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{
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{
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"structure_string": "Mg4 H24 C8 O24\n1.0\n7.197630 -0.000000 0.000000\n0.000000 8.507897 0.000000\n0.000000 0.000000 8.731124\nMg H C O\n4 24 8 24\ndirect\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.347107 0.515465 0.620467 H\n0.642873 0.123730 0.994821 H\n0.847107 0.984536 0.620467 H\n0.417606 0.187823 0.170574 H\n0.152893 0.515465 0.120468 H\n0.357127 0.876270 0.005179 H\n0.857127 0.623730 0.005179 H\n0.642873 0.623730 0.505178 H\n0.582394 0.312178 0.670574 H\n0.082394 0.187823 0.670574 H\n0.652893 0.484535 0.379532 H\n0.142873 0.376270 0.994821 H\n0.347107 0.015465 0.879532 H\n0.857127 0.123730 0.494821 H\n0.652893 0.984536 0.120468 H\n0.357127 0.376270 0.494821 H\n0.917606 0.812178 0.329426 H\n0.417606 0.687823 0.329426 H\n0.082394 0.687823 0.829426 H\n0.582394 0.812178 0.829426 H\n0.142873 0.876270 0.505178 H\n0.152893 0.015465 0.379532 H\n0.917606 0.312178 0.170574 H\n0.847107 0.484535 0.879532 H\n0.520392 0.234807 0.759105 C\n0.979608 0.734807 0.240894 C\n0.979608 0.234807 0.259106 C\n0.020392 0.265194 0.759105 C\n0.479608 0.765194 0.240894 C\n0.479608 0.265194 0.259106 C\n0.520392 0.734807 0.740894 C\n0.020392 0.765194 0.740894 C\n0.478587 0.218368 0.397205 O\n0.978587 0.781633 0.102795 O\n0.218637 0.465040 0.032741 O\n0.454954 0.603151 0.782390 O\n0.718637 0.534960 0.467258 O\n0.521413 0.281633 0.897205 O\n0.954954 0.396850 0.717610 O\n0.954954 0.896850 0.782390 O\n0.021413 0.218368 0.897205 O\n0.521413 0.781633 0.602794 O\n0.545045 0.396850 0.217610 O\n0.021413 0.718368 0.602794 O\n0.045046 0.103150 0.217610 O\n0.454954 0.103150 0.717610 O\n0.218637 0.965040 0.467258 O\n0.281363 0.965040 0.967258 O\n0.545045 0.896850 0.282390 O\n0.978587 0.281633 0.397205 O\n0.718637 0.034960 0.032741 O\n0.781363 0.534960 0.967258 O\n0.045046 0.603151 0.282390 O\n0.478587 0.718368 0.102795 O\n0.281363 0.465040 0.532741 O\n0.781363 0.034960 0.532741 O\n",
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{
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"structure_string": "Ca12 Si8 Sn4 O36\n1.0\n0.000000 7.378050 -0.007524\n10.165736 0.000000 0.000000\n0.000000 -0.208147 -10.476416\nCa Si Sn O\n12 8 4 36\ndirect\n0.363961 0.920633 0.888942 Ca\n0.372895 0.194854 0.402445 Ca\n0.627105 0.805146 0.597555 Ca\n0.372894 0.305146 0.902445 Ca\n0.882019 0.166186 0.415224 Ca\n0.117981 0.666186 0.084776 Ca\n0.627105 0.694855 0.097555 Ca\n0.882019 0.333814 0.915224 Ca\n0.363961 0.579368 0.388942 Ca\n0.636039 0.079368 0.111058 Ca\n0.636039 0.420632 0.611058 Ca\n0.117980 0.833814 0.584776 Ca\n0.600159 0.135710 0.693911 Si\n0.399841 0.635711 0.806089 Si\n0.399841 0.864290 0.306089 Si\n0.600159 0.364290 0.193911 Si\n0.166564 0.124528 0.684150 Si\n0.833435 0.624529 0.815851 Si\n0.833435 0.875472 0.315850 Si\n0.166564 0.375472 0.184149 Si\n0.879988 0.940047 0.882577 Sn\n0.120011 0.440047 0.617423 Sn\n0.879988 0.559954 0.382577 Sn\n0.120011 0.059953 0.117423 Sn\n0.352620 0.766646 0.721640 O\n0.647379 0.266646 0.778360 O\n0.898479 0.767865 0.760636 O\n0.101520 0.267865 0.739364 O\n0.101521 0.232135 0.239364 O\n0.898479 0.732135 0.260636 O\n0.383144 0.392289 0.231039 O\n0.616855 0.892290 0.268961 O\n0.616855 0.607711 0.768961 O\n0.915224 0.003804 0.241621 O\n0.084775 0.503804 