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{
"id": "mp-1147611",
"created_at": "2022-09-04T14:47:24.040177Z",
"structure_string": "Li24 Zn12 P16 S64\n1.0\n0.001155 -0.000089 -9.335234\n-0.017357 -11.608301 0.001731\n-23.147776 -0.000502 0.019200\nLi Zn P S\n24 12 16 64\ndirect\n0.747254 0.994306 0.873768 Li\n0.250607 0.753906 0.748825 Li\n0.248362 0.245633 0.747990 Li\n0.249075 0.742697 0.999465 Li\n0.503163 0.498201 0.251096 Li\n0.500856 0.999442 0.250875 Li\n0.500442 0.498047 0.499798 Li\n0.504978 0.002206 0.499666 Li\n0.001642 0.749852 0.375504 Li\n0.003699 0.251100 0.374526 Li\n0.510866 0.502012 0.748940 Li\n0.504795 0.000914 0.747985 Li\n0.994574 0.752514 0.622971 Li\n0.992735 0.249417 0.623107 Li\n0.504784 0.497591 0.999865 Li\n0.498876 0.001295 0.001958 Li\n0.991703 0.746565 0.874122 Li\n0.000682 0.251804 0.876871 Li\n0.999324 0.747848 0.126794 Li\n0.998780 0.250791 0.125361 Li\n0.506126 0.248025 0.623473 Li\n0.506507 0.748473 0.875389 Li\n0.994555 0.998846 0.748044 Li\n0.993716 0.498758 0.999952 Li\n0.499398 0.251860 0.124688 Zn\n0.506538 0.747999 0.126744 Zn\n0.500064 0.251000 0.375749 Zn\n0.498832 0.750162 0.375292 Zn\n0.000132 0.500296 0.250269 Zn\n0.998512 0.000976 0.250825 Zn\n0.505011 0.751777 0.623702 Zn\n0.997818 0.498592 0.500055 Zn\n0.999080 0.001487 0.499586 Zn\n0.501122 0.251434 0.875864 Zn\n0.988071 0.499375 0.750359 Zn\n0.998354 0.000810 0.001981 Zn\n0.749896 0.249507 0.249837 P\n0.750424 0.749964 0.250359 P\n0.751044 0.246126 0.498702 P\n0.750074 0.750031 0.499563 P\n0.250106 0.500138 0.374992 P\n0.250332 0.999793 0.374992 P\n0.752683 0.254132 0.749162 P\n0.746500 0.746503 0.751836 P\n0.248869 0.501230 0.623829 P\n0.249722 0.994550 0.627045 P\n0.746434 0.247675 0.001892 P\n0.752678 0.757123 0.998688 P\n0.247337 0.496469 0.876239 P\n0.252241 0.004037 0.873162 P\n0.253543 0.504869 0.125292 P\n0.247315 0.999751 0.124822 P\n0.864105 0.353507 0.051787 S\n0.869641 0.862156 0.053797 S\n0.864653 0.360986 0.301591 S\n0.865404 0.860835 0.302286 S\n0.370754 0.611593 0.178588 S\n0.366181 0.108532 0.175868 S\n0.863189 0.360478 0.550869 S\n0.862493 0.862677 0.551244 S\n0.364527 0.611298 0.427007 S\n0.364543 0.111040 0.426875 S\n0.867097 0.360037 0.804722 S\n0.867220 0.856930 0.802426 S\n0.368617 0.612039 0.677202 S\n0.367016 0.105896 0.677777 S\n0.369706 0.605047 0.925960 S\n0.369236 0.109096 0.927098 S\n0.635325 0.646716 0.305927 S\n0.634548 0.146537 0.305469 S\n0.637207 0.645039 0.555505 S\n0.639484 0.143834 0.553028 S\n0.136081 0.896164 0.430774 S\n0.136001 0.396681 0.430869 S\n0.630487 0.643388 0.804192 S\n0.632550 0.146616 0.806160 S\n0.128443 0.889838 0.679402 S\n0.128603 0.397722 0.680924 S\n0.632732 0.651975 0.053072 S\n0.628609 0.142636 0.055573 S\n0.129668 0.898367 0.928492 S\n0.130944 0.394828 0.928395 S\n0.133560 