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{
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{
"id": "mp-1224700",
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"structure_string": "Hg6 Sb6 H12 C4 Se16 N2\n1.0\n0.000000 8.125542 5.649762\n0.000000 -8.125542 5.649762\n11.960380 0.000000 0.000000\nHg Sb H C Se N\n6 6 12 4 16 2\ndirect\n0.929821 0.929821 0.000000 Hg\n0.429821 0.429821 0.000000 Hg\n0.308347 0.060143 0.822779 Hg\n0.060143 0.308347 0.177221 Hg\n0.808347 0.560143 0.177221 Hg\n0.560143 0.808347 0.822779 Hg\n0.923615 0.896512 0.663560 Sb\n0.896512 0.923615 0.336440 Sb\n0.423615 0.396512 0.336440 Sb\n0.396512 0.423615 0.663560 Sb\n0.193808 0.693808 0.016327 Sb\n0.693808 0.193808 0.983673 Sb\n0.931681 0.539550 0.638032 H\n0.539550 0.931681 0.361968 H\n0.431681 0.039550 0.361968 H\n0.039550 0.431681 0.638032 H\n0.724840 0.224840 0.475079 H\n0.224840 0.724840 0.524921 H\n0.933995 0.433995 0.760769 H\n0.433995 0.933995 0.239231 H\n0.919051 0.311071 0.471702 H\n0.311071 0.919051 0.528298 H\n0.419051 0.811071 0.528298 H\n0.811071 0.419051 0.471702 H\n0.934099 0.434099 0.669271 C\n0.434099 0.934099 0.330729 C\n0.815877 0.315877 0.506364 C\n0.315877 0.815877 0.493636 C\n0.063840 0.063840 0.500000 Se\n0.563840 0.563840 0.500000 Se\n0.045495 0.094439 0.817063 Se\n0.094439 0.045495 0.182937 Se\n0.545495 0.594439 0.182937 Se\n0.594439 0.545495 0.817063 Se\n0.460050 0.193328 0.643823 Se\n0.193328 0.460050 0.356177 Se\n0.960050 0.693328 0.356177 Se\n0.693328 0.960050 0.643823 Se\n0.273668 0.773668 0.810968 Se\n0.773668 0.273668 0.189032 Se\n0.423404 0.155306 0.028960 Se\n0.155306 0.423404 0.971040 Se\n0.923404 0.655306 0.971040 Se\n0.655306 0.923404 0.028960 Se\n0.817561 0.317561 0.624511 N\n0.317561 0.817561 0.375489 N\n",
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"formula_full": "Hg6 Sb6 H12 C4 Se16 N2",
"formula_reduced": "Hg3Sb3H6C2Se8N",
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"spacegroup": 39
},
{
"id": "mp-558297",
"created_at": "2022-09-04T14:45:37.939525Z",
"structure_string": "Na4 Ce4 Ti2 Si2 C4 O24\n1.0\n5.068863 0.000000 0.000000\n2.511670 7.196002 0.000000\n2.488930 1.978354 13.688592\nNa Ce Ti Si C O\n4 4 2 2 4 24\ndirect\n0.825575 0.862351 0.473491 Na\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.174425 0.137649 0.526509 Na\n0.405299 0.343016 0.782729 Ce\n0.308518 0.219040 0.217866 Ce\n0.691482 0.780960 0.782134 Ce\n0.594701 0.656984 0.217271 Ce\n0.197956 0.604194 0.999688 Ti\n0.802044 0.395806 0.000312 Ti\n0.907561 0.961295 0.141615 Si\n0.092439 0.038705 0.858385 Si\n0.238215 0.792164 0.647585 C\n0.761785 0.207836 0.352415 C\n0.939090 0.398823 0.653660 C\n0.060910 0.601177 0.346340 C\n0.221912 0.956786 0.156963 O\n0.303260 0.066705 0.756272 O\n0.463137 0.809429 0.594531 O\n0.133976 0.543504 0.259777 O\n0.821608 0.599319 0.393012 O\n0.279444 0.837668 0.916306 O\n0.767140 0.334384 0.623850 O\n0.093880 0.208704 0.916145 O\n0.536863 0.190571 0.405469 O\n0.501253 0.447066 0.918351 O\n0.778088 0.043214 0.843037 O\n0.254176 0.693403 0.736099 O\n0.010696 0.129188 0.378966 O\n0.072700 0.401696 0.082443 O\n0.989304 0.870812 0.621034 O\n0.927300 0.598304 0.917557 O\n0.745824 0.306597 0.263901 O\n0.866024 0.456496 0.740223 O\n0.720556 0.162332 0.083694 O\n0.178392 0.400681 0.606988 O\n0.696740 0.933295 0.243728 O\n0.906120 0.791296 0.083855 O\n0.498747 0.552934 0.081649 O\n0.232860 0.665616 0.376150 O\n",
