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=12172",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12170",
"results": [
{
"id": "mp-667356",
"created_at": "2022-09-04T14:41:12.853113Z",
"structure_string": "P16 Ru16 C64 O48 F48\n1.0\n10.620326 0.000000 0.000000\n0.000000 10.493114 0.000000\n0.000000 0.002538 28.980089\nP Ru C O F\n16 16 64 48 48\ndirect\n0.099786 0.288911 0.347445 P\n0.599786 0.711089 0.152555 P\n0.216695 0.371460 0.916288 P\n0.400214 0.288911 0.847445 P\n0.783305 0.628540 0.083712 P\n0.233031 0.098610 0.402974 P\n0.900214 0.711089 0.652555 P\n0.131542 0.241330 0.832177 P\n0.868458 0.758670 0.167823 P\n0.283305 0.371460 0.416288 P\n0.266969 0.098610 0.902974 P\n0.716695 0.628540 0.583712 P\n0.368458 0.241330 0.332177 P\n0.631542 0.758670 0.667823 P\n0.733031 0.901390 0.097026 P\n0.766969 0.901390 0.597026 P\n0.236547 0.448886 0.836806 Ru\n0.084308 0.260279 0.430874 Ru\n0.440107 0.199090 0.410740 Ru\n0.559893 0.800910 0.589260 Ru\n0.763453 0.551114 0.163194 Ru\n0.940107 0.800910 0.089260 Ru\n0.805720 0.907722 0.680220 Ru\n0.415692 0.260279 0.930874 Ru\n0.305720 0.092278 0.819780 Ru\n0.736547 0.551114 0.663194 Ru\n0.915692 0.739721 0.569126 Ru\n0.694280 0.907722 0.180220 Ru\n0.059893 0.199090 0.910740 Ru\n0.584308 0.739721 0.069126 Ru\n0.194280 0.092278 0.319780 Ru\n0.263453 0.448886 0.336806 Ru\n0.620727 0.772731 0.004262 C\n0.917916 0.451069 0.161047 C\n0.261449 0.458920 0.770508 C\n0.466529 0.953124 0.606728 C\n0.317478 0.501209 0.459988 C\n0.049269 0.172294 0.977169 C\n0.082084 0.548931 0.838953 C\n0.653102 0.409219 0.149520 C\n0.064284 0.846971 0.572391 C\n0.682522 0.498791 0.540012 C\n0.054496 0.670064 0.681131 C\n0.324663 0.134066 0.754611 C\n0.509500 0.416876 0.940494 C\n0.296924 0.943632 0.308775 C\n0.796924 0.056368 0.191225 C\n0.417916 0.548931 0.338953 C\n0.778868 0.062351 0.567866 C\n0.585209 0.311715 0.407464 C\n0.846898 0.409219 0.649520 C\n0.966529 0.046876 0.893272 C\n0.703076 0.056368 0.691225 C\n0.238551 0.458920 0.270508 C\n0.490500 0.583124 0.059506 C\n0.761449 0.541080 0.729492 C\n0.554496 0.329936 0.818869 C\n0.001478 0.234778 0.787792 C\n0.564284 0.153029 0.927609 C\n0.879273 0.772731 0.504262 C\n0.582084 0.451069 0.661047 C\n0.914791 0.311715 0.907464 C\n0.182522 0.501209 0.959988 C\n0.153102 0.590781 0.350480 C\n0.120727 0.227269 0.495738 C\n0.990500 0.416876 0.440494 C\n0.278868 0.937649 0.932134 C\n0.435716 0.846971 0.072391 C\n0.945504 0.329936 0.318869 C\n0.962854 0.002251 0.675015 C\n0.738551 0.541080 0.229492 C\n0.501478 0.765222 0.712208 C\n0.824663 0.865934 0.745389 C\n0.498522 0.234778 0.287792 C\n0.935716 0.153029 0.427609 C\n0.033471 0.953124 0.106728 C\n0.675337 0.865934 0.245389 C\n0.203076 0.943632 0.808775 C\n0.085209 0.688285 0.092536 C\n0.950731 0.827706 0.022831 C\n0.537146 0.002251 0.175015 C\n0.462854 0.997749 0.824985 C\n0.817478 0.498791 0.040012 C\n0.037146 0.997749 0.324985 C\n0.009500 0.583124 0.559506 C\n0.450731 0.172294 0.477169 C\n0.221132 0.937649 0.432134 C\n0.379273 0.227269 0.995738 C\n0.414791 0.688285 0.592536 C\n0.533471 0.046876 0.393272 C\n0.175337 0.134066 0.254611 C\n0.998522 0.765222 0.212208 C\n0.346898 0.590781 0.850480 C\n0.549269 0.827706 0.522831 C\n0.721132 0.062351 0.067866 C\n0.445504 0.670064 0.181131 C\n0.587123 0.956228 0.382215 O\n0.943079 0.943533 0.328767 O\n0.912877 0.956228 0.882215 O\n0.164759 0.160768 0.216169 O\n0.085705 0.674986 0.357471 O\n0.829422 0.379936 0.906550 O\n0.353778 0.207195 0.033771 O\n0.653338 0.090275 0.924583 O\n0.721749 0.541766 0.268845 O\n0.355521 0.852877 0.301600 O\n0.144479 0.852877 0.801600 O\n0.646222 0.792805 0.966229 O\n0.644479 0.147123 0.698400 O\n0.278251 0.458234 0.731155 O\n0.414295 0.674986 0.857471 O\n0.556921 0.943533 0.828767 O\n0.490308 0.392777 0.658699 O\n0.044578 0.158012 0.016692 O\n0.170578 0.620064 0.093450 O\n0.146222 0.207195 0.533771 O\n0.955422 0.841988 0.983308 O\n0.846662 0.090275 0.424583 O\n0.346662 0.909725 0.075417 O\n0.009692 0.392777 0.158699 O\n0.664759 0.839232 0.283831 O\n0.329422 0.620064 0.593450 O\n0.853778 0.792805 0.466229 O\n0.412877 0.043772 0.617785 O\n0.056921 0.056467 0.671233 O\n0.544578 0.841988 0.483308 O\n0.855521 0.147123 0.198400 O\n0.564342 0.510939 0.945538 O\n0.153338 0.909725 0.575417 O\n0.443079 0.056467 0.171233 O\n0.455422 0.158012 0.516692 O\n0.670578 0.379936 0.406550 O\n0.064342 0.489061 0.554462 O\n0.990308 0.607223 0.841301 O\n0.335241 0.160768 0.716169 O\n0.935658 0.510939 0.445538 O\n0.509692 0.607223 0.341301 O\n0.435658 0.489061 0.054462 O\n0.835241 0.839232 0.783831 O\n0.087123 0.043772 0.117785 O\n0.585705 0.325014 0.142529 O\n0.914295 0.325014 0.642529 O\n0.221749 0.458234 0.231155 O\n0.778251 0.541766 0.768845 O\n0.723132 0.409405 0.038283 F\n0.330079 0.452931 0.503520 F\n0.169921 0.452931 0.003520 F\n0.141587 0.765364 0.675948 F\n0.905431 0.315401 0.799304 F\n0.358413 0.765364 0.175948 F\n0.459202 0.649756 0.227651 F\n0.094569 0.684599 0.200696 F\n0.450602 0.885007 0.716914 F\n0.101896 0.888745 0.429909 F\n0.042429 0.269847 0.744879 F\n0.699841 0.150697 0.587055 F\n0.959202 0.350244 0.272349 F\n0.800159 0.150697 0.087055 F\n0.457571 0.269847 0.244879 F\n0.199841 0.849303 0.912945 F\n0.398104 0.888745 0.929909 F\n0.950602 0.114993 0.783086 F\n0.394671 0.562017 0.162806 F\n0.858413 0.234636 0.324052 F\n0.574181 0.434485 0.550149 F\n0.549398 0.114993 0.283086 F\n0.300159 0.849303 0.412945 F\n0.542429 0.730153 0.755121 F\n0.641587 0.234636 0.824052 F\n0.252013 0.945997 0.477986 F\n0.669921 0.547069 0.496480 F\n0.894671 0.437983 0.337194 F\n0.776868 0.409405 0.538283 F\n0.957571 0.730153 0.255121 F\n0.049398 0.885007 0.216914 F\n0.040798 0.649756 0.727651 F\n0.247987 0.945997 0.977986 F\n0.223132 0.590595 0.461717 F\n0.747987 0.054003 0.522014 F\n0.601896 0.111255 0.070091 F\n0.898104 0.111255 0.570091 F\n0.405431 0.684599 0.700696 F\n0.752013 0.054003 0.022014 F\n0.074181 0.565515 0.949851 F\n0.605329 0.437983 0.837194 F\n0.276868 0.590595 0.961717 F\n0.105329 0.562017 0.662806 F\n0.594569 0.315401 0.299304 F\n0.425819 0.565515 0.449851 F\n0.925819 0.434485 0.050149 F\n0.540798 0.350244 0.772349 F\n0.830079 0.547069 0.996480 F\n",
"nsites": 192,
"nelements": 5,
"elements": [
"P",
"Ru",
"C",
"O",
"F"
],
"chemical_system": "C-F-O-P-Ru",
"density": 2.3452753175353522,
"density_atomic": 0.05945101513276169,
"volume": 3229.5495639769906,
"volume_molar": 10.129584409201073,
"formula_full": "P16 Ru16 C64 O48 F48",
"formula_reduced": "PRuC4(OF)3",
"formula_anonymous": "ABC3D3E4",
"energy": -1394.14533373,
"energy_per_atom": -7.261173613177083,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1338.99333373,
"band_gap": 2.7145,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005884,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.215000Z",
"spacegroup": 14
},
{
"id": "mp-744721",
"created_at": "2022-09-04T14:40:41.010017Z",
"structure_string": "Cr2 Co6 H48 C12 N60 O66\n1.0\n12.587962 7.267663 4.463320\n-12.587962 7.267663 4.463320\n-0.000000 -14.535326 4.463320\nCr Co H C N O\n2 6 48 12 60 66\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.817617 0.728161 0.271924 Co\n0.728161 0.271924 0.817617 Co\n0.271924 0.817617 0.728161 Co\n0.182383 0.271839 0.728076 Co\n0.271839 0.728076 0.182383 Co\n0.728076 0.182383 0.271839 Co\n0.987442 0.868535 0.781630 H\n0.868535 0.781630 0.987442 H\n0.781630 0.987442 0.868535 H\n0.012558 0.131465 0.218370 H\n0.131465 0.218370 0.012558 H\n0.218370 0.012558 0.131465 H\n0.956216 0.877703 0.662756 H\n0.877703 0.662756 0.956216 H\n0.662756 0.956216 0.877703 H\n0.043784 0.122297 0.337244 H\n0.122297 0.337244 0.043784 H\n0.337244 0.043784 0.122297 H\n0.864955 0.963558 0.623925 H\n0.963558 0.623925 0.864955 H\n0.623925 0.864955 0.963558 H\n0.135045 0.036442 0.376075 H\n0.036442 0.376075 0.135045 H\n0.376075 0.135045 0.036442 H\n0.841554 0.036087 0.723270 H\n0.036087 0.723270 0.841554 H\n0.723270 0.841554 0.036087 H\n0.158446 0.963913 0.276730 H\n0.963913 0.276730 0.158446 H\n0.276730 0.158446 0.963913 H\n0.628311 0.716942 0.402803 H\n0.716942 0.402803 0.628311 H\n0.402803 0.628311 0.716942 H\n0.371689 0.283058 0.597197 H\n0.283058 0.597197 0.371689 H\n0.597197 0.371689 0.283058 H\n0.618809 0.832722 0.462356 H\n0.832722 0.462356 0.618809 H\n0.462356 0.618809 0.832722 H\n0.381191 0.167278 0.537644 H\n0.167278 0.537644 0.381191 H\n0.537644 0.381191 0.167278 H\n0.541468 0.831552 0.575393 H\n0.831552 0.575393 0.541468 H\n0.575393 0.541468 0.831552 H\n0.458532 0.168448 0.424607 H\n0.168448 0.424607 0.458532 H\n0.424607 0.458532 0.168448 H\n0.537393 0.745363 0.626168 H\n0.745363 0.626168 0.537393 H\n0.626168 0.537393 0.745363 H\n0.462607 0.254637 0.373832 H\n0.254637 0.373832 0.462607 H\n0.373832 0.462607 0.254637 H\n0.915208 0.957047 0.765278 C\n0.957047 0.765278 0.915208 C\n0.765278 0.915208 0.957047 C\n0.084792 0.042953 0.234722 C\n0.042953 0.234722 0.084792 C\n0.234722 0.084792 0.042953 C\n0.587878 0.723449 0.516376 C\n0.723449 0.516376 0.587878 C\n0.516376 0.587878 0.723449 C\n0.412122 0.276552 0.483624 C\n0.276552 0.483624 0.412122 C\n0.483624 0.412122 0.276552 C\n0.841305 0.762221 0.422744 N\n0.762221 0.422744 0.841305 N\n0.422744 0.841305 0.762221 N\n0.158695 0.237779 0.577256 N\n0.237779 0.577256 0.158695 N\n0.577256 0.158695 0.237779 N\n0.642614 0.653697 0.200632 N\n0.653697 0.200632 0.642614 N\n0.200632 0.642614 0.653697 N\n0.357386 0.346303 0.799368 N\n0.346303 0.799368 0.357386 N\n0.799368 0.357386 0.346303 N\n0.691633 0.116739 0.784883 N\n0.116739 0.784883 0.691633 N\n0.784883 0.691633 0.116739 N\n0.308367 0.883261 0.215117 N\n0.883261 0.215117 0.308367 N\n0.215117 0.308367 0.883261 N\n0.007148 0.199698 0.655901 N\n0.199698 0.655901 0.007148 N\n0.655901 0.007148 0.199698 N\n0.992852 0.800302 0.344099 N\n0.800302 0.344099 0.992852 N\n0.344099 0.992852 0.800302 N\n0.788108 0.592012 0.225985 N\n0.592012 0.225985 0.788108 N\n0.225985 0.788108 0.592012 N\n0.211892 0.407988 0.774015 N\n0.407988 0.774015 0.211892 N\n0.774015 0.211892 0.407988 N\n0.157091 0.139393 0.691387 N\n0.139393 0.691387 0.157091 N\n0.691387 0.157091 0.139393 N\n0.842909 0.860607 0.308613 N\n0.860607 0.308613 0.842909 N\n0.308613 