HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12194",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12192",
"results": [
{
"id": "mp-1199781",
"created_at": "2022-09-04T14:46:52.498335Z",
"structure_string": "Si96 H96 O144\n1.0\n-14.976877 0.000000 0.000000\n0.000000 0.000000 -15.805424\n0.000000 -21.235838 0.000000\nSi H O\n96 96 144\ndirect\n0.398977 0.663990 0.519767 Si\n0.898977 0.336010 0.980233 Si\n0.601023 0.836010 0.019767 Si\n0.101023 0.163990 0.480233 Si\n0.601023 0.336010 0.480233 Si\n0.101023 0.663990 0.019767 Si\n0.398977 0.163990 0.980233 Si\n0.898977 0.836010 0.519767 Si\n0.356911 0.715742 0.768560 Si\n0.856911 0.284258 0.731440 Si\n0.643089 0.784258 0.268560 Si\n0.143089 0.215742 0.231440 Si\n0.643089 0.284258 0.231440 Si\n0.143089 0.715742 0.268560 Si\n0.356911 0.215742 0.731440 Si\n0.856911 0.784258 0.768560 Si\n0.400427 0.523084 0.743005 Si\n0.900427 0.476916 0.756995 Si\n0.599573 0.976916 0.243005 Si\n0.099573 0.023084 0.256995 Si\n0.599573 0.476916 0.256995 Si\n0.099573 0.523084 0.243005 Si\n0.400427 0.023084 0.756995 Si\n0.900427 0.976916 0.743005 Si\n0.452166 0.498172 0.598000 Si\n0.952166 0.501828 0.902000 Si\n0.547834 0.001828 0.098000 Si\n0.047834 0.998172 0.402000 Si\n0.547834 0.501828 0.402000 Si\n0.047834 0.498172 0.098000 Si\n0.452166 0.998172 0.902000 Si\n0.952166 0.001828 0.598000 Si\n0.193898 0.478648 0.757559 Si\n0.693898 0.521352 0.742441 Si\n0.806102 0.021352 0.257559 Si\n0.306102 0.978648 0.242441 Si\n0.806102 0.521352 0.242441 Si\n0.306102 0.478648 0.257559 Si\n0.193898 0.978648 0.742441 Si\n0.693898 0.021352 0.757559 Si\n0.287274 0.400140 0.539118 Si\n0.787274 0.599860 0.960882 Si\n0.712726 0.099860 0.039118 Si\n0.212726 0.900140 0.460882 Si\n0.712726 0.599860 0.460882 Si\n0.212726 0.400140 0.039118 Si\n0.287274 0.900140 0.960882 Si\n0.787274 0.099860 0.539118 Si\n0.110673 0.746190 0.647129 Si\n0.610673 0.253810 0.852871 Si\n0.889327 0.753810 0.147129 Si\n0.389327 0.246190 0.352871 Si\n0.889327 0.253810 0.352871 Si\n0.389327 0.746190 0.147129 Si\n0.110673 0.246190 0.852871 Si\n0.610673 0.753810 0.647129 Si\n0.321474 0.781994 0.630577 Si\n0.821474 0.218006 0.869423 Si\n0.678526 0.718006 0.130577 Si\n0.178526 0.281994 0.369423 Si\n0.678526 0.218006 0.369423 Si\n0.178526 0.781994 0.130577 Si\n0.321474 0.281994 0.869423 Si\n0.821474 0.718006 0.630577 Si\n0.150806 0.675614 0.780656 Si\n0.650806 0.324386 0.719344 Si\n0.849194 0.824386 0.280656 Si\n0.349194 0.175614 0.219344 Si\n0.849194 0.324386 0.219344 Si\n0.349194 0.675614 0.280656 Si\n0.150806 0.175614 0.719344 Si\n0.650806 0.824386 0.780656 Si\n0.230908 0.567304 0.465265 Si\n0.730908 0.432696 0.034735 Si\n0.769092 0.932696 0.965265 Si\n0.269092 0.067304 0.534735 Si\n0.769092 0.432696 0.534735 Si\n0.269092 0.567304 0.965265 Si\n0.230908 0.067304 0.034735 Si\n0.730908 0.932696 0.465265 Si\n0.115524 0.416341 0.626560 Si\n0.615524 0.583659 0.873440 Si\n0.884476 0.083659 0.126560 Si\n0.384476 0.916341 0.373440 Si\n0.884476 0.583659 0.373440 Si\n0.384476 0.416341 0.126560 Si\n0.115524 0.916341 0.873440 Si\n0.615524 0.083659 0.626560 Si\n0.063447 0.590304 0.556596 Si\n0.563447 0.409696 0.943404 Si\n0.936553 0.909696 0.056596 Si\n0.436553 0.090304 0.443404 Si\n0.936553 0.409696 0.443404 Si\n0.436553 0.590304 0.056596 Si\n0.063447 0.090304 0.943404 Si\n0.563447 0.909696 0.556596 Si\n0.463811 0.703208 0.476567 H\n0.963811 0.296792 0.023433 H\n0.536189 0.796792 0.976567 H\n0.036189 0.203208 0.523433 H\n0.536189 0.296792 0.523433 H\n0.036189 0.703208 0.976567 H\n0.463811 0.203208 0.023433 H\n0.963811 0.796792 0.476567 H\n0.407467 0.769437 0.812878 H\n0.907467 0.230563 0.687122 H\n0.592533 0.730563 0.312878 H\n0.092533 0.269437 0.187122 H\n0.592533 0.230563 0.187122 H\n0.092533 0.769437 0.312878 H\n0.407467 0.269437 0.687122 H\n0.907467 0.730563 0.812878 H\n0.458615 0.470935 0.783114 H\n0.958615 0.529065 0.716886 H\n0.541385 0.029065 0.283114 H\n0.041385 0.970935 0.216886 H\n0.541385 0.529065 0.216886 H\n0.041385 0.470935 0.283114 H\n0.458615 0.970935 0.716886 H\n0.958615 0.029065 0.783114 H\n0.540850 0.459687 0.589990 H\n0.040850 0.540313 0.910010 H\n0.459150 0.040313 0.089990 H\n0.959150 0.959687 0.410010 H\n0.459150 0.540313 0.410010 H\n0.959150 0.459687 0.089990 H\n0.540850 0.959687 0.910010 H\n0.040850 0.040313 0.589990 H\n0.180249 0.430790 0.816081 H\n0.680249 0.569210 0.683919 H\n0.819751 0.069210 0.316081 H\n0.319751 0.930790 0.183919 H\n0.819751 0.569210 0.183919 H\n0.319751 0.430790 0.316081 H\n0.180249 0.930790 0.683919 H\n0.680249 0.069210 0.816081 H\n0.306245 0.319568 0.506727 H\n0.806245 0.680432 0.993273 H\n0.693755 0.180432 0.006727 H\n0.193755 0.819568 0.493273 H\n0.693755 0.680432 0.493273 H\n0.193755 0.319568 0.006727 H\n0.306245 0.819568 0.993273 H\n0.806245 0.180432 0.506727 H\n0.064214 0.826350 0.634587 H\n0.564214 0.173650 0.865413 H\n0.935786 0.673650 0.134587 H\n0.435786 0.326350 0.365413 H\n0.935786 0.173650 0.365413 H\n0.435786 0.826350 0.134587 H\n0.064214 0.326350 0.865413 H\n0.564214 0.673650 0.634587 H\n0.330882 0.874013 0.622299 H\n0.830882 0.125987 0.877701 H\n0.669118 0.625987 0.122299 H\n0.169118 0.374013 0.377701 H\n0.669118 0.125987 0.377701 H\n0.169118 0.874013 0.122299 H\n0.330882 0.374013 0.877701 H\n0.830882 0.625987 0.622299 H\n0.098790 0.690147 0.838565 H\n0.598790 0.309853 0.661435 H\n0.901210 0.809853 0.338565 H\n0.401210 0.190147 0.161435 H\n0.901210 0.309853 0.161435 H\n0.401210 0.690147 0.338565 H\n0.098790 0.190147 0.661435 H\n0.598790 0.809853 0.838565 H\n0.212596 0.567018 0.396993 H\n0.712596 0.432982 0.103007 H\n0.787404 0.932982 0.896993 H\n0.287404 0.067018 0.603007 H\n0.787404 0.432982 0.603007 H\n0.287404 0.567018 0.896993 H\n0.212596 0.067018 0.103007 H\n0.712596 0.932982 0.396993 H\n0.046297 0.350567 0.621790 H\n0.546297 0.649433 0.878210 H\n0.953703 0.149433 0.121790 H\n0.453703 0.850567 0.378210 H\n0.953703 0.649433 0.378210 H\n0.453703 0.350567 0.121790 H\n0.046297 0.850567 0.878210 H\n0.546297 0.149433 0.621790 H\n0.975299 0.588157 0.525984 H\n0.475299 0.411843 0.974016 H\n0.024701 0.911843 0.025984 H\n0.524701 0.088157 0.474016 H\n0.024701 0.411843 0.474016 H\n0.524701 0.588157 0.025984 H\n0.975299 0.088157 0.974016 H\n0.475299 0.911843 0.525984 H\n0.100239 0.721843 0.721709 O\n0.600239 0.278157 0.778291 O\n0.899761 0.778157 0.221709 O\n0.399761 0.221843 0.278291 O\n0.899761 0.278157 0.278291 O\n0.399761 0.721843 0.221709 O\n0.100239 0.221843 0.778291 O\n0.600239 0.778157 0.721709 O\n0.310998 0.634790 0.479552 O\n0.810998 0.365210 0.020448 O\n0.689002 0.865210 0.979552 O\n0.189002 0.134790 0.520448 O\n0.689002 0.365210 0.520448 O\n0.189002 0.634790 0.979552 O\n0.310998 0.134790 0.020448 O\n0.810998 0.865210 0.479552 O\n0.397218 0.619578 0.770622 O\n0.897218 0.380422 0.729378 O\n0.602782 0.880422 0.270622 O\n0.102782 0.119578 0.229378 O\n0.602782 0.380422 0.229378 O\n0.102782 0.619578 0.270622 O\n0.397218 0.119578 0.729378 O\n0.897218 0.880422 0.770622 O\n0.140750 0.431057 0.700625 O\n0.640750 0.568943 0.799375 O\n0.859250 0.068943 0.200625 O\n0.359250 0.931057 0.299375 O\n0.859250 0.568943 0.299375 O\n0.359250 0.431057 0.200625 O\n0.140750 0.931057 0.799375 O\n0.640750 0.068943 0.700625 O\n0.216251 0.756168 0.630100 O\n0.716251 0.243832 0.869900 O\n0.783749 0.743832 0.130100 O\n0.283749 0.256168 0.369900 O\n0.783749 0.243832 0.369900 O\n0.283749 0.756168 0.130100 O\n0.216251 0.256168 0.869900 O\n0.716251 0.743832 0.630100 O\n0.375763 0.429264 0.578440 O\n0.875763 0.570736 0.921560 O\n0.624237 0.070736 0.078440 O\n0.124237 0.929264 0.421560 O\n0.624237 0.570736 0.421560 O\n0.124237 0.429264 0.078440 O\n0.375763 0.929264 0.921560 O\n0.875763 0.070736 0.578440 O\n0.300473 0.481838 0.741858 O\n0.800473 0.518162 0.758142 O\n0.699527 0.018162 0.241858 O\n0.199527 0.981838 0.258142 O\n0.699527 0.518162 0.258142 O\n0.199527 0.481838 0.241858 O\n0.300473 0.981838 0.758142 O\n0.800473 0.018162 0.741858 O\n0.445372 0.581397 0.552642 O\n0.945372 0.418603 0.947358 O\n0.554628 0.918603 0.052642 O\n0.054628 0.081397 0.447358 O\n0.554628 0.418603 0.447358 O\n0.054628 0.581397 0.052642 O\n0.445372 0.081397 0.947358 O\n0.945372 0.918603 0.552642 O\n0.203685 0.386161 0.587243 O\n0.703685 0.613839 0.912757 O\n0.796315 0.113839 0.087243 O\n0.296315 0.886161 0.412757 O\n0.796315 0.613839 0.412757 O\n0.296315 0.386161 0.087243 O\n0.203685 0.886161 0.912757 O\n0.703685 0.113839 0.587243 O\n0.251505 0.714303 0.789361 O\n0.751505 0.285697 0.710639 O\n0.748495 0.785697 0.289361 O\n0.248495 0.214303 0.210639 O\n0.748495 0.285697 0.210639 O\n0.248495 0.714303 0.289361 O\n0.251505 0.214303 0.710639 O\n0.751505 0.785697 0.789361 O\n0.140417 0.596358 0.502236 O\n0.640417 0.403642 0.997764 O\n0.859583 0.903642 0.002236 O\n0.359583 0.096358 0.497764 O\n0.859583 0.403642 0.497764 O\n0.359583 0.596358 0.002236 O\n0.140417 0.096358 0.997764 O\n0.640417 0.903642 0.502236 O\n0.261434 0.472409 0.486975 O\n0.761434 0.527591 0.013025 O\n0.738566 0.027591 0.986975 O\n0.238566 0.972409 0.513025 O\n0.738566 0.527591 0.513025 O\n0.238566 0.472409 0.986975 O\n0.261434 0.972409 0.013025 O\n0.761434 0.027591 0.486975 O\n0.155886 0.574228 0.767184 O\n0.655886 0.425772 0.732816 O\n0.844114 0.925772 0.267184 O\n0.344114 0.074228 0.232816 O\n0.844114 0.425772 0.232816 O\n0.344114 0.574228 0.267184 O\n0.155886 0.074228 0.732816 O\n0.655886 0.925772 0.767184 O\n0.076581 0.503893 0.596998 O\n0.576581 0.496107 0.903002 O\n0.923419 0.996107 0.096998 O\n0.423419 0.003893 0.403002 O\n0.923419 0.496107 0.403002 O\n0.423419 0.503893 0.096998 O\n0.076581 0.003893 0.903002 O\n0.576581 0.996107 0.596998 O\n0.366781 0.754154 0.697417 O\n0.866781 0.245846 0.802583 O\n0.633219 0.745846 0.197417 O\n0.133219 0.254154 0.302583 O\n0.633219 0.245846 0.302583 O\n0.133219 0.754154 0.197417 O\n0.366781 0.254154 0.802583 O\n0.866781 0.745846 0.697417 O\n0.067221 0.671806 0.603403 O\n0.567221 0.328194 0.896597 O\n0.932779 0.828194 0.103403 O\n0.432779 0.171806 0.396597 O\n0.932779 0.328194 0.396597 O\n0.432779 0.671806 0.103403 O\n0.067221 0.171806 0.896597 O\n0.567221 0.828194 0.603403 O\n0.371260 0.733657 0.572682 O\n0.871260 0.266343 0.927318 O\n0.628740 0.766343 0.072682 O\n0.128740 0.233657 0.427318 O\n0.628740 0.266343 0.427318 O\n0.128740 0.733657 0.072682 O\n0.371260 0.233657 0.927318 O\n0.871260 0.766343 0.572682 O\n0.440582 0.524632 0.671630 O\n0.940582 0.475368 0.828370 O\n0.559418 0.975368 0.171630 O\n0.059418 0.024632 0.328370 O\n0.559418 0.475368 0.328370 O\n0.059418 0.524632 0.171630 O\n0.440582 0.024632 0.828370 O\n0.940582 0.975368 0.671630 O\n",
"nsites": 336,
"nelements": 3,
"elements": [
"Si",
"H",
"O"
],
"chemical_system": "H-O-Si",
"density": 1.6836701639352405,
"density_atomic": 0.06684092630427883,
"volume": 5026.860317142117,
"volume_molar": 9.009660836514307,
"formula_full": "Si96 H96 O144",
"formula_reduced": "Si2H2O3",
"formula_anonymous": "A2B2C3",
"energy": -2274.0172393000003,
"energy_per_atom": -6.76790845029762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2157.9052393,
"band_gap": 6.7783,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007399,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.423000Z",
"spacegroup": 61
},
{
"id": "mp-1199402",
"created_at": "2022-09-04T14:45:18.757889Z",
"structure_string": "C216 F120\n1.0\n-12.685520 0.000000 4.710657\n0.007863 0.000000 -13.698157\n0.000000 -23.564881 0.000000\nC F\n216 120\ndirect\n0.993735 0.841104 0.966446 C\n0.006265 0.158896 0.466446 C\n0.035359 0.930355 0.002801 C\n0.964641 0.069645 0.502801 C\n0.120174 0.022527 0.982748 C\n0.879826 0.977473 0.482748 C\n0.163153 0.023323 0.926764 C\n0.836847 0.976677 0.426764 C\n0.119748 0.933276 0.889169 C\n0.880252 0.066724 0.389169 C\n0.035379 0.842854 0.909143 C\n0.964621 0.157146 0.409143 C\n0.023689 0.746289 0.882494 C\n0.976311 0.253711 0.382494 C\n0.985898 0.650769 0.913827 C\n0.014102 0.349231 0.413827 C\n0.947647 0.649559 0.968310 C\n0.052353 0.350441 0.468310 C\n0.944051 0.743356 0.993389 C\n0.055949 0.256644 0.493389 C\n0.939704 0.728059 0.053087 C\n0.060296 0.271941 0.553087 C\n0.978244 0.812706 0.087695 C\n0.021756 0.187294 0.587695 C\n0.021336 0.912978 0.062357 C\n0.978664 0.087022 0.562357 C\n0.092300 0.979699 0.102298 C\n0.907700 0.020301 0.602298 C\n0.173095 0.067804 0.083294 C\n0.826905 0.932196 0.583294 C\n0.185229 0.091931 0.023877 C\n0.814771 0.908069 0.523877 C\n0.293369 0.152566 0.014233 C\n0.706631 0.847434 0.514233 C\n0.334094 0.151730 0.961409 C\n0.665906 0.848270 0.461409 C\n0.268420 0.091403 0.917803 C\n0.731580 0.908597 0.417803 C\n0.335633 0.065129 0.877959 C\n0.664367 0.934871 0.377959 C\n0.293796 0.980524 0.841480 C\n0.706204 0.019476 0.341480 C\n0.183422 0.918162 0.844333 C\n0.816577 0.081838 0.344333 C\n0.171887 0.819386 0.820127 C\n0.828113 0.180614 0.320127 C\n0.092073 0.733604 0.839686 C\n0.907927 0.266396 0.339686 C\n0.097504 0.623449 0.841387 C\n0.902496 0.376551 0.341387 C\n0.040183 0.583436 0.898304 C\n0.959817 0.416564 0.398305 C\n0.066616 0.524900 0.940217 C\n0.933384 0.475100 0.440217 C\n0.027730 0.524947 0.997679 C\n0.972270 0.475053 0.497679 C\n0.963973 0.582907 0.009977 C\n0.036027 0.417093 0.509977 C\n0.940870 0.620150 0.069048 C\n0.059130 0.379850 0.569048 C\n0.038414 0.637446 0.107885 C\n0.961586 0.362554 0.607885 C\n0.084788 0.728957 0.142301 C\n0.915212 0.271043 0.642301 C\n0.026932 0.809528 0.146225 C\n0.973068 0.190472 0.646225 C\n0.107337 0.919618 0.148699 C\n0.892663 0.080382 0.648699 C\n0.206119 0.943759 0.170955 C\n0.793881 0.056241 0.670955 C\n0.289941 0.031162 0.148681 C\n0.710059 0.968838 0.648681 C\n0.273053 0.098232 0.109313 C\n0.726947 0.901768 0.609313 C\n0.358696 0.164560 0.069156 C\n0.641304 0.835440 0.569156 C\n0.442125 0.112424 0.058113 C\n0.557875 0.887576 0.558113 C\n0.486001 0.116552 0.003629 C\n0.513999 0.883448 0.503629 C\n0.449550 0.163029 0.951469 C\n0.550450 0.836971 0.451469 C\n0.437701 0.091193 0.899725 C\n0.562299 0.908807 0.399725 C\n0.493347 0.022953 0.890328 C\n0.506653 0.977047 0.390328 C\n0.450691 0.935741 0.851484 C\n0.549309 0.064259 0.351484 C\n0.353167 0.920076 0.824711 C\n0.646833 0.079924 0.324711 C\n0.279005 0.816138 0.800224 C\n0.720995 0.183862 0.300224 C\n0.297507 0.723694 0.829278 C\n0.702493 0.276306 0.329278 C\n0.213442 0.632510 0.847164 C\n0.786558 0.367490 0.347164 C\n0.235461 0.563746 0.884996 C\n0.764539 0.436254 0.384996 C\n0.157618 0.486186 0.926327 C\n0.842382 0.513814 0.426327 C\n0.228363 0.500399 0.978953 C\n0.771637 0.499601 0.478953 C\n0.191502 0.503018 0.033934 C\n0.808498 0.496982 0.533934 C\n0.078055 0.491181 0.048948 C\n0.921945 0.508819 0.548948 C\n0.098131 0.574823 0.096205 C\n0.901869 0.425177 0.596205 C\n0.203509 0.604955 0.114075 C\n0.796491 0.395045 0.614075 C\n0.250393 0.692703 0.147884 C\n0.749607 0.307297 0.647884 C\n0.190348 0.755399 0.163456 C\n0.809652 0.244601 0.663456 C\n0.248815 0.861826 0.193735 C\n0.751185 0.138174 0.693735 C\n0.362432 0.906370 0.170974 C\n0.637568 0.093630 0.670974 C\n0.383827 0.004540 0.145613 C\n0.616173 0.995460 0.645613 C\n0.456394 0.040931 0.099692 C\n0.543606 0.959069 0.599692 C\n0.517714 0.976855 0.085586 C\n0.482286 0.023145 0.585586 C\n0.565466 0.987887 0.032141 C\n0.434534 0.012113 0.532141 C\n0.546506 0.052580 0.991526 C\n0.453494 0.947420 0.491526 C\n0.557998 0.011534 0.935622 C\n0.442002 0.988466 0.435622 C\n0.586704 0.923098 0.942132 C\n0.413296 0.076902 0.442132 C\n0.546081 0.839124 0.904621 C\n0.453919 0.160876 0.404621 C\n0.478209 0.845720 0.860740 C\n0.521791 0.154280 0.360740 C\n0.399778 0.742771 0.850391 C\n0.600222 0.257229 0.350391 C\n0.420905 0.673074 0.887917 C\n0.579095 0.326926 0.387917 C\n0.338703 0.588580 0.906913 C\n0.661297 0.411420 0.406913 C\n0.333896 0.557553 0.965877 C\n0.666104 0.442447 0.465877 C\n0.406948 0.623161 0.005570 C\n0.593052 0.376839 0.505570 C\n0.368970 0.619216 0.062964 C\n0.631030 0.380784 0.562964 C\n0.261275 0.561707 0.074950 C\n0.738725 0.438293 0.574950 C\n0.419809 0.701694 0.099864 C\n0.580191 0.298306 0.599864 C\n0.370847 0.725170 0.154756 C\n0.629153 0.274830 0.654756 C\n0.419096 0.843626 0.155194 C\n0.580904 0.156374 0.655194 C\n0.495915 0.879073 0.113044 C\n0.504085 0.120927 0.613044 C\n0.498459 0.790209 0.079719 C\n0.501541 0.209791 0.579719 C\n0.538281 0.797406 0.023581 C\n0.461718 0.202594 0.523581 C\n0.607181 0.907957 0.004720 C\n0.392819 0.092043 0.504720 C\n0.494462 0.713090 0.986462 C\n0.505538 0.286910 0.486462 C\n0.521014 0.724903 0.922308 C\n0.478986 0.275097 0.422308 C\n0.043607 0.558446 0.787707 C\n0.956393 0.441554 0.287707 C\n0.920538 0.514187 0.785666 C\n0.079462 0.485813 0.285666 C\n0.831047 0.541292 0.092544 C\n0.168953 0.458708 0.592544 C\n0.731252 0.573633 0.084226 C\n0.268748 0.426367 0.584226 C\n0.948823 0.787539 0.197686 C\n0.051177 0.212461 0.697686 C\n0.888892 0.865732 0.207033 C\n0.111108 0.134268 0.707033 C\n0.411133 0.280949 0.090873 C\n0.588867 0.719051 0.590873 C\n0.404538 0.300753 0.156039 C\n0.595462 0.699247 0.656039 C\n0.517955 0.278258 0.935333 C\n0.482045 0.721742 0.435333 