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{
"id": "mp-727221",
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"structure_string": "Li2 Zn2 Cr6 S12 O48\n1.0\n8.307953 0.000000 0.000000\n-4.129845 7.866381 0.000000\n-0.016593 -4.327852 13.693728\nLi Zn Cr S O\n2 2 6 12 48\ndirect\n0.360312 0.187208 0.589757 Li\n0.806244 0.606351 0.382696 Li\n0.285140 0.712693 0.424196 Zn\n0.743353 0.293769 0.585253 Zn\n0.773282 0.696578 0.925204 Cr\n0.467152 0.284145 0.826229 Cr\n0.968005 0.295604 0.318396 Cr\n0.028138 0.697825 0.681610 Cr\n0.531794 0.714171 0.174327 Cr\n0.230048 0.306810 0.075046 Cr\n0.028659 0.205332 0.774949 S\n0.582111 0.492009 0.630749 S\n0.517236 0.790600 0.978322 S\n0.983249 0.206624 0.517994 S\n0.914223 0.501797 0.875767 S\n0.524573 0.222453 0.264268 S\n0.479544 0.781956 0.734570 S\n0.086485 0.500049 0.123919 S\n0.019682 0.794074 0.479648 S\n0.484922 0.210167 0.022635 S\n0.409349 0.506688 0.371004 S\n0.976124 0.792052 0.227867 S\n0.436281 0.580131 0.749818 O\n0.436776 0.188411 0.948136 O\n0.885372 0.024881 0.839796 O\n0.740158 0.372782 0.855556 O\n0.975322 0.257974 0.679706 O\n0.201974 0.134759 0.822938 O\n0.450464 0.387999 0.695319 O\n0.517109 0.663622 0.528893 O\n0.504185 0.008218 0.879983 O\n0.845632 0.294390 0.502258 O\n0.172752 0.351843 0.515468 O\n0.881670 0.677647 0.859955 O\n0.593732 0.310227 0.642832 O\n0.333743 0.631159 0.985754 O\n0.948751 0.600695 0.237734 O\n0.665345 0.720974 0.990900 O\n0.981855 0.983683 0.615790 O\n0.933117 0.191361 0.440930 O\n0.997500 0.345008 0.977496 O\n0.041437 0.617568 0.807427 O\n0.387736 0.048737 0.330558 O\n0.240320 0.387968 0.342690 O\n0.303748 0.853859 0.689699 O\n0.542932 0.739504 0.828994 O\n0.459698 0.271814 0.167791 O\n0.698325 0.156764 0.305532 O\n0.762208 0.590734 0.663293 O\n0.611887 0.960180 0.665343 O\n0.957703 0.384934 0.191092 O\n0.005170 0.658218 0.021842 O\n0.052510 0.804174 0.556773 O\n0.010536 0.015339 0.381846 O\n0.336000 0.278483 0.010387 O\n0.060294 0.400643 0.763962 O\n0.667504 0.371725 0.014210 O\n0.381329 0.686517 0.351273 O\n0.119964 0.325017 0.139769 O\n0.837448 0.637695 0.480296 O\n0.169831 0.727225 0.493823 O\n0.499757 0.992870 0.121119 O\n0.482573 0.344021 0.475053 O\n0.551572 0.606198 0.310470 O\n0.799868 0.856659 0.183745 O\n0.027984 0.733756 0.325503 O\n0.260004 0.628872 0.144966 O\n0.117365 0.976334 0.163778 O\n0.565562 0.812762 0.052951 O\n0.566370 0.424715 0.250142 O\n",
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"volume": 894.9333764046785,
"volume_molar": 7.6991639479014795,
"formula_full": "Li2 Zn2 Cr6 S12 O48",
"formula_reduced": "LiZnCr3(SO4)6",
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"energy": -245.64309894,
"energy_per_atom": -3.5091871277142856,
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"updated_at": "2021-11-28T01:38:00.284000Z",
"spacegroup": 1
},
{
"id": "mp-532759",
"created_at": "2022-09-04T14:46:13.730085Z",
