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{
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{
"id": "mp-1233803",
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"structure_string": "Ba2 Mg1 Fe2 B2 P4 O18\n1.0\n5.330385 -0.005609 0.936472\n0.342508 8.343917 0.083908\n-0.077120 -0.040316 8.210531\nBa Mg Fe B P O\n2 1 2 2 4 18\ndirect\n0.285640 0.691201 0.880096 Ba\n0.725638 0.314719 0.117774 Ba\n0.517712 0.008825 0.498133 Mg\n0.744311 0.793060 0.199182 Fe\n0.266181 0.211456 0.801439 Fe\n0.891157 0.742714 0.542045 B\n0.120538 0.261973 0.458089 B\n0.804438 0.438307 0.702911 P\n0.205764 0.566646 0.296944 P\n0.784999 0.944028 0.810642 P\n0.226874 0.060820 0.190253 P\n0.558957 0.388517 0.808846 O\n0.451939 0.616079 0.191840 O\n0.992071 0.571997 0.193120 O\n0.018372 0.433903 0.806393 O\n0.873749 0.331598 0.544303 O\n0.136749 0.671205 0.456848 O\n0.744044 0.613487 0.645623 O\n0.264069 0.390523 0.352414 O\n0.906136 0.090729 0.864747 O\n0.109075 0.912684 0.136426 O\n0.535708 0.984550 0.744074 O\n0.478947 0.023758 0.255084 O\n0.730797 0.816583 0.949180 O\n0.276540 0.189037 0.052012 O\n0.976022 0.856404 0.666425 O\n0.034157 0.146298 0.335432 O\n0.737533 0.819231 0.442064 O\n0.276883 0.187792 0.557661 O\n",
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"formula_full": "Ba2 Mg1 Fe2 B2 P4 O18",
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"spacegroup": 1
},
{
"id": "mp-1178630",
"created_at": "2022-09-04T14:42:02.943542Z",
"structure_string": "Zr6 B1 H42 C12 I13 O12\n1.0\n7.245881 -9.173755 0.000000\n7.245881 9.173755 0.000000\n-4.368689 0.000000 10.843207\nZr B H C I O\n6 1 42 12 13 12\ndirect\n0.018082 0.781862 0.881801 Zr\n0.781862 0.881801 0.018082 Zr\n0.881801 0.018082 0.781862 Zr\n0.981918 0.218138 0.118199 Zr\n0.218138 0.118199 0.981918 Zr\n0.118199 0.981918 0.218138 Zr\n0.000000 0.000000 0.000000 B\n0.732966 0.459392 0.594615 H\n0.459392 0.594615 0.732966 H\n0.594615 0.732966 0.459392 H\n0.267034 0.540608 0.405385 H\n0.540608 0.405385 0.267034 H\n0.405385 0.267034 0.540608 H\n0.205933 0.577957 0.824993 H\n0.577957 0.824993 0.205933 H\n0.824993 0.205933 0.577957 H\n0.794067 0.422043 0.175007 H\n0.422043 0.175007 0.794067 H\n0.175007 0.794067 0.422043 H\n0.066302 0.465674 0.718305 H\n0.465674 0.718305 0.066302 H\n0.718305 0.066302 0.465674 H\n0.933698 0.534326 0.281695 H\n0.534326 0.281695 0.933698 H\n0.281695 0.933698 0.534326 H\n0.094291 0.491625 0.880893 H\n0.491625 0.880893 0.094291 H\n0.880893 0.094291 0.491625 H\n0.905709 0.508375 0.119107 H\n0.508375 0.119107 0.905709 H\n0.119107 0.905709 0.508375 H\n0.825994 0.486910 0.440195 H\n0.486910 0.440195 0.825994 H\n0.440195 0.825994 0.486910 H\n0.174006 0.513090 0.559805 H\n0.513090 0.559805 0.174006 H\n0.559805 0.174006 0.513090 H\n0.722719 0.335051 0.402367 H\n0.335051 0.402367 0.722719 H\n0.402367 0.722719 0.335051 