0.842909 0.860607 N\n0.957102 0.896909 0.734969 N\n0.896909 0.734969 0.957102 N\n0.734969 0.957102 0.896909 N\n0.042898 0.103091 0.265031 N\n0.103091 0.265031 0.042898 N\n0.265031 0.042898 0.103091 N\n0.873827 0.991074 0.700409 N\n0.991074 0.700409 0.873827 N\n0.700409 0.873827 0.991074 N\n0.126173 0.008926 0.299591 N\n0.008926 0.299591 0.126173 N\n0.299591 0.126173 0.008926 N\n0.612402 0.760888 0.455954 N\n0.760888 0.455954 0.612402 N\n0.455954 0.612402 0.760888 N\n0.387598 0.239112 0.544046 N\n0.239112 0.544046 0.387598 N\n0.544046 0.387598 0.239112 N\n0.556274 0.772904 0.579847 N\n0.772904 0.579847 0.556274 N\n0.579847 0.556274 0.772904 N\n0.443726 0.227096 0.420153 N\n0.227096 0.420153 0.443726 N\n0.420153 0.443726 0.227096 N\n0.911716 0.984431 0.854093 O\n0.984431 0.854093 0.911716 O\n0.854093 0.911716 0.984431 O\n0.088284 0.015569 0.145907 O\n0.015569 0.145907 0.088284 O\n0.145907 0.088284 0.015569 O\n0.598452 0.642342 0.513170 O\n0.642342 0.513170 0.598452 O\n0.513170 0.598452 0.642342 O\n0.401548 0.357658 0.486830 O\n0.357658 0.486830 0.401548 O\n0.486830 0.401548 0.357658 O\n0.689624 0.989104 0.482275 O\n0.989104 0.482275 0.689624 O\n0.482275 0.689624 0.989104 O\n0.310376 0.010896 0.517725 O\n0.010896 0.517725 0.310376 O\n0.517725 0.310376 0.010896 O\n0.789354 0.677761 0.423392 O\n0.677761 0.423392 0.789354 O\n0.423392 0.789354 0.677761 O\n0.210646 0.322239 0.576608 O\n0.322239 0.576608 0.210646 O\n0.576608 0.210646 0.322239 O\n0.902053 0.865793 0.507994 O\n0.865793 0.507994 0.902053 O\n0.507994 0.902053 0.865793 O\n0.097947 0.134207 0.492006 O\n0.134207 0.492006 0.097947 O\n0.492006 0.097947 0.134207 O\n0.454437 0.865769 0.426855 O\n0.865769 0.426855 0.454437 O\n0.426855 0.454437 0.865769 O\n0.545563 0.134231 0.573145 O\n0.134231 0.573145 0.545563 O\n0.573145 0.545563 0.134231 O\n0.616793 0.721097 0.232947 O\n0.721097 0.232947 0.616793 O\n0.232947 0.616793 0.721097 O\n0.383207 0.278903 0.767053 O\n0.278903 0.767053 0.383207 O\n0.767053 0.383207 0.278903 O\n0.598347 0.045711 0.761711 O\n0.045711 0.761711 0.598347 O\n0.761711 0.598347 0.045711 O\n0.401653 0.954289 0.238289 O\n0.954289 0.238289 0.401653 O\n0.238289 0.401653 0.954289 O\n0.765492 0.097532 0.788804 O\n0.097532 0.788804 0.765492 O\n0.788804 0.765492 0.097532 O\n0.234508 0.902468 0.211196 O\n0.902468 0.211196 0.234508 O\n0.211196 0.234508 0.902468 O\n0.986450 0.264212 0.706215 O\n0.264212 0.706215 0.986450 O\n0.706215 0.986450 0.264212 O\n0.013550 0.735788 0.293785 O\n0.735788 0.293785 0.013550 O\n0.293785 0.013550 0.735788 O\n0.935842 0.096340 0.570094 O\n0.096340 0.570094 0.935842 O\n0.570094 0.935842 0.096340 O\n0.064158 0.903660 0.429906 O\n0.903660 0.429906 0.064158 O\n0.429906 0.064158 0.903660 O\n",
"nsites": 194,
"nelements": 6,
"elements": [
"Cr",
"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-Cr-H-N-O",
"density": 1.7259453402376232,
"density_atomic": 0.07918487772876472,
"volume": 2449.962739912491,
"volume_molar": 7.605165194076439,
"formula_full": "Cr2 Co6 H48 C12 N60 O66",
"formula_reduced": "CrCo3H24C6(N10O11)3",
"formula_anonymous": "AB3C6D24E30F33",
"energy": -1213.80364503,
"energy_per_atom": -6.256719819742268,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1154.63564503,
"band_gap": 0.5861000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9687539,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.480000Z",
"spacegroup": 148
},
{
"id": "mp-1202362",
"created_at": "2022-09-04T14:39:11.879608Z",
"structure_string": "Yb8 Ta50 O136\n1.0\n-3.144072 -5.445693 0.000000\n-3.144073 5.445694 0.000000\n0.000000 0.000000 -72.467442\nYb Ta O\n8 50 136\ndirect\n0.666675 0.333323 0.042853 Yb\n0.666675 0.333323 0.457147 Yb\n0.333352 0.666677 0.542853 Yb\n0.333352 0.666677 0.957147 Yb\n0.666671 0.333333 0.181153 Yb\n0.666671 0.333333 0.318847 Yb\n0.333337 0.666667 0.681153 Yb\n0.333337 0.666667 0.818847 Yb\n0.357613 1.000000 0.000000 Ta\n0.642392 0.642386 0.000001 Ta\n0.000006 0.357614 0.999999 Ta\n0.357613 1.000000 0.500000 Ta\n0.642392 0.642386 0.499999 Ta\n0.000006 0.357614 0.500001 Ta\n0.333335 0.666667 0.042617 Ta\n0.333335 0.666667 0.457383 Ta\n0.666668 0.333333 0.542617 Ta\n0.666668 0.333333 0.957383 Ta\n0.359416 0.358821 0.085356 Ta\n0.999405 0.640590 0.085356 Ta\n0.641182 0.000599 0.085356 Ta\n0.359416 0.358821 0.414644 Ta\n0.999405 0.640590 0.414644 Ta\n0.641182 0.000599 0.414644 Ta\n0.000595 0.641179 0.585356 Ta\n0.358816 0.359410 0.585356 Ta\n0.640583 0.999401 0.585356 Ta\n0.000595 0.641179 0.914644 Ta\n0.358816 0.359410 0.914644 Ta\n0.640583 0.999401 0.914644 Ta\n0.359361 0.358190 0.138551 Ta\n0.998825 0.640641 0.138550 Ta\n0.641809 0.001173 0.138551 Ta\n0.359361 0.358190 0.361449 Ta\n0.998825 0.640641 0.361450 Ta\n0.641809 0.001173 0.361449 Ta\n0.001171 0.641810 0.638551 Ta\n0.358184 0.359359 0.638550 Ta\n0.640636 0.998827 0.638551 Ta\n0.001171 0.641810 0.861449 Ta\n0.358184 0.359359 0.861450 Ta\n0.640636 0.998827 0.861449 Ta\n0.333327 0.666668 0.180949 Ta\n0.333327 0.666668 0.319051 Ta\n0.666659 0.333332 0.680949 Ta\n0.666659 0.333332 0.819051 Ta\n0.358730 0.000618 0.223481 Ta\n0.641892 0.641273 0.223479 Ta\n0.999382 0.358109 0.223480 Ta\n0.358730 0.000618 0.276519 Ta\n0.641892 0.641273 0.276521 Ta\n0.999382 0.358109 0.276520 Ta\n0.358111 0.999382 0.723481 Ta\n0.000619 0.358727 0.723479 Ta\n0.641273 0.641891 0.723480 Ta\n0.358111 0.999382 0.776519 Ta\n0.000619 0.358727 0.776521 Ta\n0.641273 0.641891 0.776520 Ta\n0.243897 0.243890 0.000000 O\n0.000007 0.756110 1.000000 O\n0.756136 1.000000 0.000000 O\n0.243897 0.243890 0.500000 O\n0.000007 0.756110 0.500000 O\n0.756136 1.000000 0.500000 O\n0.666675 0.333332 0.005586 O\n0.666675 0.333332 0.494414 O\n0.333343 0.666668 0.505586 O\n0.333343 0.666668 0.994414 O\n0.051392 0.435804 0.026633 O\n0.384409 0.948608 0.026634 O\n0.564199 0.615587 0.026634 O\n0.051392 0.435804 0.473367 O\n0.384409 0.948608 0.473366 O\n0.564199 0.615587 0.473367 O\n0.615588 0.564196 0.526633 O\n0.435802 0.051392 0.526634 O\n0.948612 0.384413 0.526633 O\n0.615588 0.564196 0.973367 O\n0.435802 0.051392 0.973366 O\n0.948612 0.384413 0.973367 O\n0.380116 0.433249 0.058565 O\n0.053135 0.619887 0.058565 O\n0.566749 0.946861 0.058565 O\n0.380116 0.433249 0.441435 O\n0.053135 0.619887 0.441435 O\n0.566749 0.946861 0.441435 O\n0.946867 0.566751 0.558565 O\n0.433248 0.380113 0.558565 O\n0.619888 0.053139 0.558565 O\n0.946867 0.566751 0.941435 O\n0.433248 0.380113 0.941435 O\n0.619888 0.053139 0.941435 O\n0.666668 0.333333 0.079484 O\n0.666668 0.333333 0.420516 O\n0.333335 0.666667 0.579484 O\n0.333335 0.666667 0.920516 O\n0.999246 0.245139 0.085112 O\n0.245899 0.000753 0.085112 O\n0.754850 0.754098 0.085112 O\n0.999246 0.245139 0.414888 O\n0.245899 0.000753 0.414888 O\n0.754850 0.754098 0.414888 O\n0.754107 0.754861 0.585112 O\n0.245147 0.999247 0.585112 O\n0.000753 0.245902 0.585112 O\n0.754107 0.754861 0.914888 O\n0.245147 0.999247 0.914888 O\n0.000753 0.245902 0.914888 O\n0.333332 0.666666 0.089735 O\n0.333332 0.666666 0.410265 O\n0.666666 0.333334 0.589735 O\n0.666666 0.333334 0.910265 O\n0.416797 0.377666 0.111959 O\n0.960857 0.583201 0.111959 O\n0.622339 0.039137 0.111959 O\n0.416797 0.377666 0.388041 O\n0.960857 0.583201 0.388041 O\n0.622339 0.039137 0.388041 O\n0.039131 0.622334 0.611959 O\n0.377656 0.416799 0.611959 O\n0.583202 0.960863 0.611959 O\n0.039131 0.622334 0.888041 O\n0.377656 0.416799 0.888041 O\n0.583202 0.960863 0.888041 O\n0.333331 0.666664 0.134684 O\n0.333331 0.666664 0.365316 O\n0.666667 0.333336 0.634684 O\n0.666667 0.333336 0.865316 O\n0.245738 0.000743 0.138713 O\n0.755005 0.754263 0.138713 O\n0.999255 0.244987 0.138713 O\n0.245738 0.000743 0.361287 O\n0.755005 0.754263 0.361287 O\n0.999255 0.244987 0.361287 O\n0.244995 0.999257 0.638713 O\n0.000742 0.245737 0.638713 O\n0.754269 0.755013 0.638713 O\n0.244995 0.999257 0.861287 O\n0.000742 0.245737 0.861287 O\n0.754269 0.755013 0.861287 O\n0.666666 0.333333 0.144459 O\n0.666666 0.333333 0.355541 O\n0.333333 0.666667 0.644459 O\n0.333333 0.666667 0.855541 O\n0.378198 0.429625 0.165359 O\n0.051424 0.621805 0.165359 O\n0.570380 0.948581 0.165359 O\n0.378198 0.429625 0.334641 O\n0.051424 0.621805 0.334641 O\n0.570380 0.948581 0.334641 O\n0.948573 0.570375 0.665359 O\n0.429619 0.378195 0.665359 O\n0.621799 0.051419 0.665359 O\n0.948573 0.570375 0.834641 O\n0.429619 0.378195 0.834641 O\n0.621799 0.051419 0.834641 O\n0.052547 0.431449 0.196757 O\n0.378891 0.947441 0.196757 O\n0.568564 0.621098 0.196755 O\n0.052547 0.431449 0.303243 O\n0.378891 0.947441 0.303243 O\n0.568564 0.621098 0.303245 O\n0.621098 0.568551 0.696757 O\n0.431450 0.052559 0.696757 O\n0.947466 0.378902 0.696755 O\n0.621098 0.568551 0.803243 O\n0.431450 0.052559 0.803243 O\n0.947466 0.378902 0.803245 O\n0.666671 0.333335 0.217764 O\n0.666671 0.333335 0.282236 O\n0.333336 0.666665 0.717764 O\n0.333336 0.666665 0.782236 O\n0.245268 0.244403 0.223309 O\n0.999139 0.754739 0.223311 O\n0.755603 0.000866 0.223309 O\n0.245268 0.244403 0.276691 O\n0.999139 0.754739 0.276689 O\n0.755603 0.000866 0.276691 O\n0.000865 0.755597 0.723309 O\n0.244401 0.245261 0.723311 O\n0.754737 0.999134 0.723309 O\n0.000865 0.755597 0.776691 O\n0.244401 0.245261 0.776689 O\n0.754737 0.999134 0.776691 O\n0.333341 0.666669 0.227645 O\n0.333341 0.666669 0.272355 O\n0.666672 0.333331 0.727645 O\n0.666672 0.333331 0.772355 O\n0.417516 0.037823 0.250000 O\n0.620302 0.582511 0.250000 O\n0.962183 0.379700 0.250000 O\n0.379693 0.962177 0.750000 O\n0.037790 0.417489 0.750000 O\n0.582483 0.620300 0.750000 O\n",
"nsites": 194,
"nelements": 3,
"elements": [
"Yb",
"Ta",
"O"
],
"chemical_system": "O-Ta-Yb",
"density": 8.436532066119218,
"density_atomic": 0.07817773008134594,
"volume": 2481.5251069343917,
"volume_molar": 7.703140975996371,
"formula_full": "Yb8 Ta50 O136",
"formula_reduced": "Yb4Ta25O68",
"formula_anonymous": "A4B25C68",
"energy": -1927.3848477,
"energy_per_atom": -9.934973441752577,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1833.9528477,
"band_gap": 0.0184999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.8573358,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.376000Z",
"spacegroup": 190
},
