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{
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"results": [
{
"id": "mp-733612",
"created_at": "2022-09-04T14:44:50.243609Z",
"structure_string": "Rb4 H12 S8 O32\n1.0\n12.649791 0.000000 0.000000\n0.000000 7.513643 0.000000\n0.000000 0.303813 8.004072\nRb H S O\n4 12 8 32\ndirect\n0.933264 0.284784 0.657523 Rb\n0.433264 0.715216 0.842477 Rb\n0.066736 0.715216 0.342477 Rb\n0.566736 0.284784 0.157523 Rb\n0.253748 0.381359 0.119777 H\n0.753748 0.618641 0.380223 H\n0.746252 0.618641 0.880223 H\n0.246252 0.381359 0.619777 H\n0.660360 0.987001 0.727304 H\n0.160360 0.012999 0.772696 H\n0.339640 0.012999 0.272696 H\n0.839640 0.987001 0.227304 H\n0.455981 0.169184 0.608922 H\n0.955981 0.830816 0.891078 H\n0.544019 0.830816 0.391078 H\n0.044019 0.169184 0.108922 H\n0.194608 0.234349 0.335838 S\n0.694608 0.765651 0.164162 S\n0.805392 0.765651 0.664162 S\n0.305392 0.234349 0.835838 S\n0.611094 0.261685 0.667700 S\n0.111094 0.738315 0.832300 S\n0.388906 0.738315 0.332300 S\n0.888906 0.261685 0.167700 S\n0.124369 0.102198 0.262842 O\n0.624369 0.897802 0.237158 O\n0.875631 0.897802 0.737158 O\n0.375631 0.102198 0.762842 O\n0.152617 0.307935 0.489319 O\n0.652617 0.692065 0.010681 O\n0.847383 0.692065 0.510681 O\n0.347383 0.307935 0.989319 O\n0.303724 0.167413 0.358365 O\n0.803724 0.832587 0.141635 O\n0.696276 0.832587 0.641635 O\n0.196276 0.167413 0.858365 O\n0.199104 0.401168 0.209411 O\n0.699104 0.598832 0.290589 O\n0.800896 0.598832 0.790589 O\n0.300896 0.401168 0.709411 O\n0.703047 0.292785 0.564513 O\n0.203047 0.707215 0.935487 O\n0.296953 0.707215 0.435487 O\n0.796953 0.292785 0.064513 O\n0.572924 0.401843 0.769869 O\n0.072924 0.598157 0.730131 O\n0.427076 0.598157 0.230131 O\n0.927076 0.401843 0.269869 O\n0.626284 0.095654 0.788286 O\n0.126284 0.904346 0.711714 O\n0.373716 0.904346 0.211714 O\n0.873716 0.095654 0.288286 O\n0.521818 0.203987 0.542028 O\n0.021818 0.796013 0.957972 O\n0.478182 0.796013 0.457972 O\n0.978182 0.203987 0.042028 O\n",
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],
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"formula_full": "Rb4 H12 S8 O32",
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"updated_at": "2021-11-28T01:36:43.153000Z",
"spacegroup": 14
},
{
"id": "mp-1210925",
"created_at": "2022-09-04T14:45:38.347058Z",
"structure_string": "Mg8 Be12 Tl8 F48\n1.0\n10.104166 0.000000 0.000000\n0.000000 10.104166 0.000000\n0.000000 0.000000 10.104166\nMg Be Tl F\n8 12 8 48\ndirect\n0.335245 0.335245 0.335245 Mg\n0.164755 0.664755 0.835245 Mg\n0.664755 0.835245 0.164755 Mg\n0.835245 0.164755 0.664755 Mg\n0.599436 0.599436 0.599436 Mg\n0.900564 0.400564 0.099436 Mg\n0.400564 0.099436 0.900564 Mg\n0.099436 0.900564 0.400564 Mg\n0.019819 0.214119 0.375626 Be\n0.480181 0.785881 0.875626 Be\n0.980181 0.714119 0.124374 Be\n0.375626 0.019819 0.214119 Be\n0.519819 0.285881 0.624374 Be\n0.875626 0.480181 0.785881 Be\n0.124374 0.980181 0.714119 Be\n0.624374 0.519819 0.285881 Be\n0.214119 0.375626 0.019819 Be\n0.714119 0.124374 0.980181 Be\n0.285881 0.624374 0.519819 Be\n0.785881 0.875626 0.480181 Be\n0.048991 0.048991 0.048991 Tl\n0.451009 0.951009 0.548991 Tl\n0.951009 0.548991 0.451009 Tl\n0.548991 0.451009 0.951009 Tl\n0.816842 0.816842 0.816842 Tl\n0.683158 0.183158 0.316842 Tl\n0.183158 0.316842 0.683158 Tl\n0.316842 0.683158 0.183158 Tl\n0.013930 0.065901 0.330635 F\n0.486070 0.934099 0.830635 F\n0.986070 0.565901 0.169365 F\n0.330635 0.013930 0.065901 F\n0.513930 0.434099 0.669365 F\n0.830635 0.486070 0.934099 F\n0.169365 0.986070 0.565901 F\n0.669365 0.513930 0.434099 F\n0.065901 0.330635 0.013930 F\n0.565901 0.169365 0.986070 F\n0.434099 0.669365 0.513930 F\n0.934099 