H\n0.277281 0.664949 0.597633 H\n0.664949 0.597633 0.277281 H\n0.597633 0.277281 0.664949 H\n0.885349 0.364049 0.465008 H\n0.364049 0.465008 0.885349 H\n0.465008 0.885349 0.364049 H\n0.114651 0.635951 0.534992 H\n0.635951 0.534992 0.114651 H\n0.534992 0.114651 0.635951 H\n0.106542 0.536209 0.809181 C\n0.536209 0.809181 0.106542 C\n0.809181 0.106542 0.536209 C\n0.893458 0.463791 0.190819 C\n0.463791 0.190819 0.893458 C\n0.190819 0.893458 0.463791 C\n0.808660 0.402524 0.468926 C\n0.402524 0.468926 0.808660 C\n0.468926 0.808660 0.402524 C\n0.191340 0.597476 0.531074 C\n0.597476 0.531074 0.191340 C\n0.531074 0.191340 0.597476 C\n0.143921 0.742108 0.111849 I\n0.742108 0.111849 0.143921 I\n0.111849 0.143921 0.742108 I\n0.856079 0.257892 0.888151 I\n0.257892 0.888151 0.856079 I\n0.888151 0.856079 0.257892 I\n0.781261 0.635048 0.893165 I\n0.635048 0.893165 0.781261 I\n0.893165 0.781261 0.635048 I\n0.218739 0.364952 0.106835 I\n0.364952 0.106835 0.218739 I\n0.106835 0.218739 0.364952 I\n0.500000 0.500000 0.500000 I\n0.047127 0.628237 0.814466 O\n0.628237 0.814466 0.047127 O\n0.814466 0.047127 0.628237 O\n0.952873 0.371763 0.185534 O\n0.371763 0.185534 0.952873 O\n0.185534 0.952873 0.371763 O\n0.803062 0.427638 0.592765 O\n0.427638 0.592765 0.803062 O\n0.592765 0.803062 0.427638 O\n0.196938 0.572362 0.407236 O\n0.572362 0.407235 0.196938 O\n0.407235 0.196938 0.572362 O\n",
"nsites": 86,
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"elements": [
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"H",
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"O"
],
"chemical_system": "B-C-H-I-O-Zr",
"density": 2.979293584927582,
"density_atomic": 0.05965850584769038,
"volume": 1441.5379463166594,
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"formula_full": "Zr6 B1 H42 C12 I13 O12",
"formula_reduced": "Zr6BH42C12I13O12",
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"energy": -450.30846673,
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"updated_at": "2021-11-28T01:35:34.713000Z",
"spacegroup": 148
},
{
"id": "mp-1177299",
"created_at": "2022-09-04T14:40:32.472945Z",
"structure_string": "Li4 Ti1 Fe2 Ni3 P6 O24\n1.0\n8.503460 -0.123252 -0.068396\n4.179100 7.519115 -0.068108\n4.194371 2.445263 7.101911\nLi Ti Fe Ni P O\n4 1 2 3 6 24\ndirect\n0.743124 0.151503 0.361629 Li\n0.296607 0.848859 0.640438 Li\n0.637825 0.297372 0.851486 Li\n0.851994 0.636917 0.301147 Li\n0.851310 0.844834 0.851411 Ti\n0.011915 0.000146 0.998878 Fe\n0.490008 0.503950 0.500762 Fe\n0.144146 0.148423 0.145216 Ni\n0.358733 0.354660 0.352418 Ni\n0.644301 0.648104 0.649764 Ni\n0.243542 0.547650 0.960935 P\n0.555115 0.962497 0.246601 P\n0.945389 0.243220 0.539848 P\n0.051800 0.743034 0.447994 P\n0.446298 0.044872 0.750825 P\n0.749280 0.444186 0.044902 P\n0.122170 0.277303 0.498145 O\n0.295618 0.529678 0.115514 O\n0.066536 