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],
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"density_atomic": 0.08011233376120962,
"volume": 499.29889845960264,
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"formula_full": "Na4 Ce4 Ti2 Si2 C4 O24",
"formula_reduced": "Na2Ce2TiSi(CO6)2",
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},
{
"id": "mp-1202532",
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"structure_string": "Ni2 H48 C12 S12 Br4 N24\n1.0\n0.000000 -9.064394 0.000000\n-11.841597 -4.532197 0.000000\n-0.493858 -4.532197 -12.390361\nNi H C S Br N\n2 48 12 12 4 24\ndirect\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.831951 0.581707 0.237037 H\n0.349305 0.081707 0.737037 H\n0.168049 0.418293 0.762963 H\n0.650695 0.918293 0.262963 H\n0.884047 0.546703 0.102526 H\n0.466724 0.046703 0.602526 H\n0.115953 0.453297 0.897474 H\n0.533276 0.953297 0.397474 H\n0.013270 0.612452 0.298457 H\n0.075821 0.112452 0.798457 H\n0.986730 0.387548 0.701543 H\n0.924179 0.887548 0.201543 H\n0.212814 0.609528 0.211037 H\n0.966621 0.109528 0.711037 H\n0.787186 0.390472 0.788963 H\n0.033379 0.890472 0.288963 H\n0.494194 0.132811 0.889764 H\n0.483231 0.632811 0.389764 H\n0.505806 0.867189 0.110236 H\n0.516769 0.367189 0.610236 H\n0.657655 0.040563 0.935289 H\n0.366494 0.540563 0.435289 H\n0.342345 0.959437 0.064711 H\n0.633506 0.459437 0.564711 H\n0.794022 0.251469 0.975313 H\n0.979197 0.751469 0.475313 H\n0.205978 0.748531 0.024687 H\n0.020803 0.248531 0.524687 H\n0.822861 0.105259 0.984562 H\n0.087317 0.605259 0.484562 H\n0.177139 0.894741 0.015438 H\n0.912683 0.394741 0.515438 H\n0.219103 0.240405 0.155930 H\n0.384562 0.740405 0.655930 H\n0.780897 0.759595 0.844070 H\n0.615438 0.259595 0.344070 H\n0.331541 0.315100 0.054221 H\n0.299137 0.815100 0.554221 H\n0.668459 0.684900 0.945779 H\n0.700863 0.184900 0.445779 H\n0.318059 0.301421 0.367815 H\n0.012705 0.801421 0.867815 H\n0.681941 0.698579 0.632185 H\n0.987295 0.198579 0.132185 H\n0.223496 0.225595 0.326298 H\n0.224612 0.725595 0.826298 H\n0.776504 0.774405 0.673702 H\n0.775388 0.274405 0.173702 H\n0.065275 0.576450 0.142148 C\n0.216127 0.076450 0.642148 C\n0.934725 0.423550 0.857852 C\n0.783873 0.923550 0.357852 C\n0.636797 0.207418 0.924310 C\n0.231474 0.707418 0.424310 C\n0.363203 0.792582 0.075690 C\n0.768526 0.292582 0.575690 C\n0.347878 0.314133 0.205274 C\n0.132715 0.814133 0.705274 C\n0.652122 0.685867 0.794726 C\n0.867285 0.185867 0.294726 C\n0.204122 0.558818 0.013577 S\n0.223483 0.058818 0.513577 S\n0.795878 0.441182 0.986423 S\n0.776517 0.941182 0.486423 S\n0.525209 0.342555 0.892317 S\n0.239919 