0.830635 0.486070 F\n0.268553 0.494987 0.436104 F\n0.231447 0.505013 0.936104 F\n0.731447 0.994987 0.063896 F\n0.436104 0.268553 0.494987 F\n0.768553 0.005013 0.563896 F\n0.936104 0.231447 0.505013 F\n0.063896 0.731447 0.994987 F\n0.563896 0.768553 0.005013 F\n0.494987 0.436104 0.268553 F\n0.994987 0.063896 0.731447 F\n0.005013 0.563896 0.768553 F\n0.505013 0.936104 0.231447 F\n0.046282 0.806263 0.231708 F\n0.453718 0.193737 0.731708 F\n0.953718 0.306263 0.268292 F\n0.231708 0.046282 0.806263 F\n0.546282 0.693737 0.768292 F\n0.731708 0.453718 0.193737 F\n0.268292 0.953718 0.306263 F\n0.768292 0.546282 0.693737 F\n0.806263 0.231708 0.046282 F\n0.306263 0.268292 0.953718 F\n0.693737 0.768292 0.546282 F\n0.193737 0.731708 0.453718 F\n0.165909 0.256819 0.399978 F\n0.334091 0.743181 0.899978 F\n0.834091 0.756819 0.100022 F\n0.399978 0.165909 0.256819 F\n0.665909 0.243181 0.600022 F\n0.899978 0.334091 0.743181 F\n0.100022 0.834091 0.756819 F\n0.600022 0.665909 0.243181 F\n0.256819 0.399978 0.165909 F\n0.756819 0.100022 0.834091 F\n0.243181 0.600022 0.665909 F\n0.743181 0.899978 0.334091 F\n",
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"density": 4.586991280898415,
"density_atomic": 0.0736736479652076,
"volume": 1031.5764469256499,
"volume_molar": 8.174077063272282,
"formula_full": "Mg8 Be12 Tl8 F48",
"formula_reduced": "Mg2Be3Tl2F12",
"formula_anonymous": "A2B2C3D12",
"energy": -422.33049093,
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"band_gap": 5.670800000000001,
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"updated_at": "2021-11-28T01:37:18.895000Z",
"spacegroup": 198
},
{
"id": "mp-6930",
"created_at": "2022-09-04T14:41:18.247259Z",
"structure_string": "Si3 O6\n1.0\n2.513891 -4.354187 0.000000\n2.513891 4.354187 0.000000\n0.000000 0.000000 5.518918\nSi O\n3 6\ndirect\n0.522710 0.522710 0.000000 Si\n0.477290 0.000000 0.666667 Si\n0.000000 0.477290 0.333333 Si\n0.584963 0.839260 0.870667 O\n0.160740 0.745704 0.537333 O\n0.254296 0.415037 0.204000 O\n0.839260 0.584963 0.129333 O\n0.745704 0.160740 0.462667 O\n0.415037 0.254296 0.796000 O\n",
"nsites": 9,
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"elements": [
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"density": 2.477387266586614,
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"volume": 120.81961764918053,
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"formula_full": "Si3 O6",
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"spacegroup": 154
},
{
"id": "mp-639511",
"created_at": "2022-09-04T14:42:47.750439Z",
"structure_string": "Si16 O32\n1.0\n-7.053120 7.053120 5.014852\n7.053120 -7.053120 5.014852\n7.053120 7.053120 -5.014852\nSi O\n16 32\ndirect\n0.265728 0.422430 0.377605 Si\n0.888122 0.265728 0.843297 Si\n0.422430 0.044825 0.156703 Si\n0.955175 0.577570 0.843297 Si\n0.734272 0.111878 0.156703 Si\n0.044825 0.888122 0.622395 Si\n0.111878 0.955175 0.377605 Si\n0.577570 0.734272 0.622395 Si\n0.734272 0.577570 0.622395 Si\n0.111878 0.734272 0.156703 Si\n0.577570 0.955175 0.843297 Si\n0.044825 0.422430 0.156703 Si\n0.265728 0.888122 0.843297 Si\n0.955175 0.111878 0.377605 Si\n0.888122 0.044825 0.622395 Si\n0.422430 0.265728 0.377605 Si\n0.356395 0.356395 0.342697 O\n0.013698 0.356395 0.000000 O\n0.356395 0.013698 0.000000 O\n0.986302 0.643605 0.000000 O\n0.643605 0.986302 0.000000 O\n0.013698 0.013698 0.657303 O\n0.986302 0.986302 0.342697 O\n0.643605 0.643605 0.657303 O\n0.122868 0.299142 0.422010 O\n0.700858 0.122868 0.823726 O\n0.299142 0.877132 0.176274 O\n0.122868 0.700858 0.823726 O\n0.877132 0.299142 0.176274 O\n0.877132 0.700858 0.577990 O\n0.299142 0.122868 0.422010 O\n0.700858 0.877132 0.577990 O\n0.187857 0.432695 0.244837 O\n0.943020 0.187857 0.755163 O\n0.432695 0.187857 0.244837 O\n0.812143 0.567305 0.755163 O\n0.812143 0.056980 0.244837 O\n0.187857 0.943020 0.755163 O\n0.056980 0.812143 0.244837 O\n0.567305 0.812143 0.755163 O\n0.396815 0.603185 0.500000 O\n0.896815 0.396815 0.793629 O\n0.603185 0.103185 0.206371 O\n0.103185 0.896815 0.500000 O\n0.603185 0.396815 0.500000 O\n0.103185 0.603185 0.206371 O\n0.396815 0.896815 0.793629 O\n0.896815 0.103185 0.500000 O\n",
