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{
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"results": [
{
"id": "mp-1196706",
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"structure_string": "Sb2 H4 C2 S2 O6 F18\n1.0\n7.660222 0.000000 0.000000\n0.717662 7.973355 0.000000\n2.622332 3.159291 8.321148\nSb H C S O F\n2 4 2 2 6 18\ndirect\n0.630706 0.898582 0.748914 Sb\n0.369294 0.101418 0.251086 Sb\n0.717414 0.264293 0.474122 H\n0.282586 0.735707 0.525878 H\n0.593900 0.682724 0.129992 H\n0.406100 0.317276 0.870008 H\n0.966274 0.674792 0.224839 C\n0.033726 0.325208 0.775161 C\n0.780120 0.515102 0.254032 S\n0.219880 0.484898 0.745968 S\n0.612422 0.635113 0.244301 O\n0.387578 0.364887 0.755699 O\n0.748950 0.406391 0.430304 O\n0.251050 0.593609 0.569696 O\n0.831318 0.427409 0.140543 O\n0.168682 0.572591 0.859457 O\n0.923195 0.741090 0.343394 F\n0.076805 0.258910 0.656606 F\n0.982488 0.806113 0.082189 F\n0.017512 0.193887 0.917811 F\n0.119272 0.580000 0.226859 F\n0.880728 0.420000 0.773141 F\n0.582836 0.717242 0.965208 F\n0.417164 0.282758 0.034792 F\n0.381349 0.960139 0.784587 F\n0.618651 0.039861 0.215413 F\n0.879405 0.833855 0.704882 F\n0.120595 0.166145 0.295118 F\n0.580391 0.731555 0.662731 F\n0.419609 0.268445 0.337269 F\n0.682674 0.072183 0.827976 F\n0.317326 0.927817 0.172024 F\n0.684240 0.090277 0.533142 F\n0.315760 0.909723 0.466858 F\n",
"nsites": 34,
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"elements": [
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"H",
"C",
"S",
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],
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"density": 2.52778195981526,
"density_atomic": 0.06689801226478763,
"volume": 508.236326446073,
"volume_molar": 9.001972638834005,
"formula_full": "Sb2 H4 C2 S2 O6 F18",
"formula_reduced": "SbH2CS(OF3)3",
"formula_anonymous": "ABCD2E3F9",
"energy": -181.59234612,
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"updated_at": "2021-11-28T01:37:26.288000Z",
"spacegroup": 2
},
{
"id": "mp-695900",
"created_at": "2022-09-04T14:42:21.413291Z",
"structure_string": "Sb4 H4 C4 S4 O12 F32\n1.0\n9.708550 0.000000 0.000000\n0.000000 8.843897 0.000000\n0.000000 3.562524 10.225426\nSb H C S O F\n4 4 4 4 12 32\ndirect\n0.671729 0.741321 0.919772 Sb\n0.171729 0.258679 0.580228 Sb\n0.328271 0.258679 0.080228 Sb\n0.828271 0.741321 0.419772 Sb\n0.003322 0.434129 0.786017 H\n0.503322 0.565871 0.713983 H\n0.996678 0.565871 0.213983 H\n0.496678 0.434129 0.286017 H\n0.837061 0.201903 0.014329 C\n0.337061 0.798097 0.485671 C\n0.162939 0.798097 0.985671 C\n0.662939 0.201903 0.514329 C\n0.810072 0.408022 0.888533 S\n0.310072 0.591978 0.611467 S\n0.189928 0.591978 0.111467 S\n0.689928 0.408022 0.388533 S\n0.958987 0.471166 0.855227 O\n0.458987 0.528834 0.644773 O\n0.041013 0.528834 0.144773 O\n0.541013 0.471166 0.355227 O\n0.753064 0.499770 0.969332 O\n0.253064 0.500230 0.530668 O\n0.246936 0.500230 0.030668 O\n0.746936 0.499770 0.469332 O\n0.732633 0.396585 0.779779 