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{
"id": "oqmd-33796",
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"structure_string": "Mg12 B28 Cl4 O52\n1.0\n8.519684 0.000000 0.000000\n0.000000 8.520875 0.000000\n0.000000 0.000000 12.061337\nB Cl Mg O\n28 4 12 52\ndirect\n0.002244 0.003227 0.001170 B\n0.502244 0.996773 0.001170 B\n0.001639 0.497846 0.001754 B\n0.501639 0.502154 0.001754 B\n0.594205 0.250005 0.074247 B\n0.094205 0.749995 0.074247 B\n0.953715 0.250734 0.101606 B\n0.453715 0.749266 0.101606 B\n0.756215 0.252620 0.248968 B\n0.256215 0.747380 0.248968 B\n0.752478 0.096543 0.421023 B\n0.252478 0.903457 0.421023 B\n0.752582 0.403817 0.421501 B\n0.252582 0.596183 0.421501 B\n0.497756 0.003227 0.501170 B\n0.997756 0.996773 0.501170 B\n0.498361 0.497846 0.501754 B\n0.998361 0.502154 0.501754 B\n0.905795 0.250005 0.574247 B\n0.405795 0.749995 0.574247 B\n0.546285 0.250734 0.601606 B\n0.046285 0.749266 0.601606 B\n0.743785 0.252620 0.748968 B\n0.243785 0.747380 0.748968 B\n0.747522 0.096543 0.921023 B\n0.247522 0.903457 0.921023 B\n0.747418 0.403817 0.921501 B\n0.247418 0.596183 0.921501 B\n0.274368 0.249663 0.262701 Cl\n0.774368 0.750337 0.262701 Cl\n0.225632 0.249663 0.762701 Cl\n0.725632 0.750337 0.762701 Cl\n0.482760 0.030554 0.251528 Mg\n0.982760 0.969446 0.251528 Mg\n0.483260 0.468897 0.254087 Mg\n0.983260 0.531103 0.254087 Mg\n0.241776 0.248760 0.475257 Mg\n0.741776 0.751240 0.475257 Mg\n0.017240 0.030554 0.751528 Mg\n0.517240 0.969446 0.751528 Mg\n0.016740 0.468897 0.754087 Mg\n0.516740 0.531103 0.754087 Mg\n0.258224 0.248760 0.975257 Mg\n0.758224 0.751240 0.975257 Mg\n0.465801 0.336168 0.022186 O\n0.965801 0.663832 0.022186 O\n0.043303 0.171144 0.025074 O\n0.543303 0.828856 0.025074 O\n0.550109 0.089673 0.097119 O\n0.050109 0.910327 0.097119 O\n0.961543 0.411847 0.106558 O\n0.461543 0.588153 0.106558 O\n0.639993 0.326907 0.176519 O\n0.139993 0.673093 0.176519 O\n0.882893 0.168547 0.186396 O\n0.382893 0.831453 0.186396 O\n0.829610 0.374752 0.316036 O\n0.329610 0.625248 0.316036 O\n0.675359 0.134886 0.317258 O\n0.175359 0.865114 0.317258 O\n0.911372 0.040413 0.401105 O\n0.411372 0.959587 0.401105 O\n0.588035 0.442612 0.405260 O\n0.088035 0.557388 0.405260 O\n0.331393 0.471405 0.480477 O\n0.831393 0.528595 0.480477 O\n0.165149 0.021027 0.481910 O\n0.665149 0.978973 0.481910 O\n0.766314 0.249717 0.491059 O\n0.266314 0.750283 0.491059 O\n0.034199 0.336168 0.522186 O\n0.534199 0.663832 0.522186 O\n0.456697 0.171144 0.525074 O\n0.956697 0.828856 0.525074 O\n0.949891 0.089673 0.597119 O\n0.449891 0.910327 0.597119 O\n0.538457 0.411847 0.606558 O\n0.038457 0.588153 0.606558 O\n0.860007 0.326907 0.676519 O\n0.360007 0.673093 0.676519 