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{
"id": "mp-605752",
"created_at": "2022-09-04T14:47:18.917563Z",
"structure_string": "Hg16 H96 C32 I40 N8\n1.0\n14.260633 0.000000 0.000000\n0.000000 14.784571 0.000000\n0.000000 0.000000 18.576081\nHg H C I N\n16 96 32 40 8\ndirect\n0.219208 0.711524 0.885081 Hg\n0.219208 0.211524 0.614919 Hg\n0.719208 0.788476 0.885081 Hg\n0.924115 0.099936 0.546272 Hg\n0.719208 0.288476 0.614919 Hg\n0.280792 0.711524 0.385081 Hg\n0.924115 0.599936 0.953728 Hg\n0.575885 0.099936 0.046272 Hg\n0.280792 0.211524 0.114919 Hg\n0.424115 0.400064 0.546272 Hg\n0.780792 0.288476 0.114919 Hg\n0.575885 0.599936 0.453728 Hg\n0.424115 0.900064 0.953728 Hg\n0.075885 0.900064 0.453728 Hg\n0.780792 0.788476 0.385081 Hg\n0.075885 0.400064 0.046272 Hg\n0.455633 0.042187 0.299265 H\n0.204274 0.353777 0.390130 H\n0.559288 0.058946 0.245929 H\n0.455633 0.542187 0.200735 H\n0.009840 0.076509 0.952505 H\n0.198899 0.880232 0.204259 H\n0.043453 0.784308 0.198339 H\n0.704274 0.646223 0.109870 H\n0.947008 0.464890 0.693439 H\n0.801101 0.619768 0.704259 H\n0.955633 0.957813 0.200735 H\n0.050714 0.523759 0.422340 H\n0.990160 0.423491 0.452505 H\n0.567874 0.727874 0.103975 H\n0.295726 0.853777 0.609870 H\n0.067874 0.272126 0.396025 H\n0.301101 0.880232 0.704259 H\n0.567874 0.227874 0.396025 H\n0.949286 0.476241 0.577660 H\n0.208038 0.469510 0.361100 H\n0.059288 0.441054 0.245929 H\n0.704274 0.146223 0.390130 H\n0.940712 0.058946 0.745929 H\n0.957483 0.318160 0.366974 H\n0.544367 0.957813 0.700735 H\n0.542517 0.318160 0.866974 H\n0.544367 0.457813 0.799265 H\n0.440712 0.941054 0.754071 H\n0.447008 0.035110 0.693439 H\n0.204274 0.853777 0.109870 H\n0.698899 0.119768 0.295741 H\n0.509840 0.923491 0.547495 H\n0.795726 0.146223 0.890130 H\n0.801101 0.119768 0.795741 H\n0.456547 0.284308 0.801661 H\n0.432126 0.272126 0.896025 H\n0.457483 0.181840 0.366974 H\n0.457483 0.681840 0.133026 H\n0.456547 0.784308 0.698339 H\n0.698899 0.619768 0.204259 H\n0.947008 0.964890 0.806561 H\n0.490160 0.076509 0.452505 H\n0.301101 0.380232 0.795741 H\n0.295726 0.353777 0.890130 H\n0.043453 0.284308 0.301661 H\n0.449286 0.023759 0.577660 H\n0.614237 0.065142 0.465504 H\n0.198899 0.380232 0.295741 H\n0.550714 0.476241 0.077660 H\n0.955633 0.457813 0.299265 H\n0.432126 0.772126 0.603975 H\n0.114237 0.934858 0.034496 H\n0.940712 0.558946 0.754071 H\n0.050714 0.023759 0.077660 H\n0.490160 0.576509 0.047495 H\n0.791962 0.030490 0.861100 H\n0.956547 0.715692 0.698339 H\n0.440712 0.441054 0.745929 H\n0.044367 0.542187 0.700735 H\n0.044367 0.042187 0.799265 H\n0.385763 0.434858 0.965504 H\n0.614237 0.565142 0.034496 H\n0.542517 0.818160 0.633026 H\n0.291962 0.469510 0.861100 H\n0.059288 0.941054 0.254071 H\n0.559288 0.558946 0.254071 H\n0.552992 0.464890 0.193439 H\n0.932126 0.727874 0.603975 H\n0.114237 0.434858 0.465504 H\n0.543453 0.215692 0.301661 H\n0.791962 0.530490 0.638900 H\n0.509840 0.423491 0.952505 H\n0.990160 0.923491 0.047495 H\n0.042517 0.181840 0.866974 H\n0.708038 0.530490 0.138900 H\n0.949286 0.976241 0.922340 H\n0.052992 0.035110 0.193439 H\n0.795726 0.646223 0.609870 H\n0.291962 0.969510 0.638900 H\n0.208038 0.969510 0.138900 H\n0.067874 0.772126 0.103975 H\n0.385763 0.934858 0.534496 H\n0.550714 0.976241 0.422340 H\n0.956547 0.215692 0.801661 H\n0.447008 0.535110 0.806561 H\n0.009840 0.576509 0.547495 H\n0.543453 0.715692 0.198339 H\n0.052992 0.535110 0.306561 