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{
"id": "mp-601200",
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"structure_string": "P4 H60 C72 I4 N4 Cl8\n1.0\n8.835566 0.000000 0.000000\n0.000000 14.402952 0.000000\n0.000000 0.000000 15.479402\nP H C I N Cl\n4 60 72 4 4 8\ndirect\n0.831806 0.321114 0.578888 P\n0.331806 0.678886 0.421112 P\n0.331806 0.821114 0.921112 P\n0.831806 0.178886 0.078888 P\n0.228466 0.869858 0.443096 H\n0.652625 0.766795 0.886535 H\n0.912684 0.519799 0.602497 H\n0.975282 0.138121 0.385521 H\n0.652625 0.733205 0.386535 H\n0.702102 0.482671 0.493983 H\n0.280310 0.114081 0.618139 H\n0.780310 0.885919 0.381861 H\n0.858910 0.522922 0.062442 H\n0.634116 0.468575 0.907156 H\n0.412684 0.480201 0.397503 H\n0.475282 0.638121 0.114479 H\n0.912684 0.980201 0.102497 H\n0.475282 0.861879 0.614479 H\n0.390565 0.771182 0.741148 H\n0.152625 0.233205 0.113465 H\n0.997113 0.609030 0.729849 H\n0.228466 0.630142 0.943096 H\n0.280310 0.385919 0.118139 H\n0.497113 0.109030 0.770151 H\n0.202102 0.517329 0.506017 H\n0.358910 0.477078 0.937558 H\n0.975282 0.361879 0.885521 H\n0.768288 0.567723 0.359971 H\n0.268288 0.432277 0.640029 H\n0.983016 0.515784 0.269094 H\n0.029153 0.530967 0.871634 H\n0.890565 0.228818 0.258852 H\n0.983016 0.984216 0.769094 H\n0.633920 0.623087 0.687164 H\n0.858910 0.977078 0.562442 H\n0.497113 0.390970 0.270151 H\n0.768288 0.932277 0.859971 H\n0.529153 0.030967 0.628366 H\n0.997113 0.890970 0.229849 H\n0.358910 0.022922 0.437558 H\n0.570604 0.708667 0.554049 H\n0.202102 0.982671 0.006017 H\n0.070604 0.291333 0.445951 H\n0.134116 0.531425 0.092844 H\n0.529153 0.469033 0.128366 H\n0.133920 0.123087 0.812836 H\n0.890565 0.271182 0.758852 H\n0.483016 0.015784 0.230906 H\n0.780310 0.614081 0.881861 H\n0.728466 0.369858 0.056904 H\n0.634116 0.031425 0.407156 H\n0.702102 0.017329 0.993983 H\n0.633920 0.876913 0.187164 H\n0.412684 0.019799 0.897503 H\n0.570604 0.791333 0.054049 H\n0.728466 0.130142 0.556904 H\n0.390565 0.728818 0.241148 H\n0.483016 0.484216 0.730906 H\n0.070604 0.208667 0.945951 H\n0.134116 0.968575 0.592844 H\n0.029153 0.969033 0.371634 H\n0.268288 0.067723 0.140029 H\n0.133920 0.376913 0.312836 H\n0.152625 0.266795 0.613465 H\n0.297025 0.540614 0.545383 C\n0.460762 0.896259 0.676483 C\n0.039331 0.099812 0.852557 C\n0.454866 0.522221 0.672208 C\n0.413396 0.845143 0.748036 C\n0.003311 0.351782 0.428077 C\n0.797025 0.040614 0.954617 C\n0.077766 0.464014 0.090300 C\n0.003311 0.148218 0.928077 C\n0.086853 0.203941 0.602041 C\n0.973370 0.535025 0.735978 C\n0.491377 0.991113 0.684280 C\n0.925399 0.484321 0.664174 C\n0.503311 0.648218 0.571923 C\n0.577766 0.964014 0.409700 C\n0.430657 0.709408 0.915332 C\n0.849547 0.373048 0.070278 C\n0.954866 0.477779 0.327792 C\n0.086853 0.296059 0.102041 C\n0.333863 0.007105 0.120777 C\n0.922478 0.040932 0.573012 C\n0.913396 0.345143 0.751964 C\n0.895947 0.111259 0.171359 C\n0.881353 0.380920 0.479695 C\n0.973370 0.964975 0.235978 C\n0.425399 0.984321 0.835826 C\n0.849547 0.126952 0.570278 C\n0.954866 0.022221 0.827792 C\n0.430657 0.790592 0.415332 C\n0.454866 0.977779 0.172208 C\n0.960762 0.396259 0.823517 C\n0.381353 0.880920 0.020305 C\n0.586853 0.703941 0.897959 C\n0.539331 0.599812 0.647443 C\n0.659399 0.617783 0.895392 C\n0.913396 0.154857 0.251964 C\n0.922478 0.459068 0.073012 C\n0.473370 0.464975 0.264022 C\n0.960762 0.103741 0.323517 C\n0.991377 0.008887 0.315720 C\n0.425399 0.515679 0.335826 C\n0.159399 0.117783 0.604608 C\n0.925399 0.015679 0.164174 C\n0.159399 0.382217 0.104608 C\n0.586853 0.796059 0.397959 C\n0.930657 0.290592 0.084668 C\n0.349547 0.626952 0.929722 C\n0.991377 0.491113 0.815720 C\n0.577766 0.535986 0.909700 C\n0.077766 0.035986 0.590300 C\n0.381353 0.619080 0.520305 C\n0.659399 0.882217 0.395392 C\n0.473370 0.035025 0.764022 C\n0.395947 0.611259 0.328641 C\n0.833863 0.507105 0.379223 C\n0.833863 0.992895 0.879223 C\n0.422478 0.959068 0.426988 C\n0.460762 0.603741 0.176483 C\n0.797025 0.459386 0.454617 C\n0.881353 0.119080 0.979695 C\n0.349547 0.873048 0.429722 C\n0.895947 0.388741 0.671359 C\n0.503311 