514754 0.847201 O\n0.249979 0.153692 0.341482 O\n0.596329 0.153692 0.158518 O\n0.750021 0.846308 0.658518 O\n0.403671 0.846308 0.841482 O\n0.184243 0.458698 0.125616 O\n0.357059 0.458698 0.374384 O\n0.815757 0.541302 0.874384 O\n0.642941 0.541302 0.625616 O\n0.333820 0.658044 0.206024 O\n0.008136 0.658044 0.293976 O\n0.666180 0.341956 0.793976 O\n0.991864 0.341956 0.706024 O\n0.035960 0.128854 0.401071 O\n0.835185 0.128854 0.098929 O\n0.964040 0.871146 0.598929 O\n0.164815 0.871146 0.901071 O\n0.386177 0.642329 0.105547 O\n0.971494 0.642329 0.394453 O\n0.613823 0.357671 0.894453 O\n0.028506 0.357671 0.605547 O\n0.976864 0.132140 0.304284 O\n0.890996 0.132140 0.195716 O\n0.023136 0.867860 0.695716 O\n0.109004 0.867860 0.804284 O\n0.249862 0.889337 0.333811 O\n0.860801 0.889337 0.166189 O\n0.750138 0.110663 0.666189 O\n0.139199 0.110663 0.833811 O\n0.493242 0.014526 0.342707 O\n0.492232 0.014526 0.157293 O\n0.506758 0.985474 0.657293 O\n0.507768 0.985474 0.842707 O\n0.373815 0.091349 0.275913 O\n0.534836 0.091349 0.224087 O\n0.626185 0.908651 0.724087 O\n0.465164 0.908651 0.775913 O\n0.381027 0.882888 0.156117 O\n0.736085 0.882888 0.343883 O\n0.618973 0.117112 0.843883 O\n0.263915 0.117112 0.656117 O\n0.347568 0.656514 0.344526 O\n0.995919 0.656514 0.155474 O\n0.652432 0.343486 0.655474 O\n0.004081 0.343486 0.844526 O\n0.463262 0.920772 0.222489 O\n0.615966 0.920772 0.277511 O\n0.536738 0.079228 0.777511 O\n0.384034 0.079228 0.722489 O\n0.096432 0.776614 0.188875 O\n0.126955 0.776614 0.311125 O\n0.903568 0.223386 0.811125 O\n0.873045 0.223386 0.688875 O\n0.155865 0.960790 0.453624 O\n0.883345 0.960790 0.046376 O\n0.844135 0.039210 0.546376 O\n0.116655 0.039210 0.953624 O\n0.279863 0.788653 0.504079 O\n0.931484 0.788653 0.995921 O\n0.720137 0.211347 0.495921 O\n0.068516 0.211347 0.004079 O\n0.753008 0.369053 0.190418 O\n0.877939 0.369053 0.309582 O\n0.246992 0.630947 0.809582 O\n0.122061 0.630947 0.690418 O\n0.603652 0.332851 0.380710 O\n0.063497 0.332851 0.119290 O\n0.396348 0.667149 0.619290 O\n0.936503 0.667149 0.880710 O\n0.999559 0.264508 0.183554 O\n0.735933 0.264508 0.316446 O\n0.000441 0.735492 0.816446 O\n0.264067 0.735492 0.683554 O\n0.105046 0.188343 0.465615 O\n0.706612 0.188343 0.034385 O\n0.894954 0.811657 0.534385 O\n0.293388 0.811657 0.965615 O\n0.786941 0.661441 0.437269 O\n0.551618 0.661441 0.062731 O\n0.213059 0.338559 0.562731 O\n0.448382 0.338559 0.937269 O\n0.542318 0.684789 0.567088 O\n0.772893 0.684789 0.932912 O\n0.457682 0.315211 0.432912 O\n0.227107 0.315211 0.067088 O\n0.578949 0.710265 0.470250 O\n0.710787 0.710265 0.029750 O\n0.421051 0.289735 0.529750 O\n0.289213 0.289735 0.970250 O\n0.706723 0.813275 0.496727 O\n0.480002 0.813275 0.003273 O\n0.293277 0.186725 0.503273 O\n0.519998 0.186725 0.996727 O\n0.917133 0.767920 0.458906 O\n0.314948 0.767920 0.041094 O\n0.082867 0.232080 0.541094 O\n0.685052 0.232080 0.958906 O\n0.252398 0.989367 0.017392 O\n0.758235 0.989367 0.482608 O\n0.747602 0.010633 0.982608 O\n0.241765 0.010633 0.517392 O\n0.500000 0.500000 0.500000 F\n-0.000000 0.500000 -0.000000 F\n",