{
"id": "mp-685339",
"created_at": "2022-09-04T14:43:50.056167Z",
"structure_string": "Bi36 Ir36 O123\n1.0\n6.371111 -0.000015 3.678436\n2.123689 6.006745 3.678436\n0.020220 0.014298 66.176819\nBi Ir O\n36 36 123\ndirect\n0.503112 0.986689 0.056345 Bi\n0.503104 0.503104 0.056344 Bi\n0.508167 0.508167 0.108389 Bi\n0.986689 0.503112 0.056345 Bi\n0.501485 0.501485 0.165976 Bi\n0.499937 0.000151 0.277775 Bi\n0.500542 0.500542 0.222042 Bi\n0.501488 0.003263 0.165974 Bi\n0.499934 0.499934 0.277776 Bi\n0.003263 0.501488 0.165974 Bi\n0.500025 0.500025 0.333324 Bi\n0.500009 0.500009 0.388883 Bi\n0.000040 0.500038 0.499987 Bi\n0.000151 0.499937 0.277775 Bi\n0.500002 0.500002 0.444443 Bi\n0.500012 0.999998 0.388883 Bi\n0.999998 0.500012 0.388883 Bi\n0.500038 0.500038 0.499987 Bi\n0.500114 0.500114 0.555518 Bi\n0.500038 0.000040 0.499987 Bi\n0.500022 0.500022 0.611118 Bi\n0.499445 0.499445 0.666854 Bi\n0.500017 -0.000067 0.611117 Bi\n0.498541 0.498541 0.722931 Bi\n-0.000067 0.500017 0.611117 Bi\n0.491153 0.491153 0.780724 Bi\n0.498536 0.996575 0.722929 Bi\n0.996575 0.498536 0.722929 Bi\n0.495376 0.495376 0.833037 Bi\n0.497164 0.014764 0.943433 Bi\n0.496095 0.496095 0.890193 Bi\n0.495358 0.011942 0.833035 Bi\n0.011942 0.495358 0.833035 Bi\n0.497172 0.497172 0.943432 Bi\n0.500285 0.500285 0.999905 Bi\n0.014764 0.497164 0.943433 Bi\n0.000135 0.000135 0.000021 Ir\n0.499548 0.000134 0.000020 Ir\n0.000134 0.499548 0.000020 Ir\n0.000148 0.000148 0.055505 Ir\n0.499968 0.999589 0.111204 Ir\n0.999589 0.499968 0.111204 Ir\n0.499610 0.000265 0.222206 Ir\n0.999590 0.999590 0.111204 Ir\n0.000265 0.499610 0.222206 Ir\n0.000000 0.000000 0.277776 Ir\n0.999784 0.999784 0.166736 Ir\n0.500053 0.000154 0.333294 Ir\n0.000263 0.000263 0.222206 Ir\n0.000154 0.500053 0.333294 Ir\n0.000031 0.000031 0.499990 Ir\n0.500029 -0.000056 0.444454 Ir\n0.000153 0.000153 0.333294 Ir\n-0.000056 0.500029 0.444454 Ir\n0.000056 0.000056 0.388872 Ir\n0.500120 0.000315 0.555471 Ir\n-0.000059 -0.000059 0.444454 Ir\n0.000315 0.500120 0.555471 Ir\n0.000147 0.000147 0.722173 Ir\n0.000318 0.000318 0.555471 Ir\n0.500347 0.999963 0.666635 Ir\n0.000151 0.000151 0.611059 Ir\n0.999963 0.500347 0.666635 Ir\n0.999963 0.999963 0.666635 Ir\n0.499848 -0.000233 0.777847 Ir\n-0.000233 0.499848 0.777847 Ir\n0.500773 0.999828 0.888841 Ir\n-0.000231 -0.000231 0.777847 Ir\n0.999828 0.500773 0.888841 Ir\n0.999923 0.999923 0.833361 Ir\n0.999666 0.999666 0.944557 Ir\n0.999830 0.999830 0.888842 Ir\n0.084271 0.084271 0.074002 O\n0.081464 0.665633 0.009698 O\n0.367419 0.367419 0.044193 O\n0.084273 0.665444 0.074002 O\n0.665633 0.081464 0.009698 O\n0.330998 0.330998 0.102206 O\n0.081804 0.081804 0.185367 O\n0.084653 0.667546 0.120028 O\n0.330031 0.919268 0.036824 O\n0.665444 0.084273 0.074002 O\n0.665623 0.665623 0.009699 O\n0.081806 0.668102 0.185366 O\n0.330999 0.918137 0.102206 O\n0.667546 0.084653 0.120028 O\n0.919268 0.330031 0.036824 O\n0.387253 0.387253 0.148695 O\n0.081647 0.081647 0.296498 O\n0.331079 0.331079 0.213237 O\n0.081513 0.668484 0.231281 O\n0.332986 0.917331 0.148038 O\n0.668102 0.081806 0.185366 O\n0.918137 0.330999 0.102206 O\n0.667548 0.667548 0.120028 O\n0.919273 0.919273 0.036823 O\n0.081647 0.668213 0.296498 O\n0.626904 0.626904 0.179920 O\n0.331076 0.918714 0.213238 O\n0.668484 0.081513 0.231281 O\n0.375577 0.375577 0.263697 O\n0.917331 0.332986 0.148038 O\n0.081849 0.081849 0.407575 O\n0.081442 0.668443 0.342407 O\n0.331499 0.331499 0.324273 O\n0.331856 0.918246 0.259072 O\n0.668213 0.081647 0.296498 O\n0.918714 0.331076 0.213238 O\n0.668481 0.668481 0.231281 O\n0.917335 0.917335 0.148038 O\n0.375255 0.375255 0.374914 O\n0.624688 0.624688 0.291772 O\n0.331497 0.918527 0.324273 O\n0.918246 0.331856 0.259072 O\n0.668443 0.081442 0.342407 O\n0.081853 0.668134 0.407575 O\n0.331676 0.331676 0.435357 O\n0.081677 0.081677 0.518721 O\n0.081563 0.668358 0.453526 O\n0.331867 0.918229 0.370184 O\n0.668134 0.081853 0.407575 O\n0.668444 0.668444 0.342407 O\n0.918527 0.331497 0.324273 O\n0.918249 0.918249 0.259071 O\n0.668358 0.081563 0.453526 O\n0.624803 0.624803 0.402844 O\n0.375278 0.375278 0.486017 O\n0.918229 0.331867 0.370184 O\n0.081683 0.668153 0.518720 O\n0.331676 0.918436 0.435358 O\n0.331793 0.918225 0.481306 O\n0.081847 0.081847 0.629826 O\n0.331568 0.331568 0.546487 O\n0.081557 0.668380 0.564632 O\n0.668153 0.081683 0.518720 O\n0.918436 0.331676 0.435358 O\n0.668357 0.668357 0.453525 O\n0.918233 0.918233 0.370185 O\n0.331559 0.918474 0.546487 O\n0.668380 0.081557 0.564632 O\n0.918225 0.331793 0.481306 O\n0.375285 0.375285 0.597127 O\n0.624752 0.624752 0.513972 O\n0.081852 0.667875 0.629826 O\n0.331863 0.918166 0.592421 O\n0.331663 0.331663 0.657598 O\n0.082943 0.082943 0.740820 O\n0.081579 0.668627 0.675688 O\n0.918228 0.918228 0.481306 O\n0.667875 0.081852 0.629826 O\n0.918474 0.331559 0.546487 O\n0.668371 0.668371 0.564633 O\n0.668627 0.081579 0.675688 O\n0.918166 0.331863 0.592421 O\n0.624409 0.624409 0.625197 O\n0.373105 0.373105 0.708965 O\n0.082946 0.666731 0.740820 O\n0.331665 0.918293 0.657599 O\n0.332758 0.332758 0.768819 O\n0.081445 0.081445 0.852028 O\n0.332155 0.917918 0.703557 O\n0.082054 0.669042 0.786651 O\n0.918172 0.918172 0.592420 O\n0.666731 0.082946 0.740820 O\n0.918293 0.331665 0.657599 O\n0.668624 0.668624 0.675687 O\n0.669042 0.082054 0.786651 O\n0.917918 0.332155 0.703557 O\n0.332758 0.915111 0.768819 O\n0.081444 0.668856 0.852029 O\n0.612825 0.612825 0.740169 O\n0.334619 0.334619 0.879467 O\n0.080743 0.080743 0.963221 O\n0.334793 0.915623 0.814884 O\n0.081289 0.668567 0.897954 O\n0.668856 0.081444 0.852029 O\n0.915111 0.332758 0.768819 O\n0.917920 0.917920 0.703557 O\n0.669040 0.669040 0.786651 O\n0.668567 0.081289 0.897954 O\n0.915623 0.334793 0.814884 O\n0.624943 0.624943 0.847241 O\n0.334623 0.915555 0.879468 O\n0.080746 0.669540 0.963220 O\n0.333994 0.333994 0.990374 O\n0.334364 0.915749 0.926015 O\n0.915555 0.334623 0.879468 O\n0.669540 0.080746 0.963220 O\n0.668569 0.668569 0.897953 O\n0.915624 0.915624 0.814884 O\n0.632244 0.632244 0.955919 O\n0.915749 0.334364 0.926015 O\n0.333983 0.918648 0.990375 O\n0.918648 0.333983 0.990375 O\n0.915751 0.915751 0.926015 O\n",
"nsites": 195,
"nelements": 3,
"elements": [
"Bi",
"Ir",
"O"
],
"chemical_system": "Bi-Ir-O",
"density": 10.763148356218336,
"density_atomic": 0.07701741398429877,
"volume": 2531.8949301485745,
"volume_molar": 7.819193671223119,
"formula_full": "Bi36 Ir36 O123",
"formula_reduced": "Bi12Ir12O41",
"formula_anonymous": "A12B12C41",
"energy": -1347.38475533,
"energy_per_atom": -6.909665411948718,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1262.88375533,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1334987,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.453000Z",
"spacegroup": 156
},
{
"id": "mp-686044",
"created_at": "2022-09-04T14:39:46.927320Z",
"structure_string": "Bi36 Rh36 O123\n1.0\n6.350107 0.000012 3.666299\n2.116714 5.986934 3.666299\n0.073985 0.052315 65.865232\nBi Rh O\n36 36 123\ndirect\n0.988819 0.500858 0.056607 Bi\n0.500171 0.500171 0.999942 Bi\n0.500857 0.500857 0.056607 Bi\n0.003931 0.502173 0.165747 Bi\n0.500858 0.988819 0.056607 Bi\n0.508189 0.508189 0.108380 Bi\n0.502180 0.502180 0.165747 Bi\n0.000320 0.500239 0.277687 Bi\n0.502173 0.003931 0.165747 Bi\n0.500998 0.500998 0.221889 Bi\n0.500232 0.500232 0.277685 Bi\n0.500239 0.000320 0.277687 Bi\n0.500188 0.500188 0.333271 Bi\n0.500124 0.500124 0.388851 Bi\n0.500124 0.000095 0.388851 Bi\n0.500056 0.500056 0.444425 Bi\n0.000095 0.500124 0.388851 Bi\n0.499859 0.499859 0.500035 Bi\n0.499857 -0.000008 0.500035 Bi\n0.499873 0.499873 0.555599 Bi\n-0.000008 0.499857 0.500035 Bi\n0.499806 0.499806 0.611189 Bi\n0.995899 0.497798 0.723168 Bi\n0.499802 0.999688 0.611190 Bi\n0.497798 0.995899 0.723168 Bi\n0.499036 0.499036 0.666988 Bi\n0.999688 0.499802 0.611190 Bi\n0.497803 0.497803 0.723168 Bi\n0.008601 0.496974 0.833050 Bi\n0.491355 0.491355 0.780660 Bi\n0.496975 0.496975 0.833049 Bi\n0.012184 0.499035 0.943305 Bi\n0.497101 0.497101 0.889858 Bi\n0.496974 0.008601 0.833050 Bi\n0.499043 0.499043 0.943303 Bi\n0.499035 0.012184 0.943305 Bi\n-0.000064 -0.000064 0.000085 Rh\n-0.000067 0.499376 0.000085 Rh\n0.499376 -0.000067 0.000085 Rh\n0.000702 0.000702 0.055320 Rh\n0.000298 0.498270 0.111236 Rh\n0.498270 0.000298 0.111236 Rh\n0.000037 0.500292 0.333292 Rh\n0.500292 0.000037 0.333292 Rh\n0.000292 0.000292 0.111237 Rh\n0.499517 0.000324 0.222203 Rh\n0.000324 0.499517 0.222203 Rh\n0.999771 0.999771 0.166745 Rh\n0.000147 0.500144 0.444397 Rh\n0.000042 0.000042 0.333290 Rh\n0.000332 0.000332 0.222202 Rh\n0.000200 0.000200 0.277710 Rh\n0.500144 0.000147 0.444397 Rh\n0.000292 0.000292 0.388794 Rh\n0.000114 0.000114 0.722185 Rh\n0.500511 0.999542 0.666712 Rh\n0.000141 0.000141 0.444397 Rh\n0.499842 0.999733 0.555631 Rh\n0.999733 0.499842 0.555631 Rh\n0.000072 0.000072 0.499976 Rh\n0.999545 0.999545 0.666712 Rh\n0.999735 0.999735 0.555631 Rh\n0.999542 0.500511 0.666712 Rh\n0.999699 0.999699 0.611210 Rh\n0.502294 0.999185 0.777704 Rh\n0.999185 0.502294 0.777704 Rh\n0.999182 0.999182 0.777705 Rh\n0.504514 0.999204 0.888564 Rh\n0.998633 0.998633 0.944899 Rh\n0.999204 0.504514 0.888564 Rh\n0.998930 0.998930 0.833689 Rh\n0.999207 0.999207 0.888565 Rh\n0.082693 0.661701 0.010434 O\n0.087622 0.087622 0.073748 O\n0.661701 0.082693 0.010434 O\n0.364738 0.364738 0.045087 O\n0.087625 0.661030 0.073747 O\n0.331288 0.331288 0.102394 O\n0.087720 0.665967 0.120038 O\n0.330007 0.918194 0.037067 O\n0.083431 0.083431 0.185161 O\n0.661702 0.661702 0.010434 O\n0.661030 0.087625 0.073747 O\n0.665967 0.087720 0.120038 O\n0.389083 0.389083 0.148084 O\n0.918194 0.330007 0.037067 O\n0.331287 0.915866 0.102394 O\n0.083435 0.666693 0.185161 O\n0.332123 0.332123 0.213083 O\n0.083127 0.667849 0.231242 O\n0.334289 0.915789 0.148237 O\n0.082856 0.082856 0.296329 O\n0.666693 0.083435 0.185161 O\n0.915866 0.331287 0.102394 O\n0.665967 0.665967 0.120039 O\n0.918196 0.918196 0.037067 O\n0.667849 0.083127 0.231242 O\n0.332124 0.918003 0.213083 O\n0.915789 0.334289 0.148237 O\n0.628142 0.628142 0.179508 O\n0.375875 0.375875 0.263598 O\n0.082857 0.667324 0.296329 O\n0.332432 