0.851782 0.071923 C\n0.422478 0.540932 0.926988 C\n0.539331 0.900188 0.147443 C\n0.491377 0.508887 0.184280 C\n0.413396 0.654857 0.248036 C\n0.039331 0.400188 0.352557 C\n0.333863 0.492895 0.620777 C\n0.395947 0.888741 0.828641 C\n0.930657 0.209408 0.584668 C\n0.297025 0.959386 0.045383 C\n0.000816 0.762389 0.040861 I\n0.000816 0.737611 0.540861 I\n0.500816 0.237611 0.959139 I\n0.500816 0.262389 0.459139 I\n0.644112 0.184073 0.076109 N\n0.144112 0.815927 0.923891 N\n0.144112 0.684073 0.423891 N\n0.644112 0.315927 0.576109 N\n0.061182 0.718166 0.326743 Cl\n0.561182 0.218166 0.173257 Cl\n0.327929 0.293831 0.837822 Cl\n0.061182 0.781834 0.826743 Cl\n0.327929 0.206169 0.337822 Cl\n0.827929 0.793831 0.662178 Cl\n0.827929 0.706169 0.162178 Cl\n0.561182 0.281834 0.673257 Cl\n",
"nsites": 152,
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"elements": [
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],
"chemical_system": "C-Cl-H-I-N-P",
"density": 1.5986058114671413,
"density_atomic": 0.07716200789831716,
"volume": 1969.8813462747512,
"volume_molar": 7.804541281424246,
"formula_full": "P4 H60 C72 I4 N4 Cl8",
"formula_reduced": "PH15C18INCl2",
"formula_anonymous": "ABCD2E15F18",
"energy": -950.34515549,
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"updated_at": "2021-11-28T01:37:36.613000Z",
"spacegroup": 33
},
{
"id": "mp-604583",
"created_at": "2022-09-04T14:42:15.347504Z",
"structure_string": "Rb8 H40 C56 S8 O40\n1.0\n7.235979 0.000000 0.000000\n0.000000 10.539015 0.000000\n0.000000 0.000000 25.933097\nRb H C S O\n8 40 56 8 40\ndirect\n0.187363 0.877338 0.472731 Rb\n0.312637 0.377338 0.527269 Rb\n0.812637 0.622662 0.972731 Rb\n0.312637 0.877338 0.972731 Rb\n0.812637 0.122662 0.527269 Rb\n0.187363 0.377338 0.027269 Rb\n0.687363 0.622662 0.472731 Rb\n0.687363 0.122662 0.027269 Rb\n0.869491 0.757541 0.252460 H\n0.987912 0.671110 0.610973 H\n0.411774 0.434635 0.768195 H\n0.688883 0.763920 0.333940 H\n0.378562 0.114561 0.792295 H\n0.588226 0.565365 0.231805 H\n0.411774 0.934635 0.731805 H\n0.088226 0.434635 0.268195 H\n0.487912 0.328890 0.889027 H\n0.130509 0.742459 0.752460 H\n0.369491 0.742459 0.252460 H\n0.987912 0.171110 0.889027 H\n0.369491 0.242459 0.247540 H\n0.088226 0.934635 0.231805 H\n0.621438 0.385439 0.292295 H\n0.311117 0.736080 0.833940 H\n0.487912 0.828890 0.610973 H\n0.311117 0.236080 0.666060 H\n0.911774 0.065365 0.768195 H\n0.878562 0.885439 0.707705 H\n0.911774 0.565365 0.731805 H\n0.512088 0.171110 0.389027 H\n0.878562 0.385439 0.792295 H\n0.121438 0.114561 0.292295 H\n0.130509 0.242459 0.747540 H\n0.630509 0.257541 0.747540 H\n0.188883 0.736080 0.333940 H\n0.811117 0.263920 0.666060 H\n0.588226 0.065365 0.268195 H\n0.869491 0.257541 0.247540 H\n0.630509 0.757541 0.752460 H\n0.012088 0.328890 0.389027 H\n0.811117 0.763920 0.833940 H\n0.688883 0.263920 0.166060 H\n0.188883 0.236080 0.166060 H\n0.621438 0.885439 0.207705 H\n0.012088 0.828890 0.110973 H\n0.378562 0.614561 0.707705 H\n0.512088 0.671110 0.110973 H\n0.121438 0.614561 0.207705 H\n0.113488 0.162960 0.720930 C\n0.427958 0.458218 0.348183 C\n0.025634 0.353214 0.885529 C\n0.508063 0.064206 0.232552 C\n0.974366 0.646786 0.114471 C\n0.785346 0.340187 0.175110 C\n0.285346 0.159813 0.175110 C\n0.386512 0.162960 0.220930 C\n0.214654 0.159813 0.675110 C\n0.473439 0.537569 0.698443 C\n0.194323 0.558889 0.859512 C\n0.113488 0.662960 0.779070 C\n0.572042 0.041782 0.848183 C\n0.427958 0.958218 0.151817 C\n0.474366 0.853214 0.114471 C\n0.974366 0.146786 0.385529 C\n0.973439 0.462431 0.801557 C\n0.491937 0.435794 0.732552 C\n0.474366 0.353214 0.385529 C\n0.613488 0.837040 0.779070 C\n0.526561 0.962431 0.198443 C\n0.508063 0.564206 0.267448 C\n0.008063 0.935794 0.267448 C\n0.072042 0.958218 0.651817 C\n0.714654 0.840187 0.824890 C\n0.991937 0.564206 0.767448 C\n0.886512 0.837040 0.279070 C\n0.008063 0.435794 0.232552 C\n0.025634 0.853214 0.614471 C\n0.526561 0.462431 0.301557 C\n0.026561 0.537569 0.198443 C\n0.694323 0.941111 0.859512 C\n0.694323 0.441111 0.640488 C\n0.525634 0.646786 0.614471 C\n0.805677 0.941111 0.359512 C\n0.305677 