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{
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{
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"created_at": "2022-09-04T14:43:13.914342Z",
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Se\n0.102286 0.072366 0.596228 Se\n0.614520 0.388084 0.711191 Se\n0.885480 0.888084 0.288809 Se\n0.385480 0.611916 0.288809 Se\n0.114520 0.111916 0.711191 Se\n0.735009 0.287190 0.735604 Se\n0.764991 0.787190 0.264396 Se\n0.264991 0.712810 0.264396 Se\n0.235009 0.212810 0.735604 Se\n0.634266 0.162398 0.709862 Se\n0.865734 0.662398 0.290138 Se\n0.365734 0.837602 0.290138 Se\n0.134266 0.337602 0.709862 Se\n0.454899 0.217302 0.660749 Se\n0.045101 0.717302 0.339251 Se\n0.545101 0.782698 0.339251 Se\n0.954899 0.282698 0.660749 Se\n0.401842 0.160824 0.554095 Se\n0.098158 0.660824 0.445905 Se\n0.598158 0.839176 0.445905 Se\n0.901842 0.339176 0.554095 Se\n0.648252 0.237014 0.543022 Se\n0.851748 0.737014 0.456978 Se\n0.351748 0.762986 0.456978 Se\n0.148252 0.262986 0.543022 Se\n0.649648 0.118576 0.599471 Se\n0.850352 0.618576 0.400529 Se\n0.350352 0.881424 0.400529 Se\n0.149648 0.381424 0.599471 Se\n0.277092 0.257924 0.979627 Se\n0.222908 0.757924 0.020373 Se\n0.722908 0.742076 0.020373 Se\n0.777092 0.242076 0.979627 Se\n0.355214 0.384883 0.033100 Se\n0.144786 0.884883 0.966900 Se\n0.644786 0.615117 0.966900 Se\n0.855214 0.115117 0.033100 Se\n0.253328 0.422513 0.097130 Se\n0.246672 0.922513 0.902870 Se\n0.746672 0.577487 0.902870 Se\n0.753328 0.077487 0.097130 Se\n0.352555 0.377394 0.210472 Se\n0.147445 0.877394 0.789528 Se\n0.647445 0.622606 0.789528 Se\n0.852555 0.122606 0.210472 Se\n0.249107 0.279906 0.232514 Se\n0.250893 0.779906 0.767486 Se\n0.750893 0.720094 0.767486 Se\n0.749107 0.220094 0.232514 Se\n0.316154 0.152736 0.202045 Se\n0.183846 0.652736 0.797955 Se\n0.683846 0.847264 0.797955 Se\n0.816154 0.347264 0.202045 Se\n0.190425 0.116408 0.090001 Se\n0.309575 0.616408 0.909999 Se\n0.809575 0.883592 0.909999 Se\n0.690425 0.383592 0.090001 Se\n0.145952 0.238121 0.036633 Se\n0.354048 0.738121 0.963367 Se\n0.854048 0.761879 0.963367 Se\n0.645952 0.261879 0.036633 Se\n0.401556 0.155628 0.047418 Se\n0.098444 0.655628 0.952582 Se\n0.598444 0.844372 0.952582 Se\n0.901556 0.344372 0.047418 Se\n0.451425 0.205961 0.156465 Se\n0.048575 0.705961 0.843535 Se\n0.548575 0.794039 0.843535 Se\n0.951425 0.294039 0.156465 Se\n0.402456 0.983003 0.157734 F\n0.097544 0.483003 0.842266 F\n0.597544 0.016997 0.842266 F\n0.902456 0.516997 0.157734 F\n0.418681 0.933230 0.034879 F\n0.081319 0.433230 0.965121 F\n0.581319 0.066770 0.965121 F\n0.918681 0.566770 0.034879 F\n0.437160 0.826458 0.137152 F\n0.062840 0.326458 0.862848 F\n0.562840 0.173542 0.862848 F\n0.937160 0.673542 0.137152 F\n0.566779 0.027318 0.122728 F\n0.933221 0.527318 0.877272 F\n0.433221 0.972682 0.877272 F\n0.066779 0.472682 0.122728 F\n0.592035 0.912572 0.224449 F\n0.907965 0.412572 0.775551 F\n0.407965 0.087428 0.775551 F\n0.092035 0.587428 0.224449 F\n0.607272 0.873304 0.100463 F\n0.892728 0.373304 0.899537 F\n0.392728 0.126696 0.899537 F\n0.107272 