0.332432 0.324144 O\n0.082968 0.082968 0.407416 O\n0.333269 0.917570 0.259066 O\n0.082608 0.668071 0.342360 O\n0.667324 0.082857 0.296329 O\n0.918003 0.332124 0.213083 O\n0.915794 0.915794 0.148236 O\n0.667844 0.667844 0.231243 O\n0.668071 0.082608 0.342360 O\n0.917570 0.333269 0.259066 O\n0.332429 0.917835 0.324144 O\n0.082973 0.667323 0.407415 O\n0.625234 0.625234 0.291589 O\n0.375292 0.375292 0.374902 O\n0.332608 0.332608 0.435222 O\n0.082635 0.082635 0.518604 O\n0.082686 0.667818 0.453522 O\n0.333192 0.917720 0.370151 O\n0.667323 0.082973 0.407415 O\n0.917835 0.332429 0.324144 O\n0.917571 0.917571 0.259066 O\n0.668072 0.668072 0.342361 O\n0.667818 0.082686 0.453522 O\n0.625256 0.625256 0.402692 O\n0.082634 0.667298 0.518603 O\n0.917720 0.333192 0.370151 O\n0.375078 0.375078 0.486084 O\n0.332598 0.917794 0.435222 O\n0.082331 0.082331 0.629805 O\n0.082530 0.667301 0.564764 O\n0.332345 0.332345 0.546460 O\n0.332803 0.917436 0.481370 O\n0.667298 0.082634 0.518603 O\n0.917794 0.332598 0.435222 O\n0.667807 0.667807 0.453522 O\n0.917725 0.917725 0.370151 O\n0.667301 0.082530 0.564764 O\n0.917436 0.332803 0.481370 O\n0.624917 0.624917 0.513917 O\n0.374722 0.374722 0.597315 O\n0.082336 0.667097 0.629804 O\n0.332336 0.917168 0.546460 O\n0.332095 0.332095 0.657630 O\n0.332249 0.917071 0.592623 O\n0.081922 0.668093 0.675767 O\n0.083960 0.083960 0.740758 O\n0.667097 0.082336 0.629804 O\n0.917168 0.332336 0.546460 O\n0.917435 0.917435 0.481369 O\n0.667294 0.667294 0.564764 O\n0.668093 0.081922 0.675767 O\n0.917071 0.332249 0.592623 O\n0.371949 0.371949 0.709350 O\n0.332095 0.917133 0.657631 O\n0.624207 0.624207 0.625265 O\n0.083963 0.665258 0.740757 O\n0.083104 0.668606 0.786632 O\n0.333744 0.333744 0.768952 O\n0.082444 0.082444 0.851848 O\n0.333386 0.916651 0.703701 O\n0.917133 0.332095 0.657631 O\n0.665258 0.083963 0.740757 O\n0.917075 0.917075 0.592622 O\n0.668086 0.668086 0.675767 O\n0.668606 0.083104 0.786632 O\n0.916651 0.333386 0.703701 O\n0.610825 0.610825 0.740836 O\n0.082445 0.668478 0.851848 O\n0.333737 0.911946 0.768952 O\n0.339516 0.339516 0.878883 O\n0.082793 0.668425 0.897818 O\n0.080992 0.080992 0.963186 O\n0.340037 0.910767 0.815381 O\n0.668478 0.082445 0.851848 O\n0.668604 0.668604 0.786632 O\n0.911946 0.333737 0.768952 O\n0.916653 0.916653 0.703701 O\n0.668425 0.082793 0.897818 O\n0.625514 0.625514 0.847050 O\n0.910767 0.340037 0.815381 O\n0.339515 0.911017 0.878883 O\n0.080989 0.669344 0.963187 O\n0.337016 0.337016 0.989893 O\n0.338332 0.912249 0.926352 O\n0.669344 0.080989 0.963187 O\n0.911017 0.339515 0.878883 O\n0.910770 0.910770 0.815380 O\n0.668423 0.668423 0.897819 O\n0.912249 0.338332 0.926352 O\n0.634322 0.634322 0.955227 O\n0.337016 0.916926 0.989893 O\n0.916926 0.337016 0.989893 O\n0.912249 0.912249 0.926352 O\n",
"nsites": 195,
"nelements": 3,
"elements": [
"Bi",
"Rh",
"O"
],
"chemical_system": "Bi-O-Rh",
"density": 8.759244973193471,
"density_atomic": 0.07794995157506866,
"volume": 2501.605146120044,
"volume_molar": 7.725650418397576,
"formula_full": "Bi36 Rh36 O123",
"formula_reduced": "Bi12Rh12O41",
"formula_anonymous": "A12B12C41",
"energy": -1294.72994972,
"energy_per_atom": -6.639640767794871,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1210.22894972,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1480291,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.110000Z",
"spacegroup": 156
},
{
"id": "mp-723248",
"created_at": "2022-09-04T14:40:17.344437Z",
"structure_string": "Re20 H16 C80 O80\n1.0\n19.675408 0.000000 0.000000\n0.000000 9.944086 0.000000\n0.000000 4.153934 21.307699\nRe H C O\n20 16 80 80\ndirect\n0.609110 0.208098 0.716594 Re\n0.109110 0.791902 0.783406 Re\n0.390890 0.791902 0.283406 Re\n0.890890 0.208098 0.216594 Re\n0.485568 0.152499 0.832515 Re\n0.985568 0.847501 0.667485 Re\n0.514432 0.847501 0.167485 Re\n0.014432 0.152499 0.332515 Re\n0.433058 0.839930 0.831967 Re\n0.933058 0.160070 0.668033 Re\n0.566942 0.160070 0.168033 Re\n0.066942 0.839930 0.331967 Re\n0.433211 0.819245 0.690000 Re\n0.933211 0.180755 0.810000 Re\n0.566789 0.180755 0.310000 Re\n0.066789 0.819245 0.190000 Re\n0.582910 0.940452 0.639666 Re\n0.082910 0.059548 0.860334 Re\n0.417090 0.059548 0.360334 Re\n0.917090 0.940452 0.139666 Re\n0.526402 0.164397 0.755400 H\n0.026402 0.835603 0.744600 H\n0.473598 0.835603 0.244600 H\n0.973598 0.164397 0.255400 H\n0.463640 0.009111 0.792260 H\n0.963640 0.990889 0.707740 H\n0.536360 0.990889 0.207740 H\n0.036360 0.009111 0.292260 H\n0.520261 0.876918 0.702189 H\n0.020261 0.123082 0.797811 H\n0.479739 0.123082 0.297811 H\n0.979739 0.876918 0.202189 H\n0.571734 0.048660 0.699644 H\n0.071734 0.951340 0.800356 H\n0.428266 0.951340 0.300356 H\n0.928266 0.048660 0.199644 H\n0.669327 0.086732 0.777569 C\n0.169327 0.913268 0.722431 C\n0.330673 0.913268 0.222431 C\n0.830673 0.086732 0.277569 C\n0.633098 0.365793 0.753528 C\n0.133098 0.634207 0.746472 C\n0.366902 0.634207 0.246472 C\n0.866902 0.365793 0.253528 C\n0.684011 0.259127 0.658491 C\n0.184011 0.740873 0.841509 C\n0.315989 0.740873 0.341509 C\n0.815989 0.259127 0.158491 C\n0.546765 0.319468 0.653941 C\n0.046765 0.680532 0.846059 C\n0.453235 0.680532 0.346059 C\n0.953235 0.319468 0.153941 C\n0.555145 0.042782 0.888855 C\n0.055145 0.957218 0.611145 C\n0.444855 0.957218 0.111145 C\n0.944855 0.042782 0.388855 C\n0.418661 0.133336 0.899573 C\n0.918661 0.866664 0.600427 C\n0.581339 0.866664 0.100427 C\n0.081339 0.133336 0.399573 C\n0.517505 0.318712 0.858213 C\n0.017505 0.681288 0.641787 C\n0.482495 0.681288 0.141787 C\n0.982495 0.318712 0.358213 C\n0.416400 0.262948 0.776239 C\n0.916400 0.737052 0.723761 C\n0.583600 0.737052 0.223761 C\n0.083600 0.262948 0.276239 C\n0.529046 0.774825 0.828244 C\n0.029046 0.225175 0.671756 C\n0.470954 0.225175 0.171756 C\n0.970954 0.774825 0.328244 C\n0.398372 0.652520 0.841752 C\n0.898372 0.347480 0.658248 C\n0.601628 0.347480 0.158248 C\n0.101628 0.652520 0.341752 C\n0.436806 0.819167 0.921566 C\n0.936806 0.180833 0.578434 C\n0.563194 0.180833 0.078434 C\n0.063194 0.819167 0.421566 C\n0.341221 0.924524 0.820415 C\n0.841221 0.075476 0.679585 C\n0.658779 0.075476 0.179585 C\n0.158779 0.924524 0.320415 C\n0.476837 0.637737 0.714041 C\n0.976837 0.362263 0.785959 C\n0.523163 0.362263 0.285959 C\n0.023163 0.637737 0.214041 C\n0.418390 0.809183 0.603725 C\n0.918390 0.190817 0.896275 C\n0.581610 0.190817 0.396275 C\n0.081610 0.809183 0.103725 C\n0.343141 0.742221 0.709811 C\n0.843141 0.257779 0.790189 C\n0.656859 0.257779 0.290189 C\n0.156859 0.742221 0.209811 C\n0.395346 0.008914 0.678525 C\n0.895346 0.991086 0.821475 C\n0.604654 0.991086 0.321475 C\n0.104654 0.008914 0.178525 C\n0.650465 0.830406 0.697873 C\n0.150465 0.169594 0.802127 C\n0.349535 0.169594 0.302127 C\n0.849535 0.830406 0.197873 C\n0.658421 0.018856 0.586394 C\n0.158421 0.981144 0.913606 C\n0.341579 0.981144 0.413606 C\n0.841579 0.018856 0.086394 C\n0.578160 0.787906 0.595407 C\n0.078160 0.212094 0.904593 C\n0.421840 0.212094 0.404593 C\n0.921840 0.787906 0.095407 C\n0.517433 0.055093 0.581171 C\n0.017433 0.944907 0.918829 C\n0.482567 0.944907 0.418829 C\n0.982567 0.055093 0.081171 C\n0.704761 0.016664 0.812218 O\n0.204761 0.983336 0.687782 O\n0.295239 0.983336 0.187782 O\n0.795239 0.016664 0.312218 O\n0.648867 0.460586 0.774128 O\n0.148867 0.539414 0.725872 O\n0.351133 0.539414 0.225872 O\n0.851133 0.460586 0.274128 O\n0.728360 0.297760 0.624194 O\n0.228360 0.702240 0.875806 O\n0.271640 0.702240 0.375806 O\n0.771640 0.297760 0.124194 O\n0.511791 0.384264 0.617028 O\n0.011791 0.615736 0.882972 O\n0.488209 0.615736 0.382972 O\n0.988209 0.384264 0.117028 O\n0.595174 0.982939 0.922300 O\n0.095174 0.017061 0.577700 O\n0.404826 0.017061 0.077700 O\n0.904826 0.982939 0.422300 O\n0.376313 0.126625 0.937391 O\n0.876313 0.873375 0.562609 O\n0.623687 0.873375 0.062609 O\n0.123687 0.126625 0.437391 O\n0.535121 0.416855 0.875362 O\n0.035121 0.583145 0.624638 O\n0.464879 0.583145 0.124638 O\n0.964879 0.416855 0.375362 O\n0.376978 0.331604 0.745720 O\n0.876978 0.668396 0.754280 O\n0.623022 0.668396 0.254280 O\n0.123022 0.331604 0.245720 O\n0.585050 0.740545 0.825826 O\n0.085050 0.259455 0.674174 O\n0.414950 0.259455 0.174174 O\n0.914950 0.740545 0.325826 O\n0.378107 0.540651 0.848021 O\n0.878107 0.459349 0.651979 O\n0.621893 0.459349 0.151979 O\n0.121893 0.540651 0.348021 O\n0.439422 0.802998 0.976285 O\n0.939422 0.197002 0.523715 O\n0.560578 0.197002 0.023715 O\n0.060578 0.802998 0.476285 O\n0.289657 0.981213 0.811458 O\n0.789657 0.018787 0.688542 O\n0.710343 0.018787 0.188542 O\n0.210343 0.981213 0.311458 O\n0.504435 0.534081 0.729834 O\n0.004435 0.465919 0.770166 O\n0.495565 0.465919 0.270166 O\n0.995565 0.534081 0.229834 O\n0.406969 0.801120 0.551850 O\n0.906969 0.198880 0.948150 O\n0.593031 0.198880 0.448150 O\n0.093031 0.801120 0.051850 O\n0.289963 0.692454 0.721550 O\n0.789963 0.307546 0.778450 O\n0.710037 0.307546 0.278450 O\n0.210037 0.692454 0.221550 O\n0.373921 0.119414 0.670121 O\n0.873921 0.880586 0.829879 O\n0.626079 0.880586 0.329879 O\n0.126079 0.119414 0.170121 O\n0.692048 0.768720 0.728558 O\n0.192048 0.231280 0.771442 O\n0.307952 0.231280 0.271442 O\n0.807952 0.768720 0.228558 O\n0.703173 0.062088 0.553494 O\n0.203173 0.937912 0.946506 O\n0.296827 0.937912 0.446506 O\n0.796827 0.062088 0.053494 O\n0.576925 0.693700 0.570991 O\n0.076925 0.306300 0.929009 O\n0.423075 0.306300 0.429009 O\n0.923075 0.693700 0.070991 O\n0.480105 0.121789 0.547079 O\n0.980105 0.878211 0.952921 O\n0.519895 0.878211 0.452921 O\n0.019895 0.121789 0.047079 O\n",
"nsites": 196,
"nelements": 4,
"elements": [
"Re",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Re",
"density": 2.38233689704263,
"density_atomic": 0.047014400187015463,
"volume": 4168.9354585051515,
"volume_molar": 12.809140893098553,
"formula_full": "Re20 H16 C80 O80",
"formula_reduced": "Re5H4(CO)20",
"formula_anonymous": "A4B5C20D20",
"energy": -1612.97368782,
"energy_per_atom": -8.229457590918367,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1558.01368782,
"band_gap": 1.0372,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.0009419,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.554000Z",