0.058889 0.140488 C\n0.072042 0.458218 0.848183 C\n0.026561 0.037569 0.301557 C\n0.613488 0.337040 0.720930 C\n0.214654 0.659813 0.824890 C\n0.785346 0.840187 0.324890 C\n0.714654 0.340187 0.675110 C\n0.927958 0.541782 0.151817 C\n0.473439 0.037569 0.801557 C\n0.572042 0.541782 0.651817 C\n0.194323 0.058889 0.640488 C\n0.973439 0.962431 0.698443 C\n0.491937 0.935794 0.767448 C\n0.386512 0.662960 0.279070 C\n0.991937 0.064206 0.732552 C\n0.305677 0.558889 0.359512 C\n0.805677 0.441111 0.140488 C\n0.525634 0.146786 0.885529 C\n0.886512 0.337040 0.220930 C\n0.285346 0.659813 0.324890 C\n0.927958 0.041782 0.348183 C\n0.165920 0.563698 0.417186 S\n0.334080 0.563698 0.917186 S\n0.665920 0.436302 0.082814 S\n0.334080 0.063698 0.582814 S\n0.834080 0.936302 0.917186 S\n0.165920 0.063698 0.082814 S\n0.665920 0.936302 0.417186 S\n0.834080 0.436302 0.582814 S\n0.985209 0.347455 0.593192 O\n0.537885 0.261714 0.864222 O\n0.472521 0.126486 0.929777 O\n0.972521 0.873514 0.570223 O\n0.527479 0.373514 0.429777 O\n0.400334 0.932262 0.573907 O\n0.286166 0.105492 0.040498 O\n0.485209 0.652545 0.906808 O\n0.286166 0.605492 0.459502 O\n0.599666 0.067738 0.426093 O\n0.514791 0.347455 0.093192 O\n0.713834 0.894508 0.959502 O\n0.027479 0.626486 0.070223 O\n0.514791 0.847455 0.406808 O\n0.962115 0.261714 0.364222 O\n0.027479 0.126486 0.429777 O\n0.462115 0.238286 0.364222 O\n0.713834 0.394508 0.540498 O\n0.786166 0.894508 0.459502 O\n0.014791 0.152545 0.093192 O\n0.985209 0.847455 0.906808 O\n0.099666 0.932262 0.073907 O\n0.213834 0.105492 0.540498 O\n0.527479 0.873514 0.070223 O\n0.537885 0.761714 0.635778 O\n0.037885 0.238286 0.864222 O\n0.900334 0.067738 0.926093 O\n0.786166 0.394508 0.040498 O\n0.037885 0.738286 0.635778 O\n0.485209 0.152545 0.593192 O\n0.462115 0.738286 0.135778 O\n0.014791 0.652545 0.406808 O\n0.962115 0.761714 0.135778 O\n0.472521 0.626486 0.570223 O\n0.900334 0.567738 0.573907 O\n0.400334 0.432262 0.926093 O\n0.599666 0.567738 0.073907 O\n0.213834 0.605492 0.959502 O\n0.099666 0.432262 0.426093 O\n0.972521 0.373514 0.929777 O\n",
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"elements": [
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],
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"formula_full": "Rb8 H40 C56 S8 O40",
"formula_reduced": "RbH5C7SO5",
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"energy": -1015.19261816,
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"updated_at": "2021-11-28T01:35:44.114000Z",
"spacegroup": 61
},
{
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"created_at": "2022-09-04T14:42:12.490112Z",
"structure_string": "Ti8 Si40 O104\n1.0\n0.013032 -0.000000 -15.066876\n-10.042256 -10.743516 3.936797\n-10.042256 10.743516 3.936797\nTi Si O\n8 40 104\ndirect\n0.500000 0.500000 0.000000 Ti\n-0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n-0.000000 0.000000 0.000000 Ti\n0.484968 0.744863 0.995132 Ti\n0.015032 0.004868 0.255137 Ti\n0.515032 0.255137 0.004868 Ti\n0.984968 0.995132 0.744863 Ti\n0.250000 0.814182 0.185818 Si\n0.750000 0.185818 0.814182 Si\n0.385284 0.700191 0.773396 Si\n0.114716 0.226604 0.299809 Si\n0.614716 0.299809 0.226604 Si\n0.885284 0.773396 0.700191 Si\n0.392758 0.993071 0.778088 Si\n0.107242 0.221912 0.006929 Si\n0.607242 0.006929 0.221912 Si\n0.892758 0.778088 0.993071 Si\n0.393340 0.701924 0.173079 Si\n0.106660 0.826921 0.298076 Si\n0.606660 0.298076 0.826921 Si\n0.893340 0.173079 0.701924 Si\n0.400592 0.499215 0.174953 Si\n0.099408 0.825047 0.500785 Si\n0.599408 0.500785 0.825047 Si\n0.900592 0.174953 0.499215 Si\n0.592389 0.797854 0.824704 Si\n0.907611 0.175296 0.202146 Si\n0.407611 0.202146 0.175296 Si\n0.092389 0.824704 0.797854 Si\n0.599690 0.003454 0.826825 Si\n0.900310 0.173175 0.996546 Si\n0.400310 0.996546 0.173175 Si\n0.099690 0.826825 0.003454 Si\n0.600114 0.801226 0.219400 Si\n0.899886 0.780600 0.198774 Si\n0.399886 0.198774 0.780600 Si\n0.100114 0.219400 0.801226 Si\n0.607872 0.504139 0.224148 Si\n0.892128 0.775852 0.495861 Si\n0.392128 0.495861 0.775852 Si\n0.107872 0.224148 0.504139 Si\n0.740391 0.689043 