0.896324 0.180304 S\n0.135865 0.400100 0.179623 S\n0.864242 0.138160 0.197742 S\n0.862732 0.637979 0.198114 S\n0.872050 0.140370 0.445813 S\n0.864974 0.638935 0.447781 S\n0.363466 0.388447 0.322862 S\n0.363992 0.888234 0.322765 S\n0.867472 0.145716 0.699055 S\n0.869908 0.643562 0.698386 S\n0.364323 0.393765 0.574480 S\n0.370184 0.890857 0.573388 S\n0.865299 0.136318 0.948113 S\n0.865874 0.647575 0.948442 S\n0.372627 0.392226 0.821997 S\n0.371502 0.894706 0.822935 S\n0.365404 0.391979 0.072943 S\n0.367624 0.887115 0.073397 S\n0.635787 0.353642 0.193841 S\n0.638019 0.855645 0.194433 S\n0.638085 0.353478 0.443119 S\n0.634954 0.853578 0.443843 S\n0.135491 0.604339 0.319150 S\n0.137098 0.104032 0.318626 S\n0.626924 0.353041 0.698386 S\n0.635860 0.852921 0.695234 S\n0.127170 0.605246 0.571407 S\n0.133486 0.099192 0.571992 S\n0.636950 0.352238 0.944556 S\n0.627013 0.861113 0.947087 S\n0.131910 0.602828 0.819133 S\n0.124291 0.104652 0.821952 S\n0.132441 0.605831 0.070898 S\n0.138126 0.105463 0.068444 S\n",
"nsites": 116,
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"elements": [
"Li",
"Zn",
"P",
"S"
],
"chemical_system": "Li-P-S-Zn",
"density": 2.3164278420506688,
"density_atomic": 0.0462439482919521,
"volume": 2508.4363313369513,
"volume_molar": 13.022548857594069,
"formula_full": "Li24 Zn12 P16 S64",
"formula_reduced": "Li6Zn3(PS4)4",
"formula_anonymous": "A3B4C6D16",
"energy": -528.52285206,
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"energy_uncorrected": -496.33085206,
"band_gap": 2.5651,
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"total_magnetization": 0.0026048,
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"updated_at": "2021-11-28T01:38:01.689000Z",
"spacegroup": 1
},
{
"id": "mp-1220044",
"created_at": "2022-09-04T14:47:45.005869Z",
"structure_string": "Sm30 P52 Ir65\n1.0\n0.000000 3.980789 0.000000\n0.005767 0.000000 13.366637\n47.136685 0.000000 -4.511371\nSm P Ir\n30 52 65\ndirect\n0.500000 0.831794 0.176335 Sm\n-0.000000 0.831856 0.676318 Sm\n-0.000000 0.169239 0.324058 Sm\n0.500000 0.168137 0.823631 Sm\n0.500000 0.783333 0.462142 Sm\n-0.000000 0.784014 0.962267 Sm\n-0.000000 0.216088 0.037763 Sm\n0.500000 0.217120 0.536845 Sm\n0.500000 0.512342 0.193389 Sm\n-0.000000 0.512505 0.693312 Sm\n0.000000 0.486891 0.306790 Sm\n0.500000 0.487656 0.806680 Sm\n0.500000 0.578711 0.110555 Sm\n0.000000 0.578634 0.610455 Sm\n-0.000000 0.414857 0.391895 Sm\n0.500000 0.421325 0.889405 Sm\n0.000000 0.812469 0.277244 Sm\n0.500000 0.812625 0.777191 Sm\n0.500000 0.187648 0.222845 Sm\n0.000000 0.187293 0.722796 Sm\n0.500000 0.069373 0.437115 Sm\n-0.000000 0.065581 0.937026 Sm\n0.000000 0.934246 0.063010 Sm\n0.500000 0.934233 0.562979 Sm\n0.000000 0.500010 0.000032 Sm\n0.500000 0.499065 0.499718 Sm\n0.500000 0.820854 