0.626696 0.100463 F\n0.584271 0.348691 0.863344 F\n0.915729 0.848691 0.136656 F\n0.415729 0.651309 0.136656 F\n0.084271 0.151309 0.863344 F\n0.520560 0.447892 0.947427 F\n0.979440 0.947892 0.052573 F\n0.479440 0.552108 0.052573 F\n0.020560 0.052108 0.947427 F\n0.392535 0.351256 0.768162 F\n0.107465 0.851256 0.231838 F\n0.607465 0.648744 0.231838 F\n0.892535 0.148744 0.768162 F\n0.329535 0.454360 0.848663 F\n0.170465 0.954360 0.151337 F\n0.670465 0.545640 0.151337 F\n0.829535 0.045640 0.848663 F\n0.501170 0.492073 0.816955 F\n0.998830 0.992073 0.183045 F\n0.498830 0.507927 0.183045 F\n0.001170 0.007927 0.816955 F\n0.413690 0.312351 0.901401 F\n0.086310 0.812351 0.098599 F\n0.586310 0.687649 0.098599 F\n0.913690 0.187649 0.901401 F\n0.490098 0.831609 0.652187 F\n0.009902 0.331609 0.347813 F\n0.509902 0.168391 0.347813 F\n0.990098 0.668391 0.652187 F\n0.518458 0.989821 0.682362 F\n0.981542 0.489821 0.317638 F\n0.481542 0.010179 0.317638 F\n0.018458 0.510179 0.682362 F\n0.317890 0.020202 0.615703 F\n0.182110 0.520202 0.384297 F\n0.682110 0.979798 0.384297 F\n0.817890 0.479798 0.615703 F\n0.284317 0.862704 0.581089 F\n0.215683 0.362704 0.418911 F\n0.715683 0.137296 0.418911 F\n0.784317 0.637296 0.581089 F\n0.370602 0.902856 0.716136 F\n0.129398 0.402856 0.283864 F\n0.629398 0.097144 0.283864 F\n0.870602 0.597144 0.716136 F\n0.433409 0.943005 0.549156 F\n0.066591 0.443005 0.450844 F\n0.566591 0.056995 0.450844 F\n0.933409 0.556995 0.549156 F\n0.388785 0.662012 0.719859 F\n0.111215 0.162012 0.280141 F\n0.611215 0.337988 0.280141 F\n0.888785 0.837988 0.719859 F\n0.282305 0.530373 0.557363 F\n0.217695 0.030373 0.442637 F\n0.717695 0.469627 0.442637 F\n0.782305 0.969627 0.557363 F\n0.417946 0.653521 0.592884 F\n0.082054 0.153521 0.407116 F\n0.582054 0.346479 0.407116 F\n0.917946 0.846479 0.592884 F\n0.226251 0.671324 0.600574 F\n0.273749 0.171324 0.399426 F\n0.773749 0.328676 0.399426 F\n0.726251 0.828676 0.600574 F\n0.254371 0.538307 0.682693 F\n0.245629 0.038307 0.317307 F\n0.745629 0.461693 0.317307 F\n0.754371 0.961693 0.682693 F\n0.448219 0.522003 0.674161 F\n0.051782 0.022003 0.325839 F\n0.551782 0.477997 0.325839 F\n0.948218 0.977997 0.674161 F\n",
"nsites": 192,
"nelements": 3,
"elements": [
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"Se",
"F"
],
"chemical_system": "F-Sb-Se",
"density": 3.7798567691296645,
"density_atomic": 0.04331992271720436,
"volume": 4432.140870919602,
"volume_molar": 13.901550100430644,
"formula_full": "Sb16 Se80 F96",
"formula_reduced": "SbSe5F6",
"formula_anonymous": "AB5C6",
"energy": -834.67562436,
"energy_per_atom": -4.347268876875,
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"is_stable": null,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:36:11.651000Z",
"spacegroup": 14
},
{
"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,
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"updated_at": "2021-11-28T01:38:04.390000Z",
"spacegroup": 61
},
{
"id": "mp-651750",
"created_at": "2022-09-04T14:40:32.011224Z",
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{