0.905478 0.261320 O\n0.561948 0.109153 0.294268 O\n0.990843 0.811488 0.616032 O\n0.242335 0.586315 0.451264 O\n0.253686 0.080328 0.901842 O\n0.474006 0.224464 0.582815 O\n0.156931 0.407301 0.008740 O\n0.599112 0.440658 0.240814 O\n0.101551 0.759813 0.904899 O\n0.400394 0.033431 0.168713 O\n0.613509 0.975426 0.825853 O\n0.901148 0.248205 0.073128 O\n0.411618 0.548409 0.768149 O\n0.819578 0.610033 0.983703 O\n0.542756 0.774667 0.416646 O\n0.761661 0.897608 0.101899 O\n0.758269 0.418984 0.549389 O\n0.954568 0.175325 0.400624 O\n0.469739 0.891850 0.691320 O\n0.899183 0.100979 0.749972 O\n0.683785 0.473360 0.893766 O\n0.897667 0.676516 0.479930 O\n",
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"elements": [
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],
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"formula_full": "Li4 Ti1 Fe2 Ni3 P6 O24",
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"spacegroup": 1
},
{
"id": "mp-1202408",
"created_at": "2022-09-04T14:42:02.875250Z",
"structure_string": "Mg4 P12 H64 C12 N4 O48\n1.0\n9.297608 0.000000 0.000000\n0.000000 16.394192 0.000000\n-4.299558 0.000000 8.920260\nMg P H C N O\n4 12 64 12 4 48\ndirect\n0.538421 0.710155 0.670123 Mg\n0.461579 0.210155 0.829877 Mg\n0.461579 0.289845 0.329877 Mg\n0.538421 0.789845 0.170123 Mg\n0.939767 0.963015 0.716107 P\n0.060233 0.463015 0.783893 P\n0.060233 0.036985 0.283893 P\n0.939767 0.536985 0.216107 P\n0.539126 0.879524 0.880616 P\n0.460874 0.379524 0.619384 P\n0.460874 0.120476 0.119384 P\n0.539126 0.620476 0.380616 P\n0.170393 0.783684 0.489863 P\n0.829607 0.283684 0.010137 P\n0.829607 0.216316 0.510137 P\n0.170393 0.716316 0.989863 P\n0.921808 0.096568 0.730205 H\n0.078192 0.596568 0.769795 H\n0.078192 0.903432 0.269795 H\n0.921808 0.403432 0.230205 H\n0.762537 0.916821 0.867700 H\n0.237463 0.416821 0.632300 H\n0.237463 0.083179 0.132300 H\n0.762537 0.583179 0.367700 H\n0.017409 0.668471 0.414959 H\n0.982591 0.168471 0.085041 H\n0.982591 0.331529 0.585041 H\n0.017409 0.831529 0.914959 H\n0.852688 0.665875 0.828007 H\n0.147312 0.165875 0.671993 H\n0.147312 0.334125 0.171993 H\n0.852688 0.834125 0.328007 H\n0.683906 0.767581 0.506343 H\n0.316094 0.267581 0.993657 H\n0.316094 0.232419 0.493657 H\n0.683906 0.732419 0.006343 H\n0.217616 0.929550 0.895747 H\n0.782384 0.429550 0.604253 H\n0.782384 0.070450 0.104253 H\n0.217616 0.570450 0.395747 H\n0.203118 0.022970 0.801621 H\n0.796882 0.522970 0.698379 H\n0.796882 0.977030 0.198379 H\n0.203118 0.477030 0.301621 H\n0.249841 0.798114 0.760284 H\n0.750159 0.298114 0.739716 H\n0.750159 0.201886 0.239716 H\n0.249841 0.701886 0.260284 H\n0.047502 0.824855 0.646959 H\n0.952498 0.324855 0.853041 H\n0.952498 0.175145 0.353041 H\n0.047502 0.675145 0.146959 H\n0.153027 0.951340 0.576837 H\n0.846973 0.451340 0.923163 H\n0.846973 0.048660 0.423163 H\n0.153027 