C\n0.640427 0.307432 0.934359 C\n0.359573 0.692568 0.434359 C\n0.299801 0.812888 0.734476 C\n0.700199 0.187112 0.234476 C\n0.254456 0.878876 0.695192 C\n0.745544 0.121124 0.195192 C\n0.114088 0.369890 0.904963 C\n0.885912 0.630110 0.404963 C\n0.190900 0.328652 0.871265 C\n0.809100 0.671348 0.371265 C\n0.009763 0.379478 0.072831 C\n0.990237 0.620522 0.572831 C\n0.070662 0.313652 0.101201 C\n0.929338 0.686348 0.601201 C\n0.250526 0.853566 0.260835 C\n0.749474 0.146434 0.760835 C\n0.242373 0.947949 0.295328 C\n0.757627 0.052051 0.795328 C\n0.396567 0.663580 0.205765 C\n0.603433 0.336420 0.705765 C\n0.513024 0.700273 0.227657 C\n0.486976 0.299727 0.727657 C\n0.725219 0.934200 0.024095 C\n0.274781 0.065800 0.524095 C\n0.810255 0.034800 0.999126 C\n0.189745 0.965200 0.499126 C\n0.605515 0.673983 0.907660 C\n0.394485 0.326017 0.407660 C\n0.641203 0.674582 0.844461 C\n0.358797 0.325418 0.344461 C\n0.881296 0.592486 0.789367 F\n0.118704 0.407514 0.289367 F\n0.879202 0.445230 0.827855 F\n0.120798 0.554770 0.327855 F\n0.889545 0.465107 0.735421 F\n0.110455 0.534893 0.235421 F\n0.072899 0.620123 0.740348 F\n0.927101 0.379877 0.240348 F\n0.076516 0.475550 0.779986 F\n0.923484 0.524450 0.279986 F\n0.712173 0.576553 0.027744 F\n0.287827 0.423447 0.527744 F\n0.740815 0.667285 0.106762 F\n0.259185 0.332715 0.606762 F\n0.646938 0.501912 0.108691 F\n0.353062 0.498088 0.608691 F\n0.804041 0.448515 0.063304 F\n0.195959 0.551485 0.563304 F\n0.836658 0.518422 0.148449 F\n0.163342 0.481578 0.648449 F\n0.838432 0.876300 0.159145 F\n0.161568 0.123700 0.659145 F\n0.816157 0.830693 0.248675 F\n0.183843 0.169307 0.748675 F\n0.956673 0.960804 0.222665 F\n0.043327 0.039196 0.722665 F\n0.002006 0.787990 0.247219 F\n0.997994 0.212010 0.747219 F\n0.873398 0.691005 0.193100 F\n0.126602 0.308995 0.693100 F\n0.444305 0.238680 0.186310 F\n0.555695 0.761320 0.686310 F\n0.303479 0.282066 0.172381 F\n0.696521 0.717934 0.672381 F\n0.461272 0.400773 0.168791 F\n0.538728 0.599227 0.668791 F\n0.516371 0.316942 0.078220 F\n0.483629 0.683058 0.578220 F\n0.365807 0.344828 0.064817 F\n0.634193 0.655172 0.564817 F\n0.677000 0.296878 0.986649 F\n0.323000 0.703122 0.486649 F\n0.687242 0.407349 0.917525 F\n0.312758 0.592651 0.417525 F\n0.668540 0.245193 0.897789 F\n0.331460 0.754807 0.397789 F\n0.497613 0.347006 0.971538 F\n0.502387 0.652994 0.471538 F\n0.489147 0.299233 0.882019 F\n0.510853 0.700767 0.382019 F\n0.149104 0.851572 0.702099 F\n0.850896 0.148428 0.202099 F\n0.300169 0.982069 0.706716 F\n0.699831 0.017931 0.206716 F\n0.273876 0.863020 0.640232 F\n0.726124 0.136980 0.140232 F\n0.407403 0.849176 0.725598 F\n0.592597 0.150824 0.225598 F\n0.262466 0.713589 0.713906 F\n0.737534 0.286411 0.213906 F\n0.217651 0.377170 0.820739 F\n0.782349 0.622830 0.320739 F\n0.280149 0.342570 0.901558 F\n0.719851 0.657430 0.401558 F\n0.143162 0.225262 0.861649 F\n0.856838 0.774738 0.361649 F\n0.027702 0.353235 0.870991 F\n0.972298 0.646765 0.370991 F\n0.081598 0.304152 0.950757 F\n0.918402 0.695848 0.450757 F\n0.134795 0.289679 0.063880 F\n0.865205 0.710321 0.563880 F\n0.129378 0.367037 0.145280 F\n0.870622 0.632963 0.645280 F\n0.001567 0.223290 0.121443 F\n0.998433 0.776710 0.621443 F\n0.948098 0.319157 0.030976 F\n0.051902 0.680843 0.530976 F\n0.943636 0.389773 0.114738 F\n0.056364 0.610227 0.614738 F\n0.253336 0.931230 0.351176 F\n0.746664 0.068770 0.851176 F\n0.321524 0.036503 0.279809 F\n0.678476 0.963497 0.779809 F\n0.149487 0.962441 0.288216 F\n0.850513 0.037559 0.788216 F\n0.346014 0.848136 0.277955 F\n0.653986 0.151864 0.777955 F\n0.173768 0.766394 0.280726 F\n0.826232 0.233606 0.780726 F\n0.541302 0.796686 0.250957 F\n0.458698 0.203314 0.750957 F\n0.522382 0.633298 0.267616 F\n0.477618 0.366702 0.767617 F\n0.580782 0.702766 0.184836 F\n0.419218 0.297234 0.684836 F\n0.335036 0.663292 0.251803 F\n0.664964 0.336708 0.751803 F\n0.372252 0.561237 0.189669 F\n0.627749 0.438763 0.689669 F\n0.834327 0.017917 0.945127 F\n0.165673 0.982083 0.445127 F\n0.776950 0.117082 -0.000015 F\n0.223050 0.882918 0.499985 F\n0.899653 0.060184 0.030467 F\n0.100347 0.939816 0.530467 F\n0.729480 0.946381 0.082092 F\n0.270520 0.053619 0.582092 F\n0.760779 0.854461 0.012473 F\n0.239221 0.145539 0.512473 F\n0.717222 0.631705 0.841165 F\n0.282778 0.368295 0.341165 F\n0.559625 0.618285 0.811231 F\n0.440375 0.381715 0.311231 F\n0.681377 0.773095 0.823936 F\n0.318623 0.226905 0.323936 F\n0.696005 0.720399 0.937919 F\n0.303995 0.279601 0.437919 F\n0.566235 0.570629 0.923114 F\n0.433765 0.429371 0.423114 F\n",
"nsites": 336,
"nelements": 2,
"elements": [
"C",
"F"
],
"chemical_system": "C-F",
"density": 1.9769796344258597,
"density_atomic": 0.08207222270331045,
"volume": 4093.9551645217857,
"volume_molar": 7.33761138865451,
"formula_full": "C216 F120",
"formula_reduced": "C9F5",
"formula_anonymous": "A5B9",
"energy": -2475.8787697400003,
"energy_per_atom": -7.368686814702381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2420.43876974,
"band_gap": 1.4988,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0059739,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.969000Z",
"spacegroup": 4
},
{
"id": "mp-1197282",
"created_at": "2022-09-04T14:46:55.244825Z",
"structure_string": "Cu8 Sn24 H216 C72 N8 Cl8\n1.0\n16.324049 0.000000 -0.000000\n-0.000000 16.324049 -0.000000\n-0.000000 -0.000000 16.324049\nCu Sn H C N Cl\n8 24 216 72 8 8\ndirect\n0.231179 0.731179 0.768821 Cu\n0.731179 0.768821 0.231179 Cu\n0.768821 0.231179 0.731179 Cu\n0.268821 0.268821 0.268821 Cu\n0.729906 0.729906 0.729906 Cu\n0.270094 0.229906 0.770094 Cu\n0.229906 0.770094 0.270094 Cu\n0.770094 0.270094 0.229906 Cu\n0.168918 0.544738 0.777463 Sn\n0.222537 0.668918 0.955262 Sn\n0.044738 0.722537 0.831082 Sn\n0.668918 0.955262 0.222537 Sn\n0.722537 0.831082 0.044738 Sn\n0.544738 0.777463 0.168918 Sn\n0.831082 0.044738 0.722537 Sn\n0.777463 0.168918 0.544738 Sn\n0.955262 0.222537 0.668918 Sn\n0.331082 0.455262 0.277463 Sn\n0.277463 0.331082 0.455262 Sn\n0.455262 0.277463 0.331082 Sn\n0.542171 0.718630 0.671095 Sn\n0.328905 0.042171 0.781370 Sn\n0.218630 0.828905 0.457829 Sn\n0.042171 0.781370 0.328905 Sn\n0.828905 0.457829 0.218630 Sn\n0.718630 0.671095 0.542171 Sn\n0.457829 0.218630 0.828905 Sn\n0.671095 0.542171 0.718630 Sn\n0.781370 0.328905 0.042171 Sn\n0.957829 0.281370 0.171095 Sn\n0.171095 0.957829 0.281370 Sn\n0.281370 0.171095 0.957829 Sn\n0.170358 0.398653 0.859169 H\n0.140831 0.670358 0.101347 H\n0.898653 0.640831 0.829642 H\n0.670358 0.101347 0.140831 H\n0.640831 0.829642 0.898653 H\n0.398653 0.859169 0.170358 H\n0.829642 0.898653 0.640831 H\n0.859169 0.170358 0.398653 H\n0.101347 0.140831 0.670358 H\n0.329642 0.601347 0.359169 H\n0.359169 0.329642 0.601347 H\n0.601347 0.359169 0.329642 H\n0.073931 0.446880 0.875926 H\n0.124074 0.573931 0.053120 H\n0.946880 0.624074 0.926069 H\n0.573931 0.053120 0.124074 H\n0.624074 0.926069 0.946880 H\n0.446880 0.875926 0.073931 H\n0.926069 0.946880 0.624074 H\n0.875926 0.073931 0.446880 H\n0.053120 0.124074 0.573931 H\n0.426069 0.553120 0.375926 H\n0.375926 0.426069 0.553120 H\n0.553120 0.375926 0.426069 H\n0.161158 0.479245 0.933043 H\n0.066957 0.661158 0.020755 H\n0.979245 0.566957 0.838842 H\n0.661158 0.020755 0.066957 H\n0.566957 0.838842 0.979245 H\n0.479245 0.933043 0.161158 H\n0.838842 0.979245 0.566957 H\n0.933043 0.161158 0.479245 H\n0.020755 0.066957 0.661158 H\n0.338842 0.520755 0.433043 H\n0.433043 0.338842 0.520755 H\n0.520755 0.433043 0.338842 H\n0.295307 0.467244 0.700836 H\n0.299164 0.795307 0.032756 H\n0.967244 0.799164 0.704693 H\n0.795307 0.032756 0.299164 H\n0.799164 0.704693 0.967244 H\n0.467244 0.700836 0.295307 H\n0.704693 0.967244 0.799164 H\n0.700836 0.295307 0.467244 H\n0.032756 0.299164 0.795307 H\n0.204693 0.532756 0.200836 H\n0.200836 0.204693 0.532756 H\n0.532756 0.200836 0.204693 H\n0.336837 0.539893 0.772004 H\n0.227996 0.836837 0.960107 H\n0.039893 0.727996 0.663163 H\n0.836837 0.960107 0.227996 H\n0.727996 0.663163 0.039893 H\n0.539893 0.772004 0.336837 H\n0.663163 0.039893 0.727996 H\n0.772004 0.336837 0.539893 H\n0.960107 0.227996 0.836837 H\n0.163163 0.460107 0.272004 H\n0.272004 0.163163 0.460107 H\n0.460107 0.272004 0.163163 H\n0.297770 0.574243 0.675672 H\n0.324328 0.797770 0.925757 H\n0.074243 0.824328 0.702230 H\n0.797770 0.925757 0.324328 H\n0.824328 0.702230 0.074243 H\n0.574243 0.675672 0.297770 H\n0.702230 0.074243 0.824328 H\n0.675672 0.297770 0.574243 H\n0.925757 0.324328 0.797770 H\n0.202230 0.425757 0.175672 H\n0.175672 0.202230 0.425757 H\n0.425757 0.175672 0.202230 H\n0.079210 0.478101 0.653745 H\n0.346255 0.579210 0.021899 H\n0.978101 0.846255 0.920790 H\n0.579210 0.021899 0.346255 H\n0.846255 0.920790 0.978101 H\n0.478101 0.653745 0.079210 H\n0.920790 0.978101 0.846255 H\n0.653745 0.079210 0.478101 H\n0.021899 0.346255 0.579210 H\n0.420790 0.521899 0.153745 H\n0.153745 0.420790 0.521899 H\n0.521899 0.153745 0.420790 H\n0.092621 0.584467 0.632625 H\n0.367375 0.592621 0.915533 H\n0.084467 0.867375 0.907379 H\n0.592621 0.915533 0.367375 H\n0.867375 0.907379 0.084467 H\n0.584467 0.632625 0.092621 H\n0.907379 0.084467 0.867375 H\n0.632625 0.092621 0.584467 H\n0.915533 0.367375 0.592621 H\n0.407379 0.415533 0.132625 H\n0.132625 0.407379 0.415533 H\n0.415533 0.132625 0.407379 H\n0.016343 0.551475 0.704169 H\n0.295831 0.516343 0.948525 H\n0.051475 0.795831 0.983657 H\n0.516343 0.948525 0.295831 H\n0.795831 0.983657 0.051475 H\n0.551475 0.704169 0.016343 H\n0.983657 0.051475 0.795831 H\n0.704169 0.016343 0.551475 H\n0.948525 0.295831 0.516343 H\n0.483657 0.448525 0.204169 H\n0.204169 0.483657 0.448525 H\n0.448525 0.204169 0.483657 H\n0.548386 0.867838 0.593119 H\n0.406881 0.048386 0.632162 H\n0.367838 0.906881 0.451614 H\n0.048386 0.632162 0.406881 H\n0.906881 0.451614 0.367838 H\n0.867838 0.593119 0.548386 H\n0.451614 0.367838 0.906881 H\n0.593119 0.548386 0.867838 H\n0.632162 0.406881 0.048386 H\n0.951614 0.132162 0.093119 H\n0.093119 0.951614 0.132162 H\n0.132162 0.093119 0.951614 H\n0.612058 0.870606 0.682402 H\n0.317598 0.112058 0.629394 H\n0.370606 0.817598 0.387942 H\n0.112058 0.629394 0.317598 H\n0.817598 0.387942 0.370606 H\n0.870606 0.682402 0.612058 H\n0.387942 0.370606 0.817598 H\n0.682402 0.612058 0.870606 H\n0.629394 0.317598 0.112058 H\n0.887942 0.129394 0.182402 H\n0.182402 0.887942 0.129394 H\n0.129394 0.182402 0.887942 H\n0.503208 0.879505 0.692021 H\n0.307979 0.003208 0.620495 H\n0.379505 0.807979 0.496792 H\n0.003208 0.620495 0.307979 H\n0.807979 0.496792 0.379505 H\n0.879505 0.692021 0.503208 H\n0.496792 0.379505 0.807979 H\n0.692021 0.503208 0.879505 H\n0.620495 0.307979 0.003208 H\n0.996792 0.120495 0.192021 H\n0.192021 0.996792 0.120495 H\n0.120495 0.192021 0.996792 H\n0.428577 0.712659 0.791771 H\n0.208229 0.928577 0.787341 H\n0.212659 0.708229 0.571423 H\n0.928577 0.787341 0.208229 H\n0.708229 0.571423 0.212659 H\n0.712659 0.791771 0.428577 H\n0.571423 0.212659 0.708229 H\n0.791771 0.428577 0.712659 H\n0.787341 0.208229 0.928577 H\n0.071423 0.287341 0.291771 H\n0.291771 0.071423 0.287341 H\n0.287341 0.291771 0.071423 H\n0.528022 0.715569 0.838351 H\n0.161649 0.028022 0.784431 H\n0.215569 0.661649 0.471978 H\n0.028022 0.784431 0.161649 H\n0.661649 0.471978 0.215569 H\n0.715569 0.838351 0.528022 H\n0.471978 0.215569 0.661649 H\n0.838351 0.528022 0.715569 H\n0.784431 0.161649 0.028022 H\n0.971978 0.284431 0.338351 H\n0.338351 0.971978 0.284431 H\n0.284431 0.338351 0.971978 H\n0.488815 0.621421 0.797949 H\n0.202051 0.988815 0.878579 H\n0.121421 0.702051 0.511185 H\n0.988815 0.878579 0.202051 H\n0.702051 0.511185 0.121421 H\n0.621421 0.797949 0.488815 H\n0.511185 0.121421 0.702051 H\n0.797949 0.488815 0.621421 H\n0.878579 0.202051 0.988815 H\n0.011185 0.378579 0.297949 H\n0.297949 0.011185 0.378579 H\n0.378579 0.297949 0.011185 H\n0.473628 0.598182 0.575649 H\n0.424351 0.973628 0.901818 H\n0.098182 0.924351 0.526372 H\n0.973628 0.901818 0.424351 H\n0.924351 0.526372 0.098182 H\n0.598182 0.575649 0.473628 H\n0.526372 0.098182 0.924351 H\n0.575649 0.473628 0.598182 H\n0.901818 0.424351 0.973628 H\n0.026372 0.401818 0.075649 H\n0.075649 0.026372 0.401818 H\n0.401818 0.075649 0.026372 H\n0.491839 0.686381 0.513289 H\n0.486711 0.991839 0.813619 H\n0.186381 0.986711 0.508161 H\n0.991839 0.813619 0.486711 H\n0.986711 0.508161 0.186381 H\n0.686381 0.513289 0.491839 H\n0.508161 0.186381 0.986711 H\n0.513289 0.491839 0.686381 H\n0.813619 0.486711 0.991839 H\n0.008161 0.313619 0.013289 H\n0.013289 0.008161 0.313619 H\n0.313619 0.013289 0.008161 H\n0.406036 0.684024 0.581158 H\n0.418842 0.906036 0.815976 H\n0.184024 0.918842 0.593964 H\n0.906036 0.815976 0.418842 H\n0.918842 0.593964 0.184024 H\n0.684024 0.581158 0.406036 H\n0.593964 0.184024 0.918842 H\n0.581158 0.406036 0.684024 H\n0.815976 0.418842 0.906036 H\n0.093964 0.315976 0.081158 H\n0.081158 0.093964 0.315976 H\n0.315976 0.081158 0.093964 H\n0.140201 0.456965 0.873178 C\n0.126822 0.640201 0.043035 C\n0.956965 0.626822 0.859799 C\n0.640201 0.043035 0.126822 C\n0.626822 0.859799 0.956965 C\n0.456965 0.873178 0.140201 C\n0.859799 0.956965 0.626822 C\n0.873178 0.140201 0.456965 C\n0.043035 0.126822 0.640201 C\n0.359799 0.543035 0.373178 C\n0.373178 0.359799 0.543035 C\n0.543035 0.373178 0.359799 C\n0.289711 0.529576 0.725123 C\n0.274877 0.789711 0.970424 C\n0.029576 0.774877 0.710289 C\n0.789711 0.970424 0.274877 C\n0.774877 0.710289 0.029576 C\n0.529576 0.725123 0.289711 C\n0.710289 0.029576 0.774877 C\n0.725123 0.289711 0.529576 C\n0.970424 0.274877 0.789711 C\n0.210289 0.470424 0.225123 C\n0.225123 0.210289 0.470424 C\n0.470424 0.225123 0.210289 C\n0.078031 0.539685 0.680577 C\n0.319423 0.578031 0.960315 C\n0.039685 0.819423 0.921969 C\n0.578031 0.960315 0.319423 C\n0.819423 0.921969 0.039685 C\n0.539685 0.680577 0.078031 C\n0.921969 0.039685 0.819423 C\n0.680577 0.078031 0.539685 C\n0.960315 0.319423 0.578031 C\n0.421969 0.460315 0.180577 C\n0.180577 0.421969 0.460315 C\n0.460315 0.180577 0.421969 C\n0.553049 0.850281 0.657801 C\n0.342199 0.053049 0.649719 C\n0.350281 0.842199 0.446951 C\n0.053049 0.649719 0.342199 C\n0.842199 0.446951 0.350281 C\n0.850281 0.657801 0.553049 C\n0.446951 0.350281 0.842199 C\n0.657801 0.553049 0.850281 C\n0.649719 0.342199 0.053049 C\n0.946951 0.149719 0.157801 C\n0.157801 0.946951 0.149719 C\n0.149719 0.157801 0.946951 C\n0.491010 0.687967 0.789511 C\n0.210489 0.991010 0.812033 C\n0.187967 0.710489 0.508990 C\n0.991010 0.812033 0.210489 C\n0.710489 0.508990 0.187967 C\n0.687967 0.789511 0.491010 C\n0.508990 0.187967 0.710489 C\n0.789511 0.491010 0.687967 C\n0.812033 0.210489 0.991010 C\n0.008990 0.312033 0.289511 C\n0.289511 0.008990 0.312033 C\n0.312033 0.289511 0.008990 C\n0.470047 0.665081 0.573193 C\n0.426807 0.970047 0.834919 C\n0.165081 0.926807 0.529953 C\n0.970047 0.834919 0.426807 C\n0.926807 0.529953 0.165081 C\n0.665081 0.573193 0.470047 C\n0.529953 0.165081 0.926807 C\n0.573193 0.470047 0.665081 C\n0.834919 0.426807 0.970047 C\n0.029953 0.334919 0.073193 C\n0.073193 0.029953 0.334919 C\n0.334919 0.073193 0.029953 C\n0.164688 0.664688 0.835312 N\n0.664688 0.835312 0.164688 N\n0.835312 0.164688 0.664688 N\n0.335312 0.335312 0.335312 N\n0.663451 0.663451 0.663451 N\n0.336549 0.163451 0.836549 N\n0.163451 0.836549 0.336549 N\n0.836549 0.336549 0.163451 N\n0.305749 0.805749 0.694251 Cl\n0.805749 0.694251 0.305749 Cl\n0.694251 0.305749 0.805749 Cl\n0.194251 0.194251 0.194251 Cl\n0.804423 0.804423 0.804423 Cl\n0.195577 0.304423 0.695577 Cl\n0.304423 0.695577 0.195577 Cl\n0.695577 0.195577 0.304423 Cl\n",
"nsites": 336,
"nelements": 6,
"elements": [
"Cu",
"Sn",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Cu-H-N-Sn",
"density": 1.84592136413982,
"density_atomic": 0.07724237312902389,
"volume": 4349.944031869053,
"volume_molar": 7.796421207749216,
"formula_full": "Cu8 Sn24 H216 C72 N8 Cl8",
"formula_reduced": "CuSn3H27C9NCl",
"formula_anonymous": "ABCD3E9F27",
"energy": -1653.225451,
"energy_per_atom": -4.920313842261905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1645.425451,
"band_gap": 2.8063,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.498000Z",
"spacegroup": 198
},
{
"id": "mp-1202078",
"created_at": "2022-09-04T14:44:25.867171Z",