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{
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{
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{
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0.714923 0.988238 H\n0.730919 0.214923 0.988238 H\n0.269081 0.714923 0.511762 H\n0.769081 0.785077 0.488238 H\n0.230919 0.285077 0.011762 H\n0.279289 0.825928 0.129468 H\n0.720711 0.325928 0.370532 H\n0.220711 0.174072 0.629468 H\n0.779289 0.674072 0.870532 H\n0.720711 0.174072 0.870532 H\n0.279289 0.674072 0.629468 H\n0.779289 0.825928 0.370532 H\n0.220711 0.325928 0.129468 H\n0.499488 0.732322 0.279785 H\n0.500512 0.232322 0.220215 H\n0.000512 0.267678 0.779785 H\n0.999488 0.767678 0.720215 H\n0.500512 0.267678 0.720215 H\n0.499488 0.767678 0.779785 H\n0.999488 0.732322 0.220215 H\n0.000512 0.232322 0.279785 H\n0.379860 0.729215 0.318930 H\n0.620140 0.229215 0.181070 H\n0.120140 0.270785 0.818930 H\n0.879860 0.770785 0.681070 H\n0.620140 0.270785 0.681070 H\n0.379860 0.770785 0.818930 H\n0.879860 0.729215 0.181070 H\n0.120140 0.229215 0.318930 H\n0.483559 0.704232 0.933262 H\n0.516441 0.204232 0.566738 H\n0.016441 0.295768 0.433262 H\n0.983559 0.795768 0.066738 H\n0.516441 0.295768 0.066738 H\n0.483559 0.795768 0.433262 H\n0.983559 0.704232 0.566738 H\n0.016441 0.204232 0.933262 H\n0.530020 0.699680 0.060269 H\n0.469980 0.199680 0.439731 H\n0.969980 0.300320 0.560269 H\n0.030020 0.800320 0.939731 H\n0.469980 0.300320 0.939731 H\n0.530020 0.800320 0.560269 H\n0.030020 0.699680 0.439731 H\n0.969980 0.199680 0.060269 H\n0.567820 0.524179 0.217668 H\n0.432180 0.024179 0.282332 H\n0.932180 0.475821 0.717668 H\n0.067820 0.975821 0.782332 H\n0.432180 0.475821 0.782332 H\n0.567820 0.975821 0.717668 H\n0.067820 0.524179 0.282332 H\n0.932180 0.024179 0.217668 H\n0.444754 0.478488 0.216047 H\n0.555246 0.978488 0.283953 H\n0.055246 0.521512 0.716047 H\n0.944754 0.021512 0.783953 H\n0.555246 0.521512 0.783953 H\n0.444754 0.021512 0.716047 H\n0.944754 0.478488 0.283953 H\n0.055246 0.978488 0.216047 H\n0.293799 0.439783 0.025873 H\n0.706201 0.939783 0.474127 H\n0.206201 0.560217 0.525873 H\n0.793799 0.060217 0.974127 H\n0.706201 0.560217 0.974127 H\n0.293799 0.060217 0.525873 H\n0.793799 0.439783 0.474127 H\n0.206201 0.939783 0.025873 H\n0.300411 0.567367 0.980736 H\n0.699589 0.067367 0.519264 H\n0.199589 0.432633 0.480736 H\n0.800411 0.932633 0.019264 H\n0.699589 0.432633 0.019264 H\n0.300411 0.932633 0.480736 H\n0.800411 0.567367 0.519264 H\n0.199589 0.067367 0.980736 H\n0.177665 0.827598 0.333324 S\n0.822335 0.327598 0.166676 S\n0.322335 0.172402 0.833324 S\n0.677665 0.672402 0.666676 S\n0.822335 0.172402 0.666676 S\n0.177665 0.672402 0.833324 S\n0.677665 0.827598 0.166676 S\n0.322335 0.327598 0.333324 S\n0.249926 0.765471 0.259301 O\n0.750074 0.265471 0.240699 O\n0.250074 0.234529 0.759301 O\n0.749926 0.734529 0.740699 O\n0.750074 0.234529 0.740699 O\n0.249926 0.734529 0.759301 O\n0.749926 0.765471 0.240699 O\n0.250074 0.265471 0.259301 O\n0.069692 0.773879 0.339526 O\n0.930308 0.273879 0.160474 O\n0.430308 0.226121 0.839526 O\n0.569692 0.726121 0.660474 