0.842555 0.392317 S\n0.474791 0.657445 0.107683 S\n0.760081 0.157445 0.607683 S\n0.477491 0.393562 0.173053 S\n0.955894 0.893562 0.673053 S\n0.522509 0.606438 0.826947 S\n0.044106 0.106438 0.326947 S\n0.196162 0.106105 0.951469 Br\n0.746263 0.606105 0.451469 Br\n0.803838 0.893895 0.048531 Br\n0.253737 0.393895 0.548531 Br\n0.916177 0.566131 0.162000 N\n0.355692 0.066131 0.662000 N\n0.083823 0.433869 0.838000 N\n0.644308 0.933869 0.338000 N\n0.099127 0.602927 0.223261 N\n0.074684 0.102927 0.723261 N\n0.900873 0.397073 0.776739 N\n0.925316 0.897073 0.276739 N\n0.598949 0.119816 0.908599 N\n0.372637 0.619816 0.408599 N\n0.401051 0.880184 0.091401 N\n0.627363 0.380184 0.591401 N\n0.763993 0.185888 0.961820 N\n0.088298 0.685888 0.461820 N\n0.236007 0.814112 0.038180 N\n0.911702 0.314112 0.538180 N\n0.290364 0.291362 0.133796 N\n0.284477 0.791362 0.633796 N\n0.709636 0.708638 0.866204 N\n0.715523 0.208638 0.366204 N\n0.302671 0.271405 0.306230 N\n0.119694 0.771405 0.806230 N\n0.697329 0.728595 0.693770 N\n0.880306 0.228595 0.193770 N\n",
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"elements": [
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],
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"density": 1.686147638300644,
"density_atomic": 0.07669501916487903,
"volume": 1329.942949498719,
"volume_molar": 7.8520623967165255,
"formula_full": "Ni2 H48 C12 S12 Br4 N24",
"formula_reduced": "NiH24C6S6(BrN6)2",
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{
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"structure_string": "K2 B22 H26 C4 N2 O2\n1.0\n5.772287 5.047960 0.000000\n5.772287 -5.047960 0.000000\n2.082356 0.000000 -11.956206\nK B H C N O\n2 22 26 4 2 2\ndirect\n0.244162 0.244162 0.168512 K\n0.755838 0.755838 0.831488 K\n0.350268 0.350268 0.874395 B\n0.649732 0.649732 0.125605 B\n0.130993 0.130993 0.794768 B\n0.869007 0.869007 0.205232 B\n0.251948 0.428746 0.651461 B\n0.428746 0.251948 0.651461 B\n0.748052 0.571254 0.348539 B\n0.571254 0.748052 0.348539 B\n0.426955 0.426955 0.733519 B\n0.573045 0.573045 0.266481 B\n0.127890 0.304691 0.878091 B\n0.304691 0.127890 0.878091 B\n0.872110 0.695309 0.121909 B\n0.695309 0.872110 0.121909 B\n0.068278 0.354097 0.740710 B\n0.354097 0.068278 0.740710 B\n0.931722 0.645903 0.259290 B\n0.645903 0.931722 0.259290 B\n0.203733 0.489475 0.789245 B\n0.489475 0.203733 0.789245 B\n0.796267 0.510525 0.210755 B\n0.510525 0.796267 0.210755 B\n0.054485 0.054485 0.595649 H\n0.945515 0.945515 0.404351 H\n0.290902 0.290902 0.453318 H\n0.709098 0.709098 0.546682 H\n0.402061 0.402061 0.952138 H\n0.597939 0.597939 0.047862 H\n0.026824 0.026824 0.800755 H\n0.973176 0.973176 0.199245 H\n0.226909 0.519897 0.566415 H\n0.519897 0.226909 0.566415 H\n0.773091 0.480103 0.433585 H\n0.480103 0.773091 0.433585 H\n0.532063 0.532063 0.708990 H\n0.467937 0.467937 0.291010 H\n0.018298 0.321023 0.957029 H\n0.321023 0.018298 0.957029 H\n0.981702 0.678977 0.042971 H\n0.678977 0.981702 0.042971 H\n0.923691 0.393862 0.712211 H\n0.393862 0.923691 0.712211 H\n0.076309 0.606138 0.287789 H\n0.606138 0.076309 0.287789 H\n0.149373 0.639458 0.803760 H\n0.639458 0.149373 0.803760 H\n0.850627 0.360542 0.196240 H\n0.360542 0.850627 0.196240 H\n0.211608 0.211608 0.663774 C\n0.788392 0.788392 0.336226 C\n0.193817 0.193817 0.465803 C\n0.806183 0.806183 0.534197 C\n0.144576 0.144576 0.574441 N\n0.855424 0.855424 0.425559 N\n0.138345 0.138345 0.386284 O\n0.861655 0.861655 0.613716 O\n",