O\n0.617107 0.168547 0.686396 O\n0.117107 0.831453 0.686396 O\n0.670390 0.374752 0.816036 O\n0.170390 0.625248 0.816036 O\n0.824641 0.134886 0.817258 O\n0.324641 0.865114 0.817258 O\n0.588628 0.040413 0.901105 O\n0.088628 0.959587 0.901105 O\n0.911965 0.442612 0.905260 O\n0.411965 0.557388 0.905260 O\n0.168607 0.471405 0.980477 O\n0.668607 0.528595 0.980477 O\n0.334851 0.021027 0.981910 O\n0.834851 0.978973 0.981910 O\n0.733686 0.249717 0.991059 O\n0.233686 0.750283 0.991059 O\n",
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"elements": [
"B",
"Cl",
"Mg",
"O"
],
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"density": 2.9739470672494086,
"density_atomic": 0.10963976596886792,
"volume": 875.5947183183434,
"volume_molar": 5.492661085860015,
"formula_full": "Mg12 B28 Cl4 O52",
"formula_reduced": "Mg3B7ClO13",
"formula_anonymous": "AB3C7D13",
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"spacegroup": 29
},
{
"id": "oqmd-22812",
"created_at": "2022-09-04T14:49:17.673492Z",
"updated_at": "2022-09-04T14:49:17.673517Z",
"structure_string": "K32 Li8 I8 O48\n1.0\n12.716773 0.000000 0.000000\n0.000000 9.876071 0.000000\n0.000000 0.000000 10.678318\nI K Li O\n8 32 8 48\ndirect\n0.392335 0.046507 0.238926 I\n0.107665 0.546507 0.238926 I\n0.892334 0.046507 0.261074 I\n0.607665 0.546507 0.261074 I\n0.392335 0.453491 0.738926 I\n0.107665 0.953492 0.738926 I\n0.892334 0.453491 0.761074 I\n0.607665 0.953492 0.761074 I\n0.073904 0.157131 0.026411 K\n0.426096 0.657132 0.026411 K\n0.890400 0.441295 0.066820 K\n0.609601 0.941293 0.066820 K\n0.314578 0.370057 0.083255 K\n0.185420 0.870058 0.083255 K\n0.685044 0.206985 0.182375 K\n0.814955 0.706985 0.182375 K\n0.185044 0.206985 0.317624 K\n0.314955 0.706985 0.317624 K\n0.814579 0.370057 0.416744 K\n0.685421 0.870058 0.416744 K\n0.390400 0.441295 0.433181 K\n0.109600 0.941293 0.433181 K\n0.573904 0.157131 0.473591 K\n0.926096 0.657132 0.473591 K\n0.073904 0.342869 0.526410 K\n0.426096 0.842869 0.526410 K\n0.890400 0.058705 0.566819 K\n0.609601 0.558705 0.566819 K\n0.314578 0.129943 0.583255 K\n0.185420 0.629944 0.583255 K\n0.685044 0.293015 0.682375 K\n0.814955 0.793016 0.682375 K\n0.185044 0.293015 0.817624 K\n0.314955 0.793016 0.817624 K\n0.814579 0.129943 0.916746 K\n0.685421 0.629944 0.916746 K\n0.390400 0.058705 0.933181 K\n0.109600 0.558705 0.933181 K\n0.573904 0.342869 0.973591 K\n0.926096 0.842869 0.973591 K\n0.990162 0.301484 0.248494 Li\n0.509838 0.801485 0.248494 Li\n0.490162 0.301484 0.251507 Li\n0.009838 0.801485 0.251507 Li\n0.990162 0.198516 0.748493 Li\n0.509838 0.698516 0.748493 Li\n0.490162 0.198516 0.751506 Li\n0.009838 0.698516 0.751506 Li\n0.487087 0.149382 0.136355 O\n0.012914 