0.378155 Sm\n0.000000 0.820602 0.877786 Sm\n0.000000 0.179432 0.122236 Sm\n0.500000 0.179330 0.622192 Sm\n0.500000 0.979696 0.317639 P\n-0.000000 0.980015 0.817487 P\n-0.000000 0.019700 0.182467 P\n0.500000 0.020081 0.682494 P\n0.000000 0.997996 0.388306 P\n0.500000 0.996046 0.887932 P\n0.500000 0.004087 0.112035 P\n-0.000000 0.003985 0.611957 P\n0.500000 0.482661 0.437661 P\n-0.000000 0.483114 0.937401 P\n-0.000000 0.516889 0.062622 P\n0.500000 0.516988 0.562482 P\n0.000000 0.712143 0.413356 P\n0.500000 0.711975 0.913664 P\n0.500000 0.287982 0.086288 P\n0.000000 0.287493 0.586217 P\n0.500000 0.886709 0.236447 P\n0.000000 0.886548 0.736442 P\n0.000000 0.113484 0.263666 P\n0.500000 0.113408 0.763534 P\n0.500000 0.610346 0.274740 P\n0.000000 0.610180 0.774740 P\n-0.000000 0.389636 0.225356 P\n0.500000 0.389760 0.725245 P\n-0.000000 0.956875 0.471124 P\n0.500000 0.955929 0.971331 P\n0.500000 0.044161 0.028693 P\n-0.000000 0.043685 0.528491 P\n0.500000 0.532249 0.355660 P\n-0.000000 0.532283 0.855813 P\n-0.000000 0.467720 0.144165 P\n0.500000 0.467713 0.644182 P\n0.500000 0.320476 0.291824 P\n0.000000 0.320554 0.791031 P\n-0.000000 0.679485 0.208970 P\n0.500000 0.679500 0.708997 P\n0.500000 0.777849 0.056001 P\n0.000000 0.777564 0.555888 P\n-0.000000 0.229749 0.442563 P\n0.500000 0.222243 0.943988 P\n-0.000000 0.676404 0.495121 P\n0.500000 0.676922 0.995078 P\n0.500000 0.323089 0.004920 P\n-0.000000 0.320516 0.503511 P\n0.500000 0.238668 0.374446 P\n-0.000000 0.241832 0.872925 P\n-0.000000 0.758183 0.127057 P\n0.500000 0.758095 0.627018 P\n-0.000000 0.760839 0.333566 P\n0.500000 0.761497 0.833495 P\n0.500000 0.238394 0.166509 P\n-0.000000 0.238639 0.666541 P\n-0.000000 0.936407 0.339061 Ir\n0.500000 0.937211 0.838917 Ir\n0.500000 0.062713 0.161107 Ir\n0.000000 0.062893 0.661025 Ir\n0.500000 0.356694 0.340495 Ir\n-0.000000 0.356236 0.839140 Ir\n-0.000000 0.643683 0.160863 Ir\n0.500000 0.643753 0.660883 Ir\n0.500000 0.372516 0.136650 Ir\n0.000000 0.372479 0.636552 Ir\n-0.000000 0.625945 0.363870 Ir\n0.500000 0.627507 0.863387 Ir\n0.500000 0.607523 0.045156 Ir\n-0.000000 0.606900 0.544801 Ir\n-0.000000 0.400415 0.455299 Ir\n0.500000 0.392535 0.954896 Ir\n0.500000 0.611229 0.406211 Ir\n-0.000000 0.610658 0.905583 Ir\n0.000000 0.389349 0.094459 Ir\n0.500000 0.389467 0.594319 Ir\n0.000000 0.941076 0.133602 Ir\n0.500000 0.941045 0.633619 Ir\n0.500000 0.057484 0.366528 Ir\n0.000000 0.058871 0.866422 Ir\n0.000000 0.889196 0.424168 Ir\n0.500000 0.889497 0.924272 Ir\n0.500000 0.110669 0.075726 Ir\n-0.000000 0.110783 0.575481 Ir\n-0.000000 0.600268 0.449547 Ir\n0.500000 0.599792 0.949786 Ir\n0.500000 0.400174 0.050216 Ir\n0.000000 0.398926 0.550059 Ir\n0.500000 0.668907 0.322667 Ir\n-0.000000 0.669606 0.822549 Ir\n-0.000000 0.330439 0.177498 Ir\n0.500000 