"spacegroup": 14
},
{
"id": "mp-1197444",
"created_at": "2022-09-04T14:39:05.855511Z",
"structure_string": "Li8 Si12 H120 C40 N16\n1.0\n9.854509 7.882931 -2.056875\n9.854509 -7.882931 -2.056875\n-0.027059 -0.000000 -14.466171\nLi Si H C N\n8 12 120 40 16\ndirect\n0.157753 0.836826 0.666627 Li\n0.163174 0.842247 0.833373 Li\n0.842247 0.163174 0.333373 Li\n0.836826 0.157753 0.166627 Li\n0.347539 0.761319 0.649858 Li\n0.238681 0.652461 0.850142 Li\n0.652461 0.238681 0.350142 Li\n0.761319 0.347539 0.149858 Li\n0.151873 0.637088 0.700705 Si\n0.362912 0.848127 0.799295 Si\n0.848127 0.362912 0.299295 Si\n0.637088 0.151873 0.200705 Si\n0.966495 0.775479 0.831314 Si\n0.224521 0.033505 0.668686 Si\n0.033505 0.224521 0.168686 Si\n0.775479 0.966495 0.331314 Si\n0.267231 0.680599 0.496495 Si\n0.319401 0.732769 0.003505 Si\n0.732769 0.319401 0.503505 Si\n0.680599 0.267231 0.996495 Si\n0.112630 0.509021 0.882236 H\n0.490979 0.887370 0.617764 H\n0.887370 0.490979 0.117764 H\n0.509021 0.112630 0.382236 H\n0.171771 0.390773 0.826409 H\n0.609227 0.828229 0.673591 H\n0.828229 0.609227 0.173591 H\n0.390773 0.171771 0.326409 H\n0.246056 0.432303 0.901757 H\n0.567697 0.753944 0.598243 H\n0.753944 0.567697 0.098243 H\n0.432303 0.246056 0.401757 H\n0.374878 0.512843 0.665378 H\n0.487157 0.625122 0.834622 H\n0.625122 0.487157 0.334622 H\n0.512843 0.374878 0.165378 H\n0.395937 0.434794 0.777840 H\n0.565206 0.604063 0.722160 H\n0.604063 0.565206 0.222160 H\n0.434794 0.395937 0.277840 H\n0.323668 0.392625 0.700474 H\n0.607375 0.676332 0.799526 H\n0.676332 0.607375 0.299526 H\n0.392625 0.323668 0.200474 H\n0.929180 0.602134 0.927413 H\n0.397866 0.070820 0.572587 H\n0.070820 0.397866 0.072587 H\n0.602134 0.929180 0.427413 H\n0.809849 0.706988 0.922259 H\n0.293012 0.190151 0.577741 H\n0.190151 0.293012 0.077741 H\n0.706988 0.809849 0.422259 H\n0.862800 0.633767 0.824229 H\n0.366233 0.137200 0.675771 H\n0.137200 0.366233 0.175771 H\n0.633767 0.862800 0.324229 H\n0.022187 0.790547 0.988670 H\n0.209453 0.977813 0.511330 H\n0.977813 0.209453 0.011330 H\n0.790547 0.022187 0.488670 H\n0.007148 0.919183 0.915306 H\n0.080817 0.992852 0.584694 H\n0.992852 0.080817 0.084694 H\n0.919183 0.007148 0.415306 H\n0.891639 0.872109 0.970077 H\n0.127891 0.108361 0.529923 H\n0.108361 0.127891 0.029923 H\n0.872109 0.891639 0.470077 H\n0.911227 0.955013 0.730187 H\n0.044987 0.088773 0.769813 H\n0.088773 0.044987 0.269813 H\n0.955013 0.911227 0.230187 H\n0.850335 0.856343 0.699134 H\n0.143657 0.149665 0.800866 H\n0.149665 0.143657 0.300866 H\n0.856343 0.850335 0.199134 H\n0.798900 0.916840 0.804011 H\n0.083160 0.201100 0.695989 H\n0.201100 0.083160 0.195989 H\n0.916840 0.798900 0.304011 H\n0.138646 0.844258 0.423826 H\n0.155742 0.861354 0.076174 H\n0.861354 0.155742 0.576174 H\n0.844258 0.138646 0.923826 H\n0.198069 0.750060 0.342126 H\n0.249940 0.801931 0.157874 H\n0.801931 0.249940 0.657874 H\n0.750060 0.198069 0.842126 H\n0.089470 0.724280 0.429211 H\n0.275720 0.910530 0.070789 H\n0.910530 0.275720 0.570789 H\n0.724280 0.089470 0.929211 H\n0.364743 0.482230 0.505984 H\n0.517770 0.635257 0.994016 H\n0.635257 0.517770 0.494016 H\n0.482230 0.364743 0.005984 H\n0.229704 0.500441 0.479860 H\n0.499559 0.770296 0.020140 H\n0.770296 0.499559 0.520140 H\n0.500441 0.229704 0.979860 H\n0.331698 0.537620 0.390717 H\n0.462380 0.668302 0.109283 H\n0.668302 0.462380 0.609283 H\n0.537620 0.331698 0.890717 H\n0.463265 0.694241 0.487188 H\n0.305759 0.536735 0.012812 H\n0.536735 0.305759 0.512812 H\n0.694241 0.463265 0.987188 H\n0.416774 0.723442 0.375026 H\n0.276558 0.583226 0.124974 H\n0.583226 0.276558 0.624974 H\n0.723442 0.416774 0.875026 H\n0.378582 0.823652 0.452804 H\n0.176348 0.621418 0.047196 H\n0.621418 0.176348 0.547196 H\n0.823652 0.378582 0.952804 H\n0.133135 0.412148 0.694014 H\n0.587852 0.866865 0.805986 H\n0.866865 0.587852 0.305986 H\n0.412148 0.133135 0.194014 H\n0.989520 0.439062 0.697137 H\n0.560938 0.010480 0.802863 H\n0.010480 0.560938 0.302863 H\n0.439062 0.989520 0.197137 H\n0.074064 0.447159 0.587078 H\n0.552840 0.925936 0.912922 H\n0.925936 0.552840 0.412922 H\n0.447159 0.074064 0.087078 H\n0.955583 0.730939 0.624084 H\n0.269061 0.044417 0.875916 H\n0.044417 0.269061 0.375916 H\n0.730939 0.955583 0.124084 H\n0.973166 0.633133 0.544743 H\n0.366867 0.026834 0.955257 H\n0.026834 0.366867 0.455257 H\n0.633133 0.973166 0.044743 H\n0.887730 0.621178 0.654076 H\n0.378822 0.112270 0.845924 H\n0.112270 0.378822 0.345924 H\n0.621178 0.887730 0.154076 H\n0.189119 0.462989 0.848608 C\n0.537011 0.810881 0.651392 C\n0.810881 0.537011 0.151392 C\n0.462989 0.189119 0.348608 C\n0.337994 0.464700 0.725565 C\n0.535300 0.662006 0.774435 C\n0.662006 0.535300 0.274435 C\n0.464700 0.337994 0.225565 C\n0.885459 0.669032 0.880591 C\n0.330968 0.114541 0.619409 C\n0.114541 0.330968 0.119409 C\n0.669032 0.885459 0.380591 C\n0.974874 0.844765 0.935702 C\n0.155235 0.025126 0.564298 C\n0.025126 0.155235 0.064298 C\n0.844765 0.974874 0.435702 C\n0.874063 0.885303 0.758634 C\n0.114697 0.125937 0.741366 C\n0.125937 0.114697 0.241366 C\n0.885303 0.874063 0.258634 C\n0.163169 0.757164 0.416189 C\n0.242836 0.836831 0.083811 C\n0.836831 0.242836 0.583811 C\n0.757164 0.163169 0.916189 C\n0.301530 0.536334 0.466587 C\n0.463666 0.698470 0.033413 C\n0.698470 0.463666 0.533413 C\n0.536334 0.301530 0.966587 C\n0.393115 0.735728 0.449761 C\n0.264272 0.606885 0.050239 C\n0.606885 0.264272 0.550239 C\n0.735728 0.393115 0.949761 C\n0.064479 0.464640 0.661161 C\n0.535360 0.935521 0.838839 C\n0.935521 0.535360 0.338839 C\n0.464640 0.064479 0.161161 C\n0.964530 0.644219 0.620264 C\n0.355781 0.035470 0.879736 C\n0.035470 0.355781 0.379736 C\n0.644219 0.964530 0.120264 C\n0.237639 0.530599 0.769418 N\n0.469401 0.762361 0.730582 N\n0.762361 0.469401 0.230582 N\n0.530599 0.237639 0.269418 N\n0.096867 0.733891 0.777241 N\n0.266109 0.903133 0.722759 N\n0.903133 0.266109 0.222759 N\n0.733891 0.096867 0.277241 N\n0.233288 0.698171 0.613410 N\n0.301829 0.766712 0.886590 N\n0.766712 0.301829 0.386590 N\n0.698171 0.233288 0.113410 N\n0.056069 0.578797 0.666024 N\n0.421203 0.943931 0.833976 N\n0.943931 0.421203 0.333976 N\n0.578797 0.056069 0.166024 N\n",
"nsites": 196,
"nelements": 5,
"elements": [
"Li",
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-Li-N-Si",
"density": 0.8995711766370925,
"density_atomic": 0.0871726486639233,
"volume": 2248.4116635670757,
"volume_molar": 6.908291594095251,
"formula_full": "Li8 Si12 H120 C40 N16",
"formula_reduced": "Li2Si3H30(C5N2)2",
"formula_anonymous": "A2B3C4D10E30",
"energy": -1049.40644863,
"energy_per_atom": -5.3541145338265315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1043.63044863,
"band_gap": 3.0675,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0136255,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.576000Z",
"spacegroup": 15
},
{
"id": "mp-649605",
"created_at": "2022-09-04T14:44:55.975495Z",
"structure_string": "W50 O146\n1.0\n3.860896 0.000000 0.000000\n0.000000 12.236329 -0.738457\n0.000000 -0.301591 60.118525\nW O\n50 146\ndirect\n0.517482 0.211424 0.149871 W\n0.515706 0.082767 0.830911 W\n0.497468 0.876501 0.567699 W\n0.490202 0.412081 0.411027 W\n0.509798 0.587919 0.588973 W\n0.484382 0.234748 0.495044 W\n0.483618 0.125836 0.689713 W\n0.490202 0.087919 0.088973 W\n0.517067 0.040793 0.229407 W\n0.484294 0.917233 0.169089 W\n0.513207 0.794279 0.108191 W\n0.484261 0.750000 0.250000 W\n0.515739 0.250000 0.750000 W\n0.514289 0.497197 0.871094 W\n0.483618 0.374164 0.810287 W\n0.484294 0.582767 0.330911 W\n0.502532 0.376501 0.067699 W\n0.502532 0.123499 0.432301 W\n0.517067 0.459207 0.270593 W\n0.482156 0.335122 0.210438 W\n0.485711 0.997197 0.371094 W\n0.497468 0.623499 0.932301 W\n0.482933 0.540793 0.729407 W\n0.482933 0.959207 0.770593 W\n0.496339 0.529530 0.472999 W\n0.482518 0.711424 0.649871 W\n0.503661 0.470470 0.527001 W\n0.514289 0.002803 0.628906 W\n0.496339 0.970470 0.027001 W\n0.486793 0.294279 0.608191 W\n0.503661 0.029530 0.972999 W\n0.485711 0.502803 0.128906 W\n0.510756 0.167108 0.546927 W\n0.517844 0.664878 0.789562 W\n0.489244 0.667108 0.046927 W\n0.510756 0.332892 0.953073 W\n0.484382 0.265252 0.004956 W\n0.515618 0.734748 0.995044 W\n0.516382 0.625836 0.189713 W\n0.482518 0.788576 0.850129 W\n0.482156 0.164878 0.289562 W\n0.517844 0.835122 0.710438 W\n0.516382 0.874164 0.310287 W\n0.509798 0.912081 0.911027 W\n0.513207 0.705721 0.391809 W\n0.515618 0.765252 0.504956 W\n0.515706 0.417233 0.669089 W\n0.486793 0.205721 0.891809 W\n0.489244 0.832892 0.453073 W\n0.517482 0.288576 0.350129 W\n0.004939 0.873889 0.311349 O\n0.500609 0.440007 0.596833 O\n0.500563 0.272583 0.678720 O\n0.500463 0.479629 0.198692 O\n0.501230 0.433889 0.842195 O\n0.994730 0.414479 0.413021 O\n0.499900 0.229746 0.075589 O\n0.504208 0.882910 0.487120 O\n0.005904 0.041556 0.229235 O\n0.501276 0.271223 0.179014 O\n0.004088 0.170502 0.545061 O\n0.498724 0.771223 0.679014 O\n0.000142 0.123900 0.434557 O\n0.499437 0.727417 0.321280 O\n0.004939 0.626111 0.188651 O\n0.498770 0.566111 0.157805 O\n0.500834 0.686209 0.219440 O\n0.498746 0.353749 0.637388 O\n0.496978 0.319638 0.034096 O\n0.495792 0.382910 0.987120 O\n0.499635 0.356868 0.138018 O\n0.006228 0.745231 0.995325 O\n0.498218 0.739120 0.074811 O\n0.500112 0.189103 0.219812 O\n0.994951 0.334989 0.209545 O\n0.499952 0.101168 0.260067 O\n0.500563 0.227417 0.821280 O\n0.499722 0.353879 0.883896 O\n0.504208 0.617090 0.012880 O\n0.500278 0.853879 0.383896 O\n0.495869 0.099704 0.007207 O\n0.005270 0.914479 0.913021 O\n0.499166 0.313791 0.780560 O\n0.995126 0.917655 0.167888 O\n0.005049 0.665011 0.790455 O\n0.500834 0.813791 0.280560 O\n0.511207 0.973811 0.944277 O\n0.499537 0.520371 0.801308 O\n0.500048 0.898832 0.739933 O\n0.505368 0.191408 0.970791 O\n0.488793 0.473811 0.444277 O\n0.499537 0.979629 0.698692 O\n0.502735 0.849258 0.882447 O\n0.004088 0.329498 0.954939 O\n0.993772 0.245231 0.495325 O\n0.003703 0.498349 0.872796 O\n0.498218 0.760880 0.425189 O\n0.500100 0.729746 0.575589 O\n0.501782 0.260880 0.925189 O\n0.996417 0.207816 0.893631 O\n0.511207 0.526189 0.555723 O\n0.995639 0.788931 0.851732 O\n0.000142 