"structure_string": "Li2 Zn2 Cr6 S12 O48\n1.0\n7.333610 0.009479 5.015342\n2.641144 6.865338 5.022753\n0.028047 0.038312 17.821025\nLi Zn Cr S O\n2 2 6 12 48\ndirect\n0.583347 0.229445 0.410243 Li\n0.817198 0.576452 0.617304 Li\n0.148252 0.139055 0.575804 Zn\n0.864331 0.841900 0.414747 Zn\n0.151500 0.151922 0.074796 Cr\n0.356778 0.359077 0.173771 Cr\n0.354006 0.350391 0.681604 Cr\n0.648703 0.653472 0.318390 Cr\n0.643296 0.642533 0.825673 Cr\n0.848192 0.844997 0.924954 Cr\n0.048378 0.746290 0.225051 S\n0.459352 0.048638 0.369251 S\n0.748314 0.461087 0.021678 S\n0.258632 0.534745 0.482006 S\n0.536658 0.961544 0.124233 S\n0.037852 0.739696 0.735732 S\n0.963017 0.255027 0.265430 S\n0.462516 0.037435 0.876081 S\n0.745959 0.459967 0.520352 S\n0.252119 0.537713 0.977365 S\n0.531657 0.961655 0.628996 S\n0.956205 0.251743 0.772133 S\n0.106333 0.313536 0.250182 O\n0.300230 0.511359 0.051864 O\n0.020695 0.954424 0.160204 O\n0.511820 0.115398 0.144444 O\n0.037642 0.704384 0.320294 O\n0.244277 0.620964 0.177062 O\n0.367146 0.244855 0.304681 O\n0.324594 0.011784 0.471107 O\n0.615984 0.375798 0.120016 O\n0.048985 0.656626 0.497742 O\n0.305441 0.342716 0.484532 O\n0.344068 0.978285 0.140045 O\n0.640673 0.049100 0.357168 O\n0.716830 0.652011 0.014246 O\n0.110322 0.288983 0.762266 O\n0.953472 0.325554 0.009100 O\n0.382383 0.633934 0.384210 O\n0.300826 0.507813 0.559070 O\n0.674995 0.979996 0.022504 O\n0.616443 0.765990 0.192573 O\n0.008441 0.942822 0.669442 O\n0.509662 0.102370 0.657310 O\n0.760190 0.385951 0.310301 O\n0.974434 0.286062 0.171006 O\n0.020094 0.708093 0.832209 O\n0.236028 0.607207 0.694468 O\n0.508180 0.901085 0.336707 O\n0.986364 0.053455 0.334657 O\n0.381677 0.233389 0.808908 O\n0.325110 0.016672 0.978158 O\n0.691563 0.504263 0.443227 O\n0.613351 0.371310 0.618154 O\n0.047129 0.674387 0.989613 O\n0.895689 0.703668 0.236038 O\n0.281568 0.346707 0.985790 O\n0.343539 0.969944 0.648727 O\n0.655178 0.019805 0.860231 O\n0.719457 0.642847 0.519704 O\n0.948783 0.323993 0.506177 O\n0.385768 0.621362 0.878881 O\n0.663499 0.992480 0.524947 O\n0.634904 0.758898 0.689530 O\n0.759464 0.383877 0.816255 O\n0.968725 0.297520 0.674497 O\n0.486165 0.884963 0.855034 O\n0.977253 0.046413 0.836222 O\n0.699849 0.487389 0.947049 O\n0.891513 0.683772 0.749858 O\n",
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"elements": [
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"density": 2.9862750271229346,
"density_atomic": 0.07821809712330902,
"volume": 894.9335585298966,
"volume_molar": 7.699165514735338,
"formula_full": "Li2 Zn2 Cr6 S12 O48",
"formula_reduced": "LiZnCr3(SO4)6",
"formula_anonymous": "ABC3D6E24",
"energy": -492.00190642,
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"updated_at": "2021-11-28T01:37:22.467000Z",
"spacegroup": 1
},
{
"id": "mp-772839",
"created_at": "2022-09-04T14:48:22.154717Z",