0.330370 0.677414 Ir\n-0.000000 0.975169 0.228255 Ir\n0.500000 0.975177 0.728249 Ir\n0.500000 0.024615 0.271802 Ir\n-0.000000 0.024821 0.771738 Ir\n0.500000 0.426440 0.252455 Ir\n0.000000 0.426363 0.752272 Ir\n-0.000000 0.573484 0.247729 Ir\n0.500000 0.573462 0.747701 Ir\n0.500000 0.862437 0.013491 Ir\n-0.000000 0.862762 0.513394 Ir\n-0.000000 0.138486 0.486739 Ir\n0.500000 0.137526 0.986497 Ir\n0.500000 0.275225 0.474381 Ir\n0.000000 0.280533 0.979061 Ir\n0.000000 0.719441 0.020951 Ir\n0.500000 0.719871 0.520916 Ir\n0.500000 0.711615 0.234221 Ir\n-0.000000 0.711545 0.734242 Ir\n-0.000000 0.288865 0.266165 Ir\n0.500000 0.288456 0.765779 Ir\n-0.000000 0.999984 0.000002 Ir\n0.500000 0.000590 0.500331 Ir\n0.500000 0.822018 0.106086 Ir\n0.000000 0.821898 0.606057 Ir\n-0.000000 0.179783 0.393824 Ir\n0.500000 0.177982 0.893976 Ir\n-0.000000 0.298996 0.920722 Ir\n0.000000 0.701021 0.079286 Ir\n0.500000 0.701055 0.579139 Ir\n",
"nsites": 147,
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"elements": [
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"P",
"Ir"
],
"chemical_system": "Ir-P-Sm",
"density": 12.324135616956173,
"density_atomic": 0.058606940837423786,
"volume": 2508.2353369676707,
"volume_molar": 10.275473645187308,
"formula_full": "Sm30 P52 Ir65",
"formula_reduced": "Sm30(P4Ir5)13",
"formula_anonymous": "A30B52C65",
"energy": -1145.30094721,
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"updated_at": "2021-11-28T01:38:16.278000Z",
"spacegroup": 6
},
{
"id": "mp-1195164",
"created_at": "2022-09-04T14:42:02.097835Z",
"structure_string": "Cu4 B4 P16 H96 C32 S16 F16\n1.0\n12.857830 0.000000 0.000000\n0.000000 15.708738 0.000000\n-2.069149 0.000000 12.417669\nCu B P H C S F\n4 4 16 96 32 16 16\ndirect\n0.215152 0.118295 0.481022 Cu\n0.784848 0.618295 0.018978 Cu\n0.784848 0.881705 0.518978 Cu\n0.215152 0.381705 0.981022 Cu\n0.282259 0.872215 0.022409 B\n0.717741 0.372215 0.477591 B\n0.717741 0.127785 0.977591 B\n0.282259 0.627785 0.522409 B\n0.364330 0.083927 0.720860 P\n0.635670 0.583927 0.779140 P\n0.635670 0.916073 0.279140 P\n0.364330 0.416073 0.220860 P\n0.460120 0.155885 0.615326 P\n0.539880 0.655885 0.884674 P\n0.539880 0.844115 0.384674 P\n0.460120 0.344115 0.115326 P\n0.004881 0.185728 0.309952 P\n0.995119 0.685728 0.190048 P\n0.995119 0.814272 0.690048 P\n0.004881 0.314272 0.809952 P\n0.078771 0.069289 0.250201 P\n0.921229 0.569289 0.249799 P\n0.921229 0.930711 0.749799 P\n0.078771 0.430711 0.750201 P\n0.377863 0.182455 0.869355 H\n0.622137 0.682455 0.630645 H\n0.622137 0.817545 0.130645 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{
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{
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{
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{