0.376100 0.065443 O\n0.006228 0.754769 0.504675 O\n0.005049 0.834989 0.709545 O\n0.500112 0.310897 0.280188 O\n0.996297 0.998349 0.372796 O\n0.003583 0.707816 0.393631 O\n0.501895 0.023952 0.554904 O\n0.499230 0.394965 0.739250 O\n0.004874 0.417655 0.667888 O\n0.500278 0.646121 0.116104 O\n0.501254 0.646251 0.362612 O\n0.499437 0.772583 0.178720 O\n0.500921 0.061885 0.403593 O\n0.005270 0.585521 0.586979 O\n0.499391 0.940007 0.096833 O\n0.498105 0.523952 0.054904 O\n0.501895 0.476048 0.945096 O\n0.994096 0.541556 0.729235 O\n0.499079 0.938115 0.596407 O\n0.995787 0.969098 0.025393 O\n0.993772 0.254769 0.004675 O\n0.995912 0.670502 0.045061 O\n0.004834 0.250000 0.750000 O\n0.500048 0.601168 0.760067 O\n0.500463 0.020371 0.301308 O\n0.499230 0.105035 0.760750 O\n0.504131 0.900296 0.992793 O\n0.505368 0.308592 0.529209 O\n0.004213 0.469098 0.525393 O\n0.498770 0.933889 0.342195 O\n-0.000142 0.876100 0.565443 O\n0.499455 0.563806 0.657795 O\n0.003583 0.792184 0.106369 O\n0.496978 0.180362 0.465904 O\n0.500545 0.436194 0.342205 O\n0.499888 0.689103 0.719812 O\n0.500536 0.481139 0.698505 O\n0.500770 0.605035 0.260750 O\n0.498746 0.146251 0.862612 O\n0.003703 0.001651 0.627204 O\n0.501230 0.066111 0.657805 O\n0.497265 0.150742 0.117553 O\n0.994951 0.165011 0.290455 O\n0.996417 0.292184 0.606369 O\n0.501254 0.853749 0.137388 O\n0.995061 0.126111 0.688651 O\n0.004874 0.082345 0.832112 O\n0.498724 0.728777 0.820986 O\n0.005904 0.458444 0.270765 O\n0.499079 0.561885 0.903593 O\n0.004213 0.030902 0.974607 O\n0.503022 0.819638 0.534096 O\n0.499722 0.146121 0.616104 O\n0.500545 0.063806 0.157795 O\n0.995912 0.829498 0.454939 O\n0.500536 0.018861 0.801495 O\n0.495869 0.400296 0.492793 O\n0.495792 0.117090 0.512880 O\n0.499900 0.270254 0.424411 O\n0.503022 0.680362 0.965904 O\n0.502735 0.650742 0.617553 O\n0.498105 0.976048 0.445096 O\n0.004361 0.288931 0.351732 O\n0.497265 0.349258 0.382447 O\n0.499888 0.810897 0.780188 O\n0.500100 0.770254 0.924411 O\n0.499391 0.559993 0.403167 O\n0.994096 0.958444 0.770765 O\n0.500365 0.643132 0.861982 O\n0.494632 0.808592 0.029209 O\n0.995639 0.711069 0.648268 O\n0.494632 0.691408 0.470791 O\n0.499166 0.186209 0.719440 O\n0.994730 0.085521 0.086979 O\n0.995787 0.530902 0.474607 O\n0.501276 0.228777 0.320986 O\n0.996297 0.501651 0.127204 O\n0.499464 0.518861 0.301495 O\n0.488793 0.026189 0.055723 O\n0.499952 0.398832 0.239933 O\n0.499635 0.143132 0.361982 O\n0.499455 0.936194 0.842205 O\n0.995126 0.582345 0.332112 O\n0.500609 0.059993 0.903167 O\n0.499464 0.981139 0.198505 O\n0.995061 0.373889 0.811349 O\n0.995166 0.750000 0.250000 O\n0.004361 0.211069 0.148268 O\n0.504131 0.599704 0.507207 O\n0.500770 0.894965 0.239250 O\n0.500365 0.856868 0.638018 O\n0.500921 0.438115 0.096407 O\n0.501782 0.239120 0.574811 O\n-0.000142 0.623900 0.934557 O\n",
"nsites": 196,
"nelements": 2,
"elements": [
"W",
"O"
],
"chemical_system": "O-W",
"density": 6.741921667361569,
"density_atomic": 0.06903033937353742,
"volume": 2839.3312531668653,
"volume_molar": 8.723904321856152,
"formula_full": "W50 O146",
"formula_reduced": "W25O73",
"formula_anonymous": "A25B73",
"energy": -1795.48927899,
"energy_per_atom": -9.160659586683673,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1473.28727899,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.536819,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.581000Z",
"spacegroup": 13
},
{
"id": "mp-600211",
"created_at": "2022-09-04T14:48:30.081068Z",
"structure_string": "Mo8 H104 C32 N8 O20 F24\n1.0\n11.005946 0.000000 0.000000\n0.000000 12.140280 0.000000\n0.000000 0.000000 14.092098\nMo H C N O F\n8 104 32 8 20 24\ndirect\n0.453995 0.253764 0.782867 Mo\n0.046005 0.753764 0.782867 Mo\n0.073799 0.245463 0.718241 Mo\n0.573799 0.245463 0.281759 Mo\n0.926201 0.745463 0.281759 Mo\n0.953995 0.253764 0.217133 Mo\n0.426201 0.745463 0.718241 Mo\n0.546005 0.753764 0.217133 Mo\n0.911486 0.116968 0.526636 H\n0.144253 0.049566 0.340076 H\n0.626136 0.485359 0.261474 H\n0.278894 0.370799 0.146716 H\n0.379643 0.120364 0.069243 H\n0.386399 0.515597 0.936349 H\n0.785406 0.388283 0.444746 H\n0.627900 0.476276 0.064164 H\n0.891983 0.621142 0.973865 H\n0.237728 0.615589 0.157634 H\n0.625111 0.368944 0.555867 H\n0.395568 0.475691 0.149614 H\n0.897293 0.009822 0.438368 H\n0.113601 0.015597 0.936349 H\n0.614230 0.382621 0.964702 H\n0.221106 0.870799 0.146716 H\n0.372100 0.976276 0.935836 H\n0.097710 0.472520 0.355430 H\n0.608249 0.875503 0.944882 H\n0.730868 0.386043 0.651759 H\n0.266170 0.865049 0.950542 H\n0.895568 0.475691 0.850386 H\n0.898178 0.414606 0.534238 H\n0.877148 0.010338 0.845713 H\n0.391751 0.375503 0.055118 H\n0.351734 0.648461 0.434856 H\n0.727448 0.120357 0.061260 H\n0.127176 0.012436 0.560711 H\n0.203190 0.626425 0.563560 H\n0.122852 0.510338 0.154287 H\n0.851734 0.648461 0.565144 H\n0.269132 0.886043 0.348241 H\n0.766170 0.865049 0.049458 H\n0.622852 0.510338 0.845713 H\n0.233830 0.365049 0.950542 H\n0.402290 0.972520 0.355430 H\n0.126136 0.485359 0.738526 H\n0.613601 0.015597 0.063651 H\n0.714594 0.888283 0.444746 H\n0.108249 0.875503 0.055118 H\n0.588514 0.616968 0.526636 H\n0.648266 0.148461 0.565144 H\n0.873864 0.985359 0.261474 H\n0.373864 0.985359 0.738526 H\n0.620357 0.620364 0.930757 H\n0.597710 0.472520 0.644570 H\n0.737728 0.615589 0.842366 H\n0.885770 0.882621 0.964702 H\n0.902290 0.972520 0.644570 H\n0.377148 0.010338 0.154287 H\n0.355747 0.549566 0.340076 H\n0.252950 0.418118 0.754545 H\n0.285406 0.388283 0.555254 H\n0.385770 0.882621 0.035298 H\n0.120357 0.620364 0.069243 H\n0.102707 0.509822 0.561632 H\n0.747050 0.918118 0.245455 H\n0.127900 0.476276 0.935836 H\n0.230868 0.386043 0.348241 H\n0.104432 0.975691 0.149614 H\n0.148266 0.148461 0.434856 H\n0.627176 0.012436 0.439289 H\n0.273550 0.139756 0.353795 H\n0.601822 0.914606 0.534238 H\n0.773550 0.139756 0.646205 H\n0.101822 0.914606 0.465762 H\n0.125111 0.368944 0.444133 H\n0.272552 0.620357 0.938740 H\n0.398178 0.414606 0.465762 H\n0.088514 0.616968 0.473364 H\n0.604432 0.975691 0.850386 H\n0.226450 0.639756 0.353795 H\n0.726450 0.639756 0.646205 H\n0.874889 0.868944 0.555867 H\n0.397293 0.009822 0.561632 H\n0.855747 0.549566 0.659924 H\n0.602707 0.509822 0.438368 H\n0.108017 0.121142 0.026135 H\n0.703190 0.626425 0.436440 H\n0.374889 0.868944 0.444133 H\n0.752950 0.418118 0.245455 H\n0.733830 0.365049 0.049458 H\n0.772552 0.620357 0.061260 H\n0.872100 0.976276 0.064164 H\n0.762272 0.115589 0.842366 H\n0.247050 0.918118 0.754545 H\n0.796810 0.126425 0.436440 H\n0.296810 0.126425 0.563560 H\n0.886399 0.515597 0.063651 H\n0.644253 0.049566 0.659924 H\n0.372824 0.512436 0.560711 H\n0.608017 0.121142 0.973865 H\n0.227448 0.120357 0.938740 H\n0.411486 0.116968 0.473364 H\n0.214594 0.888283 0.555254 H\n0.891751 0.375503 0.944882 H\n0.721106 0.870799 0.853284 H\n0.262272 0.115589 0.157634 H\n0.872824 0.512436 0.439289 H\n0.114230 0.382621 0.035298 H\n0.879643 0.120364 0.930757 H\n0.769132 0.886043 0.651759 H\n0.391983 0.621142 0.026135 H\n0.778894 0.370799 0.853284 H\n0.167460 0.428272 0.395860 C\n0.832531 0.569471 0.017510 C\n0.151147 0.570380 0.518394 C\n0.667469 0.069471 0.017510 C\n0.830891 0.451881 0.486737 C\n0.162713 0.924830 0.104327 C\n0.297397 0.592982 0.390695 C\n0.178740 0.566288 0.111557 C\n0.167469 0.069471 0.982490 C\n0.169109 0.951881 0.513263 C\n0.332540 0.928272 0.395860 C\n0.323350 0.925227 0.987219 C\n0.702603 0.092982 0.609305 C\n0.832540 0.928272 0.604140 C\n0.678740 0.566288 0.888443 C\n0.651147 0.570380 0.481606 C\n0.848853 0.070380 0.481606 C\n0.321260 0.066288 0.111557 C\n0.332531 0.569471 0.982490 C\n0.823350 0.925227 0.012781 C\n0.662713 0.924830 0.895673 C\n0.669109 0.951881 0.486737 C\n0.330891 0.451881 0.513263 C\n0.202603 0.092982 0.390695 C\n0.348853 0.070380 0.518394 C\n0.337287 0.424830 0.104327 C\n0.676650 0.425227 0.012781 C\n0.176650 0.425227 0.987219 C\n0.797397 0.592982 0.609305 C\n0.837287 0.424830 0.895673 C\n0.667460 0.428272 0.604140 C\n0.821260 0.066288 0.888443 C\n0.743483 0.998017 0.953621 N\n0.256517 0.498017 0.046379 N\n0.737174 0.510264 0.545763 N\n0.243483 0.998017 0.046379 N\n0.262826 0.010264 0.454237 N\n0.762826 0.010264 0.545763 N\n0.237174 0.510264 0.454237 N\n0.756517 0.498017 0.953621 N\n0.971145 0.609493 0.291788 O\n0.391759 0.769226 0.197495 O\n0.442392 0.318592 0.307132 O\n0.557608 0.818592 0.692868 O\n0.102481 0.887623 0.797335 O\n0.830005 0.914682 0.273139 O\n0.528855 0.109493 0.291788 O\n0.108241 0.269226 0.197495 O\n0.471145 0.609493 0.708212 O\n0.608241 0.269226 0.802505 O\n0.057608 0.818592 0.307132 O\n0.330005 0.914682 0.726861 O\n0.897519 0.387623 0.202665 O\n0.602481 0.887623 0.202665 O\n0.942392 0.318592 0.692868 O\n0.891759 0.769226 0.802505 O\n0.669995 0.414682 0.273139 O\n0.397519 0.387623 0.797335 O\n0.169995 0.414682 0.726861 O\n0.028855 0.109493 0.708212 O\n0.142948 0.254171 0.590341 F\n0.242177 0.708417 0.753908 F\n0.062028 0.257199 0.855581 F\n0.038335 0.586062 0.762376 F\n0.089860 0.707858 0.911660 F\n0.757823 0.208417 0.246092 F\n0.857052 0.754171 0.409659 F\n0.461665 0.086062 0.762376 F\n0.742177 0.708417 0.246092 F\n0.457148 0.255744 0.645530 F\n0.589860 0.707858 0.088340 F\n0.910140 0.207858 0.088340 F\n0.437972 0.757199 0.855581 F\n0.257823 0.208417 0.753908 F\n0.357052 0.754171 0.590341 F\n0.642948 0.254171 0.409659 F\n0.961665 0.086062 0.237624 F\n0.957148 0.255744 0.354470 F\n0.410140 0.207858 0.911660 F\n0.542852 0.755744 0.354470 F\n0.562028 0.257199 0.144419 F\n0.937972 0.757199 0.144419 F\n0.538335 0.586062 0.237624 F\n0.042852 0.755744 0.645530 F\n",
"nsites": 196,
"nelements": 6,
"elements": [
"Mo",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-Mo-N-O",
"density": 1.8913947515491305,
"density_atomic": 0.10409367361987978,
"volume": 1882.9194242460471,
"volume_molar": 5.7853090880346185,
"formula_full": "Mo8 H104 C32 N8 O20 F24",
"formula_reduced": "Mo2H26C8N2O5F6",
"formula_anonymous": "A2B2C5D6E8F26",
"energy": -1111.35157296,
"energy_per_atom": -5.670161086530613,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1058.01957296,
"band_gap": 3.8239,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014768,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:44.549000Z",