0.548660 0.076837 H\n0.405532 0.002228 0.750511 H\n0.594468 0.502228 0.749489 H\n0.594468 0.997772 0.249489 H\n0.405532 0.497772 0.250511 H\n0.407869 0.925099 0.624408 H\n0.592131 0.425099 0.875592 H\n0.592131 0.074901 0.375592 H\n0.407869 0.574901 0.124408 H\n0.396846 0.667716 0.853566 H\n0.603154 0.167716 0.646434 H\n0.603154 0.332284 0.146434 H\n0.396846 0.832284 0.353566 H\n0.318789 0.610328 0.713245 H\n0.681211 0.110328 0.786755 H\n0.681211 0.389672 0.286755 H\n0.318789 0.889672 0.213245 H\n0.774767 0.612041 0.909931 H\n0.225233 0.112041 0.590069 H\n0.225233 0.387959 0.090069 H\n0.774767 0.887959 0.409931 H\n0.762261 0.819340 0.662317 H\n0.237739 0.319340 0.837683 H\n0.237739 0.180660 0.337683 H\n0.762261 0.680660 0.162317 H\n0.159185 0.959967 0.786777 C\n0.840815 0.459967 0.713223 C\n0.840815 0.040033 0.213223 C\n0.159185 0.540033 0.286777 C\n0.387228 0.937079 0.723621 C\n0.612772 0.437079 0.776379 C\n0.612772 0.062921 0.276379 C\n0.387228 0.562921 0.223621 C\n0.169861 0.830790 0.658522 C\n0.830139 0.330790 0.841478 C\n0.830139 0.169210 0.341478 C\n0.169861 0.669210 0.158522 C\n0.212727 0.919853 0.679360 N\n0.787273 0.419853 0.820640 N\n0.787273 0.080147 0.320640 N\n0.212727 0.580147 0.179360 N\n0.867946 0.963700 0.546148 O\n0.132054 0.463700 0.953852 O\n0.132054 0.036300 0.453852 O\n0.867946 0.536300 0.046148 O\n0.887676 0.892244 0.786888 O\n0.112324 0.392244 0.713112 O\n0.112324 0.107756 0.213112 O\n0.887676 0.607756 0.286888 O\n0.906509 0.044902 0.782093 O\n0.093491 0.544902 0.717907 O\n0.093491 0.955098 0.217907 O\n0.906509 0.455098 0.282093 O\n0.560881 0.796342 0.825882 O\n0.439119 0.296342 0.674118 O\n0.439119 0.203658 0.174118 O\n0.560881 0.703658 0.325882 O\n0.691813 0.935072 0.914886 O\n0.308187 0.435072 0.585114 O\n0.308187 0.064928 0.085114 O\n0.691813 0.564928 0.414886 O\n0.500437 0.880641 0.013754 O\n0.499563 0.380641 0.486246 O\n0.499563 0.119359 0.986246 O\n0.500437 0.619359 0.513754 O\n0.340176 0.778457 0.505470 O\n0.659824 0.278457 0.994530 O\n0.659824 0.221543 0.494530 O\n0.340176 0.721543 0.005470 O\n0.105578 0.696142 0.503519 O\n0.894422 0.196142 0.996481 O\n0.894422 0.303858 0.496481 O\n0.105578 0.803858 0.003519 O\n0.052306 0.829686 0.352982 O\n0.947694 0.329686 0.147018 O\n0.947694 0.170314 0.647018 O\n0.052306 0.670314 0.852982 O\n0.414448 0.642197 0.771776 O\n0.585552 0.142197 0.728224 O\n0.585552 0.357803 0.228224 O\n0.414448 0.857803 0.271776 O\n0.749655 0.654667 0.831981 O\n0.250345 0.154667 0.668019 O\n0.250345 0.345333 0.168019 O\n0.749655 0.845333 0.331981 O\n0.690580 0.774009 0.607371 O\n0.309420 0.274009 0.892629 O\n0.309420 0.225991 0.392629 O\n0.690580 0.725991 0.107371 O\n",
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"elements": [
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],
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"density": 1.8337796801593567,