0.811722 Si\n0.759609 0.188278 0.310957 Si\n0.259609 0.310957 0.188278 Si\n0.240391 0.811722 0.689043 Si\n0.750000 0.692629 0.307371 Si\n0.250000 0.307371 0.692629 Si\n0.299974 0.735355 0.707232 O\n0.200026 0.292768 0.264645 O\n0.700026 0.264645 0.292768 O\n0.799974 0.707232 0.735355 O\n0.391950 0.721066 0.880836 O\n0.108050 0.119164 0.278934 O\n0.608050 0.278934 0.119164 O\n0.891950 0.880836 0.721066 O\n0.487225 0.753694 0.754311 O\n0.012775 0.245689 0.246306 O\n0.512775 0.246306 0.245689 O\n0.987225 0.754311 0.753694 O\n0.363911 0.590940 0.750220 O\n0.136089 0.249780 0.409060 O\n0.636089 0.409060 0.249780 O\n0.863911 0.750220 0.590940 O\n0.311683 0.913795 0.709785 O\n0.188317 0.290215 0.086205 O\n0.688317 0.086205 0.290215 O\n0.811683 0.709785 0.913795 O\n0.400570 0.971531 0.884963 O\n0.099430 0.115037 0.028469 O\n0.599430 0.028469 0.115037 O\n0.900570 0.884963 0.971531 O\n0.495592 0.999700 0.757354 O\n0.004408 0.242646 0.000300 O\n0.504408 0.000300 0.242646 O\n0.995592 0.757354 0.999700 O\n0.396428 0.714219 0.066863 O\n0.103572 0.933137 0.285781 O\n0.603572 0.285781 0.933137 O\n0.896428 0.066863 0.714219 O\n0.495073 0.872746 0.014847 O\n0.004927 0.985153 0.127254 O\n0.504927 0.127254 0.985153 O\n0.995073 0.014847 0.872746 O\n0.502596 0.625525 0.984836 O\n0.997404 0.015164 0.374475 O\n0.497404 0.374475 0.015164 O\n0.002596 0.984836 0.625525 O\n0.405561 0.488482 0.069216 O\n0.094439 0.930784 0.511518 O\n0.594439 0.511518 0.930784 O\n0.905561 0.069216 0.488482 O\n0.373557 0.593847 0.191011 O\n0.126443 0.808989 0.406153 O\n0.626443 0.406153 0.808989 O\n0.873557 0.191011 0.593847 O\n0.505000 0.500479 0.243644 O\n0.995000 0.756356 0.499521 O\n0.495000 0.499521 0.756356 O\n0.005000 0.243644 0.500479 O\n0.320776 0.916550 0.201792 O\n0.179224 0.798208 0.083450 O\n0.679224 0.083450 0.798208 O\n0.820776 0.201792 0.916550 O\n0.310172 0.738572 0.197850 O\n0.189828 0.802150 0.261428 O\n0.689828 0.261428 0.802150 O\n0.810172 0.197850 0.738572 O\n0.588043 0.781103 0.930338 O\n0.911957 0.069662 0.218897 O\n0.411957 0.218897 0.069662 O\n0.088043 0.930338 0.781103 O\n0.592367 0.777010 0.111891 O\n0.907633 0.888109 0.222990 O\n0.407633 0.222990 0.888109 O\n0.092367 0.111891 0.777010 O\n0.596533 0.017872 0.932454 O\n0.903467 0.067546 0.982128 O\n0.403467 0.982128 0.067546 O\n0.096533 0.932454 0.017872 O\n0.600436 0.521431 0.116035 O\n0.899564 0.883965 0.478569 O\n0.399564 0.478569 0.883965 O\n0.100436 0.116035 0.521431 O\n0.626399 0.907555 0.816180 O\n0.873601 0.183820 0.092445 O\n0.373601 0.092445 0.183820 O\n0.126399 0.816180 0.907555 O\n0.668571 0.754185 0.795641 O\n0.831429 0.204359 0.245815 O\n0.331429 0.245815 0.204359 O\n0.168571 0.795641 0.754185 O\n0.496478 0.759309 0.239904 O\n0.003522 0.760096 0.240691 O\n0.503522 0.240691 0.760096 O\n0.996478 0.239904 0.759309 O\n0.635149 0.910995 0.242332 O\n0.864851 0.757668 0.089005 O\n0.364851 0.089005 0.757668 O\n0.135149 0.242332 0.910995 O\n0.677918 0.757548 0.285795 O\n0.822082 0.714205 0.242452 O\n0.322082 0.242452 0.714205 O\n0.177918 0.285795 0.757548 O\n0.690670 0.585997 0.288791 O\n0.809330 0.711209 0.414003 O\n0.309330 0.414003 0.711209 O\n0.190670 0.288791 0.585997 O\n0.680574 0.582732 0.800468 O\n0.819426 0.199532 0.417268 O\n0.319426 0.417268 0.199532 O\n0.180574 0.800468 0.582732 O\n",
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"nelements": 3,
"elements": [
"Ti",
"Si",
"O"
],
"chemical_system": "O-Si-Ti",
"density": 1.6198131975897074,
"density_atomic": 0.046769199824035705,
"volume": 3250.0021503870994,
"volume_molar": 12.876296328903816,
"formula_full": "Ti8 Si40 O104",
"formula_reduced": "TiSi5O13",
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"updated_at": "2021-11-28T01:35:39.971000Z",
"spacegroup": 15
},
{
"id": "mp-1203956",
"created_at": "2022-09-04T14:42:17.974894Z",