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{
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{
"id": "mp-554935",
"created_at": "2022-09-04T14:44:27.857999Z",
"structure_string": "Pr32 Sb8 S60\n1.0\n-7.912313 7.912313 10.004686\n7.912313 -7.912313 10.004686\n7.912313 7.912313 -10.004686\nPr Sb S\n32 8 60\ndirect\n0.399210 0.892333 0.792915 Pr\n0.356295 0.649210 0.006877 Pr\n0.899210 0.106295 0.506877 Pr\n0.217685 0.583793 0.673151 Pr\n0.142333 0.149210 0.292915 Pr\n0.599418 0.392333 0.493123 Pr\n0.333793 0.160641 0.866108 Pr\n0.316912 0.472036 0.429753 Pr\n0.950804 0.280696 0.369777 Pr\n0.717685 0.044534 0.633892 Pr\n0.410641 0.083793 0.366108 Pr\n0.137158 0.792282 0.070247 Pr\n0.294534 0.467685 0.133892 Pr\n0.816912 0.387158 0.844876 Pr\n0.042282 0.887158 0.570247 Pr\n0.222036 0.292282 0.655124 Pr\n0.910641 0.544534 0.326849 Pr\n0.410919 0.780696 0.329892 Pr\n0.856295 0.849418 0.707085 Pr\n0.530696 0.700804 0.869777 Pr\n0.833793 0.967685 0.173151 Pr\n0.637158 0.566912 0.344876 Pr\n0.099418 0.606295 0.207085 Pr\n0.331027 0.200804 0.170108 Pr\n0.642333 0.349418 0.993123 Pr\n0.722036 0.066912 0.929753 Pr\n0.910919 0.581027 0.630223 Pr\n0.030696 0.160919 0.829892 Pr\n0.794534 0.660641 0.826849 Pr\n0.542282 0.972036 0.155124 Pr\n0.450804 0.081027 0.670108 Pr\n0.831027 0.660919 0.130223 Pr\n0.993963 0.314058 0.113126 Sb\n0.630837 0.243963 0.179906 Sb\n0.130837 0.950931 0.386874 Sb\n0.564058 0.743963 0.613126 Sb\n0.493963 0.380837 0.679906 Sb\n0.200931 0.880837 0.886874 Sb\n0.064058 0.450931 0.820094 Sb\n0.700931 0.814058 0.320094 Sb\n0.372984 0.672164 0.646877 S\n0.051182 0.383163 0.012626 S\n0.870629 0.066594 0.850482 S\n0.870383 0.462947 0.087231 S\n0.422164 0.275287 0.799180 S\n0.476107 0.622984 0.200820 S\n0.732721 0.841753 0.816189 S\n0.660913 0.468974 0.886574 S\n0.875716 0.962947 0.592564 S\n0.525287 0.172164 0.299180 S\n0.448896 0.438989 0.322942 S\n0.716112 0.566594 0.195965 S\n0.166532 0.775564 0.683811 S\n0.232721 0.416532 0.890968 S\n0.688989 0.198896 0.822942 S\n0.133163 0.620537 0.831981 S\n0.025287 0.726107 0.353123 S\n0.525564 0.341753 0.109032 S\n0.633163 0.801182 0.512626 S\n0.288556 0.120537 0.487374 S\n0.188989 0.366047 0.490093 S\n0.922164 0.122984 0.146877 S\n0.666532 0.982721 0.390968 S\n0.082400 0.968974 0.808061 S\n0.749464 0.749464 0.000000 S\n0.160913 0.274339 0.191939 S\n0.551182 0.538556 0.668019 S\n0.788556 0.301182 0.168019 S\n0.770147 0.120629 0.304035 S\n0.875954 0.698896 0.509907 S\n0.718974 0.410913 0.386574 S\n0.024339 0.332400 0.613426 S\n0.091753 0.482721 0.316189 S\n0.270147 0.966112 0.649518 S\n0.212947 0.625716 0.092564 S\n0.316594 0.620629 0.350482 S\n0.872984 0.226107 0.700820 S\n0.218974 0.832400 0.308061 S\n0.370383 0.283152 0.407436 S\n0.499464 0.999464 0.500000 S\n0.948896 0.625954 0.009907 S\n0.999464 