"structure_string": "Si24 Bi4 H216 C72 N16 Cl4\n1.0\n-0.000000 -9.410662 0.000000\n-8.880920 4.705332 0.083609\n-0.144637 0.000000 -47.740882\nSi Bi H C N Cl\n24 4 216 72 16 4\ndirect\n0.754136 0.575477 0.434351 Si\n0.178658 0.424523 0.065649 Si\n0.245864 0.424523 0.565649 Si\n0.821342 0.575477 0.934351 Si\n0.065388 0.005902 0.422420 Si\n0.059486 0.994098 0.077580 Si\n0.934612 0.994098 0.577580 Si\n0.940514 0.005902 0.922420 Si\n0.206739 0.816542 0.454342 Si\n0.390197 0.183458 0.045658 Si\n0.793261 0.183458 0.545658 Si\n0.609803 0.816542 0.954342 Si\n0.713379 0.396328 0.330772 Si\n0.317051 0.603672 0.169228 Si\n0.286621 0.603672 0.669228 Si\n0.682949 0.396328 0.830772 Si\n0.841916 0.800925 0.310542 Si\n0.040992 0.199075 0.189458 Si\n0.158084 0.199075 0.689458 Si\n0.959008 0.800925 0.810542 Si\n0.117525 0.714354 0.298663 Si\n0.403171 0.285646 0.201337 Si\n0.882475 0.285646 0.701337 Si\n0.596829 0.714354 0.798663 Si\n0.034211 0.674884 0.376524 Bi\n0.359328 0.325116 0.123476 Bi\n0.965789 0.325116 0.623476 Bi\n0.640672 0.674884 0.876524 Bi\n0.597559 0.507935 0.389364 H\n0.089624 0.492065 0.110636 H\n0.402441 0.492065 0.610636 H\n0.910376 0.507935 0.889364 H\n0.469664 0.456761 0.418926 H\n0.012903 0.543239 0.081074 H\n0.530336 0.543239 0.581074 H\n0.987097 0.456761 0.918926 H\n0.569837 0.647363 0.407971 H\n0.922474 0.352637 0.092029 H\n0.430163 0.352637 0.592029 H\n0.077525 0.647363 0.907971 H\n0.792949 0.380559 0.461073 H\n0.412390 0.619441 0.038927 H\n0.207051 0.619441 0.538927 H\n0.587610 0.380559 0.961073 H\n0.609296 0.299566 0.442029 H\n0.309730 0.700434 0.057971 H\n0.390704 0.700434 0.557971 H\n0.690270 0.299566 0.942029 H\n0.794118 0.347876 0.424612 H\n0.446242 0.652124 0.075388 H\n0.205882 0.652124 0.575388 H\n0.553758 0.347876 0.924612 H\n0.736422 0.764855 0.466387 H\n0.971566 0.235145 0.033613 H\n0.263578 0.235145 0.533613 H\n0.028434 0.764855 0.966387 H\n0.613677 0.577233 0.477984 H\n0.036444 0.422767 0.022016 H\n0.386323 0.422767 0.522016 H\n0.963556 0.577233 0.977984 H\n0.824750 0.665002 0.483692 H\n0.159748 0.334998 0.016308 H\n0.175250 0.334998 0.516308 H\n0.840252 0.665002 0.983692 H\n0.318046 0.185753 0.448660 H\n0.132293 0.814247 0.051340 H\n0.681954 0.814247 0.551340 H\n0.867707 0.185753 0.948660 H\n0.192981 0.266070 0.438996 H\n0.926912 0.733930 0.061004 H\n0.807019 0.733930 0.561004 H\n0.073088 0.266070 0.938996 H\n0.141884 0.145412 0.468373 H\n0.996472 0.854588 0.031627 H\n0.858116 0.854588 0.531627 H\n0.003528 0.145412 0.968373 H\n0.816070 0.993358 0.443204 H\n0.822713 0.006642 0.056796 H\n0.183930 0.006642 0.556796 H\n0.177287 0.993358 0.943204 H\n0.869061 0.094082 0.411288 H\n0.774979 0.905918 0.088712 H\n0.130939 0.905918 0.588712 H\n0.225021 0.094082 0.911288 H\n0.771334 0.894116 0.410673 H\n0.877218 0.105884 0.089327 H\n0.228666 0.105884 0.589327 H\n0.122782 0.894116 0.910673 H\n0.085555 0.987232 0.369825 H\n0.098323 0.012768 0.130175 H\n0.914445 0.012768 0.630175 H\n0.901677 0.987232 0.869825 H\n0.160255 0.175033 0.381455 H\n0.985222 0.824967 0.118545 H\n0.839745 0.824967 0.618545 H\n0.014778 0.175033 0.881455 H\n0.279514 0.081390 0.385570 H\n0.198123 0.918610 0.114430 H\n0.720486 0.918610 0.614430 H\n0.801877 0.081390 0.885570 H\n0.127385 0.902768 0.498679 H\n0.224618 0.097232 0.001321 H\n0.872615 0.097232 0.501321 H\n0.775382 0.902768 0.998679 H\n0.300889 0.878523 0.503076 H\n0.422366 0.121477 0.996924 H\n0.699111 0.121477 0.496924 H\n0.577634 0.878523 0.003076 H\n0.318102 0.043402 0.486893 H\n0.274700 0.956598 0.013107 H\n0.681898 0.956598 0.513107 H\n0.725300 0.043402 0.986893 H\n0.118683 0.543677 0.444496 H\n0.575007 0.456323 0.055504 H\n0.881317 0.456323 0.555504 H\n0.424993 0.543677 0.944496 H\n0.244135 0.613536 0.474580 H\n0.630599 0.386464 0.025420 H\n0.755865 0.386464 0.525420 H\n0.369401 0.613536 0.974580 H\n0.038007 0.567274 0.476939 H\n0.470733 0.432726 0.023061 H\n0.961993 0.432726 0.523061 H\n0.529267 0.567274 0.976939 H\n0.452052 0.010396 0.429407 H\n0.441656 0.989604 0.070593 H\n0.547948 0.989604 0.570593 H\n0.558344 0.010396 0.929407 H\n0.497011 0.888951 0.450107 H\n0.608060 0.111049 0.049893 H\n0.502989 0.111049 0.549893 H\n0.391940 0.888951 0.950107 H\n0.398506 0.824739 0.417400 H\n0.573767 0.175261 0.082600 H\n0.601494 0.175261 0.582600 H\n0.426233 0.824739 0.917400 H\n0.669761 0.287605 0.379340 H\n0.382156 0.712395 0.120660 H\n0.330239 0.712395 0.620660 H\n0.617844 0.287605 0.879340 H\n0.595931 0.149342 0.352561 H\n0.446589 0.850658 0.147439 H\n0.404069 0.850658 0.647439 H\n0.553411 0.149342 0.852561 H\n0.805992 0.245010 0.360277 H\n0.560983 0.754990 0.139723 H\n0.194008 0.754990 0.639723 H\n0.439017 0.245010 0.860277 H\n0.503509 0.463958 0.312504 H\n0.039551 0.536042 0.187496 H\n0.496491 0.536042 0.687496 H\n0.960449 0.463958 0.812504 H\n0.419565 0.274300 0.323333 H\n0.145265 0.725700 0.176667 H\n0.580435 0.725700 0.676667 H\n0.854735 0.274300 0.823333 H\n0.473720 0.419546 0.348682 H\n0.054174 0.580454 0.151318 H\n0.526280 0.580454 0.651318 H\n0.945826 0.419546 0.848682 H\n0.844929 0.299179 0.296414 H\n0.545750 0.700821 0.203586 H\n0.155071 0.700821 0.703586 H\n0.454250 0.299179 0.796414 H\n0.634904 0.221153 0.290209 H\n0.413751 0.778847 0.209791 H\n0.365096 0.778847 0.709791 H\n0.586249 0.221153 0.790209 H\n0.766457 0.407407 0.279126 H\n0.359050 0.592593 0.220874 H\n0.233543 0.592593 0.720874 H\n0.640950 0.407407 0.779126 H\n0.620767 0.605719 0.280452 H\n0.015048 0.394281 0.219548 H\n0.379233 0.394281 0.719548 H\n0.984952 0.605719 0.780452 H\n0.630149 0.785636 0.277720 H\n0.844514 0.214364 0.222280 H\n0.369851 0.214364 0.722280 H\n0.155486 0.785636 0.777720 H\n0.771466 0.747030 0.259636 H\n0.024436 0.252970 0.240364 H\n0.228534 0.252970 0.740364 H\n0.975564 0.747030 0.759636 H\n0.061676 0.008725 0.282728 H\n0.052951 0.991275 0.217272 H\n0.938324 0.991275 0.717272 H\n0.947049 0.008725 0.782728 H\n0.920747 0.060961 0.296689 H\n0.859785 0.939039 0.203311 H\n0.079253 0.939039 0.703311 H\n0.140215 0.060961 0.796689 H\n0.072776 0.061117 0.318694 H\n0.011659 0.938883 0.181306 H\n0.927224 0.938883 0.681306 H\n0.988341 0.061117 0.818694 H\n0.791563 0.832195 0.361235 H\n0.959367 0.167805 0.138765 H\n0.208437 0.167805 0.638765 H\n0.040633 0.832195 0.861235 H\n0.690077 0.897313 0.338296 H\n0.792764 0.102687 0.161704 H\n0.309923 0.102687 0.661704 H\n0.207236 0.897313 0.838296 H\n0.611546 0.701217 0.344380 H\n0.910329 0.298783 0.155620 H\n0.388454 0.298783 0.655620 H\n0.089671 0.701217 0.844380 H\n0.053040 0.805939 0.253722 H\n0.247102 0.194061 0.246278 H\n0.946960 0.194061 0.746278 H\n0.752899 0.805939 0.753722 H\n0.189909 0.733251 0.248447 H\n0.456658 0.266749 0.251553 H\n0.810091 0.266749 0.751553 H\n0.543342 0.733251 0.748447 H\n0.981761 0.608117 0.252611 H\n0.373644 0.391883 0.247389 H\n0.018239 0.391883 0.747389 H\n0.626356 0.608117 0.752611 H\n0.084311 0.451555 0.298078 H\n0.632756 0.548445 0.201922 H\n0.915689 0.548445 0.701922 H\n0.367244 0.451555 0.798078 H\n0.288091 0.592180 0.296327 H\n0.695911 0.407820 0.203673 H\n0.711909 0.407820 0.703673 H\n0.304089 0.592180 0.796327 H\n0.186401 0.547857 0.328947 H\n0.638545 0.452143 0.171053 H\n0.813599 0.452143 0.671053 H\n0.361455 0.547857 0.828947 H\n0.340116 0.901220 0.328998 H\n0.438895 0.098780 0.171002 H\n0.659884 0.098780 0.671002 H\n0.561105 0.901220 0.828998 H\n0.402318 0.903340 0.293846 H\n0.498978 0.096660 0.206154 H\n0.597682 0.096660 0.706154 H\n0.501022 0.903340 0.793846 H\n0.288489 0.996908 0.302852 H\n0.291581 0.003092 0.197148 H\n0.711511 0.003092 0.697148 H\n0.708419 0.996908 0.802852 H\n0.737148 0.383444 0.441050 C\n0.353704 0.616556 0.058950 C\n0.262852 0.616556 0.558950 C\n0.646296 0.383444 0.941050 C\n0.730901 0.654076 0.468798 C\n0.076825 0.345924 0.031202 C\n0.269099 0.345924 0.531202 C\n0.923175 0.654076 0.968798 C\n0.192407 0.163669 0.447144 C\n0.028739 0.836331 0.052856 C\n0.807593 0.836331 0.552856 C\n0.971261 0.163669 0.947144 C\n0.860524 0.993782 0.421913 C\n0.866742 0.006218 0.078087 C\n0.139476 0.006218 0.578087 C\n0.133258 0.993782 0.921913 C\n0.156155 0.066499 0.386517 C\n0.089656 0.933501 0.113483 C\n0.843845 0.933501 0.613483 C\n0.910344 0.066499 0.886517 C\n0.240605 0.921556 0.488732 C\n0.319050 0.078444 0.011268 C\n0.759395 0.078444 0.511268 C\n0.680950 0.921556 0.988732 C\n0.143506 0.615427 0.463163 C\n0.528078 0.384573 0.036837 C\n0.856494 0.384573 0.536837 C\n0.471922 0.615427 0.963163 C\n0.406486 0.892815 0.436015 C\n0.513672 0.107185 0.063985 C\n0.593514 0.107185 0.563985 C\n0.486328 0.892815 0.936015 C\n0.697085 0.258525 0.358523 C\n0.438559 0.741475 0.141477 C\n0.302915 0.741475 0.641477 C\n0.561441 0.258525 0.858523 C\n0.509901 0.389876 0.328699 C\n0.120025 0.610124 0.171301 C\n0.490099 0.610124 0.671301 C\n0.879975 0.389876 0.828699 C\n0.743914 0.325142 0.295827 C\n0.418772 0.674858 0.204173 C\n0.256086 0.674858 0.704173 C\n0.581228 0.325142 0.795827 C\n0.703405 0.726814 0.279238 C\n0.976590 0.273186 0.220762 C\n0.296595 0.273186 0.720762 C\n0.023410 0.726814 0.779238 C\n0.990047 0.000806 0.301414 C\n0.989241 0.999194 0.198586 C\n0.009953 0.999194 0.698586 C\n0.010759 0.000806 0.801414 C\n0.722949 0.806880 0.341589 C\n0.916069 0.193120 0.158411 C\n0.277051 0.193120 0.658411 C\n0.083931 0.806880 0.841589 C\n0.080828 0.715394 0.259850 C\n0.365434 0.284606 0.240150 C\n0.919172 0.284606 0.740150 C\n0.634566 0.715394 0.759850 C\n0.171865 0.561333 0.306485 C\n0.610533 0.438667 0.193515 C\n0.828135 0.438667 0.693515 C\n0.389467 0.561333 0.806485 C\n0.303168 0.896706 0.307010 C\n0.406462 0.103294 0.192990 C\n0.696832 0.103294 0.692990 C\n0.593538 0.896706 0.807010 C\n0.582914 0.544951 0.410357 C\n0.037963 0.455049 0.089643 C\n0.417086 0.455049 0.589643 C\n0.962037 0.544951 0.910357 C\n0.936400 0.702078 0.418203 N\n0.234322 0.297922 0.081797 N\n0.063600 0.297922 0.581797 N\n0.765678 0.702078 0.918203 N\n0.060294 0.832875 0.432544 N\n0.227419 0.167125 0.067456 N\n0.939706 0.167125 0.567456 N\n0.772581 0.832875 0.932544 N\n0.875589 0.574241 0.338810 N\n0.301348 0.425759 0.161190 N\n0.124411 0.425759 0.661190 N\n0.698652 0.574241 0.838810 N\n0.944369 0.693182 0.317999 N\n0.251187 0.306818 0.182001 N\n0.055631 0.306818 0.682001 N\n0.748813 0.693182 0.817999 N\n0.100048 0.459370 0.387807 Cl\n0.640679 0.540630 0.112193 Cl\n0.899952 0.540630 0.612193 Cl\n0.359321 0.459370 0.887807 Cl\n",
"nsites": 336,
"nelements": 6,
"elements": [
"Si",
"Bi",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "Bi-C-Cl-H-N-Si",
"density": 1.231180812606401,
"density_atomic": 0.08420896297499673,
"volume": 3990.074074416103,
"volume_molar": 7.151424916357288,
"formula_full": "Si24 Bi4 H216 C72 N16 Cl4",
"formula_reduced": "Si6BiH54C18N4Cl",
"formula_anonymous": "ABC4D6E18F54",
"energy": -1754.2271095899996,
"energy_per_atom": -5.220914016636904,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1751.77110959,
"band_gap": 2.3435,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017285,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.550000Z",
"spacegroup": 15
},
{
"id": "mp-1199776",
"created_at": "2022-09-04T14:41:03.417288Z",
"structure_string": "Sn24 H224 C72 I8 N8\n1.0\n16.570500 -0.000000 0.000000\n0.000000 16.570500 -0.000000\n0.000000 -0.000000 16.570500\nSn H C I N\n24 224 72 8 8\ndirect\n0.536409 0.283729 0.834321 Sn\n0.165679 0.036409 0.216271 Sn\n0.783729 0.665679 0.463591 Sn\n0.036409 0.216271 0.165679 Sn\n0.665679 0.463591 0.783729 Sn\n0.283729 0.834321 0.536409 Sn\n0.463591 0.783729 0.665679 Sn\n0.834321 0.536409 0.283729 Sn\n0.216271 0.165679 0.036409 Sn\n0.963591 0.716271 0.334321 Sn\n0.334321 0.963591 0.716271 Sn\n0.716271 0.334321 0.963591 Sn\n0.462665 0.711989 0.178419 Sn\n0.821581 0.962665 0.788011 Sn\n0.211989 0.321581 0.537335 Sn\n0.962665 0.788011 0.821581 Sn\n0.321581 0.537335 0.211989 Sn\n0.711989 0.178419 0.462665 Sn\n0.537335 0.211989 0.321581 Sn\n0.178419 0.462665 0.711989 Sn\n0.788011 0.821581 0.962665 Sn\n0.037335 0.288011 0.678419 Sn\n0.678419 0.037335 0.288011 Sn\n0.288011 0.678419 0.037335 Sn\n0.691314 0.308686 0.808686 H\n0.191314 0.191314 0.191314 H\n0.808686 0.691314 0.308686 H\n0.308686 0.808686 0.691314 H\n0.305485 0.694515 0.194515 H\n0.805485 0.805485 0.805485 H\n0.194515 0.305485 0.694515 H\n0.694515 0.194515 0.305485 H\n0.548535 0.171953 0.716331 H\n0.283669 0.048535 0.328047 H\n0.671953 0.783669 0.451465 H\n0.048535 0.328047 0.283669 H\n0.783669 0.451465 0.671953 H\n0.171953 0.716331 0.548535 H\n0.451465 0.671953 0.783669 H\n0.716331 0.548535 0.171953 H\n0.328047 0.283669 0.048535 H\n0.951465 0.828047 0.216331 H\n0.216331 0.951465 0.828047 H\n0.828047 0.216331 0.951465 H\n0.581774 0.266324 0.676447 H\n0.323553 0.081774 0.233676 H\n0.766324 0.823553 0.418226 H\n0.081774 0.233676 0.323553 H\n0.823553 0.418226 0.766324 H\n0.266324 0.676447 0.581774 H\n0.418226 0.766324 0.823553 H\n0.676447 0.581774 0.266324 H\n0.233676 0.323553 0.081774 H\n0.918226 0.733676 0.176447 H\n0.176447 0.918226 0.733676 H\n0.733676 0.176447 0.918226 H\n0.475228 0.245684 0.687176 H\n0.312824 0.975228 0.254316 H\n0.745684 0.812824 0.524772 H\n0.975228 0.254316 0.312824 H\n0.812824 0.524772 0.745684 H\n0.245684 0.687176 0.475228 H\n0.524772 0.745684 0.812824 H\n0.687176 0.475228 0.245684 H\n0.254316 0.312824 0.975228 H\n0.024772 0.754316 0.187176 H\n0.187176 0.024772 0.754316 H\n0.754316 0.187176 0.024772 H\n0.489283 0.432179 0.887259 H\n0.112741 0.989283 0.067821 H\n0.932179 0.612741 0.510717 H\n0.989283 0.067821 0.112741 H\n0.612741 0.510717 0.932179 H\n0.432179 0.887259 0.489283 H\n0.510717 0.932179 0.612741 H\n0.887259 0.489283 0.432179 H\n0.067821 0.112741 0.989283 H\n0.010717 0.567821 0.387259 H\n0.387259 0.010717 0.567821 H\n0.567821 0.387259 0.010717 H\n0.412587 0.358733 0.909800 H\n0.090200 0.912587 0.141267 H\n0.858733 0.590200 0.587413 H\n0.912587 0.141267 0.090200 H\n0.590200 0.587413 0.858733 H\n0.358733 0.909800 0.412587 H\n0.587413 0.858733 0.590200 H\n0.909800 0.412587 0.358733 H\n0.141267 0.090200 0.912587 H\n0.087413 0.641267 0.409800 H\n0.409800 0.087413 0.641267 H\n0.641267 0.409800 0.087413 H\n0.420959 0.398346 0.810274 H\n0.189726 0.920959 0.101654 H\n0.898346 0.689726 0.579041 H\n0.920959 0.101654 0.189726 H\n0.689726 0.579041 0.898346 H\n0.398346 0.810274 0.420959 H\n0.579041 0.898346 0.689726 H\n0.810274 0.420959 0.398346 H\n0.101654 0.189726 0.920959 H\n0.079041 0.601654 0.310274 H\n0.310274 0.079041 0.601654 H\n0.601654 0.310274 0.079041 H\n0.472382 0.173448 0.935198 H\n0.064802 0.972382 0.326552 H\n0.673448 0.564802 0.527618 H\n0.972382 0.326552 0.064802 H\n0.564802 0.527618 0.673448 H\n0.173448 0.935198 0.472382 H\n0.527618 0.673448 0.564802 H\n0.935198 0.472382 0.173448 H\n0.326552 0.064802 0.972382 H\n0.027618 0.826552 0.435198 H\n0.435198 0.027618 0.826552 H\n0.826552 0.435198 0.027618 H\n0.565596 0.206870 0.978600 H\n0.021400 0.065596 0.293130 H\n0.706870 0.521400 0.434404 H\n0.065596 0.293130 0.021400 H\n0.521400 0.434404 0.706870 H\n0.206870 0.978600 0.565596 H\n0.434404 0.706870 0.521400 H\n0.978600 0.565596 0.206870 H\n0.293130 0.021400 0.065596 H\n0.934404 0.793130 0.478600 H\n0.478600 0.934404 0.793130 H\n0.793130 0.478600 0.934404 H\n0.566061 0.134840 0.897917 H\n0.102083 0.066061 0.365160 H\n0.634840 0.602083 0.433939 H\n0.066061 0.365160 0.102083 H\n0.602083 0.433939 0.634840 H\n0.134840 0.897917 0.566061 H\n0.433939 0.634840 0.602083 H\n0.897917 0.566061 0.134840 H\n0.365160 0.102083 0.066061 H\n0.933939 0.865160 0.397917 H\n0.397917 0.933939 0.865160 H\n0.865160 0.397917 0.933939 H\n0.444833 0.862323 0.237809 H\n0.762191 0.944833 0.637677 H\n0.362323 0.262191 0.555167 H\n0.944833 0.637677 0.762191 H\n0.262191 0.555167 0.362323 H\n0.862323 0.237809 0.444833 H\n0.555167 0.362323 0.262191 H\n0.237809 0.444833 0.862323 H\n0.637677 0.762191 0.944833 H\n0.055167 0.137677 0.737809 H\n0.737809 0.055167 0.137677 H\n0.137677 0.737809 0.055167 H\n0.384775 0.854209 0.148509 H\n0.851491 0.884775 0.645791 H\n0.354209 0.351491 0.615225 H\n0.884775 0.645791 0.851491 H\n0.351491 0.615225 0.354209 H\n0.854209 0.148509 0.384775 H\n0.615225 0.354209 0.351491 H\n0.148509 0.384775 0.854209 H\n0.645791 0.851491 0.884775 H\n0.115225 0.145791 0.648509 H\n0.648509 0.115225 0.145791 H\n0.145791 0.648509 0.115225 H\n0.492332 0.868587 0.140971 H\n0.859029 0.992332 0.631413 H\n0.368587 0.359029 0.507668 H\n0.992332 0.631413 0.859029 H\n0.359029 0.507668 0.368587 H\n0.868587 0.140971 0.492332 H\n0.507668 0.368587 0.359029 H\n0.140971 0.492332 0.868587 H\n0.631413 0.859029 0.992332 H\n0.007668 0.131413 0.640971 H\n0.640971 0.007668 0.131413 H\n0.131413 0.640971 0.007668 H\n0.534266 0.701259 0.030833 H\n0.969167 0.034266 0.798741 H\n0.201259 0.469167 0.465734 H\n0.034266 0.798741 0.969167 H\n0.469167 0.465734 0.201259 H\n0.701259 0.030833 0.534266 H\n0.465734 0.201259 0.469167 H\n0.030833 0.534266 0.701259 H\n0.798741 0.969167 0.034266 H\n0.965734 0.298741 0.530833 H\n0.530833 0.965734 0.298741 H\n0.298741 0.530833 0.965734 H\n0.501084 0.603442 0.062861 H\n0.937139 0.001084 0.896558 H\n0.103442 0.437139 0.498916 H\n0.001084 0.896558 0.937139 H\n0.437139 0.498916 0.103442 H\n0.603442 0.062861 0.501084 H\n0.498916 0.103442 0.437139 H\n0.062861 0.501084 0.603442 H\n0.896558 0.937139 0.001084 H\n0.998916 0.396558 0.562861 H\n0.562861 0.998916 0.396558 H\n0.396558 0.562861 0.998916 H\n0.591675 0.646350 0.104058 H\n0.895942 0.091675 0.853650 H\n0.146350 0.395942 0.408325 H\n0.091675 0.853650 0.895942 H\n0.395942 0.408325 0.146350 H\n0.646350 0.104058 0.591675 H\n0.408325 0.146350 0.395942 H\n0.104058 0.591675 0.646350 H\n0.853650 0.895942 0.091675 H\n0.908325 0.353650 0.604058 H\n0.604058 0.908325 0.353650 H\n0.353650 0.604058 0.908325 H\n0.466477 0.705795 0.342405 H\n0.657595 0.966477 0.794205 H\n0.205795 0.157595 0.533523 H\n0.966477 0.794205 0.657595 H\n0.157595 0.533523 0.205795 H\n0.705795 