O\n0.930308 0.226121 0.660474 O\n0.069692 0.726121 0.839526 O\n0.569692 0.773879 0.160474 O\n0.430308 0.273879 0.339526 O\n0.163925 0.939743 0.293660 O\n0.836075 0.439743 0.206340 O\n0.336075 0.060257 0.793660 O\n0.663925 0.560257 0.706340 O\n0.836075 0.060257 0.706340 O\n0.163925 0.560257 0.793660 O\n0.663925 0.939743 0.206340 O\n0.336075 0.439743 0.293660 O\n0.226860 0.830400 0.442243 O\n0.773140 0.330400 0.057757 O\n0.273140 0.169600 0.942243 O\n0.726860 0.669600 0.557757 O\n0.773140 0.169600 0.557757 O\n0.226860 0.669600 0.942243 O\n0.726860 0.830400 0.057757 O\n0.273140 0.330400 0.442243 O\n0.168673 0.558860 0.200308 O\n0.831327 0.058860 0.299692 O\n0.331327 0.441140 0.700308 O\n0.668673 0.941140 0.799692 O\n0.831327 0.441140 0.799692 O\n0.168673 0.941140 0.700308 O\n0.668673 0.558860 0.299692 O\n0.331327 0.058860 0.200308 O\n0.287872 0.849684 0.054712 O\n0.712128 0.349684 0.445288 O\n0.212128 0.150316 0.554712 O\n0.787872 0.650316 0.945288 O\n0.712128 0.150316 0.945288 O\n0.287872 0.650316 0.554712 O\n0.787872 0.849684 0.445288 O\n0.212128 0.349684 0.054712 O\n0.454778 0.716089 0.343441 O\n0.545222 0.216089 0.156559 O\n0.045222 0.283911 0.843441 O\n0.954778 0.783911 0.656559 O\n0.545222 0.283911 0.656559 O\n0.454778 0.783911 0.843441 O\n0.954778 0.716089 0.156559 O\n0.045222 0.216089 0.343441 O\n0.504506 0.656817 0.997327 O\n0.495494 0.156817 0.502673 O\n0.995494 0.343183 0.497327 O\n0.004506 0.843183 0.002673 O\n0.495494 0.343183 0.002673 O\n0.504506 0.843183 0.497327 O\n0.004506 0.656817 0.502673 O\n0.995494 0.156817 0.997327 O\n0.506994 0.498807 0.170951 O\n0.493006 0.998807 0.329049 O\n0.993006 0.501193 0.670951 O\n0.006994 0.001193 0.829049 O\n0.493006 0.501193 0.829049 O\n0.506994 0.001193 0.670951 O\n0.006994 0.498807 0.329049 O\n0.993006 0.998807 0.170951 O\n0.342756 0.502622 0.003785 O\n0.657244 0.002622 0.496215 O\n0.157244 0.497378 0.503785 O\n0.842756 0.997378 0.996215 O\n0.657244 0.497378 0.996215 O\n0.342756 0.997378 0.503785 O\n0.842756 0.502622 0.496215 O\n0.157244 0.002622 0.003785 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"Mn",
"H",
"S",
"O"
],
"chemical_system": "Cs-H-Mn-O-S",
"density": 2.053639704567051,
"density_atomic": 0.09957707050629999,
"volume": 1928.1547350587366,
"volume_molar": 6.047718344575114,
"formula_full": "Cs4 Mn4 H96 S8 O80",
"formula_reduced": "CsMnH24(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1075.34318672,
"energy_per_atom": -5.600745764166667,
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"updated_at": "2021-11-28T01:37:49.195000Z",
"spacegroup": 61
},
{
"id": "mp-1196358",
"created_at": "2022-09-04T14:39:27.564721Z",