"structure_string": "Mn4 Sn4 H64 C24 S12 O44\n1.0\n10.052437 0.000000 0.000000\n0.000000 10.836910 0.000000\n-1.789229 0.000000 16.087479\nMn Sn H C S O\n4 4 64 24 12 44\ndirect\n0.899311 0.727938 0.801637 Mn\n0.100689 0.227938 0.698363 Mn\n0.100689 0.272062 0.198363 Mn\n0.899311 0.772062 0.301637 Mn\n0.314248 0.748453 0.582334 Sn\n0.685752 0.248453 0.917666 Sn\n0.685752 0.251547 0.417666 Sn\n0.314248 0.751547 0.082334 Sn\n0.807626 0.974449 0.822641 H\n0.192374 0.474449 0.677359 H\n0.192374 0.025551 0.177359 H\n0.807626 0.525551 0.322641 H\n0.964518 0.963252 0.850606 H\n0.035482 0.463252 0.649394 H\n0.035482 0.036748 0.149394 H\n0.964518 0.536748 0.350606 H\n0.009734 0.772095 0.962369 H\n0.990266 0.272095 0.537631 H\n0.990266 0.227905 0.037631 H\n0.009734 0.727905 0.462369 H\n0.901773 0.666876 0.976961 H\n0.098227 0.166876 0.523039 H\n0.098227 0.333124 0.023039 H\n0.901773 0.833124 0.476961 H\n0.645422 0.668923 0.861064 H\n0.354578 0.168923 0.638936 H\n0.354578 0.331077 0.138936 H\n0.645422 0.831077 0.361064 H\n0.611950 0.729395 0.772601 H\n0.388050 0.229395 0.727399 H\n0.388050 0.270605 0.227399 H\n0.611950 0.770605 0.272601 H\n0.016863 0.494608 0.780903 H\n0.983137 0.994608 0.719097 H\n0.983137 0.505392 0.219097 H\n0.016863 0.005392 0.280903 H\n0.944649 0.487646 0.863788 H\n0.055351 0.987646 0.636212 H\n0.055351 0.512354 0.136212 H\n0.944649 0.012354 0.363788 H\n0.856183 0.656091 0.632919 H\n0.143817 0.156091 0.867081 H\n0.143817 0.343909 0.367081 H\n0.856183 0.843909 0.132919 H\n0.829984 0.800850 0.629803 H\n0.170016 0.300850 0.870197 H\n0.170016 0.199150 0.370197 H\n0.829984 0.699150 0.129803 H\n0.389938 0.005445 0.405912 H\n0.610062 0.505445 0.094088 H\n0.610062 0.994555 0.594088 H\n0.389938 0.494555 0.905912 H\n0.283503 0.948074 0.776814 H\n0.716497 0.448074 0.723186 H\n0.716497 0.051926 0.223186 H\n0.283503 0.551926 0.276814 H\n0.354191 0.817262 0.831081 H\n0.645809 0.317262 0.668919 H\n0.645809 0.182738 0.168919 H\n0.354191 0.682738 0.331081 H\n0.267637 0.376039 0.520473 H\n0.732363 0.876039 0.979527 H\n0.732363 0.623961 0.479527 H\n0.267637 0.123961 0.020473 H\n0.373324 0.470191 0.465647 H\n0.626676 0.970191 0.034353 H\n0.626676 0.529809 0.534353 H\n0.373324 0.029809 0.965647 H\n0.274435 0.889456 0.366309 H\n0.725565 0.389456 0.133691 H\n0.725565 0.110544 0.633691 H\n0.274435 0.610544 0.866309 H\n0.314855 0.851842 0.769311 C\n0.685145 0.351842 0.730689 C\n0.685145 0.148158 0.230689 C\n0.314855 0.648158 0.269311 C\n0.186975 0.781297 0.741025 C\n0.813025 0.281297 0.758975 C\n0.813025 0.218703 0.258975 C\n0.186975 0.718703 0.241025 C\n0.299366 0.471479 0.511125 C\n0.700634 0.971479 0.988875 C\n0.700634 0.528521 0.488875 C\n0.299366 0.028521 0.011125 C\n0.177015 0.541814 0.472001 C\n0.822985 0.041814 0.027999 C\n0.822985 0.458186 0.527999 C\n0.177015 0.958186 0.972001 C\n0.330822 0.926226 0.423128 C\n0.669178 0.426226 0.076872 C\n0.669178 0.073774 0.576872 C\n0.330822 0.573774 0.923128 C\n0.225870 0.974484 0.476021 C\n0.774130 0.474484 0.023979 C\n0.774130 0.025516 0.523979 C\n0.225870 0.525516 0.976021 C\n0.447995 0.848730 0.701917 S\n0.552005 0.348730 0.798083 S\n0.552005 0.151270 0.298083 S\n0.447995 0.651270 0.201917 S\n0.377987 0.529525 0.610164 S\n0.622013 0.029525 0.889836 S\n0.622013 0.470475 0.389836 S\n0.377987 0.970475 0.110164 S\n0.447551 0.809978 0.468437 S\n0.552449 0.309978 0.031563 S\n0.552449 0.190022 0.531563 S\n0.447551 0.690022 0.968437 S\n0.160572 0.742436 0.665822 O\n0.839428 0.242436 0.834178 O\n0.839428 0.257564 0.334178 O\n0.160572 0.757564 0.165822 O\n0.108187 0.765462 0.795387 O\n0.891813 0.265462 0.704613 O\n0.891813 0.234538 0.204613 O\n0.108187 0.734538 0.295387 O\n0.155872 0.653046 0.496662 O\n0.844128 0.153046 0.003338 O\n0.844128 0.346954 0.503338 O\n0.155872 0.846954 0.996662 O\n0.102217 0.488127 0.415771 O\n0.897783 0.988127 0.084229 O\n0.897783 0.511873 0.584229 O\n0.102217 0.011873 0.915771 O\n0.198789 0.914435 0.541117 O\n0.801211 0.414435 0.958883 O\n0.801211 0.085565 0.458883 O\n0.198789 0.585565 0.041117 O\n0.165367 0.072296 0.452391 O\n0.834633 0.572296 0.047609 O\n0.834633 0.927704 0.547609 O\n0.165367 0.427704 0.952391 O\n0.891471 0.937313 0.806539 O\n0.108529 0.437313 0.693461 O\n0.108529 0.062687 0.193461 O\n0.891471 0.562687 0.306539 O\n0.925064 0.732654 0.937951 O\n0.074936 0.232654 0.562049 O\n0.074936 0.267346 0.062049 O\n0.925064 0.767346 0.437951 O\n0.684752 0.691718 0.810772 O\n0.315248 0.191718 0.689228 O\n0.315248 0.308282 0.189228 O\n0.684752 0.808282 0.310772 O\n0.942901 0.527989 0.809597 O\n0.057099 0.027989 0.690403 O\n0.057099 0.472011 0.190403 O\n0.942901 0.972011 0.309597 O\n0.831529 0.727881 0.666315 O\n0.168471 0.227881 0.833685 O\n0.168471 0.272119 0.333685 O\n0.831529 0.772119 0.166315 O\n",