0.499464 0.500000 S\n0.582400 0.774339 0.113426 S\n0.591753 0.275564 0.609032 S\n0.816594 0.466112 0.695965 S\n0.033152 0.125716 0.412769 S\n0.375716 0.783152 0.912769 S\n0.533152 0.120383 0.907436 S\n0.025564 0.916532 0.183811 S\n0.712947 0.620383 0.587231 S\n0.976107 0.775287 0.853123 S\n0.216112 0.020147 0.149518 S\n0.375954 0.866047 0.177058 S\n0.370537 0.038556 0.987374 S\n0.616047 0.938989 0.990093 S\n0.370629 0.520147 0.804035 S\n0.249464 0.249464 0.000000 S\n0.870537 0.883163 0.331981 S\n0.116047 0.125954 0.677058 S\n0.524339 0.910913 0.691939 S\n",
"nsites": 100,
"nelements": 3,
"elements": [
"Pr",
"Sb",
"S"
],
"chemical_system": "Pr-S-Sb",
"density": 4.909333371343123,
"density_atomic": 0.03991440208248063,
"volume": 2505.361342839515,
"volume_molar": 15.08763866124218,
"formula_full": "Pr32 Sb8 S60",
"formula_reduced": "Pr8Sb2S15",
"formula_anonymous": "A2B8C15",
"energy": -634.0476729899999,
"energy_per_atom": -6.340476729899999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -603.86767299,
"band_gap": 1.8916,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007814,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.580000Z",
"spacegroup": 110
},
{
"id": "mp-1147617",
"created_at": "2022-09-04T14:40:43.984502Z",
"structure_string": "Li24 Zn12 P16 S64\n1.0\n9.327779 0.000000 0.000000\n0.000000 11.599936 0.000000\n0.000000 0.028466 23.153552\nLi Zn P S\n24 12 16 64\ndirect\n0.250896 0.369826 0.186607 Li\n0.251234 0.377881 0.937696 Li\n0.751234 0.622119 0.062304 Li\n0.750896 0.630174 0.813393 Li\n0.498330 0.875761 0.562126 Li\n0.499460 0.375109 0.562259 Li\n0.501978 0.876207 0.312158 Li\n0.500772 0.373666 0.313406 Li\n0.999460 0.624891 0.437741 Li\n0.998330 0.124239 0.437874 Li\n0.494130 0.877109 0.062850 Li\n0.506049 0.372116 0.062380 Li\n0.999123 0.626462 0.188532 Li\n0.997379 0.123386 0.186893 Li\n0.497379 0.876614 0.813107 Li\n0.499123 0.373538 0.811468 Li\n0.006049 0.627884 0.937620 Li\n0.994130 0.122891 0.937150 Li\n0.000772 0.626334 0.686594 Li\n0.001978 0.123793 0.687842 Li\n0.503679 0.123469 0.187135 Li\n0.495157 0.626758 0.937041 Li\n0.995157 0.373242 0.062959 Li\n0.003679 0.876531 0.812865 Li\n0.499536 0.124027 0.688333 Zn\n0.494881 0.627588 0.686507 Zn\n0.499706 0.124812 0.437320 Zn\n0.501150 0.625408 0.437699 Zn\n0.999706 0.875188 0.562680 Zn\n0.001150 0.374592 0.562301 Zn\n0.502072 0.624999 0.188787 Zn\n0.999536 0.875973 0.311667 Zn\n0.994881 0.372412 0.313493 Zn\n0.504613 0.122608 0.937392 Zn\n0.004613 0.877392 0.062608 Zn\n0.002072 0.375001 0.811213 Zn\n0.250001 0.125195 0.562541 P\n0.249811 0.624950 0.562323 P\n0.247005 0.129109 0.312719 P\n0.252782 0.625223 0.312424 P\n0.750001 0.874805 0.437459 P\n0.749811 0.375050 0.437677 P\n0.250104 0.121739 0.064300 P\n0.249869 0.628026 0.061057 P\n0.753249 0.874009 