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"volume": 1359.6864255395853,
"volume_molar": 5.686266002819891,
"formula_full": "Mg4 P12 H64 C12 N4 O48",
"formula_reduced": "MgP3H16C3NO12",
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"energy": -868.33876489,
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"spacegroup": 14
},
{
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"density_atomic": 0.09180427588407969,
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"formula_full": "Na1 Ca1 Mg1 Al1 Si4 O12",
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},
{
"id": "mp-1202945",
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"structure_string": "K4 Na2 Ca4 Ti2 Si14 O40\n1.0\n0.010598 0.004138 7.162541\n10.361721 -0.054346 -1.689017\n-0.645461 12.322318 -0.209530\nK Na Ca Ti Si O\n4 2 4 2 14 40\ndirect\n0.929464 0.651367 0.994099 K\n0.380512 0.538437 0.755897 K\n0.365254 0.324241 0.197123 K\n0.841167 0.422720 0.445868 K\n0.501115 0.997386 0.989492 Na\n0.726818 0.965372 0.213203 Na\n0.025539 0.102536 0.692384 Ca\n0.522010 0.105473 0.681001 Ca\n0.203637 0.859880 0.510261 Ca\n0.706336 0.855982 0.521598 Ca\n0.018082 0.993815 0.000555 Ti\n0.210809 0.971352 0.204717 Ti\n0.542721 0.291507 0.911614 Si\n0.116386 0.297863 0.921099 Si\n0.984132 0.111741 0.409981 Si\n0.537555 0.108403 0.402577 Si\n0.242149 0.851765 0.794030 Si\n0.690077 0.855930 0.799702 Si\n0.113459 0.667188 0.284115 Si\n0.683427 0.671161 0.289064 Si\n0.310121 0.296757 0.515947 Si\n0.835318 0.261708 0.092600 Si\n0.397573 0.703548 0.111602 Si\n0.382322 0.583941 0.450951 Si\n0.916917 0.666294 0.686485 Si\n0.844343 0.378378 0.751096 Si\n0.829731 0.309694 0.220561 O\n0.108275 0.255907 0.446014 O\n0.479040 0.252577 0.438392 O\n0.352900 0.456264 0.524867 O\n0.058725 0.061629 0.294221 O\n0.703087 0.814203 0.340531 O\n0.385276 0.660449 0.981990 O\n0.824761 0.106056 0.076976 O\n0.030798 0.337468 0.039629 O\n0.651369 0.309296 0.032760 O\n0.583168 0.653135 0.165491 O\n0.205779 0.627014 0.167957 O\n0.884720 0.615860 0.272444 O\n0.554866 0.564044 0.365452 O\n0.184869 0.575764 0.376859 O\n0.768179 0.140390 0.387703 O\n0.037643 0.388811 0.829925 O\n0.056135 0.146336 0.887794 O\n0.345071 0.351257 0.931289 O\n0.169142 0.900985 0.910580 O\n0.787754 0.905131 0.917410 O\n0.745568 0.711425 0.761370 O\n0.233601 0.948054 0.696571 O\n0.737762 0.953755 0.702984 O\n0.808751 0.248617 0.674821 O\n0.302828 0.239111 0.633557 O\n0.927802 0.723676 0.568946 O\n0.421318 0.713755 0.527475 O\n0.489198 0.010944 0.499246 O\n0.116129 0.706912 0.759771 O\n0.459542 0.825682 0.814821 O\n0.875458 0.506671 0.677686 O\n0.443051 0.059264 0.284069 O\n0.989836 0.013426 0.506133 O\n0.514288 0.147426 0.861963 O\n0.995902 0.883622 0.114281 O\n0.233783 0.080105 0.089875 O\n0.667112 0.396568 0.832861 O\n0.175848 0.818775 0.316883 O\n0.407692 0.859195 0.127784 O\n",