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"elements": [
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"Sn",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-H-Mn-O-S-Sn",
"density": 2.0239885040995644,
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"volume_molar": 6.943399183472383,
"formula_full": "Mn4 Sn4 H64 C24 S12 O44",
"formula_reduced": "MnSnH16C6S3O11",
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"energy": -917.25923379,
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"updated_at": "2021-11-28T01:35:33.549000Z",
"spacegroup": 14
},
{
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"created_at": "2022-09-04T14:41:31.178774Z",
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{
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{
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{
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{
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"structure_string": "Na12 Sr16 Al20 F104\n1.0\n10.397712 0.000000 0.000000\n0.000000 10.397712 0.000000\n0.000000 0.000000 18.601856\nNa Sr Al F\n12 16 20 104\ndirect\n0.500000 0.000000 0.245979 Na\n0.500000 0.000000 0.745979 Na\n0.250000 0.250000 0.250000 Na\n0.750000 0.250000 0.750000 Na\n0.000000 0.000000 0.252201 Na\n0.000000 0.500000 0.254021 Na\n0.500000 0.500000 0.247799 Na\n0.250000 0.750000 0.750000 Na\n0.750000 0.750000 0.250000 Na\n0.000000 0.000000 0.747799 Na\n0.000000 0.500000 0.754021 Na\n0.500000 0.500000 0.752201 Na\n0.037437 0.747144 0.944503 Sr\n0.252856 0.037437 0.055497 Sr\n0.537437 0.247144 0.555497 Sr\n0.532047 0.247328 0.924458 Sr\n0.032047 0.747328 0.575542 Sr\n0.247144 0.462563 0.444503 Sr\n0.247328 0.467953 0.075542 Sr\n0.462563 0.752856 0.555497 Sr\n0.467953 0.752672 0.924458 Sr\n0.747144 0.962563 0.055497 Sr\n0.752672 0.532047 0.075542 Sr\n0.752856 0.537437 0.444503 Sr\n0.252672 0.032047 0.424458 Sr\n0.962563 0.252856 0.944503 Sr\n0.747328 0.967953 0.424458 Sr\n0.967953 0.252672 0.575542 Sr\n0.764989 0.005918 0.877630 Al\n0.760303 0.497194 0.884205 Al\n0.739697 0.002806 0.615795 Al\n0.239697 0.502806 0.884205 Al\n0.002806 0.260303 0.384205 Al\n0.250000 0.250000 0.750000 Al\n0.235011 0.994082 0.877630 Al\n0.997194 0.739697 0.384205 Al\n0.994082 0.764989 0.122370 Al\n0.750000 0.750000 0.750000 Al\n0.505918 0.735011 0.377630 Al\n0.260303 0.997194 0.615795 Al\n0.735011 0.494082 0.622370 Al\n0.750000 0.250000 0.250000 Al\n0.250000 0.750000 0.250000 Al\n0.494082 0.264989 0.377630 Al\n0.264989 0.505918 0.622370 Al\n0.502806 0.760303 0.115795 Al\n0.497194 0.239697 0.115795 Al\n0.005918 0.235011 0.122370 Al\n0.093795 0.146171 0.328215 F\n0.797214 0.623715 0.816123 F\n0.090701 0.254259 0.713258 F\n0.872750 0.747177 0.052425 F\n0.200381 0.118582 0.810362 F\n0.590916 0.855261 0.324030 F\n0.353829 0.593795 0.828215 F\n0.136509 0.416869 0.577796 F\n0.376285 0.797214 0.183877 F\n0.254259 0.909299 0.286742 F\n0.416869 0.863491 0.422204 F\n0.636509 0.916869 0.922204 F\n0.252823 0.872750 0.947575 F\n0.110508 0.893094 0.837594 F\n0.074981 0.877840 0.062409 F\n0.622802 0.740424 0.044433 F\n0.409084 0.144739 0.324030 F\n0.926492 0.374189 0.445011 F\n0.855261 0.409084 0.675970 F\n0.618582 0.299619 0.310362 F\n0.387489 0.897834 0.656042 F\n0.881418 0.200381 0.189638 F\n0.897834 0.612511 0.343958 F\n0.425019 0.622160 0.437591 F\n0.877198 0.759576 0.455567 F\n0.123715 0.702786 0.316123 F\n0.590701 0.754259 0.786742 F\n0.602166 0.887489 0.156042 F\n0.759576 0.122802 0.544433 F\n0.377198 0.259576 0.044433 F\n0.372750 0.247177 0.447575 F\n0.623715 0.202786 0.183877 F\n0.090916 0.355261 0.175970 F\n0.700381 0.618582 0.689638 F\n0.627250 0.752823 0.447575 F\n0.612511 0.102166 0.656042 F\n0.893094 