0.258378 O\n0.084775 0.996196 0.758379 O\n0.915224 0.496196 0.741622 O\n0.855179 0.607801 0.968344 O\n0.144820 0.107801 0.531656 O\n0.383144 0.107711 0.731039 O\n0.352620 0.733354 0.221640 O\n0.091635 0.616984 0.509411 O\n0.304661 0.003038 0.262952 O\n0.341790 0.389929 0.516467 O\n0.658210 0.889929 0.983533 O\n0.658210 0.610071 0.483533 O\n0.341790 0.110071 0.016467 O\n0.908365 0.116984 0.990589 O\n0.144820 0.392199 0.031656 O\n0.091635 0.883017 0.009411 O\n0.908365 0.383017 0.490589 O\n0.620275 0.167162 0.543284 O\n0.379724 0.667162 0.956717 O\n0.379724 0.832839 0.456716 O\n0.620275 0.332838 0.043283 O\n0.695339 0.996962 0.737048 O\n0.304661 0.496962 0.762953 O\n0.855179 0.892200 0.468344 O\n0.647379 0.233354 0.278360 O\n0.695339 0.503039 0.237047 O\n",
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{
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"structure_string": "B20 H44\n1.0\n6.702019 0.000000 -0.493554\n0.000000 8.235009 0.000000\n-0.001210 0.000000 9.918956\nB H\n20 44\ndirect\n0.296426 0.107429 0.314638 B\n0.376858 0.279689 0.882566 B\n0.123142 0.779689 0.617434 B\n0.623142 0.720311 0.117434 B\n0.379339 0.335278 0.704877 B\n0.120661 0.835278 0.795124 B\n0.620661 0.664722 0.295124 B\n0.879339 0.164722 0.204877 B\n0.526677 0.451359 0.820021 B\n0.876858 0.220311 0.382566 B\n0.473324 0.548642 0.179980 B\n0.973324 0.951359 0.679981 B\n0.703574 0.892571 0.685363 B\n0.796426 0.392571 0.814639 B\n0.128237 0.108910 0.172989 B\n0.203574 0.607430 0.185362 B\n0.371763 0.608910 0.327012 B\n0.871763 0.891090 0.827012 B\n0.628237 0.391090 0.672989 B\n0.026676 0.048642 0.320020 B\n0.225451 0.323397 0.927539 H\n0.542004 0.838913 0.067488 H\n0.957996 0.338913 0.432513 H\n0.243852 0.389029 0.634453 H\n0.256149 0.889029 0.865548 H\n0.756149 0.610971 0.365548 H\n0.743852 0.110971 0.134453 H\n0.478653 0.588879 0.838368 H\n0.021347 0.088879 0.661633 H\n0.521347 0.411121 0.161633 H\n0.978653 0.911121 0.338368 H\n0.042004 0.661088 0.567488 H\n0.552451 0.369091 0.927398 H\n0.357204 0.516428 0.417766 H\n0.947550 0.869092 0.572603 H\n0.447550 0.630909 0.072603 H\n0.052450 0.130909 0.427398 H\n0.328547 0.202030 0.759727 H\n0.171453 0.702030 0.740274 H\n0.671453 0.797970 0.240274 H\n0.828547 0.297970 0.259727 H\n0.508936 0.264545 0.628634 H\n0.991065 0.764545 0.871367 H\n0.491064 0.735455 0.371367 H\n0.008936 0.235455 0.128634 H\n0.789233 0.304418 0.696456 H\n0.710768 0.804418 0.803545 H\n0.857204 0.983572 0.917766 H\n0.210767 0.695582 0.303545 H\n0.289233 0.195582 0.196456 H\n0.274549 0.823397 0.572462 H\n0.774549 0.676603 0.072462 H\n0.725451 0.176603 0.427539 H\n0.419312 0.003751 0.303866 H\n0.080688 0.503751 0.196135 H\n0.580688 -0.003751 0.696135 H\n0.919313 0.496250 0.803866 H\n0.334749 0.214688 0.393843 H\n0.165251 0.714688 0.106157 H\n0.665251 0.785312 0.606158 H\n0.834749 0.285312 0.893844 H\n0.142796 0.016428 0.082235 H\n0.457996 0.161088 0.932513 H\n0.642796 0.483572 0.582235 H\n",
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"nelements": 2,
"elements": [
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],
"chemical_system": "B-H",
"density": 0.7903885653918507,
"density_atomic": 0.11690906277002845,
"volume": 547.43403533988,
"volume_molar": 5.151132527549331,
"formula_full": "B20 H44",
"formula_reduced": "B5H11",
"formula_anonymous": "A5B11",
"energy_above_hull": 3.9506420572916654,
"spacegroup": 14
}
]
}