"structure_string": "Li2 Zn1 Cr3 S6 O24\n1.0\n8.381557 0.000000 0.000000\n-4.178616 7.306385 0.000000\n-4.012720 -2.464620 7.617412\nLi Zn Cr S O\n2 1 3 6 24\ndirect\n0.053519 0.233273 0.628759 Li\n0.809109 0.574004 0.625759 Li\n0.665507 0.839303 0.526635 Zn\n0.296739 0.655927 0.939014 Cr\n0.709963 0.352212 0.066098 Cr\n0.301334 0.147347 0.451982 Cr\n0.498373 0.533119 0.752127 S\n0.195548 0.742030 0.245881 S\n0.804122 0.054490 0.252753 S\n0.209334 0.966568 0.744809 S\n0.782553 0.245306 0.746133 S\n0.501298 0.450840 0.251562 S\n0.651717 0.652238 0.698028 O\n0.315269 0.339834 0.609458 O\n0.343407 0.703458 0.382659 O\n0.982202 0.029713 0.295219 O\n0.817407 0.309344 0.918329 O\n0.391807 0.621407 0.770308 O\n0.272499 0.947887 0.296828 O\n0.866981 0.247806 0.229365 O\n0.611164 0.901846 0.093240 O\n0.384282 0.483976 0.091821 O\n0.977707 0.617353 0.222354 O\n0.771301 0.049891 0.405319 O\n0.259496 0.977422 0.602953 O\n0.991119 0.367047 0.753741 O\n0.611229 0.501252 0.917430 O\n0.409250 0.100326 0.916276 O\n0.121270 0.766571 0.753192 O\n0.698697 0.041049 0.698297 O\n0.609766 0.363345 0.229088 O\n0.179124 0.702520 0.076807 O\n0.044675 0.009197 0.704208 O\n0.632182 0.289502 0.608545 O\n0.677841 0.634690 0.402807 O\n0.345512 0.316809 0.299417 O\n",
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"elements": [
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"density_atomic": 0.07717342930631196,
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"formula_full": "Li2 Zn1 Cr3 S6 O24",
"formula_reduced": "Li2ZnCr3(SO4)6",
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"energy": -250.54654889,
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},
{
"id": "mp-756192",
"created_at": "2022-09-04T14:42:00.482788Z",
"structure_string": "Li8 Zn4 Fe4 P8 O32\n1.0\n-0.012411 6.053451 4.760445\n-0.011846 -6.053981 4.761078\n10.357097 -0.000479 -0.029312\nLi Zn Fe P O\n8 4 4 8 32\ndirect\n0.000004 0.000013 0.999990 Li\n0.499983 0.500004 0.999998 Li\n0.249990 0.750000 0.999933 Li\n0.750019 0.249961 0.000040 Li\n0.249985 0.249977 0.499985 Li\n0.749970 0.750005 0.500033 Li\n0.499992 0.999979 0.500000 Li\n0.999998 0.499978 0.499991 Li\n0.613413 0.363426 0.282646 Zn\n0.113376 0.863400 0.282671 Zn\n0.386551 0.636577 0.717380 Zn\n0.886637 0.136626 0.717352 Zn\n0.112465 0.362403 0.219957 Fe\n0.887407 0.637487 0.780115 Fe\n0.612323 0.862359 0.220072 Fe\n0.387613 0.137597 0.779924 Fe\n0.333624 0.083559 0.095581 P\n0.833610 0.583607 0.095618 P\n0.666400 0.916439 0.904430 P\n0.166445 0.416403 0.904399 P\n0.834131 0.084200 0.406900 P\n0.334132 0.584126 0.406968 P\n0.165855 0.915798 0.593098 P\n0.665855 0.415909 0.592999 P\n0.727711 0.977795 0.043711 O\n0.227767 0.477651 0.043710 O\n0.272309 0.022235 0.956312 O\n0.772264 0.522384 0.956319 O\n0.495351 0.245327 0.099816 O\n0.995359 0.745325 0.099859 O\n0.504682 0.754682 0.900194 O\n0.004662 0.254704 0.900155 O\n0.495245 0.745276 0.405195 O\n0.995396 0.245302 0.405151 O\n0.504782 0.254720 0.594815 O\n0.004585 