"nsites": 224,
"nelements": 5,
"elements": [
"Rb",
"Mg",
"B",
"O",
"F"
],
"chemical_system": "B-F-Mg-O-Rb",
"density": 2.7685764803386563,
"density_atomic": 0.06341317915042441,
"volume": 3532.388740022677,
"volume_molar": 9.49667063011411,
"formula_full": "Rb36 Mg12 B58 O116 F2",
"formula_reduced": "Rb18Mg6B29O58F",
"formula_anonymous": "AB6C18D29E58",
"energy": -1642.10337562,
"energy_per_atom": -7.330818641160714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1561.48737562,
"band_gap": 3.8247,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001557,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.336000Z",
"spacegroup": 15
},
{
"id": "mp-1196753",
"created_at": "2022-09-04T14:44:16.531174Z",
"structure_string": "Na16 Mg16 P48 O144\n1.0\n14.432070 0.000000 0.000000\n0.000000 14.432070 -0.000000\n0.000000 0.000000 14.432070\nNa Mg P O\n16 16 48 144\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.500000 -0.000000 Na\n0.500000 0.000000 -0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.500000 -0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.500000 Na\n0.000000 0.000000 -0.000000 Na\n0.250280 0.749720 0.249720 Na\n0.749720 0.249720 0.250280 Na\n0.249720 0.250280 0.749720 Na\n0.750280 0.750280 0.750280 Na\n0.749720 0.250280 0.750280 Na\n0.250280 0.750280 0.749720 Na\n0.750280 0.749720 0.250280 Na\n0.249720 0.249720 0.249720 Na\n0.370256 0.629744 0.129744 Mg\n0.629744 0.129744 0.370256 Mg\n0.129744 0.370256 0.629744 Mg\n0.870256 0.870256 0.870256 Mg\n0.629744 0.370256 0.870256 Mg\n0.370256 0.870256 0.629744 Mg\n0.870256 0.629744 0.370256 Mg\n0.129744 0.129744 0.129744 Mg\n0.125092 0.874908 0.374908 Mg\n0.874908 0.374908 0.125092 Mg\n0.374908 0.125092 0.874908 Mg\n0.625092 0.625092 0.625092 Mg\n0.874908 0.125092 0.625092 Mg\n0.125092 0.625092 0.874908 Mg\n0.625092 0.874908 0.125092 Mg\n0.374908 0.374908 0.374908 Mg\n0.021671 0.524237 0.242703 P\n0.978329 0.024237 0.257297 P\n0.478329 0.475763 0.742703 P\n0.521671 0.975763 0.757297 P\n0.242703 0.021671 0.524237 P\n0.257297 0.978329 0.024237 P\n0.742703 0.478329 0.475763 P\n0.757297 0.521671 0.975763 P\n0.524237 0.242703 0.021671 P\n0.024237 0.257297 0.978329 P\n0.475763 0.742703 0.478329 P\n0.975763 0.757297 0.521671 P\n0.978329 0.475763 0.757297 P\n0.021671 0.975763 0.742703 P\n0.521671 0.524237 0.257297 P\n0.478329 0.024237 0.242703 P\n0.757297 0.978329 0.475763 P\n0.742703 0.021671 0.975763 P\n0.257297 0.521671 0.524237 P\n0.242703 0.478329 0.024237 P\n0.475763 0.757297 0.978329 P\n0.975763 0.742703 0.021671 P\n0.524237 0.257297 0.521671 P\n0.024237 0.242703 0.478329 P\n0.011569 0.727759 0.224960 P\n0.988431 0.227759 0.275040 P\n0.488431 0.272241 0.724960 P\n0.511569 0.772241 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H\n0.526843 0.663802 0.918153 H\n0.973157 0.836198 0.418153 H\n0.473157 0.336198 0.081847 H\n0.031861 0.089386 0.514049 H\n0.531861 0.589386 0.985951 H\n0.968139 0.910614 0.485951 H\n0.468139 0.410614 0.014049 H\n0.105487 0.225140 0.513099 H\n0.605487 0.725140 0.986901 H\n0.894513 