"structure_string": "P4 H120 Pt8 C40 I8 N4 Cl8\n1.0\n0.000000 -9.379853 0.000000\n-10.703903 0.000000 0.175461\n0.153260 0.000000 -25.575644\nP H Pt C I N Cl\n4 120 8 40 8 4 8\ndirect\n0.506891 0.657400 0.131295 P\n0.006891 0.342600 0.368705 P\n0.493109 0.342600 0.868705 P\n0.993109 0.657400 0.631295 P\n0.370677 0.576343 0.190938 H\n0.870677 0.423657 0.309062 H\n0.629323 0.423657 0.809062 H\n0.129323 0.576343 0.690938 H\n0.274315 0.998943 0.197363 H\n0.774315 0.001057 0.302637 H\n0.725685 0.001057 0.802637 H\n0.225685 0.998943 0.697363 H\n0.368368 0.918620 0.146101 H\n0.868368 0.081380 0.353899 H\n0.631632 0.081380 0.853899 H\n0.131632 0.918620 0.646101 H\n0.192075 0.975202 0.134735 H\n0.692075 0.024798 0.365265 H\n0.807925 0.024798 0.865265 H\n0.307925 0.975202 0.634735 H\n0.326004 0.881221 0.263072 H\n0.826004 0.118779 0.236928 H\n0.673996 0.118779 0.736928 H\n0.173996 0.881221 0.763072 H\n0.184435 0.791398 0.290171 H\n0.684434 0.208602 0.209829 H\n0.815566 0.208602 0.709829 H\n0.315565 0.791398 0.790171 H\n0.342013 0.713948 0.266909 H\n0.842013 0.286052 0.233091 H\n0.657987 0.286052 0.733091 H\n0.157987 0.713948 0.766909 H\n0.956692 0.823655 0.245499 H\n0.456692 0.176345 0.254501 H\n0.043308 0.176345 0.754501 H\n0.543308 0.823655 0.745499 H\n0.053804 0.963535 0.232382 H\n0.553804 0.036465 0.267618 H\n0.946196 0.036465 0.767618 H\n0.446196 0.963535 0.732382 H\n0.941842 0.894967 0.182790 H\n0.441842 0.105033 0.317210 H\n0.058158 0.105033 0.817210 H\n0.558158 0.894967 0.682790 H\n0.232694 0.348186 0.032895 H\n0.732694 0.651814 0.467105 H\n0.767306 0.651814 0.967105 H\n0.267306 0.348186 0.532895 H\n0.235939 0.511512 0.020021 H\n0.735939 0.488488 0.479979 H\n0.764061 0.488488 0.979979 H\n0.264061 0.511512 0.520021 H\n0.385763 0.438185 0.050880 H\n0.885763 0.561815 0.449120 H\n0.614237 0.561815 0.949120 H\n0.114237 0.438185 0.550880 H\n0.056539 0.274300 0.082884 H\n0.556539 0.725700 0.417116 H\n0.943461 0.725700 0.917116 H\n0.443461 0.274300 0.582884 H\n0.941288 0.355735 0.127869 H\n0.441288 0.644265 0.372131 H\n0.058712 0.644265 0.872131 H\n0.558712 0.355735 0.627869 H\n0.962817 0.410303 0.062238 H\n0.462817 0.589697 0.437762 H\n0.037183 0.589697 0.937762 H\n0.537183 0.410303 0.562238 H\n0.281692 0.247921 0.119361 H\n0.781692 0.752079 0.380638 H\n0.718308 0.752079 0.880638 H\n0.218308 0.247921 0.619362 H\n0.382686 0.349034 0.162501 H\n0.882686 0.650966 0.337499 H\n0.617314 0.650966 0.837499 H\n0.117314 0.349034 0.662501 H\n0.212464 0.290989 0.182418 H\n0.712464 0.709011 0.317582 H\n0.787536 0.709011 0.817582 H\n0.287536 0.290989 0.682418 H\n0.622800 0.710482 0.211830 H\n0.122800 0.289518 0.288170 H\n0.377200 0.289518 0.788170 H\n0.877200 0.710482 0.711830 H\n0.720405 0.764834 0.156923 H\n0.220405 0.235166 0.343077 H\n0.279595 0.235166 0.843077 H\n0.779595 0.764834 0.656923 H\n0.564544 0.848431 0.179115 H\n0.064544 0.151569 0.320885 H\n0.435456 0.151569 0.820885 H\n0.935456 0.848431 0.679115 H\n0.396495 0.692119 0.048623 H\n0.896495 0.307881 0.451377 H\n0.603505 0.307881 0.951377 H\n0.103505 0.692119 0.548623 H\n0.459149 0.834930 0.077621 H\n0.959149 0.165070 0.422379 H\n0.540851 0.165070 0.922379 H\n0.040851 0.834930 0.577621 H\n0.582907 0.730217 0.047276 H\n0.082907 0.269784 0.452724 H\n0.417093 0.269784 0.952724 H\n0.917093 0.730217 0.547276 H\n0.633060 0.474396 0.156447 H\n0.133060 0.525604 0.343553 H\n0.366940 0.525604 0.843553 H\n0.866940 0.474396 0.656447 H\n0.576757 0.461196 0.089407 H\n0.076757 0.538804 0.410593 H\n0.423243 0.538804 0.910593 H\n0.923243 0.461196 0.589407 H\n0.726367 