0.649383 0.136355 O\n0.279962 0.108079 0.137053 O\n0.220037 0.608079 0.137053 O\n0.099809 0.384983 0.139553 O\n0.400190 0.884984 0.139553 O\n0.701628 0.464957 0.147390 O\n0.798372 0.964957 0.147390 O\n0.890260 0.202380 0.154777 O\n0.609740 0.702381 0.154777 O\n0.488453 0.472734 0.174228 O\n0.011548 0.972734 0.174228 O\n0.988453 0.472734 0.325773 O\n0.511548 0.972734 0.325773 O\n0.390260 0.202380 0.345223 O\n0.109740 0.702381 0.345223 O\n0.201628 0.464957 0.352610 O\n0.298372 0.964957 0.352610 O\n0.599809 0.384983 0.360447 O\n0.900190 0.884984 0.360447 O\n0.779962 0.108079 0.362946 O\n0.720037 0.608079 0.362946 O\n0.987087 0.149382 0.363645 O\n0.512914 0.649383 0.363645 O\n0.487087 0.350617 0.636355 O\n0.012914 0.850617 0.636355 O\n0.279962 0.391921 0.637054 O\n0.220037 0.891921 0.637054 O\n0.099809 0.115017 0.639553 O\n0.400190 0.615017 0.639553 O\n0.701628 0.035043 0.647390 O\n0.798372 0.535044 0.647390 O\n0.890260 0.297620 0.654777 O\n0.609740 0.797621 0.654777 O\n0.488453 0.027266 0.674227 O\n0.011548 0.527266 0.674227 O\n0.988453 0.027266 0.825772 O\n0.511548 0.527266 0.825772 O\n0.390260 0.297620 0.845222 O\n0.109740 0.797621 0.845222 O\n0.201628 0.035043 0.852609 O\n0.298372 0.535044 0.852609 O\n0.599809 0.115017 0.860447 O\n0.900190 0.615017 0.860447 O\n0.779962 0.391921 0.862946 O\n0.720037 0.891921 0.862946 O\n0.987087 0.350617 0.863645 O\n0.512914 0.850617 0.863645 O\n",
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"volume": 1341.1086771266591,
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{
"id": "oqmd-2901",
"created_at": "2022-09-04T14:49:16.174326Z",
"updated_at": "2022-09-04T14:49:16.174353Z",
"structure_string": "Li8 H32 S8 N8 O40\n1.0\n17.469028 0.000000 0.000000\n0.000000 6.781516 0.000000\n0.000000 0.000000 6.360587\nH Li N O S\n32 8 8 40 8\ndirect\n0.912804 0.346147 0.038562 H\n0.587195 0.846147 0.038562 H\n0.056675 0.378775 0.124424 H\n0.443325 0.878775 0.124424 H\n0.988592 0.016821 0.191102 H\n0.511407 0.516821 0.191102 H\n0.890347 0.027832 0.212325 H\n0.609653 0.527830 0.212325 H\n0.390347 0.027832 0.287675 H\n0.109653 0.527830 0.287675 H\n0.488593 0.016821 0.308898 H\n0.011407 0.516821 0.308898 H\n0.556675 0.378775 0.375575 H\n0.943325 0.878775 0.375575 H\n0.412804 0.346147 0.461439 H\n0.087195 0.846147 0.461439 H\n0.912804 0.153854 0.538564 H\n0.587195 0.653854 0.538564 H\n0.056675 0.121224 0.624424 H\n0.443325 0.621224 0.624424 H\n0.988592 0.483178 0.691103 H\n0.511407 0.983178 0.691103 H\n0.890347 0.472169 0.712326 H\n0.609653 0.972168 0.712326 H\n0.390347 0.472169 0.787676 H\n0.109653 0.972168 0.787676 H\n0.488593 0.483178 0.808897 H\n0.011407 0.983178 0.808897 H\n0.556675 0.121224 0.875576 H\n0.943325 