0.774860 0.486901 H\n0.394513 0.274860 0.013099 H\n0.161503 0.000914 0.649536 H\n0.661503 0.500914 0.850464 H\n0.838497 0.999086 0.350464 H\n0.338497 0.499086 0.149536 H\n0.310963 0.976622 0.616575 H\n0.810963 0.476622 0.883425 H\n0.689037 0.023378 0.383425 H\n0.189037 0.523378 0.116575 H\n0.153898 0.941701 0.575510 H\n0.653898 0.441701 0.924490 H\n0.846102 0.058299 0.424490 H\n0.346102 0.558299 0.075510 H\n0.366430 0.178845 0.460971 H\n0.866430 0.678845 0.039029 H\n0.633570 0.821155 0.539029 H\n0.133570 0.321155 0.960971 H\n0.274250 0.046269 0.464570 H\n0.774250 0.546269 0.035430 H\n0.725750 0.953731 0.535430 H\n0.225750 0.453731 0.964570 H\n0.439319 0.086682 0.498433 H\n0.939319 0.586682 0.001567 H\n0.560681 0.913318 0.501567 H\n0.060681 0.413318 0.998433 H\n0.097425 0.419629 0.591716 H\n0.597425 0.919629 0.908284 H\n0.902575 0.580371 0.408284 H\n0.402575 0.080371 0.091716 H\n0.128941 0.497910 0.524013 H\n0.628941 0.997910 0.975987 H\n0.871059 0.502090 0.475987 H\n0.371059 0.002090 0.024013 H\n0.010772 0.543124 0.645748 H\n0.510772 0.043124 0.854252 H\n0.989228 0.456876 0.354252 H\n0.489228 0.956876 0.145748 H\n0.002712 0.601770 0.573379 H\n0.502712 0.101770 0.926621 H\n0.997288 0.398230 0.426621 H\n0.497288 0.898230 0.073379 H\n0.182347 0.689112 0.674048 H\n0.682347 0.189112 0.825952 H\n0.817653 0.310888 0.325952 H\n0.317653 0.810888 0.174048 H\n0.192640 0.738996 0.598187 H\n0.692640 0.238996 0.901813 H\n0.807360 0.261004 0.401813 H\n0.307360 0.761004 0.098187 H\n0.390744 0.682939 0.580240 H\n0.890744 0.182939 0.919760 H\n0.609256 0.317061 0.419760 H\n0.109256 0.817061 0.080240 H\n0.381457 0.632955 0.656818 H\n0.881457 0.132955 0.843182 H\n0.618543 0.367045 0.343182 H\n0.118543 0.867045 0.156818 H\n0.611448 0.113405 0.670787 C\n0.111448 0.613405 0.829213 C\n0.388552 0.886595 0.329213 C\n0.888552 0.386595 0.170787 C\n0.714989 0.265157 0.567429 C\n0.214989 0.765157 0.932571 C\n0.285011 0.734843 0.432571 C\n0.785011 0.234843 0.067429 C\n0.706943 0.343523 0.698045 C\n0.206943 0.843523 0.801955 C\n0.293057 0.656477 0.301955 C\n0.793057 0.156477 0.198045 C\n0.318826 0.182717 0.777703 C\n0.818826 0.682717 0.722297 C\n0.681174 0.817283 0.222297 C\n0.181174 0.317283 0.277703 C\n0.358762 0.412590 0.755864 C\n0.858762 0.912590 0.744136 C\n0.641238 0.587410 0.244136 C\n0.141237 0.087410 0.255864 C\n0.097387 0.261064 0.716479 C\n0.597387 0.761064 0.783521 C\n0.902613 0.738936 0.283521 C\n0.402613 0.238936 0.216479 C\n0.089404 0.155222 0.541777 C\n0.589404 0.655222 0.958223 C\n0.910596 0.844778 0.458223 C\n0.410596 0.344778 0.041777 C\n0.217602 0.000559 0.606195 C\n0.717602 0.500559 0.893805 C\n0.782398 0.999441 0.393805 C\n0.282398 0.499441 0.106195 C\n0.344246 0.109404 0.490195 C\n0.844246 0.609403 0.009805 C\n0.655754 0.890597 0.509805 C\n0.155754 0.390597 0.990195 C\n0.138698 0.499123 0.574848 C\n0.638698 0.999123 0.925152 C\n0.861302 0.500877 0.425152 C\n0.361302 0.000877 0.074848 C\n0.072325 0.577375 0.605473 C\n0.572325 0.077375 0.894527 C\n0.927675 0.422625 0.394527 C\n0.427675 0.922625 0.105473 