0.189041 P\n0.747149 0.380317 0.186044 P\n0.253249 0.125991 0.810959 P\n0.247149 0.619683 0.813956 P\n0.750104 0.878261 0.935700 P\n0.749869 0.371974 0.938943 P\n0.747005 0.870891 0.687281 P\n0.752782 0.374777 0.687576 P\n0.136162 0.019871 0.760779 S\n0.130919 0.513530 0.759020 S\n0.135434 0.013719 0.510571 S\n0.135211 0.513667 0.510297 S\n0.630429 0.763370 0.633989 S\n0.634367 0.265617 0.636405 S\n0.134937 0.016074 0.260545 S\n0.131466 0.513296 0.260964 S\n0.635346 0.763577 0.385418 S\n0.636294 0.263492 0.385632 S\n0.131199 0.017838 0.010002 S\n0.130481 0.516861 0.011066 S\n0.632550 0.763068 0.135488 S\n0.634352 0.270528 0.135719 S\n0.631657 0.767066 0.885423 S\n0.629123 0.267870 0.885416 S\n0.364187 0.728817 0.506435 S\n0.364829 0.229043 0.506752 S\n0.363703 0.729812 0.256332 S\n0.367758 0.230390 0.258569 S\n0.863711 0.479788 0.382032 S\n0.864883 0.978458 0.381717 S\n0.371558 0.729243 0.010177 S\n0.368169 0.228226 0.007084 S\n0.872523 0.484429 0.134361 S\n0.864599 0.976934 0.131764 S\n0.366398 0.724613 0.758956 S\n0.369697 0.232455 0.757054 S\n0.869251 0.479071 0.882366 S\n0.868799 0.979406 0.883780 S\n0.865488 0.479380 0.631921 S\n0.864288 0.976027 0.632631 S\n0.135346 0.236423 0.614582 S\n0.136294 0.736508 0.614368 S\n0.130429 0.236630 0.366011 S\n0.134367 0.734383 0.363595 S\n0.635434 0.986281 0.489429 S\n0.635211 0.486333 0.489703 S\n0.131657 0.232934 0.114577 S\n0.129123 0.732130 0.114584 S\n0.636162 0.980129 0.239221 S\n0.630919 0.486470 0.240980 S\n0.132550 0.236932 0.864512 S\n0.134352 0.729472 0.864281 S\n0.631199 0.982162 0.989998 S\n0.630481 0.483139 0.988934 S\n0.634937 0.983926 0.739455 S\n0.631466 0.486704 0.739036 S\n0.364883 0.021542 0.618283 S\n0.363711 0.520212 0.617968 S\n0.364288 0.023973 0.367369 S\n0.365488 0.520620 0.368079 S\n0.864829 0.770957 0.493248 S\n0.864187 0.271183 0.493565 S\n0.368799 0.020594 0.116220 S\n0.369251 0.520929 0.117634 S\n0.869697 0.767545 0.242946 S\n0.866398 0.275387 0.241044 S\n0.364599 0.023066 0.868236 S\n0.372523 0.515571 0.865639 S\n0.868169 0.771774 0.992916 S\n0.871558 0.270757 0.989823 S\n0.867758 0.769610 0.741431 S\n0.863703 0.270188 0.743668 S\n",
"nsites": 116,
"nelements": 4,
"elements": [
"Li",
"Zn",
"P",
"S"
],
"chemical_system": "Li-P-S-Zn",
"density": 2.3193719024101624,
"density_atomic": 0.04630272196603826,
"volume": 2505.252284845861,
"volume_molar": 13.006018878149474,
"formula_full": "Li24 Zn12 P16 S64",
"formula_reduced": "Li6Zn3(PS4)4",
"formula_anonymous": "A3B4C6D16",
"energy": -529.2455191199999,
"energy_per_atom": -4.562461371724138,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -497.05351912,
"band_gap": 2.6821,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0206453,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.557000Z",
"spacegroup": 4
}
]
}