0.342405 0.466477 H\n0.533523 0.205795 0.157595 H\n0.342405 0.466477 0.705795 H\n0.794205 0.657595 0.966477 H\n0.033523 0.294205 0.842405 H\n0.842405 0.033523 0.294205 H\n0.294205 0.842405 0.033523 H\n0.565539 0.692670 0.301123 H\n0.698877 0.065539 0.807330 H\n0.192670 0.198877 0.434461 H\n0.065539 0.807330 0.698877 H\n0.198877 0.434461 0.192670 H\n0.692670 0.301123 0.565539 H\n0.434461 0.192670 0.198877 H\n0.301123 0.565539 0.692670 H\n0.807330 0.698877 0.065539 H\n0.934461 0.307330 0.801123 H\n0.801123 0.934461 0.307330 H\n0.307330 0.801123 0.934461 H\n0.496507 0.608932 0.304195 H\n0.695805 0.996507 0.891068 H\n0.108932 0.195805 0.503493 H\n0.996507 0.891068 0.695805 H\n0.195805 0.503493 0.108932 H\n0.608932 0.304195 0.496507 H\n0.503493 0.108932 0.195805 H\n0.304195 0.496507 0.608932 H\n0.891068 0.695805 0.996507 H\n0.003493 0.391068 0.804195 H\n0.804195 0.003493 0.391068 H\n0.391068 0.804195 0.003493 H\n0.535486 0.236667 0.713208 C\n0.286792 0.035486 0.263333 C\n0.736667 0.786792 0.464514 C\n0.035486 0.263333 0.286792 C\n0.786792 0.464514 0.736667 C\n0.236667 0.713208 0.535486 C\n0.464514 0.736667 0.786792 C\n0.713208 0.535486 0.236667 C\n0.263333 0.286792 0.035486 C\n0.964514 0.763333 0.213208 C\n0.213208 0.964514 0.763333 C\n0.763333 0.213208 0.964514 C\n0.455108 0.380539 0.864020 C\n0.135980 0.955108 0.119461 C\n0.880539 0.635980 0.544892 C\n0.955108 0.119461 0.135980 C\n0.635980 0.544892 0.880539 C\n0.380539 0.864020 0.455108 C\n0.544892 0.880539 0.635980 C\n0.864020 0.455108 0.380539 C\n0.119461 0.135980 0.955108 C\n0.044892 0.619461 0.364020 C\n0.364020 0.044892 0.619461 C\n0.619461 0.364020 0.044892 C\n0.535797 0.188214 0.922618 C\n0.077382 0.035797 0.311786 C\n0.688214 0.577382 0.464203 C\n0.035797 0.311786 0.077382 C\n0.577382 0.464203 0.688214 C\n0.188214 0.922618 0.535797 C\n0.464203 0.688214 0.577382 C\n0.922618 0.535797 0.188214 C\n0.311786 0.077382 0.035797 C\n0.964203 0.811786 0.422618 C\n0.422618 0.964203 0.811786 C\n0.811786 0.422618 0.964203 C\n0.443493 0.840285 0.175605 C\n0.824395 0.943493 0.659715 C\n0.340285 0.324395 0.556507 C\n0.943493 0.659715 0.824395 C\n0.324395 0.556507 0.340285 C\n0.840285 0.175605 0.443493 C\n0.556507 0.340285 0.324395 C\n0.175605 0.443493 0.840285 C\n0.659715 0.824395 0.943493 C\n0.056507 0.159715 0.675605 C\n0.675605 0.056507 0.159715 C\n0.159715 0.675605 0.056507 C\n0.530637 0.659239 0.081747 C\n0.918253 0.030637 0.840761 C\n0.159239 0.418253 0.469363 C\n0.030637 0.840761 0.918253 C\n0.418253 0.469363 0.159239 C\n0.659239 0.081747 0.530637 C\n0.469363 0.159239 0.418253 C\n0.081747 0.530637 0.659239 C\n0.840761 0.918253 0.030637 C\n0.969363 0.340761 0.581747 C\n0.581747 0.969363 0.340761 C\n0.340761 0.581747 0.969363 C\n0.502015 0.674349 0.296283 C\n0.703717 0.002015 0.825651 C\n0.174349 0.203717 0.497985 C\n0.002015 0.825651 0.703717 C\n0.203717 0.497985 0.174349 C\n0.674349 0.296283 0.502015 C\n0.497985 0.174349 0.203717 C\n0.296283 0.502015 0.674349 C\n0.825651 0.703717 0.002015 C\n0.997985 0.325651 0.796283 C\n0.796283 0.997985 0.325651 C\n0.325651 0.796283 0.997985 C\n0.798086 0.201914 0.701914 I\n0.298086 0.298086 0.298086 I\n0.701914 0.798086 0.201914 I\n0.201914 0.701914 0.798086 I\n0.199756 0.800244 0.300244 I\n0.699756 0.699756 0.699756 I\n0.300244 0.199756 0.800244 I\n0.800244 0.300244 0.199756 I\n0.655257 0.344743 0.844743 N\n0.155257 0.155257 0.155257 N\n0.844743 0.655257 0.344743 N\n0.344743 0.844743 0.655257 N\n0.341547 0.658453 0.158453 N\n0.841547 0.841547 0.841547 N\n0.158453 0.341547 0.658453 N\n0.658453 0.158453 0.341547 N\n",
"nsites": 336,
"nelements": 5,
"elements": [
"Sn",
"H",
"C",
"I",
"N"
],
"chemical_system": "C-H-I-N-Sn",
"density": 1.8491950967028736,
"density_atomic": 0.07384692878807265,
"volume": 4549.952252777624,
"volume_molar": 8.154896701638677,
"formula_full": "Sn24 H224 C72 I8 N8",
"formula_reduced": "Sn3H28C9IN",
"formula_anonymous": "ABC3D9E28",
"energy": -1644.6256365800002,
"energy_per_atom": -4.894719156488096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1638.70563658,
"band_gap": 2.7628,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.555000Z",
"spacegroup": 198
},
{
"id": "mp-1199791",
"created_at": "2022-09-04T14:41:30.756789Z",
"structure_string": "Be8 H192 C64 S32 Cl16 O32\n1.0\n9.883168 0.000000 0.000000\n-0.000000 19.588230 0.000000\n0.000000 0.000000 21.946761\nBe H C S Cl O\n8 192 64 32 16 32\ndirect\n0.263580 0.133041 0.130341 Be\n0.763580 0.366959 0.869659 Be\n0.736420 0.633041 0.369659 Be\n0.236420 0.866959 0.630341 Be\n0.736420 0.866959 0.869659 Be\n0.236420 0.633041 0.130341 Be\n0.263580 0.366959 0.630341 Be\n0.763580 0.133041 0.369659 Be\n0.574086 0.051462 0.059742 H\n0.074086 0.448538 0.940258 H\n0.425914 0.551462 0.440258 H\n0.925914 0.948538 0.559742 H\n0.425914 0.948538 0.940258 H\n0.925914 0.551462 0.059742 H\n0.574086 0.448538 0.559742 H\n0.074086 0.051462 0.440258 H\n0.627907 0.972508 0.094309 H\n0.127907 0.527492 0.905691 H\n0.372093 0.472508 0.405691 H\n0.872093 0.027492 0.594309 H\n0.372093 0.027492 0.905691 H\n0.872093 0.472508 0.094309 H\n0.627907 0.527492 0.594309 H\n0.127907 0.972508 0.405691 H\n0.467348 0.975278 0.054053 H\n0.967348 0.524722 0.945947 H\n0.532652 0.475278 0.445947 H\n0.032652 0.024722 0.554053 H\n0.532652 0.024722 0.945947 H\n0.032652 0.475278 0.054053 H\n0.467348 0.524722 0.554053 H\n0.967348 0.975278 0.445947 H\n0.354423 0.941943 0.216448 H\n0.854423 0.558057 0.783552 H\n0.645577 0.441943 0.283552 H\n0.145577 0.058057 0.716448 H\n0.645577 0.058057 0.783552 H\n0.145577 0.441943 0.216448 H\n0.354423 0.558057 0.716448 H\n0.854423 0.941943 0.283552 H\n0.359501 0.916176 0.136564 H\n0.859501 0.583824 0.863437 H\n0.640499 0.416176 0.363436 H\n0.140499 0.083824 0.636563 H\n0.640499 0.083824 0.863437 H\n0.140499 0.416176 0.136564 H\n0.359501 0.583824 0.636563 H\n0.859501 0.916176 0.363436 H\n0.512869 0.914738 0.182623 H\n0.012869 0.585262 0.817377 H\n0.487131 0.414738 0.317377 H\n0.987131 0.085262 0.682623 H\n0.487131 0.085262 0.817377 H\n0.987131 0.414738 0.182623 H\n0.512869 0.585262 0.682623 H\n0.012869 0.914738 0.317377 H\n0.545957 0.206255 0.270158 H\n0.045957 0.293745 0.729842 H\n0.454043 0.706255 0.229842 H\n0.954043 0.793745 0.770158 H\n0.454043 0.793745 0.729842 H\n0.954043 0.706255 0.270158 H\n0.545957 0.293745 0.770158 H\n0.045957 0.206255 0.229842 H\n0.568876 0.293220 0.245354 H\n0.068876 0.206780 0.754646 H\n0.431124 0.793220 0.254646 H\n0.931124 0.706780 0.745354 H\n0.431124 0.706780 0.754646 H\n0.931124 0.793220 0.245354 H\n0.568876 0.206780 0.745354 H\n0.068876 0.293220 0.254646 H\n0.409341 0.267813 0.278933 H\n0.909341 0.232187 0.721067 H\n0.590659 0.767813 0.221067 H\n0.090659 0.732187 0.778933 H\n0.590659 0.732187 0.721067 H\n0.090659 0.767813 0.278933 H\n0.409341 0.232187 0.778933 H\n0.909341 0.267813 0.221067 H\n0.316154 0.312516 0.115044 H\n0.816154 0.187484 0.884956 H\n0.683846 0.812516 0.384956 H\n0.183846 0.687484 0.615044 H\n0.683846 0.687484 0.884956 H\n0.183846 0.812516 0.115044 H\n0.316154 0.187484 0.615044 H\n0.816154 0.312516 0.384956 H\n0.290347 0.324921 0.196985 H\n0.790347 0.175079 0.803015 H\n0.709653 0.824921 0.303015 H\n0.209653 0.675079 0.696985 H\n0.709653 0.675079 0.803015 H\n0.209653 0.824921 0.196985 H\n0.290347 0.175079 0.696985 H\n0.790347 0.324921 0.303015 H\n0.446763 0.351023 0.161574 H\n0.946763 0.148977 0.838426 H\n0.553237 0.851023 0.338426 H\n0.053237 0.648977 0.661574 H\n0.553237 0.648977 0.838426 H\n0.053237 0.851023 0.161574 H\n0.446763 0.148977 0.661574 H\n0.946763 0.351023 0.338426 H\n0.497179 0.174826 0.969385 H\n0.997179 0.325174 0.030615 H\n0.502821 0.674826 0.530615 H\n0.002821 0.825174 0.469385 H\n0.502821 0.825174 0.030615 H\n0.002821 0.674826 0.969385 H\n0.497179 0.325174 0.469385 H\n0.997179 0.174826 0.530615 H\n0.369513 0.179569 0.909726 H\n0.869513 0.320431 0.090274 H\n0.630487 0.679569 0.590274 H\n0.130487 0.820431 0.409726 H\n0.630487 0.820431 0.090274 H\n0.130487 0.679569 0.909726 H\n0.369513 0.320431 0.409726 H\n0.869513 0.179569 0.590274 H\n0.379096 0.246857 0.966616 H\n0.879096 0.253143 0.033384 H\n0.620904 0.746857 0.533384 H\n0.120904 0.753143 0.466616 H\n0.620904 0.753143 0.033384 H\n0.120904 0.746857 0.966616 H\n0.379096 0.253143 0.466616 H\n0.879096 0.246857 0.533384 H\n0.038721 0.166845 0.000550 H\n0.538721 0.333155 0.999450 H\n0.961279 0.666845 0.499450 H\n0.461279 0.833155 0.500550 H\n0.961279 0.833155 0.999450 H\n0.461279 0.666845 0.000550 H\n0.038721 0.333155 0.500550 H\n0.538721 0.166845 0.499450 H\n0.139340 0.242758 0.983535 H\n0.639340 0.257242 0.016465 H\n0.860660 0.742758 0.516465 H\n0.360660 0.757242 0.483535 H\n0.860660 0.757242 0.016465 H\n0.360660 0.742758 0.983535 H\n0.139340 0.257242 0.483535 H\n0.639340 0.242758 0.516465 H\n0.118843 0.175645 0.927043 H\n0.618843 0.324355 0.072957 H\n0.881157 0.675645 0.572957 H\n0.381157 0.824355 0.427043 H\n0.881157 0.824355 0.072957 H\n0.381157 0.675645 0.927043 H\n0.118843 0.324355 0.427043 H\n0.618843 0.175645 0.572957 H\n0.100241 0.992063 0.069927 H\n0.600241 0.507937 0.930073 H\n0.899759 0.492063 0.430073 H\n0.399759 0.007937 0.569927 H\n0.899759 0.007937 0.930073 H\n0.399759 0.492063 0.069927 H\n0.100241 0.507937 0.569927 H\n0.600241 0.992063 0.430073 H\n0.933628 0.969068 0.097065 H\n0.433628 0.530932 0.902935 H\n0.066372 0.469068 0.402935 H\n0.566372 0.030932 0.597065 H\n0.066372 0.030932 0.902935 H\n0.566372 0.469068 0.097065 H\n0.933628 0.530932 0.597065 H\n0.433628 0.969068 0.402935 H\n0.953008 0.045504 0.051634 H\n0.453008 0.454496 0.948366 H\n0.046992 0.545504 0.448366 H\n0.546992 0.954496 0.551634 H\n0.046992 0.954496 0.948366 H\n0.546992 0.545504 0.051634 H\n0.953008 0.454496 0.551634 H\n0.453008 0.045504 0.448366 H\n0.852078 0.118255 0.205010 H\n0.352078 0.381745 0.794990 H\n0.147922 0.618255 0.294990 H\n0.647922 0.881745 0.705010 H\n0.147922 0.881745 0.794990 H\n0.647922 0.618255 0.205010 H\n0.852078 0.381745 0.705010 H\n0.352078 0.118255 0.294990 H\n0.819715 0.110383 0.123381 H\n0.319715 0.389617 0.876619 H\n0.180285 0.610383 0.376619 H\n0.680285 0.889617 0.623381 H\n0.180285 0.889617 0.876619 H\n0.680285 0.610383 0.123381 H\n0.819715 0.389617 0.623381 H\n0.319715 0.110383 0.376619 H\n0.798563 0.037421 0.173542 H\n0.298563 0.462579 0.826458 H\n0.201437 0.537421 0.326458 H\n0.701437 0.962579 0.673542 H\n0.201437 0.962579 0.826458 H\n0.701437 0.537421 0.173542 H\n0.798563 0.462579 0.673542 H\n0.298563 0.037421 0.326458 H\n0.539830 0.004122 0.081981 C\n0.039830 0.495878 0.918019 C\n0.460170 0.504122 0.418019 C\n0.960170 0.995878 0.581981 C\n0.460170 0.995878 0.918019 C\n0.960170 0.504122 0.081981 C\n0.539830 0.495878 0.581981 C\n0.039830 0.004122 0.418019 C\n0.414938 0.940061 0.174394 C\n0.914938 0.559939 0.825606 C\n0.585062 0.440061 0.325606 C\n0.085062 0.059939 0.674394 C\n0.585062 0.059939 0.825606 C\n0.085062 0.440061 0.174394 C\n0.414938 0.559939 0.674394 C\n0.914938 0.940061 0.325606 C\n0.495712 0.251387 0.251077 C\n0.995712 0.248613 0.748923 C\n0.504288 0.751387 0.248923 C\n0.004288 0.748613 0.751077 C\n0.504288 0.748613 0.748923 C\n0.004288 0.751387 0.251077 C\n0.495712 0.248613 0.751077 C\n0.995712 0.251387 0.248923 C\n0.362978 0.313869 0.160492 C\n0.862978 0.186131 0.839508 C\n0.637022 0.813869 0.339508 C\n0.137021 0.686131 0.660492 C\n0.637022 0.686131 0.839508 C\n0.137021 0.813869 0.160492 C\n0.362978 0.186131 0.660492 C\n0.862978 0.313869 0.339508 C\n0.394633 0.192317 0.957259 C\n0.894633 0.307683 0.042741 C\n0.605367 0.692317 0.542741 C\n0.105367 0.807683 0.457259 C\n0.605367 0.807683 0.042741 C\n0.105367 0.692317 0.957259 C\n0.394633 0.307683 0.457259 C\n0.894633 0.192317 0.542741 C\n0.126205 0.187729 0.975953 C\n0.626205 0.312271 0.024047 C\n0.873795 0.687729 0.524047 C\n0.373795 0.812271 0.475953 C\n0.873795 0.812271 0.024047 C\n0.373795 0.687729 0.975953 C\n0.126205 0.312271 0.475953 C\n0.626205 0.187729 0.524047 C\n0.001630 0.011608 0.085069 C\n0.501630 0.488392 0.914931 C\n0.998370 0.511608 0.414931 C\n0.498370 0.988392 0.585069 C\n0.998370 0.988392 0.914931 C\n0.498370 0.511608 0.085069 C\n0.001630 0.488392 0.585069 C\n0.501630 0.011608 0.414931 C\n0.855422 0.084733 0.164984 C\n0.355422 0.415267 0.835016 C\n0.144578 0.584733 0.335016 C\n0.644578 0.915267 0.664984 C\n0.144578 0.915267 0.835016 C\n0.644578 0.584733 0.164984 C\n0.855422 0.415267 0.664984 C\n0.355422 0.084733 0.335016 C\n0.456585 0.024673 0.151796 S\n0.956585 0.475327 0.848204 S\n0.543415 0.524673 0.348204 S\n0.043415 0.975327 0.651796 S\n0.543415 0.975327 0.848204 S\n0.043415 0.524673 0.151796 S\n0.456585 0.475327 0.651796 S\n0.956585 0.024673 0.348204 S\n0.440042 0.233049 0.175507 S\n0.940042 0.266951 0.824493 S\n0.559958 0.733049 0.324493 S\n0.059958 0.766951 0.675507 S\n0.559958 0.766951 0.824493 S\n0.059958 0.733049 0.175507 S\n0.440042 0.266951 0.675507 S\n0.940042 0.233049 0.324493 S\n0.276099 0.145627 0.001923 S\n0.776099 0.354373 0.998077 S\n0.723901 0.645627 0.498077 S\n0.223901 0.854373 0.501923 S\n0.723901 0.854373 0.998077 S\n0.223901 0.645627 0.001923 S\n0.276099 0.354373 0.501923 S\n0.776099 0.145627 0.498077 S\n0.026482 0.057932 0.154450 S\n0.526482 0.442068 0.845550 S\n0.973518 0.557932 0.345550 S\n0.473518 0.942068 0.654450 S\n0.973518 0.942068 0.845550 S\n0.473518 0.557932 0.154450 S\n0.026482 0.442068 0.654450 S\n0.526482 0.057932 0.345550 S\n0.779321 0.888260 0.176174 Cl\n0.279321 0.611740 0.823826 Cl\n0.220679 0.388260 0.323826 Cl\n0.720679 0.111740 0.676174 Cl\n0.220679 0.111740 0.823826 Cl\n0.720679 0.388260 0.176174 Cl\n0.779321 0.611740 0.676174 Cl\n0.279321 0.888260 0.323826 Cl\n0.745737 0.124041 0.994247 Cl\n0.245737 0.375959 0.005753 Cl\n0.254263 0.624041 0.505753 Cl\n0.754263 0.875959 0.494247 Cl\n0.254263 0.875959 0.005753 Cl\n0.754263 0.624041 0.994247 Cl\n0.745737 0.375959 0.494247 Cl\n0.245737 0.124041 0.505753 Cl\n0.318085 0.054522 0.132610 O\n0.818085 0.445478 0.867390 O\n0.681915 0.554522 0.367390 O\n0.181915 0.945478 0.632610 O\n0.681915 0.945478 0.867390 O\n0.181915 0.554522 0.132610 O\n0.318085 0.445478 0.632610 O\n0.818085 0.054522 0.367390 O\n0.322328 0.181267 0.185434 O\n0.822328 0.318733 0.814566 O\n0.677672 0.681267 0.314566 O\n0.177672 0.818733 0.685434 O\n0.677672 0.818733 0.814566 O\n0.177672 0.681267 0.185434 O\n0.322328 0.318733 0.685434 O\n0.822328 0.181267 0.314566 O\n0.301487 0.172735 0.067482 O\n0.801487 0.327265 0.932518 O\n0.698513 0.672735 0.432518 O\n0.198513 0.827265 0.567482 O\n0.698513 0.827265 0.932518 O\n0.198513 0.672735 0.067482 O\n0.301487 0.327265 0.567482 O\n0.801487 0.172735 0.432518 O\n0.098879 0.125668 0.137021 O\n0.598879 0.374332 0.862979 O\n0.901121 0.625668 0.362979 O\n0.401121 0.874332 0.637021 O\n0.901121 0.874332 0.862979 O\n0.401121 0.625668 0.137021 O\n0.098879 0.374332 0.637021 O\n0.598879 0.125668 0.362979 O\n",
"nsites": 344,
"nelements": 6,
"elements": [
"Be",
"H",
"C",
"S",
"Cl",
"O"
],
"chemical_system": "Be-C-Cl-H-O-S",
"density": 1.2270542391383292,
"density_atomic": 0.08096487240324905,
"volume": 4248.756155468178,
"volume_molar": 7.437967332309829,
"formula_full": "Be8 H192 C64 S32 Cl16 O32",
"formula_reduced": "BeH24C8S4(ClO2)2",
"formula_anonymous": "AB2C4D4E8F24",
"energy": -1758.84253376,
"energy_per_atom": -5.112914342325581,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1727.03453376,
"band_gap": 3.6696,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0275353,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.883000Z",
"spacegroup": 61
},
{
"id": "mp-1205257",
"created_at": "2022-09-04T14:41:29.404956Z",