C\n0.191521 0.669228 0.625151 C\n0.691521 0.169228 0.874849 C\n0.808479 0.330772 0.374849 C\n0.308479 0.830772 0.125151 C\n0.322591 0.634176 0.614323 C\n0.822591 0.134176 0.885677 C\n0.677409 0.365824 0.385677 C\n0.177409 0.865824 0.114323 C\n0.622206 0.564389 0.547618 Cl\n0.122206 0.064389 0.952382 Cl\n0.377794 0.435611 0.452382 Cl\n0.877794 0.935611 0.047618 Cl\n0.281948 0.528149 0.591588 O\n0.781948 0.028149 0.908412 O\n0.718052 0.471851 0.408412 O\n0.218052 0.971851 0.091588 O\n",
"nsites": 220,
"nelements": 6,
"elements": [
"Zn",
"Si",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Si-Zn",
"density": 0.9846143639488173,
"density_atomic": 0.07753350676374027,
"volume": 2837.482904912104,
"volume_molar": 7.767146117033813,
"formula_full": "Zn4 Si16 H140 C52 Cl4 O4",
"formula_reduced": "ZnSi4H35C13ClO",
"formula_anonymous": "ABCD4E13F35",
"energy": -1126.99329558,
"energy_per_atom": -5.122696798090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1124.24529558,
"band_gap": 3.7664,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0076411,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.344000Z",
"spacegroup": 14
},
{
"id": "mp-1200724",
"created_at": "2022-09-04T14:43:11.096113Z",
"structure_string": "Mg8 P8 H112 C4 Cl8 O80\n1.0\n7.878637 0.000000 0.000000\n0.000000 20.715225 0.000000\n-1.682190 0.000000 12.687713\nMg P H C Cl O\n8 8 112 4 8 80\ndirect\n0.425955 0.750000 0.054684 Mg\n0.574045 0.250000 0.945316 Mg\n0.933102 0.750000 0.038841 Mg\n0.066898 0.250000 0.961159 Mg\n0.700063 0.954524 0.209567 Mg\n0.299937 0.454524 0.790433 Mg\n0.299937 0.045476 0.790433 Mg\n0.700063 0.545476 0.209567 Mg\n0.633651 0.826365 0.889085 P\n0.366349 0.326365 0.110915 P\n0.366349 0.173635 0.110915 P\n0.633651 0.673635 0.889085 P\n0.202782 0.826313 0.217204 P\n0.797218 0.326313 0.782796 P\n0.797218 0.173687 0.782796 P\n0.202782 0.673687 0.217204 P\n0.726484 0.788553 0.176619 H\n0.273516 0.288553 0.823381 H\n0.273516 0.211447 0.823381 H\n0.726484 0.711447 0.176619 H\n0.157433 0.788444 0.910253 H\n0.842567 0.288444 0.089747 H\n0.842567 0.211556 0.089747 H\n0.157433 0.711556 0.910253 H\n0.547902 0.842566 0.223920 H\n0.452098 0.342566 0.776080 H\n0.452098 0.157434 0.776080 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"nelements": 6,
"elements": [
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"P",
"H",
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"Cl",
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],
"chemical_system": "C-Cl-H-Mg-O-P",
"density": 1.7375265139671943,
"density_atomic": 0.10624257510155591,
"volume": 2070.7329410050993,
"volume_molar": 5.6682932941370385,
"formula_full": "Mg8 P8 H112 C4 Cl8 O80",
"formula_reduced": "Mg2P2H28C(ClO10)2",
"formula_anonymous": "AB2C2D2E20F28",
"energy": -1215.2840385000002,
"energy_per_atom": -5.524018356818183,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1155.4120385,
"band_gap": 3.8884,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3301782,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.742000Z",
"spacegroup": 11
}
]
}