0.754672 0.594900 O\n0.227571 0.977621 0.453841 O\n0.727697 0.477703 0.453744 O\n0.772400 0.022346 0.546151 O\n0.272287 0.522261 0.546208 O\n0.164538 0.118126 0.166331 O\n0.664541 0.618099 0.166377 O\n0.368201 0.914554 0.166385 O\n0.868182 0.414489 0.166272 O\n0.631849 0.085437 0.833610 O\n0.131892 0.585511 0.833719 O\n0.835514 0.881831 0.833743 O\n0.335487 0.381850 0.833667 O\n0.868422 0.914367 0.335942 O\n0.368549 0.414270 0.336110 O\n0.664289 0.118753 0.336090 O\n0.164218 0.618527 0.336092 O\n0.131540 0.085656 0.663992 O\n0.631386 0.585794 0.663769 O\n0.335733 0.881303 0.663879 O\n0.835814 0.381595 0.663863 O\n",
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"formula_full": "Li8 Zn4 Fe4 P8 O32",
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},
{
"id": "mp-780791",
"created_at": "2022-09-04T14:46:04.068215Z",
"structure_string": "Li12 Zn4 Fe8 P12 O48\n1.0\n6.052049 0.000000 0.000000\n0.000000 10.350671 0.000000\n0.000000 0.005557 14.269057\nLi Zn Fe P O\n12 4 8 12 48\ndirect\n0.749184 0.000454 0.666499 Li\n0.250632 0.999603 0.000267 Li\n0.749368 0.999603 0.000267 Li\n0.249680 0.000928 0.333478 Li\n0.750320 0.000928 0.333478 Li\n0.250816 0.000454 0.666499 Li\n0.249658 0.499035 0.500207 Li\n0.750342 0.499035 0.500207 Li\n0.249955 0.499838 0.166651 Li\n0.750045 0.499838 0.166651 Li\n0.250536 0.499436 0.833068 Li\n0.749464 0.499436 0.833068 Li\n0.000000 0.218909 0.492319 Zn\n0.000000 0.218917 0.825900 Zn\n0.500000 0.280969 0.326175 Zn\n0.000000 0.718548 0.007399 Zn\n0.000000 0.220366 0.158160 Fe\n0.500000 0.279401 0.658429 Fe\n0.500000 0.280669 0.991234 Fe\n0.000000 0.719656 0.342156 Fe\n0.000000 0.720529 0.675220 Fe\n0.500000 0.780163 0.175314 Fe\n0.500000 0.780072 0.507513 Fe\n0.500000 0.780193 0.842232 Fe\n0.500000 0.094070 0.139203 P\n0.500000 0.093961 0.472176 P\n0.500000 0.093567 0.805943 P\n0.000000 0.405557 0.305805 P\n0.000000 0.406082 0.639155 P\n0.000000 0.407491 0.972643 P\n0.500000 0.593836 0.027718 P\n0.500000 0.591847 0.360454 P\n0.500000 0.593176 0.694223 P\n0.000000 0.907732 0.860639 P\n0.000000 0.906094 0.194152 P\n0.000000 0.908010 0.527604 P\n0.000000 0.044683 0.235744 O\n0.000000 0.047233 0.569237 O\n0.000000 0.046722 0.902719 O\n0.500000 0.097173 0.246966 O\n0.500000 0.094605 0.579986 O\n0.500000 0.094549 0.913656 O\n0.295824 0.164883 0.094521 O\n0.704176 0.164883 0.094521 O\n0.295524 0.165515 0.427683 O\n0.295230 0.164828 0.761402 O\n0.704476 0.165515 0.427683 O\n0.704770 0.164828 0.761402 O\n0.204026 0.334998 0.594490 O\n0.204934 0.335019 0.260979 O\n0.203401 0.335603 0.927988 O\n0.795974 0.334998 0.594490 O\n0.796599 0.335603 0.927988 O\n0.795066 0.335019 0.260979 O\n0.000000 0.405999 0.080106 O\n0.000000 0.402511 0.413784 O\n0.000000 0.402616 0.746968 O\n0.500000 0.452984 0.402611 O\n0.500000 0.455029 0.069658 O\n0.500000 0.454863 0.736754 O\n0.000000 0.544735 0.264486 O\n0.000000 0.546536 0.930323 O\n0.000000 0.545032 