"structure_string": "Cd8 Si24 P8 H216 C72 I16\n1.0\n15.867575 0.000000 0.000000\n0.000000 16.694187 0.000000\n0.000000 0.000000 19.045762\nCd Si P H C I\n8 24 8 216 72 16\ndirect\n0.309011 0.778552 0.329406 Cd\n0.190989 0.221448 0.829406 Cd\n0.809011 0.721448 0.670594 Cd\n0.690989 0.278552 0.170594 Cd\n0.130390 0.743345 0.171425 Cd\n0.369610 0.256655 0.671425 Cd\n0.630390 0.756655 0.828575 Cd\n0.869610 0.243345 0.328575 Cd\n0.547058 0.782703 0.396722 Si\n0.952942 0.217297 0.896722 Si\n0.047058 0.717297 0.603278 Si\n0.452942 0.282703 0.103278 Si\n0.500428 0.667262 0.231935 Si\n0.999572 0.332738 0.731935 Si\n0.000428 0.832738 0.768065 Si\n0.499572 0.167262 0.268065 Si\n0.427535 0.587651 0.408466 Si\n0.072465 0.412349 0.908466 Si\n0.927535 0.912349 0.591534 Si\n0.572465 0.087651 0.091534 Si\n0.997948 0.919322 0.090055 Si\n0.502052 0.080678 0.590055 Si\n0.497948 0.580678 0.909945 Si\n0.002052 0.419322 0.409945 Si\n0.929910 0.838896 0.268644 Si\n0.570090 0.161104 0.768644 Si\n0.429910 0.661104 0.731356 Si\n0.070090 0.338896 0.231356 Si\n0.892089 0.715542 0.106136 Si\n0.607911 0.284458 0.606136 Si\n0.392089 0.784458 0.893864 Si\n0.107911 0.215542 0.393864 Si\n0.450710 0.700774 0.341376 P\n0.049290 0.299226 0.841376 P\n0.950710 0.799226 0.658624 P\n0.549290 0.200774 0.158624 P\n0.981672 0.806954 0.159213 P\n0.518328 0.193046 0.659213 P\n0.481672 0.693046 0.840787 P\n0.018328 0.306954 0.340787 P\n0.458932 0.807846 0.502460 H\n0.041068 0.192154 0.002460 H\n0.958932 0.692154 0.497540 H\n0.541068 0.307846 0.997540 H\n0.568118 0.825522 0.518418 H\n0.931882 0.174478 0.018418 H\n0.068118 0.674478 0.481582 H\n0.431882 0.325522 0.981582 H\n0.529807 0.726078 0.518110 H\n0.970193 0.273922 0.018110 H\n0.029807 0.773922 0.481890 H\n0.470193 0.226078 0.981890 H\n0.670004 0.687634 0.403312 H\n0.829996 0.312366 0.903312 H\n0.170004 0.812366 0.596688 H\n0.329996 0.187634 0.096688 H\n0.700945 0.789450 0.407892 H\n0.799055 0.210550 0.907892 H\n0.200945 0.710550 0.592108 H\n0.299055 0.289450 0.092108 H\n0.674151 0.747181 0.325334 H\n0.825849 0.252819 0.825334 H\n0.174151 0.752819 0.674666 H\n0.325849 0.247181 0.174666 H\n0.471766 0.910740 0.370586 H\n0.028234 0.089260 0.870586 H\n0.971766 0.589260 0.629414 H\n0.528234 0.410740 0.129414 H\n0.547942 0.889686 0.303840 H\n0.952058 0.110314 0.803840 H\n0.047942 0.610314 0.696160 H\n0.452058 0.389686 0.196160 H\n0.581236 0.925299 0.387298 H\n0.918764 0.074701 0.887297 H\n0.081236 0.574701 0.612703 H\n0.418764 0.425299 0.112702 H\n0.593159 0.788244 0.216295 H\n0.906841 0.211756 0.716295 H\n0.093159 0.711756 0.783705 H\n0.406841 0.288244 0.283705 H\n0.488111 0.807086 0.186632 H\n0.011889 0.192914 0.686632 H\n0.988111 0.692914 0.813368 H\n0.511889 0.307086 0.313368 H\n0.558019 0.747987 0.135284 H\n0.941981 0.252013 0.635284 H\n0.058019 0.752013 0.864716 H\n0.441981 0.247987 0.364716 H\n0.386838 0.568638 0.201260 H\n0.113162 0.431362 0.701260 H\n0.886838 0.931362 0.798740 H\n0.613162 0.068638 0.298740 H\n0.432830 0.614402 0.126228 H\n0.067170 0.385598 0.626228 H\n0.932830 0.885598 0.873772 H\n0.567170 0.114402 0.373772 H\n0.357323 0.667650 0.176754 H\n0.142677 0.332350 0.676754 H\n0.857323 0.832350 0.823246 H\n0.642677 0.167650 0.323246 H\n0.643166 0.614871 0.266023 H\n0.856834 0.385129 0.766023 H\n0.143166 0.885129 0.733977 H\n0.356834 0.114871 0.233977 H\n0.608538 0.576578 0.183850 H\n0.891462 0.423422 0.683850 H\n0.108538 0.923422 0.816150 H\n0.391462 0.076578 0.316150 H\n0.567732 0.536155 0.262871 H\n0.932268 0.463845 0.762871 H\n0.067732 0.963845 0.737129 H\n0.432268 0.036155 0.237129 H\n0.316521 0.527858 0.330650 H\n0.183479 0.472142 0.830650 H\n0.816521 0.972142 0.669350 H\n0.683479 0.027858 0.169350 H\n0.365993 0.456249 0.386783 H\n0.134007 0.543751 0.886783 H\n0.865993 0.043751 0.613217 H\n0.634007 0.956249 0.113217 H\n0.418228 0.488957 0.309315 H\n0.081772 0.511043 0.809315 H\n0.918228 0.011043 0.690685 H\n0.581772 0.988957 0.190685 H\n0.378827 0.662283 0.515370 H\n0.121173 0.337717 0.015370 H\n0.878827 0.837717 0.484630 H\n0.621173 0.162283 0.984630 H\n0.338445 0.562391 0.511229 H\n0.161555 0.437609 0.011229 H\n0.838445 0.937609 0.488771 H\n0.661555 0.062391 0.988771 H\n0.292938 0.639501 0.458610 H\n0.207062 0.360499 0.958610 H\n0.792938 0.860499 0.541390 H\n0.707062 0.139501 0.041390 H\n0.561048 0.588593 0.480995 H\n0.938952 0.411407 0.980995 H\n0.061048 0.911407 0.519005 H\n0.438952 0.088593 0.019005 H\n0.572454 0.528605 0.404305 H\n0.927546 0.471395 0.904305 H\n0.072454 0.971395 0.595695 H\n0.427546 0.028605 0.095695 H\n0.512055 0.493099 0.476459 H\n0.987945 0.506901 0.976459 H\n0.012055 0.006901 0.523541 H\n0.487945 0.993099 0.023541 H\n0.133332 0.875181 0.034805 H\n0.366668 0.124819 0.534805 H\n0.633332 0.624819 0.965195 H\n0.866668 0.375180 0.465195 H\n0.078740 0.946782 0.983055 H\n0.421260 0.053218 0.483055 H\n0.578740 0.553218 0.016945 H\n0.921260 0.446782 0.516945 H\n0.045818 0.844345 0.982854 H\n0.454182 0.155655 0.482854 H\n0.545818 0.655655 0.017146 H\n0.954182 0.344345 0.517146 H\n0.850801 0.971840 0.097789 H\n0.649199 0.028160 0.597789 H\n0.350801 0.528160 0.902211 H\n0.149199 0.471840 0.402211 H\n0.861292 0.907556 0.023556 H\n0.638708 0.092444 0.523556 H\n0.361292 0.592444 0.976444 H\n0.138708 0.407556 0.476444 H\n0.903680 0.005933 0.021318 H\n0.596320 0.994067 0.521318 H\n0.403680 0.494067 0.978682 H\n0.096320 0.505933 0.478682 H\n0.006704 0.022013 0.186068 H\n0.493296 0.977987 0.686068 H\n0.506704 0.477987 0.813932 H\n0.993296 0.522013 0.313932 H\n0.058144 0.052372 0.107565 H\n0.441856 0.947628 0.607565 H\n0.558144 0.447628 0.892435 H\n0.941856 0.552372 0.392435 H\n0.108867 0.983452 0.164927 H\n0.391133 0.016548 0.664927 H\n0.608867 0.516548 0.835073 H\n0.891133 0.483452 0.335073 H\n0.783210 0.880588 0.235228 H\n0.716790 0.119412 0.735228 H\n0.283210 0.619412 0.764772 H\n0.216790 0.380588 0.264772 H\n0.851664 0.965202 0.238508 H\n0.648336 0.034798 0.738508 H\n0.351664 0.534798 0.761492 H\n0.148336 0.465202 0.261492 H\n0.815755 0.920942 0.317437 H\n0.684245 0.079058 0.817437 H\n0.315755 0.579058 0.682563 H\n0.184245 0.420942 0.182563 H\n0.846285 0.712132 0.285745 H\n0.653715 0.287868 0.785745 H\n0.346285 0.787868 0.714255 H\n0.153715 0.212132 0.214255 H\n0.877622 0.756684 0.366088 H\n0.622378 0.243316 0.866088 H\n0.377622 0.743316 0.633912 H\n0.122378 0.256684 0.133912 H\n0.951979 0.700851 0.316351 H\n0.548021 0.299149 0.816351 H\n0.451979 0.799149 0.683649 H\n0.048021 0.200851 0.183649 H\n0.035709 0.945417 0.298425 H\n0.464291 0.054583 0.798425 H\n0.535709 0.554583 0.701575 H\n0.964291 0.445417 0.201575 H\n0.072200 0.849051 0.324797 H\n0.427800 0.150949 0.824797 H\n0.572200 0.650949 0.675203 H\n0.927800 0.349051 0.175203 H\n0.992173 0.898457 0.373697 H\n0.507827 0.101543 0.873697 H\n0.492173 0.601543 0.626303 H\n0.007827 0.398457 0.126303 H\n0.763328 0.742800 0.178720 H\n0.736672 0.257200 0.678720 H\n0.263328 0.757200 0.821280 H\n0.236672 0.242800 0.321280 H\n0.738939 0.698929 0.096230 H\n0.761061 0.301071 0.596230 H\n0.238939 0.801071 0.903770 H\n0.261061 0.198929 0.403770 H\n0.763033 0.802478 0.100693 H\n0.736967 0.197522 0.600693 H\n0.263033 0.697522 0.899307 H\n0.236967 0.302478 0.399307 H\n0.977687 0.695071 0.997757 H\n0.522313 0.304929 0.497757 H\n0.477687 0.804929 0.002243 H\n0.022313 0.195071 0.502243 H\n0.900048 0.771737 0.984081 H\n0.599952 0.228263 0.484081 H\n0.400048 0.728263 0.015919 H\n0.099952 0.271737 0.515919 H\n0.869472 0.669863 0.985796 H\n0.630528 0.330137 0.485796 H\n0.369472 0.830137 0.014204 H\n0.130528 0.169863 0.514204 H\n0.901105 0.611009 0.200680 H\n0.598895 0.388991 0.700680 H\n0.401105 0.888991 0.799320 H\n0.098895 0.111009 0.299320 H\n0.979711 0.595903 0.134633 H\n0.520289 0.404097 0.634633 H\n0.479711 0.904097 0.865367 H\n0.020289 0.095903 0.365367 H\n0.872621 0.570555 0.117651 H\n0.627379 0.429445 0.617651 H\n0.372621 0.929445 0.882349 H\n0.127379 0.070555 0.382349 H\n0.522745 0.784809 0.492917 C\n0.977255 0.215191 0.992917 C\n0.022745 0.715191 0.507083 C\n0.477255 0.284809 0.007083 C\n0.657884 0.747334 0.381394 C\n0.842116 0.252666 0.881394 C\n0.157884 0.752666 0.618606 C\n0.342116 0.247334 0.118606 C\n0.535123 0.886612 0.360334 C\n0.964877 0.113388 0.860334 C\n0.035123 0.613388 0.639666 C\n0.464877 0.386612 0.139666 C\n0.538546 0.762076 0.189441 C\n0.961454 0.237924 0.689441 C\n0.038546 0.737924 0.810559 C\n0.461454 0.262076 0.310559 C\n0.410299 0.625541 0.180097 C\n0.089701 0.374459 0.680097 C\n0.910299 0.874459 0.819903 C\n0.589701 0.125541 0.319903 C\n0.588090 0.591991 0.237482 C\n0.911910 0.408009 0.737482 C\n0.088090 0.908009 0.762518 C\n0.411910 0.091991 0.262518 C\n0.377243 0.508455 0.352432 C\n0.122757 0.491545 0.852432 C\n0.877243 0.991545 0.647568 C\n0.622757 0.008455 0.147568 C\n0.352459 0.616650 0.480221 C\n0.147541 0.383350 0.980221 C\n0.852459 0.883350 0.519779 C\n0.647541 0.116650 0.019779 C\n0.528317 0.546951 0.445705 C\n0.971683 0.453049 0.945705 C\n0.028317 0.953049 0.554295 C\n0.471683 0.046951 0.054295 C\n0.070573 0.892844 0.015791 C\n0.429427 0.107156 0.515791 C\n0.570573 0.607156 0.984209 C\n0.929427 0.392844 0.484209 C\n0.893240 0.953370 0.055273 C\n0.606760 0.046630 0.555273 C\n0.393240 0.546630 0.944727 C\n0.106760 0.453370 0.444727 C\n0.047513 0.001282 0.143260 C\n0.452487 0.998718 0.643260 C\n0.547513 0.498718 0.856740 C\n0.952487 0.501282 0.356740 C\n0.836446 0.907620 0.263414 C\n0.663554 0.092380 0.763414 C\n0.336446 0.592380 0.736586 C\n0.163554 0.407620 0.236586 C\n0.898632 0.742496 0.312319 C\n0.601368 0.257504 0.812319 C\n0.398632 0.757504 0.687681 C\n0.101368 0.242496 0.187681 C\n0.016312 0.887488 0.320274 C\n0.483688 0.112512 0.820274 C\n0.516312 0.612512 0.679726 C\n0.983688 0.387488 0.179726 C\n0.779138 0.743562 0.122658 C\n0.720862 0.256438 0.622658 C\n0.279138 0.756438 0.877342 C\n0.220862 0.243562 0.377342 C\n0.912854 0.713925 0.009347 C\n0.587146 0.286075 0.509347 C\n0.412854 0.786075 0.990653 C\n0.087146 0.213925 0.490653 C\n0.914067 0.614116 0.144194 C\n0.585933 0.385884 0.644194 C\n0.414067 0.885884 0.855806 C\n0.085933 0.114116 0.355806 C\n0.166456 0.667879 0.307659 I\n0.333544 0.332121 0.807659 I\n0.666456 0.832121 0.692341 I\n0.833544 0.167879 0.192341 I\n0.271300 0.854969 0.193955 I\n0.228700 0.145031 0.693955 I\n0.771300 0.645031 0.806045 I\n0.728700 0.354969 0.306045 I\n0.274259 0.887798 0.435434 I\n0.225741 0.112202 0.935434 I\n0.774259 0.612202 0.564566 I\n0.725741 0.387798 0.064566 I\n0.170358 0.635343 0.064795 I\n0.329642 0.364657 0.564795 I\n0.670358 0.864657 0.935205 I\n0.829642 0.135343 0.435205 I\n",
"nsites": 344,
"nelements": 6,
"elements": [
"Cd",
"Si",
"P",
"H",
"C",
"I"
],
"chemical_system": "C-Cd-H-I-P-Si",
"density": 1.6239838971577456,
"density_atomic": 0.06818427953308358,
"volume": 5045.151204290255,
"volume_molar": 8.832154275499835,
"formula_full": "Cd8 Si24 P8 H216 C72 I16",
"formula_reduced": "CdSi3PH27C9I2",
"formula_anonymous": "ABC2D3E9F27",
"energy": -1695.48390826,
"energy_per_atom": -4.928732291453488,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1689.41990826,
"band_gap": 3.275,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0204598,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.043000Z",
"spacegroup": 19
},
{
"id": "mp-1198755",
"created_at": "2022-09-04T14:47:38.558559Z",
"structure_string": "Cd8 Si24 As8 H216 C72 I16\n1.0\n15.974988 0.000000 0.000000\n0.000000 16.772455 0.000000\n0.000000 0.000000 19.225889\nCd Si As H C I\n8 24 8 216 72 16\ndirect\n0.304924 0.218742 0.329201 Cd\n0.195076 0.781258 0.829201 Cd\n0.804924 0.281258 0.670799 Cd\n0.695076 0.718742 0.170799 Cd\n0.134188 0.257999 0.171248 Cd\n0.365812 0.742001 0.671248 Cd\n0.634188 0.242001 0.828752 Cd\n0.865812 0.757999 0.328752 Cd\n0.550499 0.216356 0.398762 Si\n0.949501 0.783644 0.898762 Si\n0.050499 0.283644 0.601238 Si\n0.449501 0.716356 0.101238 Si\n0.425296 0.417319 0.410091 Si\n0.074704 0.582681 0.910091 Si\n0.925296 0.082681 0.589909 Si\n0.574704 0.917319 0.089909 Si\n0.501843 0.334578 0.228246 Si\n0.998157 0.665422 0.728246 Si\n0.001843 0.165422 0.771754 Si\n0.498157 0.834578 0.271754 Si\n0.998364 0.075589 0.087338 Si\n0.501636 0.924411 0.587338 Si\n0.498364 0.424411 0.912662 Si\n0.001636 0.575589 0.412662 Si\n0.888311 0.286454 0.103933 Si\n0.611689 0.713546 0.603933 Si\n0.388311 0.213546 0.896067 Si\n0.111689 0.786454 0.396067 Si\n0.927734 0.159791 0.271991 Si\n0.572266 0.840209 0.771991 Si\n0.427734 0.340209 0.728009 Si\n0.072266 0.659791 0.228009 Si\n0.448967 0.299339 0.341030 As\n0.051033 0.700661 0.841030 As\n0.948967 0.200661 0.658970 As\n0.551033 0.799339 0.158970 As\n0.982269 0.192617 0.158996 As\n0.517731 0.807383 0.658996 As\n0.482269 0.307383 0.841004 As\n0.017731 0.692617 0.341004 As\n0.468588 0.179599 0.503854 H\n0.031412 0.820401 0.003854 H\n0.968588 0.320401 0.496146 H\n0.531412 0.679599 0.996146 H\n0.516812 0.274620 0.515833 H\n0.983188 0.725380 0.015833 H\n0.016812 0.225380 0.484167 H\n0.483188 0.774620 0.984167 H\n0.578045 0.187134 0.522158 H\n0.921955 0.812866 0.022158 H\n0.078045 0.312866 0.477842 H\n0.421955 0.687134 0.977842 H\n0.676028 0.255322 0.328272 H\n0.823972 0.744678 0.828272 H\n0.176028 0.244678 0.671728 H\n0.323972 0.755322 0.171728 H\n0.703516 0.213232 0.409940 H\n0.796484 0.786768 0.909940 H\n0.203516 0.286768 0.590060 H\n0.296484 0.713232 0.090060 H\n0.669901 0.313738 0.405884 H\n0.830099 0.686262 0.905884 H\n0.169901 0.186262 0.594116 H\n0.330099 0.813738 0.094116 H\n0.550133 0.111028 0.305773 H\n0.949867 0.888972 0.805773 H\n0.050133 0.388972 0.694227 H\n0.449867 0.611028 0.194227 H\n0.478063 0.087682 0.373849 H\n0.021937 0.912318 0.873849 H\n0.978063 0.412318 0.626151 H\n0.521937 0.587682 0.126151 H\n0.587807 0.074819 0.386774 H\n0.912193 0.925181 0.886774 H\n0.087807 0.425181 0.613226 H\n0.412193 0.574819 0.113226 H\n0.289491 0.371653 0.460514 H\n0.210509 0.628347 0.960514 H\n0.789491 0.128347 0.539486 H\n0.710509 0.871653 0.039486 H\n0.343722 0.438578 0.516778 H\n0.156278 0.561422 0.016778 H\n0.843722 0.061422 0.483222 H\n0.656278 0.938578 0.983222 H\n0.374948 0.336320 0.511309 H\n0.125052 0.663680 0.011309 H\n0.874948 0.163680 0.488691 H\n0.625052 0.836320 0.988691 H\n0.573208 0.467913 0.406941 H\n0.926792 0.532087 0.906941 H\n0.073208 0.032087 0.593059 H\n0.426792 0.967913 0.093059 H\n0.553607 0.416122 0.486083 H\n0.946393 0.583878 0.986083 H\n0.053607 0.083878 0.513917 H\n0.446393 0.916122 0.013917 H\n0.512133 0.513243 0.473378 H\n0.987867 0.486757 0.973378 H\n0.012133 0.986757 0.526622 H\n0.487867 0.013243 0.026622 H\n0.418376 0.518537 0.314302 H\n0.081624 0.481463 0.814302 H\n0.918376 0.981463 0.685698 H\n0.581624 0.018537 0.185698 H\n0.357857 0.545688 0.388267 H\n0.142143 0.454312 0.888267 H\n0.857857 0.954312 0.611733 H\n0.642143 0.045688 0.111733 H\n0.318243 0.473794 0.328322 H\n0.181757 0.526206 0.828322 H\n0.818243 0.026206 0.671678 H\n0.681757 0.973794 0.171678 H\n0.637738 0.391262 0.272225 H\n0.862262 0.608738 0.772225 H\n0.137738 0.108738 0.727775 H\n0.362262 0.891262 0.227775 H\n0.566384 0.468337 0.249349 H\n0.933616 0.531663 0.749349 H\n0.066384 0.031663 0.750651 H\n0.433616 0.968337 0.250651 H\n0.619664 0.414781 0.183376 H\n0.880336 0.585219 0.683376 H\n0.119664 0.085219 0.816624 H\n0.380336 0.914781 0.316624 H\n0.434547 0.397420 0.127073 H\n0.065453 0.602580 0.627073 H\n0.934547 0.102580 0.872927 H\n0.565453 0.897420 0.372927 H\n0.381457 0.426723 0.204114 H\n0.118543 0.573277 0.704114 H\n0.881457 0.073277 0.795886 H\n0.618543 0.926723 0.295886 H\n0.363608 0.330582 0.168122 H\n0.136392 0.669418 0.668122 H\n0.863608 0.169418 0.831878 H\n0.636392 0.830582 0.331878 H\n0.591833 0.212363 0.214043 H\n0.908167 0.787637 0.714043 H\n0.091833 0.287637 0.785957 H\n0.408167 0.712363 0.285957 H\n0.559495 0.252813 0.133161 H\n0.940505 0.747187 0.633161 H\n0.059495 0.247187 0.866839 H\n0.440505 0.752813 0.366839 H\n0.487597 0.195981 0.183448 H\n0.012403 0.804019 0.683447 H\n0.987597 0.304019 0.816553 H\n0.512403 0.695981 0.316553 H\n0.861190 0.087619 0.023825 H\n0.638810 0.912381 0.523825 H\n0.361190 0.412381 0.976175 H\n0.138810 0.587619 0.476175 H\n0.853005 0.021744 0.096329 H\n0.646995 0.978256 0.596329 H\n0.353005 0.478256 0.903671 H\n0.146995 0.521744 0.403671 H\n0.903763 0.989996 0.019046 H\n0.596237 0.010004 0.519046 H\n0.403763 0.510004 0.980954 H\n0.096237 0.489996 0.480954 H\n0.008730 0.972347 0.181428 H\n0.491270 0.027653 0.681428 H\n0.508730 0.527653 0.818572 H\n0.991270 0.472347 0.318572 H\n0.108716 0.015997 0.163472 H\n0.391284 0.984003 0.663472 H\n0.608716 0.484003 0.836528 H\n0.891284 0.515997 0.336528 H\n0.064639 0.945447 0.104977 H\n0.435361 0.054553 0.604977 H\n0.564639 0.554553 0.895023 H\n0.935361 0.445447 0.395023 H\n0.042714 0.150800 0.980694 H\n0.457286 0.849200 0.480694 H\n0.542714 0.349200 0.019306 H\n0.957286 0.650800 0.519306 H\n0.082004 0.050948 0.982015 H\n0.417996 0.949052 0.482015 H\n0.582004 0.449052 0.017985 H\n0.917996 0.550948 0.517985 H\n0.130441 0.125820 0.033488 H\n0.369559 0.874180 0.533488 H\n0.630441 0.374180 0.966512 H\n0.869559 0.625820 0.466512 H\n0.762365 0.256192 0.177038 H\n0.737635 0.743808 0.677038 H\n0.262365 0.243808 0.822962 H\n0.237635 0.756192 0.322962 H\n0.759412 0.200764 0.097571 H\n0.740588 0.799236 0.597571 H\n0.259412 0.299236 0.902429 H\n0.240589 0.700764 0.402429 H\n0.735951 0.304050 0.097585 H\n0.764049 0.695950 0.597585 H\n0.235951 0.195950 0.902415 H\n0.264049 0.804050 0.402415 H\n0.891426 0.391782 0.196413 H\n0.608574 0.608218 0.696413 H\n0.391426 0.108218 0.803587 H\n0.108574 0.891782 0.303587 H\n0.874320 0.431931 0.112093 H\n0.625680 0.568069 0.612093 H\n0.374320 0.068069 0.887907 H\n0.125680 0.931931 0.387907 H\n0.977106 0.402887 0.137435 H\n0.522894 0.597113 0.637435 H\n0.477106 0.097113 0.862565 H\n0.022894 0.902887 0.362565 H\n0.867372 0.330178 0.983625 H\n0.632628 0.669822 0.483625 H\n0.367372 0.169822 0.016375 H\n0.132628 0.830178 0.516375 H\n0.897379 0.228617 0.983901 H\n0.602621 0.771383 0.483901 H\n0.397379 0.271383 0.016099 H\n0.102621 0.728617 0.516099 H\n0.974549 0.304835 0.997120 H\n0.525451 0.695165 0.497120 H\n0.474549 0.195165 0.002880 H\n0.025451 0.804835 0.502880 H\n0.064413 0.152058 0.334821 H\n0.435587 0.847942 0.834821 H\n0.564413 0.347942 0.665179 H\n0.935587 0.652058 0.165179 H\n0.040195 0.058604 0.295939 H\n0.459805 0.941396 0.795939 H\n0.540195 0.441396 0.704061 H\n0.959805 0.558604 0.204061 H\n0.986688 0.089167 0.372254 H\n0.513312 0.910833 0.872254 H\n0.486688 0.410833 0.627746 H\n0.013312 0.589167 