O\n0.232633 0.603415 0.720221 O\n0.267367 0.603415 0.220221 O\n0.767367 0.396585 0.279779 O\n0.801551 0.797315 0.780975 F\n0.301551 0.202685 0.719025 F\n0.198449 0.202685 0.219025 F\n0.698449 0.797315 0.280975 F\n0.807886 0.764051 0.038350 F\n0.307886 0.235949 0.461650 F\n0.192114 0.235949 0.961650 F\n0.692114 0.764051 0.538350 F\n0.599643 0.950511 0.878276 F\n0.099643 0.049489 0.621724 F\n0.400357 0.049489 0.121724 F\n0.900357 0.950511 0.378276 F\n0.547648 0.648724 0.060027 F\n0.047648 0.351276 0.439973 F\n0.452352 0.351276 0.939973 F\n0.952352 0.648724 0.560027 F\n0.542610 0.683668 0.805611 F\n0.042610 0.316332 0.694389 F\n0.457390 0.316332 0.194389 F\n0.957390 0.683668 0.305611 F\n0.717659 0.148456 0.073947 F\n0.217659 0.851544 0.426053 F\n0.282341 0.851544 0.926053 F\n0.782341 0.148456 0.573947 F\n0.881127 0.108627 0.946387 F\n0.381127 0.891373 0.553613 F\n0.118873 0.891373 0.053613 F\n0.618873 0.108627 0.446387 F\n0.931651 0.209543 0.101519 F\n0.431651 0.790457 0.398481 F\n0.068349 0.790457 0.898481 F\n0.568349 0.209543 0.601519 F\n",
"nsites": 60,
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"elements": [
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"H",
"C",
"S",
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"F"
],
"chemical_system": "C-F-H-O-S-Sb",
"density": 2.7751941455248397,
"density_atomic": 0.06833949932150916,
"volume": 877.9695578061633,
"volume_molar": 8.812093766839453,
"formula_full": "Sb4 H4 C4 S4 O12 F32",
"formula_reduced": "SbHCSO3F8",
"formula_anonymous": "ABCDE3F8",
"energy": -326.64818836,
"energy_per_atom": -5.444136472666667,
"energy_above_hull": null,
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"energy_uncorrected": -303.62018836,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.330000Z",
"spacegroup": 14
},
{
"id": "mp-555612",
"created_at": "2022-09-04T14:47:24.682604Z",
"structure_string": "Sb8 Ir2 C10 Cl2 O10 F44\n1.0\n12.831144 0.000000 0.000000\n0.000000 9.888489 0.000000\n0.000000 3.074675 10.332344\nSb Ir C Cl O F\n8 2 10 2 10 44\ndirect\n0.622193 0.259091 0.967656 Sb\n0.366833 0.241200 0.508432 Sb\n0.866833 0.758800 0.491568 Sb\n0.682463 0.831447 0.769411 Sb\n0.182463 0.168553 0.230589 Sb\n0.122193 0.740909 0.032344 Sb\n0.282916 0.651644 0.744115 Sb\n0.782916 0.348356 0.255885 Sb\n0.488873 0.741451 0.246227 Ir\n0.988873 0.258549 0.753773 Ir\n0.965939 0.415206 0.831785 C\n0.136555 0.230729 0.817851 C\n0.465939 0.584794 0.168215 C\n0.344471 0.730781 0.320158 C\n0.439419 0.884639 0.084717 C\n0.636555 0.769271 0.182149 C\n0.939419 0.115361 0.915283 C\n0.844471 0.269219 0.679842 C\n0.040040 0.386129 0.584578 C\n0.540040 0.613871 0.415422 C\n0.012342 0.072063 0.659085 Cl\n0.512342 0.927937 0.340915 Cl\n0.567668 0.544123 0.512344 O\n0.454170 0.497277 0.120420 O\n0.764909 0.270054 0.634011 O\n0.264909 0.729946 0.365989 O\n0.719934 0.785672 0.146425 O\n0.412081 0.966956 0.994318 O\n0.067668 0.455877 0.487656 O\n0.954170 0.502723 0.879580 O\n0.912081 0.033044 0.005682 O\n0.219934 0.214328 0.853575 