0.597496 O\n0.500000 0.593863 0.252929 O\n0.500000 0.594965 0.919871 O\n0.500000 0.594372 0.586508 O\n0.295047 0.664929 0.072108 O\n0.296331 0.663370 0.405175 O\n0.704953 0.664929 0.072108 O\n0.703669 0.663370 0.405175 O\n0.295959 0.664794 0.738448 O\n0.704041 0.664794 0.738448 O\n0.796619 0.835781 0.905213 O\n0.203381 0.835781 0.905213 O\n0.795964 0.835031 0.238734 O\n0.795786 0.836908 0.572179 O\n0.204036 0.835031 0.238734 O\n0.204214 0.836908 0.572179 O\n0.000000 0.906183 0.752981 O\n0.000000 0.902766 0.086171 O\n0.000000 0.905510 0.420024 O\n0.500000 0.954853 0.763714 O\n0.500000 0.955277 0.097458 O\n0.500000 0.955220 0.429906 O\n",
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"formula_full": "Li12 Zn4 Fe8 P12 O48",
"formula_reduced": "Li3ZnFe2(PO4)3",
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},
{
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"structure_string": "Li8 Zn8 P8 H16 O40\n1.0\n5.073057 0.000000 0.000000\n0.000000 10.154186 0.000000\n0.000000 0.000000 16.735174\nLi Zn P H O\n8 8 8 16 40\ndirect\n0.906514 0.897864 0.251956 Li\n0.093486 0.397864 0.748044 Li\n0.906514 0.397864 0.248044 Li\n0.093486 0.897864 0.751956 Li\n0.530594 0.175990 0.996706 Li\n0.469406 0.675990 0.003294 Li\n0.530594 0.675990 0.503294 Li\n0.469406 0.175990 0.496706 Li\n0.541050 0.152511 0.190907 Zn\n0.458950 0.652511 0.809093 Zn\n0.541050 0.652511 0.309093 Zn\n0.458950 0.152511 0.690907 Zn\n0.891630 0.918012 0.056699 Zn\n0.108370 0.418012 0.943301 Zn\n0.891630 0.418012 0.443301 Zn\n0.108370 0.918012 0.556699 Zn\n0.411804 0.849018 0.158267 P\n0.588196 0.349018 0.841733 P\n0.411804 0.349018 0.341733 P\n0.588196 0.849018 0.658267 P\n0.985082 0.723451 0.908346 P\n0.014918 0.223451 0.091654 P\n0.985082 0.223451 0.591654 P\n0.014918 0.723451 0.408346 P\n0.134086 0.106359 0.302836 H\n0.865914 0.606359 0.697164 H\n0.134086 0.606359 0.197164 H\n0.865914 0.106359 0.802836 H\n0.093894 0.007460 0.372232 H\n0.906106 0.507460 0.627768 H\n0.093894 0.507460 0.127768 H\n0.906106 0.007460 0.872232 H\n0.360422 0.048934 0.880559 H\n0.639578 0.548934 0.119441 H\n0.360422 0.548934 0.619441 H\n0.639578 0.048934 0.380559 H\n0.397091 0.946102 0.947292 H\n0.602909 0.446102 0.052708 H\n0.397091 0.446102 0.552708 H\n0.602909 0.946102 0.447292 H\n0.567257 0.957478 0.204576 O\n0.432743 0.457478 0.795424 O\n0.567257 0.457478 0.295424 O\n0.432743 0.957478 0.704576 O\n0.314201 0.191828 0.097022 O\n0.685799 0.691828 0.902978 O\n0.314201 0.691828 0.402978 O\n0.685799 0.191828 0.597022 O\n0.892759 0.238866 0.176776 O\n0.107241 0.738866 0.823224 O\n0.892759 0.738866 0.323224 O\n0.107241 0.238866 0.676776 O\n0.536972 0.832769 0.073356 O\n0.463028 0.332769 0.926644 O\n0.536972 0.332769 0.426644 O\n0.463028 0.832769 0.573356 O\n0.864292 0.112563 0.046243 O\n0.135708 0.612563 0.953757 O\n0.864292 0.612563 0.453757 O\n0.135708 0.112563 0.546243 O\n0.116601 0.887008 0.151290 O\n0.883399 0.387008 