0.127746 H\n0.856542 0.293566 0.282900 H\n0.643458 0.706434 0.782900 H\n0.356542 0.206434 0.717100 H\n0.143458 0.793566 0.217100 H\n0.953873 0.291260 0.328093 H\n0.546127 0.708740 0.828093 H\n0.453873 0.208740 0.671907 H\n0.046127 0.791260 0.171907 H\n0.864317 0.243024 0.363620 H\n0.635683 0.756976 0.863620 H\n0.364317 0.256976 0.636380 H\n0.135683 0.743024 0.136380 H\n0.849880 0.036239 0.237298 H\n0.650120 0.963761 0.737298 H\n0.349880 0.463761 0.762702 H\n0.150120 0.536239 0.262702 H\n0.781347 0.119978 0.239019 H\n0.718653 0.880022 0.739019 H\n0.281347 0.380022 0.760981 H\n0.218653 0.619978 0.260981 H\n0.815262 0.074807 0.318036 H\n0.684738 0.925193 0.818036 H\n0.315262 0.425193 0.681964 H\n0.184738 0.574807 0.181964 H\n0.525406 0.214763 0.493990 C\n0.974594 0.785237 0.993990 C\n0.025406 0.285237 0.506010 C\n0.474594 0.714763 0.006010 C\n0.659678 0.254202 0.383745 C\n0.840322 0.745798 0.883745 C\n0.159678 0.245798 0.616255 C\n0.340322 0.754202 0.116255 C\n0.540035 0.112980 0.362212 C\n0.959965 0.887020 0.862212 C\n0.040035 0.387020 0.637788 C\n0.459965 0.612980 0.137788 C\n0.351377 0.387322 0.481362 C\n0.148623 0.612678 0.981362 C\n0.851377 0.112678 0.518638 C\n0.648623 0.887322 0.018638 C\n0.526018 0.456228 0.447188 C\n0.973982 0.543772 0.947188 C\n0.026018 0.043772 0.552812 C\n0.473982 0.956228 0.052812 C\n0.375240 0.495556 0.353970 C\n0.124760 0.504444 0.853970 C\n0.875240 0.004444 0.646030 C\n0.624760 0.995556 0.146030 C\n0.589447 0.408941 0.234667 C\n0.910553 0.591059 0.734667 C\n0.089447 0.091059 0.765333 C\n0.410553 0.908941 0.265333 C\n0.411504 0.376233 0.177857 C\n0.088496 0.623767 0.677857 C\n0.911504 0.123767 0.822143 C\n0.588496 0.876233 0.322143 C\n0.538790 0.239584 0.186640 C\n0.961210 0.760416 0.686640 C\n0.038790 0.260416 0.813360 C\n0.461210 0.739584 0.313360 C\n0.894066 0.041347 0.053762 C\n0.605934 0.958653 0.553762 C\n0.394066 0.458653 0.946238 C\n0.105934 0.541347 0.446238 C\n0.049720 0.995340 0.140231 C\n0.450280 0.004660 0.640231 C\n0.549720 0.504660 0.859769 C\n0.950280 0.495340 0.359769 C\n0.069804 0.104369 0.013955 C\n0.430196 0.895631 0.513955 C\n0.569804 0.395631 0.986045 C\n0.930196 0.604369 0.486045 C\n0.776408 0.258176 0.121164 C\n0.723592 0.741824 0.621164 C\n0.276408 0.241824 0.878836 C\n0.223592 0.758176 0.378836 C\n0.910501 0.387341 0.141721 C\n0.589499 0.612659 0.641721 C\n0.410501 0.112659 0.858279 C\n0.089499 0.887341 0.358279 C\n0.909775 0.286717 0.008178 C\n0.590225 0.713283 0.508178 C\n0.409775 0.213283 0.991822 C\n0.090225 0.786717 0.491822 C\n0.013415 0.110388 0.322727 C\n0.486585 0.889612 0.822727 C\n0.513415 0.389612 0.677273 C\n0.986585 0.610388 0.177273 C\n0.897889 0.256361 0.314905 C\n0.602111 0.743639 0.814905 C\n0.397889 0.243639 0.685095 C\n0.102111 0.756361 0.185095 C\n0.834814 0.091683 0.264996 C\n0.665186 0.908317 0.764996 C\n0.334814 0.408317 0.735004 C\n0.165186 0.591683 0.235004 C\n0.166010 0.331765 0.307380 I\n0.333990 0.668235 0.807380 I\n0.666010 0.168235 0.692620 I\n0.833990 0.831765 0.192620 I\n0.271784 0.144596 0.193749 I\n0.228216 0.855404 0.693749 I\n0.771784 0.355404 0.806251 I\n0.728216 0.644596 0.306251 I\n0.172201 0.365140 0.064937 I\n0.327799 0.634860 0.564937 I\n0.672201 0.134860 0.935063 I\n0.827799 0.865140 0.435063 I\n0.272569 0.110288 0.434727 I\n0.227431 0.889712 0.934727 I\n0.772569 0.389712 0.565273 I\n0.727431 0.610288 0.065273 I\n",
"nsites": 344,
"nelements": 6,
"elements": [
"Cd",
"Si",
"As",
"H",
"C",
"I"
],
"chemical_system": "As-C-Cd-H-I-Si",
"density": 1.7038270802763547,
"density_atomic": 0.06677821960663781,
"volume": 5151.380225863436,
"volume_molar": 9.018121171055292,
"formula_full": "Cd8 Si24 As8 H216 C72 I16",
"formula_reduced": "CdSi3AsH27C9I2",
"formula_anonymous": "ABC2D3E9F27",
"energy": -1687.21259428,
"energy_per_atom": -4.904687774069767,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1681.14859428,
"band_gap": 3.2149,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.022565,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.211000Z",
"spacegroup": 19
},
{
"id": "mp-1197910",
"created_at": "2022-09-04T14:43:20.685891Z",
"structure_string": "K8 Si32 H216 C72 O24\n1.0\n-7.866920 -13.625525 0.000465\n7.866547 -13.625310 0.000340\n-0.000301 -9.084269 22.241917\nK Si H C O\n8 32 216 72 24\ndirect\n0.937060 0.762863 0.707498 K\n0.762904 0.592639 0.707519 K\n0.592527 0.937030 0.707496 K\n0.062940 0.237137 0.292502 K\n0.237096 0.407361 0.292481 K\n0.407473 0.062970 0.292504 K\n0.708494 0.708525 0.874444 K\n0.291506 0.291475 0.125556 K\n0.574112 0.072012 0.824954 Si\n0.072002 0.528900 0.824961 Si\n0.528930 0.574107 0.824946 Si\n0.425888 0.927988 0.175046 Si\n0.927998 0.471100 0.175039 Si\n0.471070 0.425893 0.175054 Si\n0.792299 0.891166 0.890599 Si\n0.891145 0.425947 0.890593 Si\n0.425931 0.792297 0.890596 Si\n0.207701 0.108834 0.109401 Si\n0.108855 0.574053 0.109407 Si\n0.574069 0.207703 0.109404 Si\n0.826065 0.033351 0.739056 Si\n0.033371 0.401471 0.739064 Si\n0.401467 0.826088 0.739059 Si\n0.173935 0.966649 0.260944 Si\n0.966629 0.598529 0.260936 Si\n0.598533 0.173912 0.260941 Si\n0.970241 0.723329 0.547233 Si\n0.723327 0.759194 0.547222 Si\n0.759192 0.970250 0.547240 Si\n0.029759 0.276671 0.452767 Si\n0.276673 0.240806 0.452778 Si\n0.240808 0.029750 0.452760 Si\n0.734750 0.943971 0.800951 Si\n0.943984 0.520292 0.800942 Si\n0.520284 0.734767 0.800942 Si\n0.265250 0.056029 0.199049 Si\n0.056016 0.479708 0.199058 Si\n0.479716 0.265233 0.199058 Si\n0.801876 0.801890 0.594324 Si\n0.198124 0.198110 0.405676 Si\n0.474119 0.249882 0.840967 H\n0.249870 0.435007 0.840982 H\n0.435035 0.474104 0.840977 H\n0.525881 0.750118 0.159033 H\n0.750130 0.564993 0.159018 H\n0.564965 0.525896 0.159023 H\n0.598008 0.196759 0.852852 H\n0.196743 0.352363 0.852860 H\n0.352396 0.597992 0.852857 H\n0.401992 0.803241 0.147148 H\n0.803257 0.647637 0.147140 H\n0.647604 0.402008 0.147143 H\n0.575607 0.240572 0.778396 H\n0.240547 0.405407 0.778409 H\n0.405430 0.575596 0.778403 H\n0.424393 0.759428 0.221604 H\n0.759453 0.594593 0.221591 H\n0.594570 0.424404 0.221597 H\n0.506427 0.960968 0.907202 H\n0.960978 0.625396 0.907198 H\n0.625388 0.506419 0.907185 H\n0.493573 0.039032 0.092798 H\n0.039022 0.374604 0.092802 H\n0.374612 0.493581 0.092815 H\n0.537253 0.029258 0.937038 H\n0.029248 0.496451 0.937043 H\n0.496455 0.537249 0.937034 H\n0.462747 0.970742 0.062962 H\n0.970752 0.503549 0.062957 H\n0.503545 0.462751 0.062966 H\n0.425220 0.089927 0.908969 H\n0.089933 0.575886 0.908961 H\n0.575901 0.425193 0.908961 H\n0.574780 0.910073 0.091031 H\n0.910067 0.424114 0.091039 H\n0.424099 0.574807 0.091039 H\n0.785152 0.943550 0.981187 H\n0.943517 0.290124 0.981181 H\n0.290118 0.785137 0.981196 H\n0.214848 0.056450 0.018813 H\n0.056483 0.709876 0.018819 H\n0.709882 0.214863 0.018804 H\n0.764655 0.044078 0.917864 H\n0.044050 0.273417 0.917853 H\n0.273418 0.764640 0.917872 H\n0.235345 0.955922 0.082136 H\n0.955950 0.726583 0.082147 H\n0.726582 0.235360 0.082128 H\n0.666366 0.009492 0.960021 H\n0.009460 0.364132 0.960012 H\n0.364132 0.666356 0.960025 H\n0.333634 0.990508 0.039979 H\n0.990540 0.635868 0.039988 H\n0.635868 0.333644 0.039975 H\n0.967471 0.777054 0.848321 H\n0.777039 0.407168 0.848314 H\n0.407170 0.967474 0.848322 H\n0.032529 0.222946 0.151679 H\n0.222961 0.592832 0.151686 H\n0.592830 0.032526 0.151678 H\n0.960640 0.890442 0.853699 H\n0.890433 0.295242 0.853703 H\n0.295228 0.960651 0.853708 H\n0.039360 0.109558 0.146301 H\n0.109567 0.704758 0.146297 H\n0.704772 0.039349 0.146292 H\n0.960139 0.796176 0.919271 H\n0.796169 0.324421 0.919269 H\n0.324424 0.960134 0.919272 H\n0.039861 0.203824 0.080729 H\n0.203831 0.675579 0.080731 H\n0.675576 0.039866 0.080728 H\n0.904748 0.141476 0.734820 H\n0.141493 0.218887 0.734829 H\n0.218887 0.904781 0.734827 H\n0.095252 0.858524 0.265180 H\n0.858507 0.781113 0.265171 H\n0.781113 0.095219 0.265173 H\n0.805988 0.148121 0.798406 H\n0.148123 0.247444 0.798410 H\n0.247449 0.806006 0.798412 H\n0.194012 0.851879 0.201594 H\n0.851877 0.752556 0.201590 H\n0.752551 0.193994 0.201588 H\n0.925267 0.043180 0.799518 H\n0.043184 0.231977 0.799530 H\n0.231993 0.925288 0.799525 H\n0.074733 0.956820 0.200482 H\n0.956816 0.768023 0.200470 H\n0.768007 0.074712 0.200475 H\n0.727316 0.110291 0.656904 H\n0.110287 0.505481 0.656915 H\n0.505449 0.727326 0.656919 H\n0.272684 0.889709 0.343096 H\n0.889713 0.494519 0.343085 H\n0.494551 0.272674 0.343081 H\n0.697887 0.199986 0.698513 H\n0.200001 0.403624 0.698507 H\n0.403598 0.697873 0.698517 H\n0.302113 0.800014 0.301487 H\n0.799999 0.596376 0.301493 H\n0.596402 0.302127 0.301483 H\n0.811052 0.163180 0.644183 H\n0.163181 0.381591 0.644184 H\n0.381562 0.811059 0.644184 H\n0.188948 0.836820 0.355817 H\n0.836819 0.618409 0.355816 H\n0.618438 0.188941 0.355816 H\n0.989505 0.547457 0.591694 H\n0.547462 0.871316 0.591685 H\n0.871342 0.989508 0.591698 H\n0.010495 0.452543 0.408306 H\n0.452538 0.128684 0.408315 H\n0.128658 0.010492 0.408302 H\n0.976223 0.584105 0.515448 H\n0.584109 0.924204 0.515439 H\n0.924214 0.976226 0.515451 H\n0.023777 0.415895 0.484552 H\n0.415891 0.075796 0.484561 H\n0.075786 0.023774 0.484549 H\n0.092517 0.549554 0.532187 H\n0.549537 0.825737 0.532179 H\n0.825746 0.092518 0.532190 H\n0.907483 0.450446 0.467813 H\n0.450463 0.174263 0.467821 H\n0.174254 0.907482 0.467810 H\n0.096960 0.724209 0.450300 H\n0.724230 0.728537 0.450283 H\n0.728529 0.096966 0.450297 H\n0.903040 0.275791 0.549700 H\n0.275770 0.271463 0.549717 H\n0.271471 0.903034 0.549703 H\n0.972747 0.787174 0.437496 H\n0.787193 0.802589 0.437482 H\n0.802581 0.972746 0.437504 H\n0.027253 0.212826 0.562504 H\n0.212807 0.197411 0.562518 H\n0.197419 0.027254 0.562496 H\n0.017919 0.848382 0.463062 H\n0.848400 0.670644 0.463041 H\n0.670641 0.017916 0.463064 H\n0.982081 0.151618 0.536938 H\n0.151600 0.329356 0.536959 H\n0.329359 0.982084 0.536936 H\n0.417444 0.237742 0.748192 H\n0.237741 0.596605 0.748206 H\n0.596635 0.417430 0.748193 H\n0.582556 0.762258 0.251808 H\n0.762259 0.403395 0.251794 H\n0.403365 0.582570 0.251807 H\n0.383248 0.150021 0.740200 H\n0.150025 0.726503 0.740214 H\n0.726546 0.383237 0.740198 H\n0.616752 0.849979 0.259800 H\n0.849975 0.273497 0.259786 H\n0.273454 0.616763 0.259802 H\n0.363943 0.170782 0.812824 H\n0.170777 0.652423 0.812842 H\n0.652461 0.363939 0.812824 H\n0.636057 0.829218 0.187176 H\n0.829223 0.347577 0.187158 H\n0.347539 0.636061 0.187176 H\n0.709324 0.803406 0.022991 H\n0.803388 0.464282 0.022977 H\n0.464264 0.709313 0.022982 H\n0.290676 0.196594 0.977009 H\n0.196612 0.535718 0.977023 H\n0.535736 0.290687 0.977018 H\n0.767981 0.681500 0.005440 H\n0.681473 0.545089 0.005441 H\n0.545071 0.767962 0.005442 H\n0.232019 0.318500 0.994560 H\n0.318527 0.454911 0.994559 H\n0.454929 0.232038 0.994558 H\n0.842142 0.741980 0.998512 H\n0.741974 0.417370 0.998502 H\n0.417353 0.842116 0.998505 H\n0.157858 0.258020 0.001488 H\n0.258026 0.582630 0.001498 H\n0.582647 0.157884 0.001495 H\n0.056690 0.965845 0.695735 H\n0.965854 0.281728 0.695734 H\n0.281688 0.056704 0.695734 H\n0.943310 0.034155 0.304265 H\n0.034146 0.718272 0.304266 H\n0.718312 0.943296 0.304266 H\n0.063277 0.908507 0.640210 H\n0.908509 0.388018 0.640212 H\n0.387980 0.063272 0.640209 H\n0.936723 0.091493 0.359790 H\n0.091491 0.611982 0.359788 H\n0.612020 0.936728 0.359791 H\n0.988706 0.039752 0.636428 H\n0.039761 0.335119 0.636425 H\n0.335089 0.988707 0.636419 H\n0.011294 0.960248 0.363572 H\n0.960239 0.664881 0.363575 H\n0.664911 0.011293 0.363581 H\n0.160449 0.746399 0.538222 H\n0.746397 0.554919 0.538228 H\n0.554931 0.160465 0.538242 H\n0.839551 0.253601 0.461778 H\n0.253603 0.445081 0.461772 H\n0.445069 0.839535 0.461758 H\n0.171182 0.677626 0.613566 H\n0.677619 0.537653 0.613575 H\n0.537645 0.171179 0.613586 H\n0.828818 0.322374 0.386434 H\n0.322381 0.462347 0.386425 H\n0.462355 0.828821 0.386414 H\n0.180527 0.618713 0.558458 H\n0.618703 0.642320 0.558478 H\n0.642321 0.180530 0.558482 H\n0.819473 0.381287 0.441542 H\n0.381297 0.357680 0.441522 H\n0.357679 0.819470 0.441518 H\n0.415058 0.164907 0.768497 C\n0.164896 0.651515 0.768500 C\n0.651555 0.415045 0.768496 C\n0.584942 0.835093 0.231503 C\n0.835104 0.348485 0.231500 C\n0.348445 0.584955 0.231504 C\n0.769762 0.754614 0.992411 C\n0.754590 0.483208 0.992391 C\n0.483197 0.769731 0.992408 C\n0.230238 0.245386 0.007589 C\n0.245410 0.516792 0.007609 C\n0.516803 0.230269 0.007592 C\n0.013465 0.966265 0.667529 C\n0.966300 0.352727 0.667521 C\n0.352707 0.013487 0.667505 C\n0.986535 0.033735 0.332471 C\n0.033700 0.647273 0.332479 C\n0.647293 0.986513 0.332495 C\n0.141744 0.690051 0.574379 C\n0.690028 0.593804 0.574413 C\n0.593804 0.141762 0.574422 C\n0.858256 0.309949 0.425621 C\n0.309972 0.406196 0.425587 C\n0.406196 0.858238 0.425578 C\n0.553286 0.202285 0.823788 C\n0.202258 0.420605 0.823810 C\n0.420637 0.553281 0.823800 C\n0.446714 0.797715 0.176212 C\n0.797742 0.579395 0.176190 C\n0.579363 0.446719 0.176200 C\n0.504177 0.034039 0.901660 C\n0.034029 0.560116 0.901660 C\n0.560126 0.504169 0.901645 C\n0.495823 0.965961 0.098340 C\n0.965971 0.439884 0.098340 C\n0.439874 0.495831 0.098355 C\n0.747487 0.980243 0.942505 C\n0.980217 0.329781 0.942496 C\n0.329778 0.747476 0.942515 C\n0.252513 0.019757 0.057495 C\n0.019783 0.670219 0.057504 C\n0.670222 0.252524 0.057485 C\n0.933536 0.832982 0.876544 C\n0.832960 0.356958 0.876546 C\n0.356947 0.933529 0.876563 C\n0.066464 0.167018 0.123456 C\n0.167040 0.643042 0.123454 C\n0.643053 0.066471 0.123437 C\n0.870410 0.096599 0.770980 C\n0.096595 0.261936 0.770986 C\n0.261941 0.870454 0.770981 C\n0.129590 0.903401 0.229020 C\n0.903405 0.738064 0.229014 C\n0.738059 0.129546 0.229019 C\n0.759147 0.135973 0.678769 C\n0.135968 0.426127 0.678780 C\n0.426102 0.759117 0.678786 C\n0.240853 0.864027 0.321231 C\n0.864032 0.573873 0.321220 C\n0.573898 0.240883 0.321214 C\n0.010661 0.588262 0.547009 C\n0.588263 0.854020 0.546993 C\n0.854052 0.010671 0.547015 C\n0.989339 0.411738 0.452991 C\n0.411737 0.145980 0.453007 C\n0.145948 0.989329 0.452985 C\n0.019416 0.776039 0.467167 C\n0.776048 0.737396 0.467154 C\n0.737392 0.019391 0.467171 C\n0.980584 0.223961 0.532833 C\n0.223952 0.262604 0.532846 C\n0.262608 0.980609 0.532829 C\n0.512995 0.085521 0.772711 O\n0.085528 0.628749 0.772715 O\n0.628784 0.512991 0.772700 O\n0.487005 0.914479 0.227289 O\n0.914472 0.371251 0.227285 O\n0.371216 0.487009 0.227300 O\n0.757504 0.797267 0.931550 O\n0.797244 0.513702 0.931543 O\n0.513685 0.757479 0.931546 O\n0.242496 0.202733 0.068450 O\n0.202756 0.486298 0.068457 O\n0.486315 0.242521 0.068454 O\n0.931377 0.944978 0.703442 O\n0.944998 0.420186 0.703444 O\n0.420158 0.931390 0.703433 O\n0.068623 0.055022 0.296558 O\n0.055002 0.579814 0.296556 O\n0.579842 0.068610 0.296567 O\n0.036004 0.722885 0.592152 O\n0.722907 0.648960 0.592145 O\n0.648964 0.036012 0.592163 O\n0.963996 0.277115 0.407848 O\n0.277093 0.351040 0.407855 O\n0.351036 0.963988 0.407837 O\n",
"nsites": 352,
"nelements": 5,
"elements": [
"K",
"Si",
"H",
"C",
"O"
],
"chemical_system": "C-H-K-O-Si",
"density": 0.9326471736825873,
"density_atomic": 0.07382465662680372,
"volume": 4768.054686382359,
"volume_molar": 8.157356952492108,
"formula_full": "K8 Si32 H216 C72 O24",
"formula_reduced": "KSi4H27(C3O)3",
"formula_anonymous": "AB3C4D9E27",
"energy": -1839.37234836,
"energy_per_atom": -5.2254896260227275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1822.88434836,
"band_gap": 2.7486,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0085741,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.190000Z",
"spacegroup": 148
},
{
"id": "mp-1204629",
"created_at": "2022-09-04T14:39:13.258715Z",