O\n0.774661 0.957054 0.822242 F\n0.491099 0.239232 0.413545 F\n0.262903 0.701608 0.097412 F\n0.762903 0.298392 0.902588 F\n0.085139 0.550751 0.110120 F\n0.170184 0.922611 0.933516 F\n0.729876 0.751843 0.423010 F\n0.670184 0.077389 0.066484 F\n0.218256 0.812589 0.632956 F\n0.928464 0.684748 0.365480 F\n0.381423 0.050285 0.605031 F\n0.229876 0.248157 0.576990 F\n0.104548 0.287425 0.306051 F\n0.718256 0.187411 0.367044 F\n0.604548 0.712575 0.693949 F\n0.585139 0.449249 0.889880 F\n0.870777 0.236327 0.183569 F\n0.881423 0.949715 0.394969 F\n0.992286 0.779303 0.945527 F\n0.794983 0.837424 0.627252 F\n0.375276 0.632170 0.612202 F\n0.621955 0.991295 0.651268 F\n0.260151 0.324045 0.129631 F\n0.670933 0.330763 0.120068 F\n0.492286 0.220697 0.054473 F\n0.875276 0.367830 0.387798 F\n0.176839 0.533647 0.700944 F\n0.842784 0.571424 0.605434 F\n0.083428 0.806988 0.173903 F\n0.121955 0.008705 0.348732 F\n0.294983 0.162576 0.372748 F\n0.583428 0.193012 0.826097 F\n0.760151 0.675955 0.870369 F\n0.829907 0.512084 0.129501 F\n0.587801 0.820875 0.909703 F\n0.991099 0.760768 0.586455 F\n0.274661 0.042946 0.177758 F\n0.342784 0.428576 0.394566 F\n0.370777 0.763673 0.816431 F\n0.428464 0.315252 0.634520 F\n0.170933 0.669237 0.879932 F\n0.676839 0.466353 0.299056 F\n0.087801 0.179125 0.090297 F\n0.329907 0.487916 0.870499 F\n",
"nsites": 76,
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"elements": [
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"Ir",
"C",
"Cl",
"O",
"F"
],
"chemical_system": "C-Cl-F-Ir-O-Sb",
"density": 3.2241825553085355,
"density_atomic": 0.05797215191956603,
"volume": 1310.9742778816778,
"volume_molar": 10.387988992293183,
"formula_full": "Sb8 Ir2 C10 Cl2 O10 F44",
"formula_reduced": "Sb4IrC5ClO5F22",
"formula_anonymous": "ABC4D5E5F22",
"energy": -441.78125962,
"energy_per_atom": -5.812911310789474,
"energy_above_hull": null,
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"energy_uncorrected": -413.35525962,
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"updated_at": "2021-11-28T01:38:07.174000Z",
"spacegroup": 4
},
{
"id": "mp-698522",
"created_at": "2022-09-04T14:40:21.361125Z",
"structure_string": "Sb6 P4 H12 C4 N2 O18\n1.0\n-6.984211 0.000000 0.000000\n-0.223051 -9.610802 0.000000\n1.337793 3.013372 9.769383\nSb P H C N O\n6 4 12 4 2 18\ndirect\n0.929941 0.751530 0.174266 Sb\n0.070059 0.248470 0.825734 Sb\n0.190083 0.053664 0.175317 Sb\n0.809917 0.946336 0.824683 Sb\n0.811906 0.700873 0.474026 Sb\n0.188094 0.299127 0.525974 Sb\n0.457266 0.723108 0.226451 P\n0.542734 0.276892 0.773549 P\n0.879933 0.330899 0.253886 P\n0.120067 0.669101 0.746114 P\n0.511086 0.535333 0.852899 H\n0.488914 0.464667 0.147101 H\n0.692353 0.473192 0.961567 H\n0.307647 0.526808 0.038433 H\n0.741617 0.485157 0.799139 H\n0.258383 0.514843 0.200861 H\n0.449418 0.727550 0.738416 H\n0.550582 0.272450 0.261584 H\n0.311514 0.885300 0.808075 H\n0.688486 0.114700 0.191925 H\n0.399377 0.771407 0.912778 H\n0.600623 0.228593 0.087222 H\n0.630333 0.460409 0.855662 C\n0.369667 