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"formula_full": "K4 Na2 Ca4 Ti2 Si14 O40",
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"updated_at": "2021-11-28T01:35:03.954000Z",
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},
{
"id": "mp-1194969",
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"structure_string": "H32 Pb4 C20 S8 I4 N4\n1.0\n4.987070 0.000000 0.000000\n0.000000 11.459908 0.000000\n-1.725575 0.000000 20.618493\nH Pb C S I N\n32 4 20 8 4 4\ndirect\n0.080728 0.469805 0.570196 H\n0.919272 0.969805 0.929804 H\n0.919272 0.530195 0.429804 H\n0.080728 0.030195 0.070196 H\n0.804335 0.568416 0.563571 H\n0.195665 0.068416 0.936429 H\n0.195665 0.431584 0.436429 H\n0.804335 0.931584 0.063571 H\n0.122847 0.694140 0.622895 H\n0.877153 0.194140 0.877105 H\n0.877153 0.305860 0.377105 H\n0.122847 0.805860 0.122895 H\n0.307941 0.573738 0.657480 H\n0.692059 0.073738 0.842520 H\n0.692059 0.426262 0.342520 H\n0.307941 0.926262 0.157480 H\n0.782148 0.675583 0.698585 H\n0.217852 0.175583 0.801415 H\n0.217852 0.324417 0.301415 H\n0.782148 0.824417 0.198585 H\n0.069972 0.632190 0.749290 H\n0.930028 0.132190 0.750710 H\n0.930028 0.367810 0.250710 H\n0.069972 0.867810 0.249290 H\n0.962917 0.427554 0.736689 H\n0.037083 0.927554 0.763311 H\n0.037083 0.572446 0.263311 H\n0.962917 0.072446 0.236689 H\n0.631002 0.484831 0.728858 H\n0.368998 0.984831 0.771142 H\n0.368998 0.515169 0.271142 H\n0.631002 0.015169 0.228858 H\n0.278966 0.145474 0.564033 Pb\n0.721034 0.645474 0.935967 Pb\n0.721034 0.854526 0.435967 Pb\n0.278966 0.354526 0.064033 Pb\n0.654761 0.355010 0.619695 C\n0.345239 0.855010 0.880305 C\n0.345239 0.644990 0.380305 C\n0.654761 0.144990 0.119695 C\n0.948907 0.523215 0.598169 C\n0.051093 0.023215 0.901831 C\n0.051093 0.476785 0.401831 C\n0.948907 0.976785 0.098169 C\n0.104615 0.607637 0.644736 C\n0.895385 0.107637 0.855264 C\n0.895385 0.392363 0.355264 C\n0.104615 0.892363 0.144736 C\n0.943928 0.610461 0.704876 C\n0.056072 0.110461 0.795124 C\n0.056072 0.389539 0.295124 C\n0.943928 0.889539 0.204876 C\n0.826700 0.487798 0.708325 C\n0.173300 0.987798 0.791675 C\n0.173300 0.512202 0.291675 C\n0.826700 0.012202 0.208325 C\n0.659343 0.311845 0.539125 S\n0.340657 0.811845 0.960875 S\n0.340657 0.688155 0.460875 S\n0.659343 0.188155 0.039125 S\n0.468177 0.279368 0.672230 S\n0.531823 0.779368 0.827770 S\n0.531823 0.720632 0.327770 S\n0.468177 0.220632 0.172230 S\n0.662754 0.942359 0.598946 I\n0.337246 0.442359 0.901054 I\n0.337246 0.057641 0.401054 I\n0.662754 0.557641 0.098946 I\n0.797784 0.447760 0.640302 N\n0.202216 0.947760 0.859698 N\n0.202216 0.552240 0.359698 N\n0.797784 0.052240 0.140302 N\n",
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"formula_full": "H32 Pb4 C20 S8 I4 N4",
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}
]
}