"structure_string": "P16 H216 C80 N32 Cl8\n1.0\n0.000000 0.000000 13.577792\n16.586907 0.000000 -0.000000\n0.000000 17.392189 0.000000\nP H C N Cl\n16 216 80 32 8\ndirect\n0.301219 0.442335 0.118639 P\n0.698781 0.942335 0.381361 P\n0.198781 0.557665 0.618639 P\n0.801219 0.057665 0.881361 P\n0.698781 0.557665 0.881361 P\n0.301219 0.057665 0.618639 P\n0.801219 0.442335 0.381361 P\n0.198781 0.942335 0.118639 P\n0.412039 0.325858 0.088925 P\n0.587961 0.825858 0.411075 P\n0.087961 0.674142 0.588925 P\n0.912039 0.174142 0.911075 P\n0.587961 0.674142 0.911075 P\n0.412039 0.174142 0.588925 P\n0.912039 0.325858 0.411075 P\n0.087961 0.825858 0.088925 P\n0.472471 0.470770 0.082089 H\n0.527529 0.970770 0.417911 H\n0.027529 0.529230 0.582089 H\n0.972471 0.029230 0.917911 H\n0.527529 0.529230 0.917911 H\n0.472471 0.029230 0.582089 H\n0.972471 0.470770 0.417911 H\n0.027529 0.970770 0.082089 H\n0.406252 0.437625 0.996844 H\n0.593748 0.937625 0.503156 H\n0.093748 0.562375 0.496844 H\n0.906252 0.062375 0.003156 H\n0.593748 0.562375 0.003156 H\n0.406252 0.062375 0.496844 H\n0.906252 0.437625 0.503156 H\n0.093748 0.937625 0.996844 H\n0.261004 0.302590 0.176425 H\n0.738996 0.802590 0.323575 H\n0.238996 0.697410 0.676425 H\n0.761004 0.197410 0.823575 H\n0.738996 0.697410 0.823575 H\n0.261004 0.197410 0.676425 H\n0.761004 0.302590 0.323575 H\n0.238996 0.802590 0.176425 H\n0.265062 0.452376 0.956804 H\n0.734938 0.952376 0.543196 H\n0.234938 0.547624 0.456804 H\n0.765062 0.047624 0.043196 H\n0.734938 0.547624 0.043196 H\n0.265062 0.047624 0.456804 H\n0.765062 0.452376 0.543196 H\n0.234938 0.952376 0.956804 H\n0.149565 0.406632 0.980281 H\n0.850435 0.906632 0.519719 H\n0.350435 0.593368 0.480281 H\n0.649565 0.093368 0.019719 H\n0.850435 0.593368 0.019719 H\n0.149565 0.093368 0.480281 H\n0.649565 0.406632 0.519719 H\n0.350435 0.906632 0.980281 H\n0.156101 0.511606 0.958651 H\n0.843899 0.011605 0.541349 H\n0.343899 0.488395 0.458651 H\n0.656101 0.988394 0.041349 H\n0.843899 0.488395 0.041349 H\n0.156101 0.988394 0.458651 H\n0.656101 0.511606 0.541349 H\n0.343899 0.011605 0.958651 H\n0.127806 0.513638 0.168097 H\n0.872194 0.013638 0.331903 H\n0.372194 0.486362 0.668097 H\n0.627806 0.986362 0.831903 H\n0.872194 0.486362 0.831903 H\n0.127806 0.986362 0.668097 H\n0.627806 0.513638 0.331903 H\n0.372194 0.013638 0.168097 H\n0.076744 0.547246 0.079155 H\n0.923256 0.047246 0.420845 H\n0.423256 0.452754 0.579155 H\n0.576744 0.952754 0.920845 H\n0.923256 0.452754 0.920845 H\n0.076744 0.952754 0.579155 H\n0.576744 0.547246 0.420845 H\n0.423256 0.047246 0.079155 H\n0.066869 0.443668 0.105839 H\n0.933131 0.943668 0.394161 H\n0.433131 0.556332 0.605839 H\n0.566869 0.056332 0.894161 H\n0.933131 0.556332 0.894161 H\n0.066869 0.056332 0.605839 H\n0.566869 0.443668 0.394161 H\n0.433131 0.943668 0.105839 H\n0.271219 0.606861 0.126983 H\n0.728781 0.106861 0.373017 H\n0.228781 0.393139 0.626983 H\n0.771219 0.893139 0.873017 H\n0.728781 0.393139 0.873017 H\n0.271219 0.893139 0.626983 H\n0.771219 0.606861 0.373017 H\n0.228781 0.106861 0.126983 H\n0.255513 0.617418 0.228566 H\n0.744487 0.117418 0.271434 H\n0.244487 0.382582 0.728566 H\n0.755513 0.882582 0.771434 H\n0.744487 0.382582 0.771434 H\n0.255513 0.882582 0.728566 H\n0.755513 0.617418 0.271434 H\n0.244487 0.117418 0.228566 H\n0.377719 0.617233 0.186613 H\n0.622281 0.117233 0.313387 H\n0.122281 0.382767 0.686613 H\n0.877719 0.882767 0.813387 H\n0.622281 0.382767 0.813387 H\n0.377719 0.882767 0.686613 H\n0.877719 0.617233 0.313387 H\n0.122281 0.117233 0.186613 H\n0.346381 0.414098 0.272713 H\n0.653619 0.914098 0.227287 H\n0.153619 0.585902 0.772713 H\n0.846381 0.085902 0.727287 H\n0.653619 0.585902 0.727287 H\n0.346381 0.085902 0.772713 H\n0.846381 0.414098 0.227287 H\n0.153619 0.914098 0.272713 H\n0.421807 0.502709 0.274491 H\n0.578193 0.002709 0.225509 H\n0.078193 0.497291 0.774491 H\n0.921807 0.997291 0.725509 H\n0.578193 0.497291 0.725509 H\n0.421807 0.997291 0.774491 H\n0.921807 0.502709 0.225509 H\n0.078193 0.002709 0.274491 H\n0.298139 0.505589 0.312397 H\n0.701861 0.005589 0.187603 H\n0.201861 0.494411 0.812397 H\n0.798139 0.994411 0.687603 H\n0.701861 0.494411 0.687603 H\n0.298139 0.994411 0.812397 H\n0.798139 0.505589 0.187603 H\n0.201861 0.005589 0.312397 H\n0.568140 0.418256 0.157657 H\n0.431860 0.918256 0.342343 H\n0.931860 0.581744 0.657657 H\n0.068140 0.081744 0.842343 H\n0.431860 0.581744 0.842343 H\n0.568140 0.081744 0.657657 H\n0.068140 0.418256 0.342343 H\n0.931860 0.918256 0.157657 H\n0.545022 0.354099 0.238266 H\n0.454978 0.854099 0.261734 H\n0.954978 0.645901 0.738266 H\n0.045022 0.145901 0.761734 H\n0.454978 0.645901 0.761734 H\n0.545022 0.145901 0.738266 H\n0.045022 0.354099 0.261734 H\n0.954978 0.854099 0.238266 H\n0.650322 0.338092 0.178795 H\n0.349678 0.838092 0.321205 H\n0.849678 0.661908 0.678795 H\n0.150322 0.161908 0.821205 H\n0.349678 0.661908 0.821205 H\n0.650322 0.161908 0.678795 H\n0.150322 0.338092 0.321205 H\n0.849678 0.838092 0.178795 H\n0.488476 0.174308 0.118569 H\n0.511524 0.674308 0.381431 H\n0.011524 0.825692 0.618569 H\n0.988476 0.325692 0.881431 H\n0.511524 0.825692 0.881431 H\n0.488476 0.325692 0.618569 H\n0.988476 0.174308 0.381431 H\n0.011524 0.674308 0.118569 H\n0.605986 0.198793 0.158094 H\n0.394014 0.698793 0.341906 H\n0.894014 0.801207 0.658094 H\n0.105986 0.301207 0.841906 H\n0.394014 0.801207 0.841906 H\n0.605986 0.301207 0.658094 H\n0.105986 0.198793 0.341906 H\n0.894014 0.698793 0.158094 H\n0.497420 0.208061 0.215667 H\n0.502580 0.708061 0.284333 H\n0.002580 0.791939 0.715667 H\n0.997420 0.291939 0.784333 H\n0.502580 0.791939 0.784333 H\n0.497420 0.291939 0.715667 H\n0.997420 0.208061 0.284333 H\n0.002580 0.708061 0.215667 H\n0.554064 0.254536 0.996254 H\n0.445936 0.754536 0.503746 H\n0.945936 0.745464 0.496254 H\n0.054064 0.245464 0.003746 H\n0.445936 0.745464 0.003746 H\n0.554064 0.245464 0.496254 H\n0.054064 0.254536 0.503746 H\n0.945936 0.754536 0.996254 H\n0.482783 0.178818 0.949102 H\n0.517217 0.678818 0.550898 H\n0.017217 0.821182 0.449102 H\n0.982783 0.321182 0.050898 H\n0.517217 0.821182 0.050898 H\n0.482783 0.321182 0.449102 H\n0.982783 0.178818 0.550898 H\n0.017217 0.678818 0.949102 H\n0.478940 0.281477 0.915381 H\n0.521060 0.781477 0.584619 H\n0.021060 0.718523 0.415381 H\n0.978940 0.218523 0.084619 H\n0.521060 0.718523 0.084619 H\n0.478940 0.218523 0.415381 H\n0.978940 0.281477 0.584619 H\n0.021060 0.781477 0.915381 H\n0.246419 0.252486 0.024204 H\n0.753581 0.752486 0.475796 H\n0.253581 0.747514 0.524204 H\n0.746419 0.247514 0.975796 H\n0.753581 0.747514 0.975796 H\n0.246419 0.247514 0.524204 H\n0.746419 0.252486 0.475796 H\n0.253581 0.752486 0.024204 H\n0.295195 0.278856 0.931594 H\n0.704805 0.778856 0.568406 H\n0.204805 0.721144 0.431594 H\n0.795195 0.221144 0.068406 H\n0.704805 0.721144 0.068406 H\n0.295195 0.221144 0.431594 H\n0.795195 0.278856 0.568406 H\n0.204805 0.778856 0.931594 H\n0.303854 0.177283 0.966149 H\n0.696146 0.677283 0.533851 H\n0.196146 0.822717 0.466149 H\n0.803854 0.322717 0.033851 H\n0.696146 0.822717 0.033851 H\n0.303854 0.322717 0.466149 H\n0.803854 0.177283 0.533851 H\n0.196146 0.677283 0.966149 H\n0.412787 0.431943 0.059994 C\n0.587213 0.931943 0.440006 C\n0.087213 0.568057 0.559994 C\n0.912787 0.068057 0.940006 C\n0.587213 0.568057 0.940006 C\n0.412787 0.068057 0.559994 C\n0.912787 0.431943 0.440006 C\n0.087213 0.931943 0.059994 C\n0.306263 0.341500 0.141000 C\n0.693737 0.841500 0.359000 C\n0.193737 0.658500 0.641000 C\n0.806263 0.158500 0.859000 C\n0.693737 0.658500 0.859000 C\n0.306263 0.158500 0.641000 C\n0.806263 0.341500 0.359000 C\n0.193737 0.841500 0.141000 C\n0.194943 0.461520 0.987077 C\n0.805057 0.961520 0.512923 C\n0.305057 0.538480 0.487077 C\n0.694943 0.038480 0.012923 C\n0.805057 0.538480 0.012923 C\n0.194943 0.038480 0.487077 C\n0.694943 0.461520 0.512923 C\n0.305057 0.961520 0.987077 C\n0.115352 0.497224 0.107822 C\n0.884648 0.997224 0.392178 C\n0.384648 0.502776 0.607822 C\n0.615352 0.002776 0.892178 C\n0.884648 0.502776 0.892178 C\n0.115352 0.002776 0.607822 C\n0.615352 0.497224 0.392178 C\n0.384648 0.997224 0.107822 C\n0.302743 0.591923 0.183160 C\n0.697257 0.091923 0.316840 C\n0.197257 0.408077 0.683160 C\n0.802743 0.908077 0.816840 C\n0.697257 0.408077 0.816840 C\n0.302743 0.908077 0.683160 C\n0.802743 0.591923 0.316840 C\n0.197257 0.091923 0.183160 C\n0.345913 0.479974 0.267472 C\n0.654087 0.979974 0.232528 C\n0.154087 0.520026 0.767472 C\n0.845913 0.020026 0.732528 C\n0.654087 0.520026 0.732528 C\n0.345913 0.020026 0.767472 C\n0.845913 0.479974 0.232528 C\n0.154087 0.979974 0.267472 C\n0.572190 0.355796 0.178390 C\n0.427810 0.855796 0.321610 C\n0.927810 0.644204 0.678390 C\n0.072190 0.144204 0.821610 C\n0.427810 0.644204 0.821610 C\n0.572190 0.144204 0.678390 C\n0.072190 0.355796 0.321610 C\n0.927810 0.855796 0.178390 C\n0.527589 0.215540 0.157120 C\n0.472411 0.715540 0.342880 C\n0.972411 0.784460 0.657120 C\n0.027589 0.284460 0.842880 C\n0.472411 0.784460 0.842880 C\n0.527589 0.284460 0.657120 C\n0.027589 0.215540 0.342880 C\n0.972411 0.715540 0.157120 C\n0.484329 0.242623 0.966739 C\n0.515671 0.742623 0.533261 C\n0.015671 0.757377 0.466739 C\n0.984329 0.257377 0.033261 C\n0.515671 0.757377 0.033261 C\n0.484329 0.257377 0.466739 C\n0.984329 0.242623 0.533261 C\n0.015671 0.742623 0.966739 C\n0.306135 0.241227 0.983252 C\n0.693865 0.741227 0.516748 C\n0.193865 0.758773 0.483252 C\n0.806135 0.258773 0.016748 C\n0.693865 0.758773 0.016748 C\n0.306135 0.258773 0.483252 C\n0.806135 0.241227 0.516748 C\n0.193865 0.741227 0.983252 C\n0.208662 0.482534 0.067919 N\n0.791338 0.982534 0.432081 N\n0.291338 0.517466 0.567919 N\n0.708662 0.017466 0.932081 N\n0.791338 0.517466 0.932081 N\n0.208662 0.017466 0.567919 N\n0.708662 0.482534 0.432081 N\n0.291338 0.982534 0.067919 N\n0.306332 0.504096 0.192860 N\n0.693668 0.004096 0.307140 N\n0.193668 0.495904 0.692860 N\n0.806332 0.995904 0.807140 N\n0.693668 0.495904 0.807140 N\n0.306332 0.995904 0.692860 N\n0.806332 0.504096 0.307140 N\n0.193668 0.004096 0.192860 N\n0.518791 0.298877 0.129335 N\n0.481209 0.798877 0.370665 N\n0.981209 0.701123 0.629335 N\n0.018791 0.201123 0.870665 N\n0.481209 0.701123 0.870665 N\n0.518791 0.201123 0.629335 N\n0.018791 0.298877 0.370665 N\n0.981209 0.798877 0.129335 N\n0.401524 0.257844 0.019056 N\n0.598476 0.757844 0.480944 N\n0.098476 0.742156 0.519056 N\n0.901524 0.242156 0.980944 N\n0.598476 0.742156 0.980944 N\n0.401524 0.242156 0.519056 N\n0.901524 0.257844 0.480944 N\n0.098476 0.757844 0.019056 N\n0.406498 0.076764 0.349201 Cl\n0.593502 0.576764 0.150799 Cl\n0.093502 0.923236 0.849201 Cl\n0.906498 0.423236 0.650799 Cl\n0.593502 0.923236 0.650799 Cl\n0.406498 0.423236 0.849201 Cl\n0.906498 0.076764 0.150799 Cl\n0.093502 0.576764 0.349201 Cl\n",
"nsites": 352,
"nelements": 5,
"elements": [
"P",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-P",
"density": 1.0199856029172383,
"density_atomic": 0.08986567820648259,
"volume": 3916.9570299265597,
"volume_molar": 6.701268916218544,
"formula_full": "P16 H216 C80 N32 Cl8",
"formula_reduced": "P2H27C10N4Cl",
"formula_anonymous": "AB2C4D10E27",
"energy": -1904.77709054,
"energy_per_atom": -5.411298552670455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1888.31309054,
"band_gap": 3.7096,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.703000Z",
"spacegroup": 61
},
{
"id": "mp-1250639",
"created_at": "2022-09-04T14:42:58.691153Z",
"structure_string": "Si120 O240\n1.0\n13.976339 -0.000087 0.000246\n-6.988454 12.104027 -0.000135\n-0.000140 0.000103 41.252553\nSi O\n120 240\ndirect\n0.721352 0.050745 0.068736 Si\n0.388427 0.385016 0.402037 Si\n0.055115 0.718315 0.735408 Si\n0.923183 0.658579 0.068784 Si\n0.589286 0.991923 0.402052 Si\n0.255991 0.325314 0.735410 Si\n0.315405 0.252548 0.068824 Si\n0.982397 0.585872 0.402040 Si\n0.649009 0.919188 0.735406 Si\n0.945345 0.269799 0.067327 Si\n0.612756 0.603992 0.400711 Si\n0.279389 0.937336 0.734016 Si\n0.310530 0.028430 0.067292 Si\n0.977070 0.361532 0.400708 Si\n0.643777 0.694910 0.734012 Si\n0.703878 0.663403 0.067319 Si\n0.370328 0.997333 0.400731 Si\n0.036979 0.330609 0.734023 Si\n0.251773 0.923932 0.928591 Si\n0.918289 0.256806 0.262021 Si\n0.585002 0.590351 0.595325 Si\n0.050365 0.316343 0.928633 Si\n0.717497 0.649952 0.262030 Si\n0.383990 0.983237 0.595336 Si\n0.657966 0.722512 0.928629 Si\n0.324305 0.056008 0.262050 Si\n0.991061 0.389320 0.595340 Si\n0.027666 0.704709 0.930111 Si\n0.693934 0.037814 0.263368 Si\n0.360742 0.371291 0.596726 Si\n0.662787 0.946586 0.930078 Si\n0.329690 0.280360 0.263344 Si\n0.996279 0.613604 0.596723 Si\n0.269586 0.311430 0.930142 Si\n0.936430 0.644529 0.263356 Si\n0.603042 0.978003 0.596720 Si\n0.119254 0.245738 0.107262 Si\n0.786476 0.579268 0.440566 Si\n0.453027 0.912590 0.773896 Si\n0.728167 0.861583 0.107212 Si\n0.395078 0.195787 0.440577 Si\n0.061753 0.528978 0.773900 Si\n0.112227 0.854849 0.107231 Si\n0.778589 0.187856 0.440563 Si\n0.445356 0.521314 0.773888 Si\n0.854127 0.729356 0.890172 Si\n0.520208 0.062619 0.223544 Si\n0.187077 0.396010 0.556848 Si\n0.244961 0.113311 0.890166 Si\n0.911650 0.446093 0.223494 Si\n0.578315 0.779646 0.556830 Si\n0.861021 0.120196 0.890163 Si\n0.528173 0.454073 0.223496 Si\n0.194679 0.787250 0.556847 Si\n0.186464 0.389673 0.170461 Si\n0.853315 0.723041 0.503766 Si\n0.519789 0.056366 0.837088 Si\n0.584657 0.785342 0.170474 Si\n0.251358 0.118887 0.503776 Si\n0.918073 0.452061 0.837101 Si\n0.188865 0.787927 0.170465 Si\n0.855455 0.121039 0.503770 Si\n0.522291 0.454599 0.837100 Si\n0.787066 0.585624 0.826951 Si\n0.453430 0.918856 0.160373 Si\n0.120142 0.252272 0.493635 Si\n0.388677 0.190023 0.826942 Si\n0.055365 0.523097 0.160301 Si\n0.722035 0.856435 0.493621 Si\n0.784385 0.187302 0.826945 Si\n0.451278 0.520806 0.160275 Si\n0.117931 0.854199 0.493626 Si\n0.106464 0.228293 0.230855 Si\n0.773184 0.561714 0.564190 Si\n0.439855 0.895028 0.897504 Si\n0.746024 0.866653 0.230882 Si\n0.412662 0.200061 0.564203 Si\n0.079296 0.533367 0.897546 Si\n0.107576 0.867837 0.230910 Si\n0.774287 0.201144 0.564204 Si\n0.440919 0.534412 0.897565 Si\n0.866944 0.746918 0.766532 Si\n0.533459 0.079963 0.099896 Si\n0.200276 0.413574 0.433206 Si\n0.227380 0.108535 0.766522 Si\n0.894073 0.441501 0.099876 Si\n0.560746 0.775202 0.433201 Si\n0.865785 0.107394 0.766524 Si\n0.532501 0.440633 0.099866 Si\n0.199117 0.774081 0.433197 Si\n0.208459 0.980262 0.998234 Si\n0.874714 0.312896 0.331634 Si\n0.541482 0.646445 0.664944 Si\n0.993926 0.216447 0.998227 Si\n0.661398 0.550311 0.331637 Si\n0.327867 0.883561 0.664943 Si\n0.757715 0.765958 0.998278 Si\n0.424057 0.099687 0.331646 Si\n0.090789 0.432900 0.664946 Si\n0.979446 0.758560 0.999182 Si\n0.645360 0.091587 0.332449 Si\n0.312204 0.425046 0.665798 Si\n0.764992 0.994930 0.999110 Si\n0.432018 0.329012 0.332428 Si\n0.098604 0.662149 0.665786 Si\n0.215688 0.209233 0.999189 Si\n0.882685 0.542223 0.332441 Si\n0.549267 0.875675 0.665794 Si\n0.986666 0.987582 0.198832 Si\n0.653389 0.320975 0.532163 Si\n0.320020 0.654254 0.865469 Si\n0.986699 0.987612 0.798571 Si\n0.653312 0.320776 0.131961 Si\n0.320025 0.654285 0.465239 Si\n0.986497 0.987375 0.120469 Si\n0.653384 0.320950 0.453803 Si\n0.320029 0.654251 0.787117 Si\n0.986705 0.987612 0.876931 Si\n0.653321 0.320863 0.210309 Si\n0.320019 0.654305 0.543596 Si\n0.689454 0.940221 0.089463 O\n0.356720 0.274710 0.422858 O\n0.023447 0.608109 0.756280 O\n0.032998 0.737030 0.089821 O\n0.699605 0.070534 0.422865 O\n0.366176 0.403834 0.756294 O\n0.236990 0.284038 0.089830 O\n0.903788 0.617550 0.422870 O\n0.570463 0.950807 0.756290 O\n0.055627 0.298824 0.087944 O\n0.722565 0.632594 0.421518 O\n0.389309 0.965966 0.754769 O\n0.229033 0.918343 0.087946 O\n0.895850 0.251761 0.421524 O\n0.562486 0.585019 0.754773 O\n0.675057 0.744313 0.088190 O\n0.341713 0.078486 0.421558 O\n0.008308 0.411817 0.754802 O\n0.283207 0.033839 0.907596 O\n0.949969 0.367085 0.241186 O\n0.616635 0.700551 0.574459 O\n0.940424 0.237832 0.907650 O\n0.607152 0.571361 0.241216 O\n0.273778 0.904667 0.574478 O\n0.736431 0.691080 0.907625 O\n0.402874 0.024240 0.241237 O\n0.069645 0.357720 0.574466 O\n0.917556 0.675954 0.909446 O\n0.584123 0.009231 0.242561 O\n0.250849 0.342665 0.575961 O\n0.744137 0.056696 0.909410 O\n0.410873 0.390132 0.242516 O\n0.077531 0.723460 0.575944 O\n0.298346 0.230093 0.909467 O\n0.965061 0.563367 0.242534 O\n0.631682 0.896771 0.575943 O\n0.635219 0.091660 0.078052 O\n0.302223 0.425865 0.411334 O\n0.968913 0.759201 0.744671 O\n0.882465 0.531448 0.077944 O\n0.548457 0.864855 0.411325 O\n0.215112 0.198213 0.744656 O\n0.442513 0.338801 0.078036 O\n0.109463 0.672154 0.411312 O\n0.776102 0.005466 0.744649 O\n0.912168 0.362814 0.074828 O\n0.579780 0.697211 0.408118 O\n0.246423 0.030545 0.741444 O\n0.436655 0.061361 0.074781 O\n0.103254 0.394458 0.408110 O\n0.769939 0.727830 0.741434 O\n0.610806 0.537133 0.074684 O\n0.277081 0.871129 0.408114 O\n0.943775 0.204420 0.741440 O\n0.338050 0.883099 0.919378 O\n0.004505 0.215955 0.252733 O\n0.671252 0.549538 0.586047 O\n0.091183 0.443446 0.919406 O\n0.758409 0.777035 0.252747 O\n0.424808 0.110311 0.586071 O\n0.530845 0.636154 0.919445 O\n0.197225 0.969774 0.252789 O\n0.864004 0.303031 0.586080 O\n0.060715 0.611582 0.922658 O\n0.726829 0.944528 0.255970 O\n0.393729 0.278100 0.589294 O\n0.536623 0.913543 0.922615 O\n0.203476 0.247319 0.255944 O\n0.870107 0.580650 0.589298 O\n0.362709 0.437590 0.922672 O\n0.029656 0.770743 0.255983 O\n0.696246 0.104186 0.589299 O\n0.846369 0.147478 0.077772 O\n0.513423 0.481769 0.411046 O\n0.180113 0.815129 0.744393 O\n0.826121 0.686470 0.077685 O\n0.492530 0.020155 0.411072 O\n0.159182 0.353509 0.744397 O\n0.287445 0.127566 0.077717 O\n0.954259 0.460912 0.411051 O\n0.620903 0.794220 0.744391 O\n0.126782 0.826936 0.919695 O\n0.793302 0.160007 0.253013 O\n0.460010 0.493508 0.586351 O\n0.147361 0.288342 0.919728 O\n0.814221 0.621664 0.253006 O\n0.480836 0.955098 0.586347 O\n0.685886 0.847443 0.919682 O\n0.352549 0.180988 0.253016 O\n0.019163 0.514289 0.586355 O\n0.713426 0.025228 0.030086 O\n0.380351 0.359257 0.363401 O\n0.046994 0.692354 0.696781 O\n0.949576 0.676866 0.030188 O\n0.615037 0.009654 0.363415 O\n0.281979 0.343211 0.696786 O\n0.297274 0.260824 0.030226 O\n0.964624 0.593895 0.363405 O\n0.631102 0.927290 0.696782 O\n0.968126 0.273492 0.028637 O\n0.636088 0.607687 0.362059 O\n0.302512 