0.539591 0.144338 C\n0.342695 0.772809 0.808556 C\n0.657305 0.227191 0.191444 C\n0.284519 0.939199 0.555939 N\n0.715481 0.060801 0.444061 N\n0.718198 0.177714 0.781996 O\n0.281802 0.822286 0.218004 O\n0.531138 0.731600 0.378218 O\n0.468862 0.268400 0.621782 O\n0.380536 0.238514 0.847726 O\n0.619464 0.761486 0.152274 O\n0.855849 0.489114 0.248775 O\n0.144151 0.510886 0.751225 O\n0.072822 0.669785 0.593384 O\n0.927178 0.330215 0.406616 O\n0.962585 0.749502 0.834839 O\n0.037415 0.250498 0.165161 O\n0.060789 0.043244 0.831747 O\n0.939211 0.956756 0.168253 O\n0.947889 0.804727 0.377318 O\n0.052111 0.195273 0.622682 O\n0.740747 0.862503 0.625648 O\n0.259253 0.137497 0.374352 O\n",
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"elements": [
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"P",
"H",
"C",
"N",
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],
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"formula_full": "Sb6 P4 H12 C4 N2 O18",
"formula_reduced": "Sb3P2H6C2NO9",
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"energy": -279.37547691,
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"updated_at": "2021-11-28T01:34:50.570000Z",
"spacegroup": 2
},
{
"id": "mp-650524",
"created_at": "2022-09-04T14:43:15.743616Z",
"structure_string": "Sb12 S8 Xe4 N4 O16 F72\n1.0\n10.836382 0.000000 0.000000\n0.000000 10.511351 0.000000\n0.000000 5.806313 17.605110\nSb S Xe N O F\n12 8 4 4 16 72\ndirect\n0.739325 0.086497 0.459738 Sb\n0.289215 0.360527 0.612537 Sb\n0.710785 0.639473 0.387463 Sb\n0.260675 0.913503 0.540262 Sb\n0.210785 0.360527 0.112537 Sb\n0.425136 0.033472 0.194848 Sb\n0.925136 0.966528 0.305152 Sb\n0.574864 0.966528 0.805152 Sb\n0.239325 0.913503 0.040262 Sb\n0.789215 0.639473 0.887463 Sb\n0.760675 0.086497 0.959738 Sb\n0.074864 0.033472 0.694848 Sb\n0.745865 0.393354 0.663673 S\n0.364684 0.341738 0.345751 S\n0.754135 0.393354 0.163673 S\n0.245865 0.606646 0.836327 S\n0.254135 0.606646 0.336327 S\n0.635316 0.658262 0.654249 S\n0.135316 0.341738 0.845751 S\n0.864684 0.658262 0.154249 S\n0.069995 0.333703 0.382261 Xe\n0.569995 0.666297 0.117739 Xe\n0.930005 0.666297 0.617739 Xe\n0.430005 0.333703 0.882261 Xe\n0.741288 0.564402 0.147245 N\n0.758712 0.564402 0.647245 N\n0.258712 0.435598 0.852755 N\n0.241288 0.435598 0.352755 N\n0.058053 0.425847 0.787945 O\n0.271532 0.676189 0.759148 O\n0.140248 0.623811 0.877882 O\n0.228468 0.676189 0.259148 O\n0.359752 0.623811 0.377882 O\n0.558053 0.574153 0.712055 O\n0.728468 0.323811 0.240852 O\n0.441947 0.425847 0.287945 O\n0.771532 0.323811 0.740852 O\n0.859752 0.376189 0.122118 O\n0.678151 0.786351 0.652548 O\n0.640248 0.376189 0.622118 O\n0.178151 0.213649 0.847452 O\n0.321849 0.213649 0.347452 O\n0.821849 0.786351 0.152548 O\n0.941947 0.574153 0.212055 O\n0.720332 0.683757 0.971398 F\n0.409300 0.224766 0.625333 F\n0.140904 0.796254 0.116187 F\n0.801062 0.161093 0.036694 F\n0.139982 0.033058 0.482408 F\n0.665163 0.619520 0.292385 F\n0.590700 0.775234 0.374667 F\n0.119336 0.507423 0.051743 