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},
{
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"structure_string": "Ni1 H36 C12 S6 I4 O6\n1.0\n7.617045 -6.034564 0.000000\n7.617045 6.034564 0.000000\n2.836193 0.000000 9.294695\nNi H C S I O\n1 36 12 6 4 6\ndirect\n0.000000 0.000000 0.000000 Ni\n0.955723 0.197217 0.406078 H\n0.828756 0.109264 0.543364 H\n0.937831 0.299503 0.672407 H\n0.615716 0.117651 0.339752 H\n0.593922 0.044277 0.802783 H\n0.764180 0.253201 0.406580 H\n0.964136 0.479387 0.660400 H\n0.890736 0.456636 0.171244 H\n0.700497 0.327593 0.062169 H\n0.593420 0.235820 0.746799 H\n0.339600 0.035864 0.520613 H\n0.456636 0.171244 0.890736 H\n0.660248 0.384284 0.882349 H\n0.327593 0.062169 0.700497 H\n0.882349 0.660248 0.384284 H\n0.802783 0.593922 0.044277 H\n0.520613 0.339600 0.035864 H\n0.746799 0.593420 0.235820 H\n0.253201 0.406580 0.764180 H\n0.479387 0.660400 0.964136 H\n0.197217 0.406078 0.955723 H\n0.117651 0.339752 0.615716 H\n0.672407 0.937831 0.299503 H\n0.339752 0.615716 0.117651 H\n0.543364 0.828756 0.109264 H\n0.660400 0.964136 0.479387 H\n0.406580 0.764180 0.253201 H\n0.299503 0.672407 0.937831 H\n0.109264 0.543364 0.828756 H\n0.035864 0.520613 0.339600 H\n0.235820 0.746799 0.593420 H\n0.406078 0.955723 0.197217 H\n0.384284 0.882349 0.660248 H\n0.062169 0.700497 0.327593 H\n0.171244 0.890736 0.456636 H\n0.044277 0.802783 0.593922 H\n0.851498 0.162612 0.430409 C\n0.683369 0.011567 0.364704 C\n0.569591 0.148502 0.837388 C\n0.988433 0.635296 0.316631 C\n0.635296 0.316631 0.988433 C\n0.837388 0.569591 0.148502 C\n0.162612 0.430409 0.851498 C\n0.364704 0.683369 0.011567 C\n0.011567 0.364704 0.683369 C\n0.430409 0.851498 0.162612 C\n0.316631 0.988433 0.635296 C\n0.148502 0.837388 0.569591 C\n0.868195 0.031217 0.321335 S\n0.678665 0.131805 0.968783 S\n0.968783 0.678665 0.131805 S\n0.031217 0.321335 0.868195 S\n0.321335 0.868195 0.031217 S\n0.131805 0.968783 0.678665 S\n0.572412 0.572412 0.572412 I\n0.427588 0.427588 0.427588 I\n0.262540 0.262540 0.262540 I\n0.737460 0.737460 0.737460 I\n0.892345 0.113569 0.165982 O\n0.834018 0.107655 0.886431 O\n0.886431 0.834018 0.107655 O\n0.113569 0.165982 0.892345 O\n0.165982 0.892345 0.113569 O\n0.107655 0.886431 0.834018 O\n",
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"formula_full": "Ni1 H36 C12 S6 I4 O6",
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"energy": -321.88951273000004,
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"spacegroup": 148
},
{
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{
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}