0.621224 0.875576 H\n0.412804 0.153854 0.961438 H\n0.087195 0.653854 0.961438 H\n0.758847 0.281871 0.073201 Li\n0.741152 0.781871 0.073201 Li\n0.258848 0.281871 0.426800 Li\n0.241153 0.781871 0.426800 Li\n0.758847 0.218130 0.573200 Li\n0.741152 0.718129 0.573200 Li\n0.258848 0.218130 0.926800 Li\n0.241153 0.718129 0.926800 Li\n0.442137 0.013162 0.205437 N\n0.057863 0.513163 0.205437 N\n0.942137 0.013162 0.294562 N\n0.557863 0.513163 0.294562 N\n0.442137 0.486837 0.705438 N\n0.057863 0.986837 0.705438 N\n0.942137 0.486837 0.794562 N\n0.557863 0.986837 0.794562 N\n0.818466 0.050344 0.030552 O\n0.681534 0.550344 0.030552 O\n0.454089 0.176034 0.071176 O\n0.045910 0.676033 0.071176 O\n0.072185 0.120738 0.110612 O\n0.427815 0.620739 0.110612 O\n0.844809 0.434813 0.155075 O\n0.655190 0.934812 0.155075 O\n0.200088 0.235282 0.182927 O\n0.299912 0.735282 0.182927 O\n0.700088 0.235282 0.317073 O\n0.799912 0.735282 0.317073 O\n0.344809 0.434813 0.344926 O\n0.155190 0.934812 0.344926 O\n0.572185 0.120738 0.389387 O\n0.927815 0.620739 0.389387 O\n0.954090 0.176034 0.428824 O\n0.545911 0.676033 0.428824 O\n0.318466 0.050344 0.469447 O\n0.181533 0.550344 0.469447 O\n0.818466 0.449655 0.530553 O\n0.681534 0.949656 0.530553 O\n0.454089 0.323966 0.571177 O\n0.045910 0.823966 0.571177 O\n0.072185 0.379260 0.610612 O\n0.427815 0.879262 0.610612 O\n0.844809 0.065189 0.655075 O\n0.655190 0.565188 0.655075 O\n0.200088 0.264717 0.682926 O\n0.299912 0.764718 0.682926 O\n0.700088 0.264717 0.817072 O\n0.799912 0.764718 0.817072 O\n0.344809 0.065189 0.844925 O\n0.155190 0.565188 0.844925 O\n0.572185 0.379260 0.889388 O\n0.927815 0.879262 0.889388 O\n0.954090 0.323966 0.928825 O\n0.545911 0.823966 0.928825 O\n0.318466 0.449655 0.969447 O\n0.181533 0.949656 0.969447 O\n0.151391 0.059084 0.153730 S\n0.348609 0.559084 0.153730 S\n0.651391 0.059084 0.346270 S\n0.848609 0.559084 0.346270 S\n0.151391 0.440916 0.653731 S\n0.348609 0.940916 0.653731 S\n0.651391 0.440916 0.846269 S\n0.848609 0.940916 0.846269 S\n",
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},
{
"id": "oqmd-21219",
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"structure_string": "Si12 H62 C20 N2\n1.0\n8.878430 -3.659750 0.000000\n8.878430 3.659750 0.000000\n-4.694864 0.000000 15.528094\nC H N Si\n20 62 2 12\ndirect\n0.758483 0.227288 0.063564 C\n0.168965 0.554202 0.086110 C\n0.712085 0.868366 0.092510 C\n0.450525 0.740127 0.171584 C\n0.192251 0.190475 0.171671 C\n0.809525 0.807749 0.328329 C\n0.259873 0.549475 0.328416 C\n0.131634 0.287915 0.407490 C\n0.445799 0.831035 0.413890 C\n0.772712 0.241517 0.436436 C\n0.227288 0.758483 0.563564 C\n0.554202 0.168965 0.586109 C\n0.868366 0.712085 0.592509 C\n0.740127 