F\n0.178294 0.198734 0.681419 F\n0.821706 0.801266 0.318581 F\n0.792711 0.011767 0.371523 F\n0.506271 0.877194 0.188861 F\n0.682560 0.051696 0.724728 F\n0.363438 0.620881 0.883718 F\n0.429893 0.327119 0.423524 F\n0.909300 0.775234 0.874667 F\n0.317440 0.948304 0.275272 F\n0.125089 0.783629 0.578257 F\n0.301062 0.838907 0.463306 F\n0.496528 0.864235 0.895837 F\n0.996528 0.135765 0.604163 F\n0.874911 0.216371 0.421743 F\n0.182560 0.948304 0.775272 F\n0.136562 0.620881 0.383718 F\n0.880664 0.492577 0.948257 F\n0.359096 0.796254 0.616187 F\n0.165163 0.380480 0.207615 F\n0.379877 0.050989 0.519207 F\n0.855610 0.536000 0.387069 F\n0.279668 0.316243 0.028602 F\n0.380664 0.507423 0.551743 F\n0.207289 0.988233 0.628477 F\n0.120123 0.050989 0.019207 F\n0.619336 0.492577 0.448257 F\n0.967578 0.088450 0.759292 F\n0.644390 0.536000 0.887069 F\n0.639982 0.966942 0.017592 F\n0.860018 0.966942 0.517592 F\n0.467578 0.911550 0.740708 F\n0.003472 0.864235 0.395837 F\n0.220332 0.316243 0.528602 F\n0.198938 0.838907 0.963306 F\n0.532422 0.088450 0.259292 F\n0.929893 0.672881 0.076476 F\n0.144390 0.464000 0.612931 F\n0.570107 0.672881 0.576476 F\n0.779668 0.683757 0.471398 F\n0.090700 0.224766 0.125333 F\n0.640904 0.203746 0.383813 F\n0.620123 0.949011 0.480793 F\n0.863438 0.379119 0.616282 F\n0.493729 0.122806 0.811139 F\n0.503472 0.135765 0.104163 F\n0.859096 0.203746 0.883813 F\n0.698938 0.161093 0.536694 F\n0.879877 0.949011 0.980793 F\n0.360018 0.033058 0.982408 F\n0.636562 0.379119 0.116282 F\n0.834837 0.619520 0.792385 F\n0.817440 0.051696 0.224728 F\n0.678294 0.801266 0.818581 F\n0.070107 0.327119 0.923524 F\n0.707289 0.011767 0.871523 F\n0.993729 0.877194 0.688861 F\n0.032422 0.911550 0.240708 F\n0.292711 0.988233 0.128477 F\n0.355610 0.464000 0.112931 F\n0.006271 0.122806 0.311139 F\n0.321706 0.198734 0.181419 F\n0.625089 0.216371 0.921743 F\n0.374911 0.783629 0.078257 F\n0.334837 0.380480 0.707615 F\n",
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"elements": [
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"F"
],
"chemical_system": "F-N-O-S-Sb-Xe",
"density": 3.24828540461598,
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"volume": 2005.3103146141284,
"volume_molar": 10.410569812143246,
"formula_full": "Sb12 S8 Xe4 N4 O16 F72",
"formula_reduced": "Sb3S2XeN(O2F9)2",
"formula_anonymous": "ABC2D3E4F18",
"energy": -572.6436927799999,
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{
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{
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"id": "mp-1203624",
"created_at": "2022-09-04T14:44:16.633660Z",