H\n0.708038 0.030490 0.361100 H\n0.885763 0.565142 0.534496 H\n0.957483 0.818160 0.133026 H\n0.042517 0.681840 0.633026 H\n0.449286 0.523759 0.922340 H\n0.552992 0.964890 0.306561 H\n0.932126 0.227874 0.896025 H\n0.885763 0.065142 0.965504 H\n0.055285 0.950557 0.070225 C\n0.179300 0.402396 0.350050 C\n0.679300 0.597604 0.149950 C\n0.055285 0.450557 0.429775 C\n0.532163 0.535535 0.201791 C\n0.967427 0.186422 0.855228 C\n0.467427 0.813578 0.644772 C\n0.320700 0.902396 0.649950 C\n0.532573 0.186422 0.355228 C\n0.532163 0.035535 0.298209 C\n0.820700 0.097604 0.850050 C\n0.555285 0.049443 0.429775 C\n0.532573 0.686422 0.144772 C\n0.444715 0.950557 0.570225 C\n0.032163 0.964465 0.201791 C\n0.555285 0.549443 0.070225 C\n0.467837 0.464465 0.798209 C\n0.032573 0.313578 0.355228 C\n0.179300 0.902396 0.149950 C\n0.944715 0.049443 0.929775 C\n0.679300 0.097604 0.350050 C\n0.967837 0.535535 0.701791 C\n0.467427 0.313578 0.855228 C\n0.944715 0.549443 0.570225 C\n0.820700 0.597604 0.649950 C\n0.032163 0.464465 0.298209 C\n0.967427 0.686422 0.644772 C\n0.967837 0.035535 0.798209 C\n0.444715 0.450557 0.929775 C\n0.467837 0.964465 0.701791 C\n0.320700 0.402396 0.850050 C\n0.032573 0.813578 0.144772 C\n0.748509 0.082731 0.615924 I\n0.256319 0.170146 0.474820 I\n0.254455 0.149068 0.250987 I\n0.504605 0.744540 0.889990 I\n0.245545 0.649068 0.749013 I\n0.256319 0.670146 0.025180 I\n0.251491 0.917269 0.384076 I\n0.743681 0.329854 0.974820 I\n0.751491 0.082731 0.115924 I\n0.550833 0.554835 0.599562 I\n0.245545 0.149068 0.750987 I\n0.254455 0.649068 0.249013 I\n0.004605 0.755460 0.889990 I\n0.504605 0.244540 0.610010 I\n0.050833 0.945165 0.599562 I\n0.949167 0.554835 0.099562 I\n0.449167 0.945165 0.099562 I\n0.949167 0.054835 0.400438 I\n0.251491 0.417269 0.115924 I\n0.550833 0.054835 0.900438 I\n0.449167 0.445165 0.400438 I\n0.995395 0.244540 0.110010 I\n0.756319 0.829854 0.025180 I\n0.995395 0.744540 0.389990 I\n0.243681 0.170146 0.974820 I\n0.745545 0.350932 0.750987 I\n0.050833 0.445165 0.900438 I\n0.243681 0.670146 0.525180 I\n0.754455 0.850932 0.249013 I\n0.248509 0.917269 0.884076 I\n0.495395 0.755460 0.389990 I\n0.248509 0.417269 0.615924 I\n0.754455 0.350932 0.250987 I\n0.743681 0.829854 0.525180 I\n0.495395 0.255460 0.110010 I\n0.004605 0.255460 0.610010 I\n0.748509 0.582731 0.884076 I\n0.756319 0.329854 0.474820 I\n0.751491 0.582731 0.384076 I\n0.745545 0.850932 0.749013 I\n0.574165 0.592713 0.142651 N\n0.074165 0.407287 0.357349 N\n0.425835 0.407287 0.857349 N\n0.925835 0.092713 0.857349 N\n0.925835 0.592713 0.642651 N\n0.574165 0.092713 0.357349 N\n0.425835 0.907287 0.642651 N\n0.074165 0.907287 0.142651 N\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Hg",
"H",
"C",
"I",
"N"
],
"chemical_system": "C-H-Hg-I-N",
"density": 3.7644420939201835,
"density_atomic": 0.049022968084530535,
"volume": 3916.5315259764257,
"volume_molar": 12.284325073128974,
"formula_full": "Hg16 H96 C32 I40 N8",
"formula_reduced": "Hg2H12C4I5N",
"formula_anonymous": "AB2C4D5E12",
"energy": -813.94718177,
"energy_per_atom": -4.239308238385417,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -795.89918177,
"band_gap": 1.8462,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0085416,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:04.390000Z",
"spacegroup": 61
},
{
"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-680356",
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}