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"volume": 997.8853748630373,
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{
"id": "mp-27546",
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"structure_string": "Ca2 Cl2 F2\n1.0\n3.914462 0.000000 0.000000\n0.000000 3.914462 0.000000\n0.000000 0.000000 6.925652\nCa Cl F\n2 2 2\ndirect\n0.000000 0.500000 0.805680 Ca\n0.500000 0.000000 0.194320 Ca\n0.500000 0.000000 0.644606 Cl\n0.000000 0.500000 0.355394 Cl\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 6,
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"formula_full": "Ca2 Cl2 F2",
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{
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"structure_string": "Si18 O36\n1.0\n13.147460 -0.000007 -0.000021\n-6.573735 11.386509 -0.000091\n-0.000013 -0.000069 7.653027\nSi O\n18 36\ndirect\n0.995253 0.228456 0.192753 Si\n0.756892 0.752024 0.192752 Si\n0.233295 0.990098 0.192762 Si\n0.995247 0.228458 0.787011 Si\n0.756893 0.752032 0.787008 Si\n0.233311 0.990103 0.787010 Si\n0.756902 0.990098 0.192767 Si\n0.233302 0.228456 0.192754 Si\n0.995232 0.752024 0.192750 Si\n0.756891 0.990102 0.787013 Si\n0.233311 0.228459 0.787009 Si\n0.995242 0.752033 0.787005 Si\n0.086369 0.413731 0.489881 Si\n0.571619 0.657892 0.489876 Si\n0.327446 0.898960 0.489878 Si\n0.571610 0.898960 0.489879 Si\n0.327462 0.413734 0.489884 Si\n0.086373 0.657890 0.489875 Si\n0.096548 0.192997 0.223060 O\n0.792321 0.888771 0.223049 O\n0.096551 0.888770 0.223048 O\n0.096548 0.192995 0.756726 O\n0.792325 0.888781 0.756731 O\n0.096558 0.888782 0.756730 O\n0.869075 0.116284 0.244544 O\n0.869073 0.738044 0.244563 O\n0.247311 0.116285 0.244543 O\n0.869068 0.116284 0.735201 O\n0.869078 0.738053 0.735187 O\n0.247317 0.116285 0.735199 O\n0.020110 0.339096 0.315300 O\n0.646266 0.666271 0.315314 O\n0.319066 0.965222 0.315303 O\n0.020104 0.339088 0.664445 O\n0.646276 0.666276 0.664423 O\n0.319074 0.965227 0.664447 O\n0.646255 0.965222 0.315306 O\n0.319084 0.339097 0.315302 O\n0.020107 0.666273 0.315313 O\n0.646253 0.965227 0.664447 O\n0.319085 0.339090 0.664447 O\n0.020103 0.666277 0.664422 O\n0.995051 0.265661 0.989886 O\n0.719690 0.714614 0.989881 O\n0.270708 0.990298 0.989890 O\n0.719690 0.990296 0.989893 O\n0.270710 0.265660 0.989886 O\n0.995023 0.714614 0.989880 O\n0.223286 0.446473 0.489894 O\n0.538851 0.762042 0.489907 O\n0.223290 0.762040 0.489909 O\n0.079657 0.532454 0.489894 O\n0.452898 0.532455 0.489891 O\n0.452884 0.905670 0.489896 O\n",
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{
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"structure_string": "Al1 P1 O4\n1.0\n-2.541620 2.541620 3.726122\n2.541620 -2.541620 3.726122\n2.541620 2.541620 -3.726122\nAl P O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Al\n0.750000 0.250000 0.500000 P\n0.863338 0.224809 0.823242 O\n0.775191 0.598433 0.638528 O\n0.401567 0.040096 0.176758 O\n0.959904 0.136662 0.361472 O\n",
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},
{
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"elements": [
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"updated_at": "2021-11-28T01:34:33.156000Z",
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},
{
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