0.889492 0.162406 F\n0.646171 0.406205 0.828215 F\n0.122160 0.074981 0.937591 F\n0.406205 0.353829 0.171785 F\n0.086685 0.870448 0.421418 F\n0.106906 0.110508 0.162406 F\n0.863491 0.583131 0.577796 F\n0.240424 0.877198 0.544433 F\n0.389492 0.606906 0.662406 F\n0.413315 0.629552 0.078582 F\n0.853829 0.093795 0.671785 F\n0.586685 0.370448 0.078582 F\n0.127250 0.252823 0.052425 F\n0.247177 0.627250 0.552425 F\n0.625811 0.926492 0.554989 F\n0.574981 0.377840 0.437591 F\n0.644739 0.090916 0.824030 F\n0.118582 0.799619 0.189638 F\n0.925019 0.122160 0.062409 F\n0.909299 0.745741 0.713258 F\n0.297214 0.123715 0.683877 F\n0.112511 0.602166 0.843958 F\n0.122802 0.240424 0.455567 F\n0.870448 0.913315 0.578582 F\n0.259576 0.622802 0.955567 F\n0.129552 0.086685 0.578582 F\n0.606906 0.610508 0.337594 F\n0.702786 0.876285 0.683877 F\n0.622160 0.574981 0.562409 F\n0.393094 0.389492 0.337594 F\n0.876285 0.297214 0.316123 F\n0.874189 0.573508 0.945011 F\n0.740424 0.377198 0.955567 F\n0.426492 0.874189 0.054989 F\n0.889492 0.106906 0.837594 F\n0.583131 0.136509 0.422204 F\n0.146171 0.906205 0.671785 F\n0.102166 0.387489 0.343958 F\n0.381418 0.700381 0.310362 F\n0.906205 0.853829 0.328215 F\n0.377840 0.425019 0.562409 F\n0.409299 0.245741 0.786742 F\n0.745741 0.090701 0.286742 F\n0.202786 0.376285 0.816123 F\n0.144739 0.590916 0.675970 F\n0.916869 0.363491 0.077796 F\n0.370448 0.413315 0.921418 F\n0.073508 0.625811 0.445011 F\n0.573508 0.125811 0.054989 F\n0.887489 0.397834 0.843958 F\n0.754259 0.409299 0.213258 F\n0.877840 0.925019 0.937591 F\n0.909084 0.644739 0.175970 F\n0.752823 0.372750 0.552425 F\n0.747177 0.127250 0.947575 F\n0.299619 0.381418 0.689638 F\n0.363491 0.083131 0.922204 F\n0.125811 0.426492 0.945011 F\n0.083131 0.636509 0.077796 F\n0.397834 0.112511 0.156042 F\n0.610508 0.393094 0.662406 F\n0.799619 0.881418 0.810362 F\n0.629552 0.586685 0.921418 F\n0.355261 0.909084 0.824030 F\n0.913315 0.129552 0.421418 F\n0.593795 0.646171 0.171785 F\n0.245741 0.590701 0.213258 F\n0.374189 0.073508 0.554989 F\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Na",
"Sr",
"Al",
"F"
],
"chemical_system": "Al-F-Na-Sr",
"density": 3.4623362538264115,
"density_atomic": 0.07558084478749727,
"volume": 2011.0915725718924,
"volume_molar": 7.967813507419534,
"formula_full": "Na12 Sr16 Al20 F104",
"formula_reduced": "Na3Sr4Al5F26",
"formula_anonymous": "A3B4C5D26",
"energy": -905.69602511,
"energy_per_atom": -5.958526480986842,
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"formation_energy": null,
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"band_gap": 7.1266,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.776000Z",
"spacegroup": 86
},
{
"id": "mp-1247606",
"created_at": "2022-09-04T14:48:27.406030Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O88\n1.0\n10.871132 -0.033179 -0.070619\n-0.045033 15.621740 -0.001717\n-0.069094 -0.001863 10.846883\nSr Ca Mn Cr O\n4 28 28 4 88\ndirect\n0.002860 0.113477 0.500576 Sr\n0.499572 0.386415 0.999830 Sr\n0.240883 0.387170 0.258604 Sr\n0.232455 0.118697 0.243303 Sr\n0.993958 0.109884 0.007008 Ca\n0.018105 0.628551 0.496861 Ca\n0.016432 0.628796 0.996269 Ca\n0.536653 0.127146 0.483136 Ca\n0.546511 0.126888 0.982278 Ca\n0.521810 0.624973 0.499221 Ca\n0.522888 0.624448 0.997897 Ca\n0.493884 0.392167 0.501372 Ca\n0.494835 0.857189 0.000765 Ca\n0.495174 0.857354 0.501228 Ca\n0.965805 0.387615 0.000746 Ca\n0.964317 0.388387 0.501079 Ca\n0.968844 0.871671 0.007103 Ca\n0.970283 0.873297 0.508919 Ca\n0.233998 0.398300 0.743190 Ca\n0.224266 0.871326 0.254601 Ca\n0.223836 0.870787 0.749737 Ca\n0.740651 0.392877 0.251654 Ca\n0.733554 0.386544 0.750540 Ca\n0.742569 0.861435 0.253439 Ca\n0.741612 0.862443 0.749665 Ca\n0.224689 0.106944 0.733821 Ca\n0.268786 0.630236 0.258500 Ca\n0.269156 0.630109 0.756319 Ca\n0.776532 0.113486 0.248892 Ca\n0.781420 0.121612 0.754443 Ca\n0.772106 0.626105 0.254212 Ca\n0.770786 0.624812 0.756926 Ca\n0.992909 0.992344 0.755736 Mn\n0.002126 0.503918 0.249886 Mn\n0.000432 0.503091 0.749123 Mn\n0.507912 0.983220 0.232508 Mn\n0.508944 0.984298 0.735369 