0.557814 0.107348 H\n0.226367 0.442186 0.392652 H\n0.273633 0.442186 0.892652 H\n0.773633 0.557814 0.607348 H\n0.851524 0.146951 0.028083 H\n0.351524 0.853049 0.471917 H\n0.148476 0.853049 0.971917 H\n0.648476 0.146951 0.528083 H\n0.875760 0.017902 0.071951 H\n0.375760 0.982098 0.428049 H\n0.124240 0.982098 0.928049 H\n0.624240 0.017902 0.571951 H\n0.178524 0.766218 0.187090 Pt\n0.678524 0.233782 0.312910 Pt\n0.821476 0.233782 0.812910 Pt\n0.321476 0.766218 0.687090 Pt\n0.180096 0.481465 0.120014 Pt\n0.680096 0.518535 0.379986 Pt\n0.819904 0.518535 0.879986 Pt\n0.319904 0.481465 0.620014 Pt\n0.263261 0.934046 0.163704 C\n0.763261 0.065954 0.336296 C\n0.736739 0.065954 0.836296 C\n0.236739 0.934046 0.663704 C\n0.268533 0.791972 0.260296 C\n0.768533 0.208028 0.239704 C\n0.731467 0.208028 0.739704 C\n0.231467 0.791972 0.760296 C\n0.013853 0.875101 0.215354 C\n0.513853 0.124899 0.284646 C\n0.986147 0.124899 0.784646 C\n0.486147 0.875101 0.715354 C\n0.269212 0.440003 0.047615 C\n0.769212 0.559997 0.452385 C\n0.730788 0.559997 0.952385 C\n0.230788 0.440003 0.547615 C\n0.016213 0.366683 0.095382 C\n0.516213 0.633317 0.404618 C\n0.983787 0.633317 0.904618 C\n0.483787 0.366683 0.595382 C\n0.275265 0.323348 0.149135 C\n0.775265 0.676652 0.350865 C\n0.724735 0.676652 0.850865 C\n0.224735 0.323348 0.649135 C\n0.613292 0.756043 0.173965 C\n0.113292 0.243957 0.326035 C\n0.386708 0.243957 0.826035 C\n0.886708 0.756043 0.673965 C\n0.484499 0.736074 0.070384 C\n0.984499 0.263926 0.429616 C\n0.515501 0.263926 0.929616 C\n0.015501 0.736074 0.570384 C\n0.621015 0.524058 0.119579 C\n0.121015 0.475942 0.380421 C\n0.378985 0.475942 0.880421 C\n0.878985 0.524058 0.619579 C\n0.803506 0.063785 0.044874 C\n0.303506 0.936215 0.455126 C\n0.196494 0.936215 0.955126 C\n0.696494 0.063785 0.544874 C\n0.055892 0.709967 0.086848 I\n0.555892 0.290033 0.413152 I\n0.944108 0.290033 0.913152 I\n0.444108 0.709967 0.586848 I\n0.054152 0.538788 0.218773 I\n0.554152 0.461212 0.281227 I\n0.945848 0.461212 0.781227 I\n0.445848 0.538788 0.718773 I\n0.350546 0.621256 0.156373 N\n0.850546 0.378744 0.343627 N\n0.649454 0.378744 0.843627 N\n0.149454 0.621256 0.656373 N\n0.648365 0.110428 0.080235 Cl\n0.148365 0.889572 0.419765 Cl\n0.351635 0.889572 0.919765 Cl\n0.851635 0.110428 0.580235 Cl\n0.764772 0.956782 0.992762 Cl\n0.264772 0.043218 0.507238 Cl\n0.235228 0.043218 0.007238 Cl\n0.735228 0.956782 0.492762 Cl\n",
"nsites": 192,
"nelements": 7,
"elements": [
"P",
"H",
"Pt",
"C",
"I",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-I-N-P-Pt",
"density": 2.3546584026874933,
"density_atomic": 0.07477890751518702,
"volume": 2567.56893594636,
"volume_molar": 8.053261220454377,
"formula_full": "P4 H120 Pt8 C40 I8 N4 Cl8",
"formula_reduced": "PH30Pt2C10I2NCl2",
"formula_anonymous": "ABC2D2E2F10G30",
"energy": -945.1811690000002,
"energy_per_atom": -4.922818588541667,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -935.793169,
"band_gap": 3.1727,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025631,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.063000Z",
"spacegroup": 14
}
]
}