"structure_string": "Si4 B2 As2 H58 C18 N2\n1.0\n7.803896 5.483308 0.000000\n-7.803896 5.483308 0.000000\n0.000000 0.000000 11.821124\nSi B As H C N\n4 2 2 58 18 2\ndirect\n0.974248 0.214096 0.272088 Si\n0.214096 0.974248 0.272088 Si\n0.025752 0.785904 0.772088 Si\n0.785904 0.025752 0.772088 Si\n0.352205 0.352205 0.356256 B\n0.647795 0.647795 0.856256 B\n0.158799 0.158799 0.380895 As\n0.841201 0.841201 0.880895 As\n0.320182 0.450859 0.309269 H\n0.450859 0.320182 0.309269 H\n0.679818 0.549141 0.809269 H\n0.549141 0.679818 0.809269 H\n0.822356 0.371564 0.314241 H\n0.371564 0.822356 0.314241 H\n0.177644 0.628436 0.814241 H\n0.628436 0.177644 0.814241 H\n0.866290 0.294994 0.441863 H\n0.294994 0.866290 0.441863 H\n0.133710 0.705006 0.941863 H\n0.705006 0.133710 0.941863 H\n0.001460 0.452031 0.377282 H\n0.452031 0.001460 0.377282 H\n0.998540 0.547969 0.877282 H\n0.547969 0.998540 0.877282 H\n0.762395 0.981354 0.325585 H\n0.981354 0.762395 0.325585 H\n0.237605 0.018646 0.825585 H\n0.018646 0.237605 0.825585 H\n0.713500 0.084592 0.216351 H\n0.084592 0.713500 0.216351 H\n0.286500 0.915408 0.716351 H\n0.915408 0.286500 0.716351 H\n0.821537 0.970790 0.183248 H\n0.970790 0.821537 0.183248 H\n0.178463 0.029210 0.683248 H\n0.029210 0.178463 0.683248 H\n0.049348 0.221602 0.069037 H\n0.221602 0.049348 0.069037 H\n0.950652 0.778398 0.569037 H\n0.778398 0.950652 0.569037 H\n0.940348 0.337195 0.092878 H\n0.337195 0.940348 0.092878 H\n0.059652 0.662805 0.592878 H\n0.662805 0.059652 0.592878 H\n0.131357 0.400704 0.132907 H\n0.400704 0.131357 0.132907 H\n0.868643 0.599296 0.632907 H\n0.599296 0.868643 0.632907 H\n0.611001 0.611001 0.530859 H\n0.388999 0.388999 0.030859 H\n0.639884 0.525382 0.401658 H\n0.525382 0.639884 0.401658 H\n0.360116 0.474618 0.901658 H\n0.474618 0.360116 0.901658 H\n0.530427 0.382804 0.624398 H\n0.382804 0.530427 0.624398 H\n0.469573 0.617196 0.124398 H\n0.617196 0.469573 0.124398 H\n0.384662 0.224015 0.568504 H\n0.224015 0.384662 0.568504 H\n0.615338 0.775985 0.068504 H\n0.775985 0.615338 0.068504 H\n0.561680 0.292019 0.498493 H\n0.292019 0.561680 0.498493 H\n0.438320 0.707981 0.998493 H\n0.707981 0.438320 0.998493 H\n0.911288 0.346477 0.360444 C\n0.346477 0.911288 0.360444 C\n0.088712 0.653523 0.860444 C\n0.653523 0.088712 0.860444 C\n0.802537 0.045212 0.247781 C\n0.045212 0.802537 0.247781 C\n0.197463 0.954788 0.747781 C\n0.954788 0.197463 0.747781 C\n0.030153 0.302025 0.128331 C\n0.302025 0.030153 0.128331 C\n0.969847 0.697975 0.628331 C\n0.697975 0.969847 0.628331 C\n0.559828 0.559828 0.450751 C\n0.440172 0.440172 0.950751 C\n0.479106 0.324070 0.547071 C\n0.324070 0.479106 0.547071 C\n0.520894 0.675930 0.047071 C\n0.675930 0.520894 0.047071 C\n0.426552 0.426552 0.476878 N\n0.573448 0.573448 0.976878 N\n",
"nsites": 86,
"nelements": 6,
"elements": [
"Si",
"B",
"As",
"H",
"C",
"N"
],
"chemical_system": "As-B-C-H-N-Si",
"density": 0.9626197564726423,
"density_atomic": 0.08500717200936324,
"volume": 1011.6793438385106,
"volume_molar": 7.084273735558081,
"formula_full": "Si4 B2 As2 H58 C18 N2",
"formula_reduced": "Si2BAsH29C9N",
"formula_anonymous": "ABCD2E9F29",
"energy": -440.4374514999999,
"energy_per_atom": -5.121365715116278,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -439.7154514999999,
"band_gap": 3.354,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1968453,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.482000Z",
"spacegroup": 36
}
]
}