Mn\n0.500074 0.506857 0.251366 Mn\n0.496948 0.505434 0.750720 Mn\n0.245364 0.993456 0.509559 Mn\n0.248982 0.512160 0.004499 Mn\n0.248786 0.507733 0.503380 Mn\n0.745180 0.996330 0.995397 Mn\n0.742275 0.998168 0.497484 Mn\n0.751146 0.504753 0.001801 Mn\n0.748380 0.504779 0.503044 Mn\n0.264299 0.241968 0.470839 Mn\n0.250812 0.753412 0.004759 Mn\n0.251258 0.752042 0.504605 Mn\n0.757484 0.249728 0.004562 Mn\n0.747927 0.251811 0.505790 Mn\n0.750641 0.747268 0.001204 Mn\n0.750477 0.746723 0.502064 Mn\n0.992428 0.255759 0.760073 Mn\n0.002281 0.749607 0.251767 Mn\n0.001764 0.748685 0.750777 Mn\n0.528046 0.257691 0.258399 Mn\n0.514794 0.254161 0.749170 Mn\n0.500271 0.746658 0.253485 Mn\n0.500361 0.746465 0.754141 Mn\n0.992390 0.992318 0.253766 Cr\n0.235141 0.990887 0.009613 Cr\n0.261280 0.234004 0.935746 Cr\n0.979878 0.255003 0.269627 Cr\n0.108140 0.778354 0.106315 O\n0.107603 0.775835 0.605037 O\n0.589238 0.251463 0.097462 O\n0.582363 0.258149 0.584416 O\n0.611070 0.764816 0.112164 O\n0.610306 0.764710 0.612476 O\n0.404711 0.209130 0.354454 O\n0.395684 0.187454 0.853259 O\n0.398277 0.728821 0.399415 O\n0.398241 0.728749 0.900330 O\n0.905824 0.244172 0.423004 O\n0.916680 0.239669 0.925589 O\n0.893440 0.728815 0.392875 O\n0.893617 0.730253 0.893589 O\n0.146223 0.245239 0.337400 O\n0.177131 0.250044 0.790681 O\n0.148816 0.734754 0.354298 O\n0.148076 0.735346 0.854731 O\n0.660916 0.218132 0.350226 O\n0.658463 0.226444 0.855598 O\n0.644734 0.725940 0.358271 O\n0.644558 0.725541 0.858450 O\n0.358309 0.775637 0.148775 O\n0.357504 0.772709 0.649712 O\n0.849878 0.278273 0.154759 O\n0.845985 0.273734 0.655806 O\n0.860284 0.768752 0.142324 O\n0.860012 0.768498 0.641537 O\n0.361456 0.487979 0.139246 O\n0.355373 0.492814 0.643633 O\n0.350931 0.995051 0.158473 O\n0.349455 0.991391 0.666212 O\n0.860665 0.484187 0.142399 O\n0.856504 0.481085 0.644133 O\n0.840903 0.976431 0.144907 O\n0.844628 0.980161 0.647202 O\n0.144396 0.008322 0.365069 O\n0.141452 0.011098 0.861156 O\n0.146673 0.521795 0.355358 O\n0.148616 0.517505 0.853992 O\n0.624551 0.029016 0.344206 O\n0.631607 0.029003 0.842853 O\n0.643342 0.522963 0.358626 O\n0.641571 0.517736 0.858123 O\n0.394431 0.516878 0.395052 O\n0.391443 0.517795 0.894468 O\n0.878884 0.013076 0.391775 O\n0.885926 0.013947 0.893974 O\n0.894227 0.519609 0.395070 O\n0.895245 0.518528 0.894872 O\n0.108078 0.479028 0.104295 O\n0.105863 0.479152 0.604985 O\n0.095696 0.980729 0.107380 O\n0.098665 0.981685 0.618855 O\n0.615094 0.489627 0.115356 O\n0.608033 0.486269 0.611662 O\n0.587218 0.992816 0.077357 O\n0.584097 0.992519 0.578928 O\n0.007291 0.381557 0.287290 O\n0.013259 0.377609 0.785008 O\n0.002664 0.869683 0.294625 O\n0.000441 0.871813 0.791340 O\n0.502788 0.379319 0.277563 O\n0.485978 0.377599 0.768500 O\n0.517472 0.869186 0.290169 O\n0.517900 0.869295 0.790511 O\n0.485496 0.627625 0.211675 O\n0.488300 0.627424 0.713516 O\n0.992054 0.128651 0.223712 O\n0.000475 0.131196 0.729118 O\n0.994413 0.626419 0.211070 O\n0.994030 0.624978 0.713664 O\n0.217509 0.138420 0.019778 O\n0.255046 0.124476 0.526086 O\n0.234744 0.635552 0.042290 O\n0.236481 0.632426 0.539455 O\n0.755947 0.123255 0.035321 O\n0.746872 0.125279 0.540087 O\n0.745994 0.625802 0.037022 O\n0.744433 0.625172 0.541297 O\n0.277404 0.358637 0.501080 O\n0.275271 0.329032 0.016429 O\n0.282284 0.879747 0.464426 O\n0.280784 0.880622 0.961031 O\n0.743595 0.377250 0.467397 O\n0.747640 0.376481 0.968018 O\n0.746155 0.872878 0.467887 O\n0.746410 0.872839 0.963422 O\n",
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"elements": [
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"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.171077023656322,
"density_atomic": 0.08251943782945295,
"volume": 1841.990251001782,
"volume_molar": 7.297845111895041,
"formula_full": "Sr4 Ca28 Mn28 Cr4 O88",
"formula_reduced": "SrCa7Mn7CrO22",
"formula_anonymous": "ABC7D7E22",
"energy": -1176.63055139,
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"updated_at": "2021-11-28T01:39:50.602000Z",
"spacegroup": 1
},
{
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}