0.450525 0.671584 C\n0.190475 0.192251 0.671671 C\n0.807749 0.809525 0.828329 C\n0.549475 0.259873 0.828416 C\n0.287915 0.131634 0.907491 C\n0.831035 0.445798 0.913891 C\n0.241517 0.772712 0.936436 C\n0.830499 0.140138 0.004268 H\n0.152026 0.571022 0.018670 H\n0.685095 0.884346 0.023900 H\n0.611550 0.276166 0.051801 H\n0.735392 0.360306 0.075522 H\n0.177288 0.434021 0.086121 H\n0.710842 0.757170 0.097236 H\n0.187504 0.171279 0.101260 H\n0.451069 0.711748 0.101354 H\n0.311825 0.506644 0.116850 H\n0.586617 0.011756 0.124028 H\n0.055363 0.342874 0.190533 H\n0.464926 0.629038 0.191145 H\n0.318874 0.175801 0.201115 H\n0.582982 0.714925 0.201539 H\n0.651472 0.348528 0.250000 H\n0.285075 0.417018 0.298461 H\n0.824199 0.681126 0.298885 H\n0.370962 0.535074 0.308855 H\n0.657126 0.944637 0.309467 H\n0.988244 0.413383 0.375972 H\n0.493356 0.688176 0.383150 H\n0.288252 0.548931 0.398646 H\n0.828721 0.812496 0.398740 H\n0.242830 0.289158 0.402764 H\n0.565979 0.822712 0.413879 H\n0.639694 0.264608 0.424478 H\n0.723833 0.388450 0.448199 H\n0.115654 0.314905 0.476100 H\n0.428978 0.847974 0.481330 H\n0.859862 0.169501 0.495732 H\n0.140138 0.830499 0.504268 H\n0.571022 0.152026 0.518670 H\n0.884346 0.685095 0.523899 H\n0.276166 0.611550 0.551801 H\n0.360306 0.735392 0.575522 H\n0.434021 0.177288 0.586121 H\n0.757170 0.710842 0.597236 H\n0.171279 0.187504 0.601261 H\n0.711748 0.451069 0.601354 H\n0.506644 0.311825 0.616850 H\n0.011756 0.586618 0.624028 H\n0.342874 0.055363 0.690533 H\n0.629038 0.464926 0.691145 H\n0.175801 0.318873 0.701115 H\n0.714926 0.582982 0.701539 H\n0.348528 0.651472 0.750000 H\n0.417018 0.285074 0.798461 H\n0.681126 0.824199 0.798885 H\n0.535074 0.370962 0.808855 H\n0.944638 0.657126 0.809467 H\n0.413383 0.988245 0.875972 H\n0.688176 0.493356 0.883150 H\n0.548931 0.288252 0.898646 H\n0.812495 0.828720 0.898739 H\n0.289159 0.242830 0.902764 H\n0.822712 0.565979 0.913879 H\n0.264608 0.639694 0.924478 H\n0.388450 0.723833 0.948199 H\n0.314905 0.115654 0.976100 H\n0.847974 0.428978 0.981330 H\n0.169501 0.859863 0.995732 H\n0.790517 0.209483 0.250000 N\n0.209483 0.790517 0.750000 N\n0.955205 0.795606 0.144216 Si\n0.915216 0.072560 0.156731 Si\n0.214642 0.000529 0.205887 Si\n0.999471 0.785358 0.294113 Si\n0.927440 0.084784 0.343268 Si\n0.204394 0.044795 0.355784 Si\n0.795607 0.955205 0.644216 Si\n0.072560 0.915216 0.656732 Si\n0.000528 0.214641 0.705886 Si\n0.785358 0.999471 0.794114 Si\n0.084784 0.927440 0.843268 Si\n0.044795 0.204394 0.855784 Si\n",
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"elements": [
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{
"id": "oqmd-683681",
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