"spacegroup": 29
},
{
"id": "mp-1198273",
"created_at": "2022-09-04T14:44:26.984465Z",
"structure_string": "Sr4 P44 H112 N36\n1.0\n0.000000 0.000000 -9.985881\n0.000000 -14.124910 0.000000\n-19.472406 0.000000 0.000000\nSr P H N\n4 44 112 36\ndirect\n0.066095 0.334613 0.180089 Sr\n0.566095 0.665387 0.819911 Sr\n0.566095 0.834613 0.319911 Sr\n0.066095 0.165387 0.680089 Sr\n0.454352 0.129590 0.809175 P\n0.954352 0.870409 0.190825 P\n0.954352 0.629591 0.690825 P\n0.454352 0.370410 0.309175 P\n0.754983 0.351510 0.955001 P\n0.254983 0.648490 0.044999 P\n0.254983 0.851510 0.544999 P\n0.754983 0.148490 0.455001 P\n0.536544 0.042503 0.890981 P\n0.036544 0.957497 0.109019 P\n0.036544 0.542503 0.609019 P\n0.536544 0.457497 0.390981 P\n0.429276 0.253146 0.967980 P\n0.929276 0.746854 0.032020 P\n0.929276 0.753146 0.532020 P\n0.429276 0.246854 0.467980 P\n0.403601 0.096409 0.973254 P\n0.903601 0.903591 0.026746 P\n0.903601 0.596409 0.526746 P\n0.403601 0.403591 0.473254 P\n0.735643 0.108238 0.917790 P\n0.235643 0.891762 0.082210 P\n0.235643 0.608238 0.582210 P\n0.735643 0.391762 0.417790 P\n0.716870 0.255034 0.870770 P\n0.216870 0.744966 0.129230 P\n0.216870 0.755034 0.629230 P\n0.716870 0.244966 0.370770 P\n0.715837 0.141976 0.030618 P\n0.215837 0.858024 0.969382 P\n0.215837 0.641976 0.469382 P\n0.715837 0.358024 0.530618 P\n0.496575 0.265602 0.856009 P\n0.996575 0.734398 0.143991 P\n0.996575 0.765602 0.643991 P\n0.496575 0.234398 0.356009 P\n0.621102 0.283036 0.028179 P\n0.121102 0.716964 0.971821 P\n0.121102 0.783036 0.471821 P\n0.621102 0.216964 0.528179 P\n0.528631 0.072524 0.065797 P\n0.028631 0.927476 0.934203 P\n0.028631 0.572524 0.434203 P\n0.528631 0.427476 0.565797 P\n0.562586 0.977315 0.048119 H\n0.062586 0.022685 0.951881 H\n0.062586 0.477315 0.451881 H\n0.562586 0.522685 0.548119 H\n0.908416 0.158535 0.253643 H\n0.408416 0.841465 0.746357 H\n0.408416 0.658535 0.246357 H\n0.908416 0.341465 0.753643 H\n0.807427 0.192858 0.193183 H\n0.307427 0.807142 0.806817 H\n0.307427 0.692858 0.306817 H\n0.807427 0.307142 0.693183 H\n0.928323 0.118978 0.174158 H\n0.428323 0.881022 0.825842 H\n0.428323 0.618978 0.325842 H\n0.928323 0.381022 0.674158 H\n0.993378 0.264855 0.023934 H\n0.493378 0.735145 0.976066 H\n0.493378 0.764855 0.476066 H\n0.993378 0.235145 0.523934 H\n0.155449 0.244407 0.030524 H\n0.655449 0.755593 0.969476 H\n0.655449 0.744407 0.469476 H\n0.155449 0.255593 0.530524 H\n0.046601 0.168988 0.062326 H\n0.546601 0.831012 0.937674 H\n0.546601 0.668988 0.437674 H\n0.046601 0.331012 0.562326 H\n0.925383 0.522551 0.101153 H\n0.425383 0.477449 0.898847 H\n0.425383 0.022551 0.398847 H\n0.925383 0.977449 0.601153 H\n0.066061 0.502882 0.062234 H\n0.566061 0.497118 0.937766 H\n0.566061 0.002882 0.437766 H\n0.066061 0.997118 0.562234 H\n0.932750 0.438079 0.043950 H\n0.432750 0.561921 0.956050 H\n0.432750 0.938079 0.456050 H\n0.932750 0.061921 0.543950 H\n0.790252 0.399744 0.265511 H\n0.290252 0.600256 0.734489 H\n0.290252 0.899744 0.234489 H\n0.790252 0.100256 0.765511 H\n0.803668 0.468415 0.197668 H\n0.303668 0.531585 0.802332 H\n0.303668 0.968415 0.302332 H\n0.803668 0.031585 0.697668 H\n0.733434 0.364670 0.191735 H\n0.233434 0.635330 0.808265 H\n0.233434 0.864670 0.308265 H\n0.733434 0.135330 0.691735 H\n0.178854 0.334408 0.335986 H\n0.678854 0.665592 0.664014 H\n0.678854 0.834408 0.164014 H\n0.178854 0.165592 0.835986 H\n0.015735 0.343861 0.349223 H\n0.515735 0.656139 0.650777 H\n0.515735 0.843861 0.150777 H\n0.015735 0.156139 0.849223 H\n0.085168 0.240033 0.339763 H\n0.585168 0.759967 0.660237 H\n0.585168 0.740033 0.160237 H\n0.085168 0.259967 0.839763 H\n0.322021 0.178950 0.164528 H\n0.822021 0.821050 0.835472 H\n0.822021 0.678950 0.335472 H\n0.322021 0.321050 0.664528 H\n0.297427 0.188655 0.247287 H\n0.797427 0.811345 0.752713 H\n0.797427 0.688655 0.252713 H\n0.297427 0.311345 0.747287 H\n0.198880 0.121419 0.200052 H\n0.698880 0.878581 0.799948 H\n0.698880 0.621419 0.299948 H\n0.198880 0.378581 0.700052 H\n0.295846 0.461487 0.103477 H\n0.795846 0.538513 0.896523 H\n0.795846 0.961487 0.396523 H\n0.295846 0.038513 0.603477 H\n0.369942 0.411932 0.170142 H\n0.869942 0.588068 0.829858 H\n0.869942 0.911932 0.329858 H\n0.369942 0.088068 0.670142 H\n0.359562 0.355170 0.097098 H\n0.859562 0.644830 0.902902 H\n0.859562 0.855170 0.402902 H\n0.359562 0.144830 0.597098 H\n0.202880 0.497780 0.273442 H\n0.702880 0.502220 0.726558 H\n0.702880 0.997780 0.226558 H\n0.202880 0.002220 0.773442 H\n0.142831 0.558675 0.208136 H\n0.642831 0.441325 0.791864 H\n0.642831 0.058675 0.291864 H\n0.142831 0.941325 0.708136 H\n0.047687 0.534672 0.274072 H\n0.547687 0.465328 0.725928 H\n0.547687 0.034672 0.225928 H\n0.047687 0.965328 0.774072 H\n0.044355 0.105409 0.410740 H\n0.544355 0.894591 0.589260 H\n0.544355 0.605409 0.089260 H\n0.044355 0.394591 0.910740 H\n0.084554 0.050577 0.339815 H\n0.584554 0.949423 0.660185 H\n0.584554 0.550577 0.160185 H\n0.084554 0.449423 0.839815 H\n0.117882 0.002577 0.413701 H\n0.617882 0.997423 0.586299 H\n0.617882 0.502577 0.086299 H\n0.117882 0.497423 0.913701 H\n0.905588 0.177566 0.202962 N\n0.405588 0.822434 0.797037 N\n0.405588 0.677566 0.297038 N\n0.905588 0.322434 0.702963 N\n0.066262 0.239694 0.056429 N\n0.566262 0.760306 0.943571 N\n0.566262 0.739694 0.443571 N\n0.066262 0.260306 0.556429 N\n0.984839 0.468741 0.083584 N\n0.484839 0.531259 0.916416 N\n0.484839 0.968741 0.416416 N\n0.984839 0.031259 0.583584 N\n0.811729 0.399871 0.214039 N\n0.311729 0.600129 0.785961 N\n0.311729 0.899871 0.285961 N\n0.811729 0.100129 0.714039 N\n0.086903 0.307971 0.321684 N\n0.586903 0.692029 0.678316 N\n0.586903 0.807971 0.178316 N\n0.086903 0.192029 0.821684 N\n0.248697 0.184692 0.201023 N\n0.748697 0.815308 0.798977 N\n0.748697 0.684692 0.298977 N\n0.248697 0.315308 0.701023 N\n0.307282 0.398820 0.129474 N\n0.807282 0.601180 0.870526 N\n0.807282 0.898820 0.370526 N\n0.307282 0.101180 0.629474 N\n0.120177 0.506720 0.242946 N\n0.620177 0.493280 0.757054 N\n0.620177 0.006720 0.257054 N\n0.120177 0.993280 0.742946 N\n0.118270 0.066083 0.388001 N\n0.618270 0.933917 0.611999 N\n0.618270 0.566083 0.111999 N\n0.118270 0.433917 0.888001 N\n",
"nsites": 196,
"nelements": 4,
"elements": [
"Sr",
"P",
"H",
"N"
],
"chemical_system": "H-N-P-Sr",
"density": 1.4089588683896193,
"density_atomic": 0.07136156728306987,
"volume": 2746.5764481114456,
"volume_molar": 8.43891325440202,
"formula_full": "Sr4 P44 H112 N36",
"formula_reduced": "SrP11H28N9",
"formula_anonymous": "AB9C11D28",
"energy": -1000.20342622,
"energy_per_atom": -5.103078705204082,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -987.20742622,
"band_gap": 1.9877,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.791000Z",
"spacegroup": 33
},
{
"id": "mp-1201694",
"created_at": "2022-09-04T14:43:23.553063Z",
"structure_string": "K8 Tc36 O108 F44\n1.0\n8.554892 0.000000 -0.405353\n0.000000 14.664293 0.000000\n0.006460 0.000000 25.700964\nK Tc O F\n8 36 108 44\ndirect\n0.746189 0.449271 0.776383 K\n0.253811 0.949271 0.723617 K\n0.253811 0.550729 0.223617 K\n0.746189 0.050729 0.276383 K\n0.685531 0.711539 0.501252 K\n0.314469 0.211539 0.998748 K\n0.314469 0.288461 0.498748 K\n0.685531 0.788461 0.001252 K\n0.036227 0.664578 0.690120 Tc\n0.963773 0.164578 0.809880 Tc\n0.963773 0.335422 0.309880 Tc\n0.036227 0.835422 0.190120 Tc\n0.449206 0.676589 0.668345 Tc\n0.550794 0.176589 0.831655 Tc\n0.550794 0.323411 0.331655 Tc\n0.449206 0.823411 0.168345 Tc\n0.183605 0.594276 0.565196 Tc\n0.816395 0.094276 0.934804 Tc\n0.816395 0.405724 0.434804 Tc\n0.183605 0.905724 0.065196 Tc\n0.421252 0.642734 0.861521 Tc\n0.578748 0.142734 0.638479 Tc\n0.578748 0.357266 0.138479 Tc\n0.421252 0.857266 0.361521 Tc\n0.008509 0.657546 0.885475 Tc\n0.991491 0.157546 0.614525 Tc\n0.991491 0.342454 0.114525 Tc\n0.008509 0.842454 0.385475 Tc\n0.194642 0.435842 0.877405 Tc\n0.805358 0.935842 0.622595 Tc\n0.805358 0.564158 0.122595 Tc\n0.194642 0.064158 0.377405 Tc\n0.705958 0.412736 0.951781 Tc\n0.294042 0.912736 0.548219 Tc\n0.294042 0.587264 0.048219 Tc\n0.705958 0.087264 0.451781 Tc\n0.718955 0.438503 0.595686 Tc\n0.281045 0.938503 0.904314 Tc\n0.281045 0.561497 0.404314 Tc\n0.718955 0.061497 0.095686 Tc\n0.259654 0.365561 0.701217 Tc\n0.740346 0.865561 0.798783 Tc\n0.740346 0.634439 0.298783 Tc\n0.259654 0.134439 0.201217 Tc\n0.088765 0.761889 0.723271 O\n0.911235 0.261889 0.776729 O\n0.911235 0.238111 0.276729 O\n0.088765 0.738111 0.223271 O\n0.949937 0.596512 0.734530 O\n0.050063 0.096512 0.765470 O\n0.050063 0.403488 0.265470 O\n0.949937 0.903488 0.234531 O\n0.886676 0.699530 0.648488 O\n0.113324 0.199530 0.851512 O\n0.113324 0.300470 0.351512 O\n0.886676 0.800470 0.148488 O\n0.593692 0.614203 0.699505 O\n0.406308 0.114203 0.800495 O\n0.406308 0.385797 0.300495 O\n0.593692 0.885797 0.199505 O\n0.425271 0.770641 0.706704 O\n0.574729 0.270641 0.793296 O\n0.574729 0.229359 0.293296 O\n0.425271 0.729359 0.206704 O\n0.531819 0.720057 0.614237 O\n0.468181 0.220057 0.885763 O\n0.468181 0.279943 0.385763 O\n0.531819 0.779943 0.114237 O\n0.319285 0.651213 0.530410 O\n0.680715 0.151213 0.969590 O\n0.680715 0.348787 0.469590 O\n0.319285 0.848787 0.030410 O\n0.010219 0.641834 0.543363 O\n0.989781 0.141834 0.956637 O\n0.989781 0.358166 0.456637 O\n0.010219 0.858166 0.043363 O\n0.181542 0.486208 0.540032 O\n0.818458 0.986208 0.959968 O\n0.818458 0.513792 0.459968 O\n0.181542 0.013792 0.040032 O\n0.373403 0.737869 0.825631 O\n0.626597 0.237869 0.674369 O\n0.626597 0.262131 0.174369 O\n0.373403 0.762131 0.325631 O\n0.509027 0.573375 0.817973 O\n0.490973 0.073375 0.682027 O\n0.490973 0.426625 0.182027 O\n0.509027 0.926625 0.317973 O\n0.568938 0.677685 0.904008 O\n0.431062 0.177685 0.595992 O\n0.431062 0.322315 0.095992 O\n0.568938 0.822315 0.404008 O\n0.927245 0.705370 0.938485 O\n0.072755 0.205370 0.561515 O\n0.072755 0.294630 0.061515 O\n0.927245 0.794630 0.438485 O\n0.030777 0.746298 0.843192 O\n0.969223 0.246299 0.656808 O\n0.969223 0.253702 0.156808 O\n0.030777 0.753702 0.343192 O\n0.861350 0.594910 0.855496 O\n0.138650 0.094910 0.644504 O\n0.138650 0.405090 0.144504 O\n0.861350 0.905090 