0.940945 0.695352 O\n0.291394 0.005699 0.028602 O\n0.957411 0.338221 0.362054 O\n0.624233 0.671785 0.695348 O\n0.700219 0.683126 0.028669 O\n0.366708 0.017048 0.362079 O\n0.033377 0.350192 0.695363 O\n0.260043 0.950275 0.967193 O\n0.926364 0.282649 0.300657 O\n0.593120 0.616266 0.633954 O\n0.024080 0.298300 0.967243 O\n0.691733 0.632250 0.300670 O\n0.358114 0.965434 0.633965 O\n0.676161 0.714349 0.967230 O\n0.342094 0.048007 0.300687 O\n0.008937 0.381252 0.633967 O\n0.004815 0.701137 0.968789 O\n0.670645 0.034211 0.302020 O\n0.337563 0.367658 0.635389 O\n0.682018 0.969385 0.968757 O\n0.349361 0.303714 0.301997 O\n0.015834 0.636795 0.635384 O\n0.273184 0.292168 0.968824 O\n0.940045 0.624844 0.302008 O\n0.606652 0.958417 0.635382 O\n0.140655 0.288539 0.144527 O\n0.808795 0.621940 0.477845 O\n0.475074 0.955233 0.811178 O\n0.685658 0.841191 0.144505 O\n0.352489 0.175537 0.477865 O\n0.019239 0.508516 0.811198 O\n0.133485 0.833698 0.144536 O\n0.798885 0.165584 0.477852 O\n0.465918 0.499373 0.811188 O\n0.832656 0.686762 0.852884 O\n0.497923 0.020093 0.186247 O\n0.164986 0.353356 0.519567 O\n0.287553 0.134486 0.852878 O\n0.954195 0.466399 0.186197 O\n0.620929 0.800169 0.519547 O\n0.839977 0.141778 0.852880 O\n0.507934 0.476385 0.186201 O\n0.174168 0.809362 0.519564 O\n0.043763 0.112591 0.106764 O\n0.710932 0.446117 0.440038 O\n0.377374 0.779450 0.773385 O\n0.861353 0.919612 0.106679 O\n0.528219 0.253373 0.440027 O\n0.194888 0.586501 0.773335 O\n0.054430 0.930228 0.106636 O\n0.720983 0.263397 0.440016 O\n0.387847 0.596945 0.773320 O\n0.929812 0.862497 0.890718 O\n0.595771 0.195762 0.224123 O\n0.262654 0.529159 0.557375 O\n0.111823 0.055862 0.890712 O\n0.778510 0.388540 0.224051 O\n0.445174 0.722076 0.557369 O\n0.918467 0.044511 0.890698 O\n0.585760 0.378516 0.224040 O\n0.252254 0.711681 0.557378 O\n0.150233 0.333533 0.206322 O\n0.817058 0.666886 0.539624 O\n0.484092 0.000321 0.872976 O\n0.640906 0.805073 0.206311 O\n0.307476 0.138734 0.539640 O\n0.974050 0.472336 0.872996 O\n0.169022 0.824175 0.206329 O\n0.835585 0.157292 0.539632 O\n0.501927 0.490228 0.872995 O\n0.823198 0.641748 0.791090 O\n0.489231 0.974791 0.124474 O\n0.156572 0.308435 0.457780 O\n0.332549 0.169980 0.791080 O\n-0.000588 0.502517 0.124394 O\n0.665907 0.836677 0.457764 O\n0.804349 0.151121 0.791086 O\n0.471653 0.485131 0.124387 O\n0.137653 0.817762 0.457768 O\n0.133064 0.467407 0.163060 O\n0.798719 0.799578 0.496179 O\n0.464896 0.132710 0.829640 O\n0.507213 0.654246 0.162968 O\n0.174855 0.987753 0.496170 O\n0.841746 0.320837 0.829625 O\n0.319995 0.841404 0.163042 O\n0.653530 0.509455 0.829653 O\n0.508452 0.842694 0.167919 O\n0.174262 0.175294 0.501216 O\n0.840781 0.508204 0.834383 O\n0.320025 0.465615 0.167753 O\n0.653241 0.133627 0.834377 O\n0.131266 0.654382 0.167755 O\n0.798981 0.987535 0.501204 O\n0.466094 0.321166 0.834360 O\n0.986825 0.800106 0.501201 O\n0.986595 0.175608 0.496184 O\n0.067264 0.113892 0.210949 O\n0.733864 0.447220 0.544335 O\n0.400283 0.780595 0.877595 O\n0.860483 0.942049 0.211034 O\n0.527151 0.275220 0.544347 O\n0.193760 0.608283 0.877655 O\n0.032291 0.907056 0.211077 O\n0.699135 0.240500 0.544357 O\n0.366042 0.574046 0.877692 O\n0.906132 0.861392 0.786382 O\n0.573162 0.194542 0.119735 O\n0.239479 0.528059 0.453054 O\n0.112906 0.033297 0.786379 O\n0.779644 0.366996 0.119820 O\n0.446263 0.699973 0.453062 O\n0.941006 0.068146 0.786385 O\n0.607234 0.401005 0.119812 O\n0.274351 0.734833 0.453052 O\n0.086977 0.877760 0.007500 O\n0.753061 0.210575 0.340850 O\n0.419850 0.544104 0.674166 O\n0.096455 0.197518 0.007499 O\n0.763668 0.530888 0.340844 O\n0.430185 0.864235 0.674162 O\n0.776646 0.887442 0.007507 O\n0.443407 0.221370 0.340831 O\n0.110070 0.554533 0.674155 O\n0.886521 0.097268 0.989804 O\n0.553694 0.431328 0.323233 O\n0.220219 0.764515 0.656558 O\n0.876926 0.777593 0.989985 O\n0.543081 0.111012 0.323251 O\n0.209856 0.444322 0.656575 O\n0.196717 0.087756 0.989925 O\n0.863306 0.420537 0.323251 O\n0.530012 0.754057 0.656573 O\n0.986517 0.987183 0.159573 O\n0.653378 0.320922 0.492906 O\n0.319981 0.654061 0.826217 O\n0.986701 0.987588 0.837829 O\n0.653205 0.320585 0.171211 O\n0.319995 0.654281 0.504495 O\n",
"nsites": 360,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.7156107918917545,
"density_atomic": 0.0515857704011744,
"volume": 6978.668675495912,
"volume_molar": 11.674034744788653,
"formula_full": "Si120 O240",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -3011.40907361,
"energy_per_atom": -8.365025204472223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2846.52907361,
"band_gap": 5.6677,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0040707,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.944000Z",
"spacegroup": 148
},
{
"id": "mp-1196617",
"created_at": "2022-09-04T14:40:32.271013Z",
"structure_string": "Si44 H252 C84\n1.0\n-9.906655 0.000000 0.586988\n0.011359 0.000000 -17.727098\n0.000000 -25.768834 0.000000\nSi H C\n44 252 84\ndirect\n0.928149 0.947010 0.513493 Si\n0.428149 0.447010 0.986507 Si\n0.071851 0.052990 0.486507 Si\n0.571851 0.552990 0.013493 Si\n0.791619 0.889377 0.444943 Si\n0.291619 0.389377 0.055057 Si\n0.208381 0.110623 0.555057 Si\n0.708381 0.610623 0.944943 Si\n0.743328 0.753441 0.443044 Si\n0.243328 0.253441 0.056956 Si\n0.256672 0.246559 0.556956 Si\n0.756672 0.746559 0.943044 Si\n0.948721 0.689320 0.437739 Si\n0.448721 0.189320 0.062261 Si\n0.051279 0.310680 0.562261 Si\n0.551279 0.810680 0.937739 Si\n0.932535 0.572392 0.392040 Si\n0.432535 0.072392 0.107960 Si\n0.067465 0.427608 0.607960 Si\n0.567465 0.927608 0.892040 Si\n0.866224 0.574556 0.303460 Si\n0.366224 0.074556 0.196540 Si\n0.133776 0.425444 0.696540 Si\n0.633776 0.925444 0.803460 Si\n0.728066 0.678826 0.291398 Si\n0.228066 0.178826 0.208602 Si\n0.271934 0.321174 0.708602 Si\n0.771934 0.821174 0.791398 Si\n0.610271 0.717607 0.367125 Si\n0.110271 0.217607 0.132875 Si\n0.389729 0.282393 0.632875 Si\n0.889729 0.782393 0.867125 Si\n0.614016 0.717272 0.518524 Si\n0.114016 0.217272 0.981476 Si\n0.385984 0.282728 0.481476 Si\n0.885984 0.782728 0.018524 Si\n0.753388 0.455069 0.284166 Si\n0.253388 0.955069 0.215834 Si\n0.246612 0.544931 0.715834 Si\n0.746612 0.044931 0.784166 Si\n0.059556 0.587502 0.248297 Si\n0.559556 0.087502 0.251703 Si\n0.940444 0.412498 0.751703 Si\n0.440444 0.912498 0.748297 Si\n0.090703 0.907262 0.580069 H\n0.590703 0.407262 0.919931 H\n0.909297 0.092738 0.419931 H\n0.409297 0.592738 0.080069 H\n0.113812 0.856305 0.521651 H\n0.613812 0.356305 0.978349 H\n0.886188 0.143695 0.478349 H\n0.386188 0.643695 0.021651 H\n0.975181 0.830663 0.563361 H\n0.475181 0.330663 0.936639 H\n0.024819 0.169337 0.436639 H\n0.524819 0.669337 0.063361 H\n0.732031 0.935759 0.575409 H\n0.232031 0.435759 0.924591 H\n0.267969 0.064241 0.424591 H\n0.767969 0.564241 0.075409 H\n0.747636 0.028065 0.548697 H\n0.247636 0.528065 0.951303 H\n0.252364 0.971935 0.451303 H\n0.752364 0.471935 0.048697 H\n0.860657 0.001671 0.598071 H\n0.360657 0.501671 0.901929 H\n0.139343 0.998329 0.401929 H\n0.639343 0.498329 0.098071 H\n0.653780 0.002222 0.446961 H\n0.153780 0.502222 0.053039 H\n0.346220 0.997778 0.553039 H\n0.846220 0.497778 0.946961 H\n0.569213 0.928971 0.483470 H\n0.069213 0.428971 0.016530 H\n0.430787 0.071029 0.516530 H\n0.930787 0.571029 0.983470 H\n0.563916 0.926617 0.414442 H\n0.063916 0.426617 0.085558 H\n0.436084 0.073383 0.585558 H\n0.936084 0.573383 0.914442 H\n0.801679 0.895280 0.348197 H\n0.301679 0.395280 0.151803 H\n0.198321 0.104720 0.651803 H\n0.698321 0.604720 0.848197 H\n0.968244 0.895680 0.373902 H\n0.468244 0.395680 0.126098 H\n0.031756 0.104320 0.626098 H\n0.531756 0.604320 0.873902 H\n0.876880 0.978951 0.376527 H\n0.376880 0.478951 0.123473 H\n0.123120 0.021049 0.623473 H\n0.623120 0.521049 0.876527 H\n0.106565 0.804488 0.431047 H\n0.606565 0.304488 0.068953 H\n0.893435 0.195512 0.568953 H\n0.393435 0.695512 0.931047 H\n0.063346 0.770212 0.367750 H\n0.563346 0.270212 0.132250 H\n0.936654 0.229788 0.632250 H\n0.436654 0.729788 0.867750 H\n0.181457 0.723435 0.406192 H\n0.681457 0.223435 0.093808 H\n0.818543 0.276565 0.593808 H\n0.318543 0.776565 0.906192 H\n0.114625 0.642040 0.500961 H\n0.614625 0.142040 0.999039 H\n0.885375 0.357960 0.499039 H\n0.385375 0.857960 0.000961 H\n0.948528 0.623684 0.525608 H\n0.448528 0.123684 0.974392 H\n0.051472 0.376316 0.474392 H\n0.551472 0.876316 0.025608 H\n0.027522 0.716440 0.528786 H\n0.527522 0.216440 0.971214 H\n0.972478 0.283560 0.471214 H\n0.472478 0.783560 0.028786 H\n0.801657 0.451385 0.415104 H\n0.301657 0.951385 0.084896 H\n0.198343 0.548615 0.584896 H\n0.698343 0.048615 0.915104 H\n0.704540 0.530283 0.428880 H\n0.204540 0.030283 0.071120 H\n0.295460 0.469717 0.571120 H\n0.795460 0.969717 0.928880 H\n0.837957 0.507759 0.470891 H\n0.337957 0.007759 0.029109 H\n0.162043 0.492241 0.529109 H\n0.662043 0.992241 0.970891 H\n0.129077 0.522138 0.439666 H\n0.629077 0.022138 0.060334 H\n0.870923 0.477862 0.560334 H\n0.370923 0.977862 0.939666 H\n0.184324 0.558758 0.378658 H\n0.684324 0.058758 0.121342 H\n0.815676 0.441242 0.621342 H\n0.315676 0.941242 0.878658 H\n0.092905 0.469580 0.382138 H\n0.592904 0.969580 0.117862 H\n0.907096 0.530420 0.617862 H\n0.407095 0.030420 0.882138 H\n0.542382 0.705893 0.229006 H\n0.042382 0.205893 0.270994 H\n0.457618 0.294107 0.770994 H\n0.957618 0.794107 0.729006 H\n0.525914 0.608950 0.247550 H\n0.025914 0.108950 0.252450 H\n0.474086 0.391050 0.752450 H\n0.974086 0.891050 0.747550 H\n0.652055 0.640800 0.202312 H\n0.152055 0.140800 0.297688 H\n0.347945 0.359200 0.797688 H\n0.847945 0.859200 0.702312 H\n0.877433 0.750100 0.227694 H\n0.377433 0.250100 0.272306 H\n0.122567 0.249900 0.772306 H\n0.622567 0.749900 0.727694 H\n0.914529 0.783063 0.291899 H\n0.414529 0.283063 0.208101 H\n0.085471 0.216937 0.708101 H\n0.585471 0.716937 0.791899 H\n0.767380 0.810642 0.259261 H\n0.267380 0.310642 0.240739 H\n0.232620 0.189358 0.740739 H\n0.732620 0.689358 0.759261 H\n0.409891 0.653038 0.411874 H\n0.909891 0.153038 0.088126 H\n0.590109 0.346962 0.588126 H\n0.090109 0.846962 0.911874 H\n0.531227 0.586008 0.397748 H\n0.031227 0.086008 0.102252 H\n0.468773 0.413992 0.602252 H\n0.968773 0.913992 0.897748 H\n0.427762 0.619087 0.347547 H\n0.927762 0.119087 0.152453 H\n0.572238 0.380913 0.652453 H\n0.072238 0.880913 0.847547 H\n0.431408 0.778544 0.315608 H\n0.931408 0.278544 0.184392 H\n0.568592 0.221456 0.684392 H\n0.068592 0.721456 0.815608 H\n0.560916 0.847768 0.333000 H\n0.060916 0.347768 0.167000 H\n0.439084 0.152232 0.667000 H\n0.939084 0.652232 0.833000 H\n0.439697 0.814529 0.379765 H\n0.939697 0.314529 0.120235 H\n0.560303 0.185471 0.620235 H\n0.060303 0.685471 0.879765 H\n0.384520 0.741146 0.550976 H\n0.884520 0.241146 0.949024 H\n0.615480 0.258854 0.449024 H\n0.115480 0.758854 0.050976 H\n0.390812 0.754727 0.482696 H\n0.890812 0.254727 0.017304 H\n0.609188 0.245273 0.517304 H\n0.109188 0.745273 0.982696 H\n0.461981 0.825701 0.524912 H\n0.961981 0.325701 0.975088 H\n0.538019 0.174299 0.475088 H\n0.038019 0.674299 0.024912 H\n0.724707 0.806884 0.584133 H\n0.224707 0.306884 0.915867 H\n0.275293 0.193116 0.415867 H\n0.775293 0.693116 0.084133 H\n0.800825 0.718394 0.584823 H\n0.300825 0.218394 0.915177 H\n0.199175 0.281606 0.415177 H\n0.699175 0.781606 0.084823 H\n0.639922 0.726818 0.613637 H\n0.139922 0.226818 0.886363 H\n0.360078 0.273182 0.386363 H\n0.860078 0.773182 0.113637 H\n0.662998 0.580307 0.529025 H\n0.162998 0.080307 0.970975 H\n0.337002 0.419693 0.470975 H\n0.837002 0.919693 0.029025 H\n0.514269 0.588745 0.491332 H\n0.014269 0.088745 0.008668 H\n0.485731 0.411255 0.508668 H\n0.985731 0.911255 0.991332 H\n0.510367 0.602816 0.559534 H\n0.010367 0.102816 0.940466 H\n0.489633 0.397184 0.440466 H\n0.989633 0.897184 0.059534 H\n0.514018 0.486708 0.302100 H\n0.014018 0.986708 0.197900 H\n0.485982 0.513292 0.697900 H\n0.985982 0.013292 0.802100 H\n0.583292 0.441745 0.356805 H\n0.083292 0.941745 0.143195 H\n0.416708 0.558255 0.643195 H\n0.916708 0.058255 0.856805 H\n0.532340 0.387864 0.301082 H\n0.032340 0.887864 0.198918 H\n0.467660 0.612136 0.698918 H\n0.967660 0.112136 0.801082 H\n0.867333 0.375644 0.350483 H\n0.367333 0.875644 0.149517 H\n0.132667 0.624356 0.649517 H\n0.632667 0.124356 0.850483 H\n0.956072 0.376215 0.290579 H\n0.456072 0.876215 0.209421 H\n0.043928 0.623785 0.709421 H\n0.543928 0.123785 0.790579 H\n0.802166 0.320755 0.297495 H\n0.302166 0.820755 0.202505 H\n0.197834 0.679245 0.702505 H\n0.697834 0.179245 0.797495 H\n0.675909 0.385131 0.205691 H\n0.175909 0.885131 0.294309 H\n0.324091 0.614869 0.794309 H\n0.824091 0.114869 0.705691 H\n0.823183 0.442417 0.190402 H\n0.323183 0.942417 0.309598 H\n0.176817 0.557583 0.809598 H\n0.676817 0.057583 0.690402 H\n0.664532 0.483730 0.195684 H\n0.164532 0.983730 0.304316 H\n0.335468 0.516270 0.804316 H\n0.835468 0.016270 0.695684 H\n0.113342 0.452501 0.232561 H\n0.613342 0.952501 0.267439 H\n0.886658 0.547499 0.767439 H\n0.386658 0.047499 0.732561 H\n0.192657 0.486982 0.290577 H\n0.692657 0.986982 0.209423 H\n0.807343 0.513018 0.709423 H\n0.307343 0.013018 0.790577 H\n0.259621 0.514826 0.229077 H\n0.759621 0.014826 0.270923 H\n0.740379 0.485174 0.770923 H\n0.240379 0.985174 0.729077 H\n0.105231 0.615234 0.155584 H\n0.605231 0.115234 0.344416 H\n0.894769 0.384766 0.844416 H\n0.394769 0.884766 0.655584 H\n0.944814 0.647181 0.172499 H\n0.444814 0.147181 0.327501 H\n0.055186 0.352819 0.827501 H\n0.555186 0.852819 0.672499 H\n0.963433 0.549580 0.160996 H\n0.463433 0.049580 0.339004 H\n0.036567 0.450420 0.839004 H\n0.536567 0.950420 0.660996 H\n0.266577 0.671738 0.242801 H\n0.766577 0.171738 0.257199 H\n0.733423 0.328262 0.757199 H\n0.233423 0.828262 0.742801 H\n0.206042 0.669927 0.307822 H\n0.706042 0.169927 0.192178 H\n0.793958 0.330073 0.692178 H\n0.293958 0.830073 0.807822 H\n0.127268 0.725076 0.260207 H\n0.627268 0.225076 0.239793 H\n0.872732 0.274924 0.739793 H\n0.372732 0.774924 0.760207 H\n0.037722 0.878417 0.547570 C\n0.537722 0.378417 0.952430 C\n0.962278 0.121583 0.452430 C\n0.462278 0.621583 0.047570 C\n0.805063 0.981473 0.563427 C\n0.305063 0.481473 0.936573 C\n0.194937 0.018527 0.436573 C\n0.694937 0.518527 0.063427 C\n0.628349 0.940949 0.448154 C\n0.128349 0.440949 0.051846 C\n0.371651 0.059051 0.551846 C\n0.871651 0.559051 0.948154 C\n0.867924 0.916976 0.379672 C\n0.367924 0.416976 0.120328 C\n0.132076 0.083024 0.620328 C\n0.632076 0.583024 0.879672 C\n0.087575 0.753245 0.407505 C\n0.587575 0.253245 0.092495 C\n0.912425 0.246755 0.592495 C\n0.412425 0.746755 0.907505 C\n0.014871 0.665223 0.504812 C\n0.514871 0.165223 0.995188 C\n0.985129 0.334777 0.495188 C\n0.485129 0.834777 0.004812 C\n0.806339 0.509542 0.430069 C\n0.306339 0.009542 0.069931 C\n0.193661 0.490458 0.569931 C\n0.693661 0.990458 0.930069 C\n0.101186 0.526997 0.398549 C\n0.601186 0.026997 0.101451 C\n0.898814 0.473003 0.601451 C\n0.398814 0.973003 0.898549 C\n0.598757 0.655963 0.237920 C\n0.098756 0.155963 0.262080 C\n0.401243 0.344037 0.762080 C\n0.901243 0.844037 0.737920 C\n0.833087 0.763661 0.265414 C\n0.333087 0.263661 0.234586 C\n0.166913 0.236339 0.734586 C\n0.666913 0.736339 0.765414 C\n0.483587 0.635960 0.382981 C\n0.983587 0.135960 0.117019 C\n0.516413 0.364040 0.617019 C\n0.016413 0.864040 0.882981 C\n0.501279 0.797532 0.346727 C\n0.001279 0.297532 0.153273 C\n0.498721 0.202468 0.653273 C\n0.998721 0.702468 0.846727 C\n0.447503 0.764353 0.518950 C\n0.947503 0.264353 0.981050 C\n0.552497 0.235647 0.481050 C\n0.052497 0.735647 0.018950 C\n0.704633 0.745476 0.580853 C\n0.204633 0.245476 0.919147 C\n0.295367 0.254524 0.419147 C\n0.795367 0.754524 0.080853 C\n0.572293 0.612231 0.524433 C\n0.072293 0.112231 0.975567 C\n0.427707 0.387769 0.475567 C\n0.927707 0.887769 0.024433 C\n0.579781 0.442258 0.314241 C\n0.079781 0.942258 0.185759 C\n0.420219 0.557742 0.685759 C\n0.920219 0.057742 0.814241 C\n0.855161 0.374850 0.308114 C\n0.355161 0.874850 0.191886 C\n0.144839 0.625150 0.691886 C\n0.644839 0.125150 0.808114 C\n0.727900 0.440946 0.212097 C\n0.227900 0.940946 0.287903 C\n0.272100 0.559054 0.787903 C\n0.772100 0.059054 0.712097 C\n0.165458 0.502131 0.250786 C\n0.665458 0.002131 0.249214 C\n0.834542 0.497869 0.749214 C\n0.334542 0.997869 0.750786 C\n0.012543 0.601090 0.177873 C\n0.512543 0.101090 0.322127 C\n0.987457 0.398910 0.822127 C\n0.487457 0.898910 0.677873 C\n0.175163 0.671680 0.266917 C\n0.675163 0.171680 0.233083 C\n0.824837 0.328320 0.733083 C\n0.324837 0.828320 0.766917 C\n",
"nsites": 380,
"nelements": 3,
"elements": [
"Si",
"H",
"C"
],
"chemical_system": "C-H-Si",
"density": 0.9168823035689219,
"density_atomic": 0.08397318647213704,
"volume": 4525.254024105504,
"volume_molar": 7.171504396820995,
"formula_full": "Si44 H252 C84",
"formula_reduced": "Si11(H3C)21",
"formula_anonymous": "A11B21C63",
"energy": -1937.94044367,
"energy_per_atom": -5.099843272815789,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1937.94044367,
"band_gap": 3.4006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.943000Z",
"spacegroup": 14
}
]
}