0.848710 O\n0.116601 0.387008 0.348710 O\n0.883399 0.887008 0.651290 O\n0.430072 0.217041 0.295516 O\n0.569928 0.717041 0.704484 O\n0.430072 0.717041 0.204484 O\n0.569928 0.217041 0.795516 O\n0.028531 0.853807 0.954796 O\n0.971469 0.353807 0.045204 O\n0.028531 0.353807 0.545204 O\n0.971469 0.853807 0.454796 O\n0.010486 0.039576 0.323322 O\n0.989514 0.539576 0.676678 O\n0.010486 0.539576 0.176678 O\n0.989514 0.039576 0.823322 O\n0.474062 0.027162 0.926101 O\n0.525938 0.527162 0.073899 O\n0.474062 0.527162 0.573899 O\n0.525938 0.027162 0.426101 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Zn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-Zn",
"density": 2.8559808162931146,
"density_atomic": 0.09279934234224706,
"volume": 862.0750748960843,
"volume_molar": 6.489421808389703,
"formula_full": "Li8 Zn8 P8 H16 O40",
"formula_reduced": "LiZnPH2O5",
"formula_anonymous": "ABCD2E5",
"energy": -492.86330101,
"energy_per_atom": -6.160791262625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -465.38330101,
"band_gap": 4.1982,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.902000Z",
"spacegroup": 29
},
{
"id": "mp-1203440",
"created_at": "2022-09-04T14:48:02.909419Z",
"structure_string": "Li4 Zn4 S4 O16 F4\n1.0\n6.375048 0.000000 0.000000\n0.000000 7.564825 0.000000\n0.000000 0.000000 7.579213\nLi Zn S O F\n4 4 4 16 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.250000 0.141894 0.705528 Zn\n0.250000 0.641894 0.794472 Zn\n0.750000 0.858106 0.294472 Zn\n0.750000 0.358106 0.205528 Zn\n0.250000 0.368326 0.141490 S\n0.250000 0.868326 0.358510 S\n0.750000 0.631674 0.858510 S\n0.750000 0.131674 0.641490 S\n0.563118 0.131832 0.761336 O\n0.936882 0.631832 0.738664 O\n0.063118 0.868168 0.238664 O\n0.436882 0.368168 0.261336 O\n0.436882 0.868168 0.238664 O\n0.063118 0.368168 0.261336 O\n0.936882 0.131832 0.761336 O\n0.563118 0.631832 0.738664 O\n0.250000 0.206674 0.029623 O\n0.250000 0.706674 0.470377 O\n0.750000 0.793326 0.970377 O\n0.750000 0.293326 0.529623 O\n0.250000 0.030391 0.465858 O\n0.250000 0.530391 0.034142 O\n0.750000 0.969609 0.534142 O\n0.750000 0.469609 0.965858 O\n0.250000 0.400526 0.636179 F\n0.250000 0.900526 0.863821 F\n0.750000 0.599474 0.363821 F\n0.750000 0.099474 0.136179 F\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Li",
"Zn",
"S",
"O",
"F"
],
"chemical_system": "F-Li-O-S-Zn",
"density": 3.4056319934673103,
"density_atomic": 0.08754745409102888,
"volume": 365.516054490031,
"volume_molar": 6.87871603180874,
"formula_full": "Li4 Zn4 S4 O16 F4",
"formula_reduced": "LiZnSO4F",
"formula_anonymous": "ABCDE4",
"energy": -186.47823245,
"energy_per_atom": -5.8274447640625,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -173.63823245,
"band_gap": 4.2073,
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"total_magnetization": 0.0009425,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:18.300000Z",
"spacegroup": 62
}
]
}