0.355496 O\n0.012195 0.414686 0.849771 O\n0.987805 0.914686 0.650229 O\n0.987805 0.585314 0.150229 O\n0.012195 0.085314 0.349771 O\n0.218738 0.358964 0.927095 O\n0.781262 0.858964 0.572905 O\n0.781262 0.641036 0.072905 O\n0.218738 0.141036 0.427095 O\n0.315692 0.399224 0.830579 O\n0.684308 0.899224 0.669421 O\n0.684308 0.600776 0.169421 O\n0.315692 0.100776 0.330579 O\n0.672357 0.411173 0.885688 O\n0.327643 0.911173 0.614312 O\n0.327643 0.588827 0.114312 O\n0.672357 0.088827 0.385688 O\n0.874765 0.354781 0.966450 O\n0.125235 0.854781 0.533550 O\n0.125235 0.645219 0.033550 O\n0.874765 0.145219 0.466450 O\n0.728704 0.522654 0.971916 O\n0.271296 0.022654 0.528084 O\n0.271296 0.477346 0.028084 O\n0.728704 0.977346 0.471916 O\n0.555526 0.377451 0.577769 O\n0.444474 0.877451 0.922231 O\n0.444474 0.622549 0.422231 O\n0.555526 0.122549 0.077769 O\n0.876024 0.388356 0.569356 O\n0.123976 0.888356 0.930644 O\n0.123976 0.611644 0.430644 O\n0.876024 0.111644 0.069356 O\n0.699181 0.545703 0.570145 O\n0.300819 0.045703 0.929855 O\n0.300819 0.454297 0.429855 O\n0.699181 0.954297 0.070145 O\n0.239776 0.361223 0.634903 O\n0.760224 0.861223 0.865097 O\n0.760224 0.638777 0.365097 O\n0.239776 0.138777 0.134903 O\n0.274132 0.256716 0.724366 O\n0.725868 0.756716 0.775634 O\n0.725868 0.743284 0.275634 O\n0.274132 0.243284 0.224366 O\n0.099763 0.416223 0.725884 O\n0.900237 0.916223 0.774116 O\n0.900237 0.583777 0.274116 O\n0.099763 0.083777 0.225884 O\n0.069570 0.555619 0.634381 F\n0.930430 0.055619 0.865619 F\n0.930430 0.444381 0.365619 F\n0.069570 0.944381 0.134381 F\n0.265391 0.613426 0.708569 F\n0.734609 0.113426 0.791431 F\n0.734609 0.386574 0.291431 F\n0.265391 0.886574 0.208569 F\n0.372544 0.562818 0.620656 F\n0.627456 0.062818 0.879344 F\n0.627456 0.437182 0.379344 F\n0.372544 0.937182 0.120656 F\n0.209835 0.704493 0.627445 F\n0.790165 0.204493 0.872555 F\n0.790165 0.295507 0.372555 F\n0.209835 0.795507 0.127445 F\n0.379529 0.521410 0.907403 F\n0.620471 0.021410 0.592597 F\n0.620471 0.478590 0.092597 F\n0.379529 0.978590 0.407403 F\n0.244397 0.682906 0.913284 F\n0.755603 0.182906 0.586716 F\n0.755603 0.317094 0.086716 F\n0.244397 0.817094 0.413284 F\n0.082327 0.535621 0.924376 F\n0.917673 0.035621 0.575624 F\n0.917673 0.464379 0.075624 F\n0.082327 0.964379 0.424376 F\n0.188009 0.577158 0.838273 F\n0.811991 0.077158 0.661727 F\n0.811991 0.422842 0.161727 F\n0.188009 0.922842 0.338273 F\n0.541237 0.356905 0.984742 F\n0.458763 0.856905 0.515258 F\n0.458763 0.643095 0.015258 F\n0.541237 0.143095 0.484742 F\n0.752167 0.442389 0.667811 F\n0.247833 0.942389 0.832189 F\n0.247833 0.557611 0.332189 F\n0.752167 0.057611 0.167811 F\n0.443588 0.428684 0.719334 F\n0.556412 0.928684 0.780666 F\n0.556412 0.571316 0.280666 F\n0.443588 0.071316 0.219334 F\n",
"nsites": 196,
"nelements": 4,
"elements": [
"K",
"Tc",
"O",
"F"
],
"chemical_system": "F-K-O-Tc",
"density": 3.2984837099582274,
"density_atomic": 0.060789115606447494,
"volume": 3224.2614166147137,
"volume_molar": 9.906610254025923,
"formula_full": "K8 Tc36 O108 F44",
"formula_reduced": "K2Tc9O27F11",
"formula_anonymous": "A2B9C11D27",
"energy": -1403.41438521,
"energy_per_atom": -7.160277475561225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1308.89038521,
"band_gap": 2.6543,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.049044,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.584000Z",
"spacegroup": 14
},
{
"id": "mp-1203987",
"created_at": "2022-09-04T14:48:11.230615Z",
"structure_string": "Co4 P12 H132 C44 I4\n1.0\n-9.421626 0.000000 -0.062228\n-0.095809 0.000000 -14.555415\n0.000000 -16.830831 0.000000\nCo P H C I\n4 12 132 44 4\ndirect\n0.735513 0.794061 0.550883 Co\n0.264487 0.705939 0.050883 Co\n0.264487 0.205939 0.449117 Co\n0.735513 0.294061 0.949117 Co\n0.706393 0.903767 0.647991 P\n0.293607 0.596233 0.147991 P\n0.293607 0.096233 0.352009 P\n0.706393 0.403767 0.852009 P\n0.968875 0.753631 0.586359 P\n0.031125 0.746369 0.086359 P\n0.031125 0.246369 0.413641 P\n0.968875 0.253631 0.913641 P\n0.702908 0.680325 0.460428 P\n0.297092 0.819675 0.960428 P\n0.297092 0.319675 0.539572 P\n0.702908 0.180325 0.039572 P\n0.858989 0.942374 0.501875 H\n0.141011 0.557626 0.001875 H\n0.141011 0.057626 0.498125 H\n0.858989 0.442374 0.998125 H\n0.907629 0.848849 0.438677 H\n0.092371 0.651151 0.938677 H\n0.092371 0.151151 0.561323 H\n0.907629 0.348849 0.061323 H\n0.739453 0.903489 0.428261 H\n0.260547 0.596511 0.928261 H\n0.260547 0.096511 0.571739 H\n0.739453 0.403489 0.071739 H\n0.546692 0.838046 0.441162 H\n0.453308 0.661954 0.941162 H\n0.453308 0.161954 0.558838 H\n0.546692 0.338046 0.058838 H\n0.459136 0.808976 0.531967 H\n0.540864 0.691024 0.031967 H\n0.540864 0.191024 0.468033 H\n0.459136 0.308976 0.968033 H\n0.539858 0.918501 0.518317 H\n0.460142 0.581499 0.018317 H\n0.460142 0.081499 0.481683 H\n0.539858 0.418501 0.981683 H\n0.742207 0.065350 0.679564 H\n0.257793 0.434650 0.179564 H\n0.257793 0.934650 0.320436 H\n0.742207 0.565350 0.820436 H\n0.888027 0.020670 0.623039 H\n0.111973 0.479330 0.123039 H\n0.111973 0.979330 0.376961 H\n0.888027 0.520670 0.876961 H\n0.724297 0.048918 0.575037 H\n0.275703 0.451082 0.075037 H\n0.275703 0.951082 0.424963 H\n0.724297 0.548918 0.924963 H\n0.712768 0.835175 0.779832 H\n0.287232 0.664825 0.279832 H\n0.287232 0.164825 0.220168 H\n0.712768 0.335175 0.720168 H\n0.887966 0.859618 0.747632 H\n0.112034 0.640382 0.247632 H\n0.112034 0.140382 0.252368 H\n0.887966 0.359618 0.752368 H\n0.774593 0.950882 0.781406 H\n0.225407 0.549118 0.281406 H\n0.225407 0.049118 0.218594 H\n0.774593 0.450882 0.718594 H\n0.466794 0.970308 0.630808 H\n0.533206 0.529692 0.130808 H\n0.533206 0.029692 0.369192 H\n0.466794 0.470308 0.869192 H\n0.466723 0.871434 0.693905 H\n0.533277 0.628566 0.193905 H\n0.533277 0.128566 0.306095 H\n0.466723 0.371434 0.806095 H\n0.529071 0.979649 0.730326 H\n0.470929 0.520351 0.230326 H\n0.470929 0.020351 0.269674 H\n0.529071 0.479649 0.769674 H\n0.940572 0.678556 0.715372 H\n0.059428 0.821444 0.215371 H\n0.059428 0.321444 0.284629 H\n0.940572 0.178556 0.784628 H\n0.976934 0.596979 0.639991 H\n0.023066 0.903021 0.139991 H\n0.023066 0.403021 0.360009 H\n0.976934 0.096979 0.860009 H\n0.118484 0.664294 0.678813 H\n0.881516 0.835706 0.178813 H\n0.881516 0.335706 0.321187 H\n0.118484 0.164294 0.821187 H\n0.199542 0.816288 0.625074 H\n0.800458 0.683712 0.125074 H\n0.800458 0.183712 0.374926 H\n0.199542 0.316288 0.874926 H\n0.087275 0.903602 0.584237 H\n0.912725 0.596398 0.084237 H\n0.912725 0.096398 0.415763 H\n0.087275 0.403602 0.915763 H\n0.061790 0.865307 0.683657 H\n0.938210 0.634693 0.183657 H\n0.938210 0.134693 0.316343 H\n0.061790 0.365307 0.816343 H\n0.049236 0.652315 0.475975 H\n0.950764 0.847685 0.975975 H\n0.950764 0.347685 0.524025 H\n0.049236 0.152315 0.024025 H\n0.106335 0.767397 0.463582 H\n0.893665 0.732603 0.963582 H\n0.893665 0.232603 0.536418 H\n0.106335 0.267397 0.036418 H\n0.194195 0.694057 0.532723 H\n0.805805 0.805943 0.032723 H\n0.805805 0.305943 0.467277 H\n0.194195 0.194057 0.967277 H\n0.524258 0.588695 0.392815 H\n0.475742 0.911305 0.892815 H\n0.475742 0.411305 0.607185 H\n0.524258 0.088695 0.107185 H\n0.467873 0.620489 0.490483 H\n0.532127 0.879511 0.990483 H\n0.532127 0.379511 0.509517 H\n0.467873 0.120489 0.009517 H\n0.459008 0.702189 0.411381 H\n0.540992 0.797811 0.911381 H\n0.540992 0.297811 0.588619 H\n0.459008 0.202189 0.088619 H\n0.710635 0.755459 0.330048 H\n0.289365 0.744541 0.830048 H\n0.289365 0.244541 0.669952 H\n0.710635 0.255459 0.169952 H\n0.881303 0.711862 0.357555 H\n0.118697 0.788138 0.857555 H\n0.118697 0.288138 0.642445 H\n0.881303 0.211862 0.142445 H\n0.747845 0.635569 0.322732 H\n0.252155 0.864431 0.822732 H\n0.252155 0.364431 0.677268 H\n0.747845 0.135569 0.177268 H\n0.892037 0.567978 0.490851 H\n0.107963 0.932022 0.990851 H\n0.107963 0.432022 0.509149 H\n0.892037 0.067978 0.009149 H\n0.725718 0.535735 0.531868 H\n0.274282 0.964265 0.031868 H\n0.274282 0.464265 0.468132 H\n0.725718 0.035735 0.968132 H\n0.759309 0.520563 0.427871 H\n0.240691 0.979437 0.927871 H\n0.240691 0.479437 0.572129 H\n0.759309 0.020563 0.072129 H\n0.819863 0.880759 0.471836 C\n0.180137 0.619241 0.971836 C\n0.180137 0.119241 0.528164 C\n0.819863 0.380759 0.028164 C\n0.550305 0.844607 0.506272 C\n0.449695 0.655393 0.006272 C\n0.449695 0.155393 0.493728 C\n0.550305 0.344607 0.993728 C\n0.772015 0.020710 0.629319 C\n0.227985 0.479290 0.129319 C\n0.227985 0.979290 0.370681 C\n0.772015 0.520710 0.870681 C\n0.778310 0.885326 0.748866 C\n0.221690 0.614674 0.248866 C\n0.221690 0.114674 0.251134 C\n0.778310 0.385326 0.751134 C\n0.523721 0.934098 0.678302 C\n0.476279 0.565902 0.178302 C\n0.476279 0.065902 0.321698 C\n0.523721 0.434098 0.821698 C\n0.005420 0.664953 0.662413 C\n0.994580 0.835047 0.162413 C\n0.994580 0.335047 0.337587 C\n0.005420 0.164953 0.837587 C\n0.089884 0.843528 0.623370 C\n0.910116 0.656472 0.123370 C\n0.910116 0.156472 0.376630 C\n0.089884 0.343528 0.876630 C\n0.090237 0.712405 0.507020 C\n0.909763 0.787595 0.007020 C\n0.909763 0.287595 0.492980 C\n0.090237 0.212405 0.992980 C\n0.520493 0.644832 0.436470 C\n0.479507 0.855168 0.936470 C\n0.479507 0.355168 0.563530 C\n0.520493 0.144832 0.063530 C\n0.767169 0.697620 0.358026 C\n0.232831 0.802380 0.858026 C\n0.232831 0.302380 0.641974 C\n0.767169 0.197620 0.141974 C\n0.777700 0.564893 0.479614 C\n0.222300 0.935107 0.979614 C\n0.222300 0.435107 0.520386 C\n0.777700 0.064893 0.020386 C\n0.600916 0.679361 0.654895 I\n0.399084 0.820639 0.154895 I\n0.399084 0.320639 0.345105 I\n0.600916 0.179361 0.845105 I\n",
"nsites": 196,
"nelements": 5,
"elements": [
"Co",
"P",
"H",
"C",
"I"
],
"chemical_system": "C-Co-H-I-P",
"density": 1.2781756706741272,
"density_atomic": 0.0849217510640691,
"volume": 2308.0070481840166,
"volume_molar": 7.091399652671557,
"formula_full": "Co4 P12 H132 C44 I4",
"formula_reduced": "CoP3H33C11I",
"formula_anonymous": "ABC3D11E33",
"energy": -989.2334835299998,
"energy_per_atom": -5.047109609846938,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -987.71748353,
"band_gap": 1.828,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:33.083000Z",
"spacegroup": 14
}
]
}