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{
"id": "mp-1245034",
"created_at": "2022-09-04T14:48:12.584683Z",
"structure_string": "Zn50 S50\n1.0\n13.635668 -0.321780 -0.332921\n-0.357091 13.980664 -1.296172\n-0.395427 -1.323362 13.140628\nZn S\n50 50\ndirect\n0.439278 0.875959 0.302008 Zn\n0.184369 0.647858 0.606644 Zn\n0.360289 0.798657 0.658968 Zn\n0.968595 0.282409 0.530799 Zn\n0.350180 0.528145 0.745617 Zn\n0.357955 0.107909 0.737798 Zn\n0.644241 0.073515 0.323726 Zn\n0.547223 0.729686 0.506699 Zn\n0.079281 0.527941 0.868525 Zn\n0.609039 0.445795 0.734328 Zn\n0.877980 0.799403 0.296064 Zn\n0.726600 0.849446 0.367137 Zn\n0.313183 0.825802 0.076632 Zn\n0.729209 0.073865 0.994418 Zn\n0.106241 0.193474 0.058834 Zn\n0.038702 0.708899 0.711308 Zn\n0.122785 0.299695 0.811643 Zn\n0.713069 0.226431 0.205509 Zn\n0.860207 0.364886 0.823855 Zn\n0.555807 0.014591 0.580585 Zn\n0.772309 0.700890 0.608685 Zn\n0.423413 0.494518 0.442020 Zn\n0.597726 0.637976 0.883914 Zn\n0.532414 0.850472 0.815634 Zn\n0.733218 0.182425 0.603527 Zn\n0.609318 0.333044 0.451210 Zn\n0.513775 0.383680 0.256797 Zn\n0.960972 0.173896 0.920368 Zn\n0.030216 0.667264 0.494725 Zn\n0.932602 0.087185 0.608217 Zn\n0.301286 0.059711 0.454461 Zn\n0.216075 0.792456 0.903471 Zn\n0.960529 0.919769 0.597245 Zn\n0.243362 0.227229 0.276444 Zn\n0.375208 0.624390 0.187406 Zn\n0.207326 0.441090 0.219700 Zn\n0.511904 0.264278 0.025805 Zn\n0.116146 0.871484 0.312716 Zn\n0.927558 0.895242 0.889527 Zn\n0.941704 0.456244 0.592520 Zn\n0.118805 0.395560 0.589583 Zn\n0.125128 0.086490 0.889776 Zn\n0.176333 0.943981 0.063752 Zn\n0.061208 0.624578 0.218357 Zn\n0.962297 0.783852 0.040695 Zn\n0.787468 0.849392 0.995365 Zn\n0.940696 0.354715 0.174007 Zn\n0.362042 0.166243 -0.000044 Zn\n0.887000 0.490564 0.367087 Zn\n0.795247 0.591834 0.809427 Zn\n0.068244 0.695228 0.897068 S\n0.666706 0.329647 0.609889 S\n0.237504 0.184647 0.832253 S\n0.017330 0.817693 0.434068 S\n0.926104 0.501684 0.768833 S\n0.248862 0.112077 0.113140 S\n0.364134 0.895431 0.832834 S\n0.581803 0.948555 0.393788 S\n0.904827 0.807239 0.704865 S\n0.850091 0.039784 0.885714 S\n0.569964 0.423432 0.111587 S\n0.173481 0.146546 0.400709 S\n0.293161 0.685780 0.757693 S\n0.667241 0.617629 0.705088 S\n0.583035 0.479547 0.408047 S\n0.102142 0.926142 0.886085 S\n0.801164 0.381849 0.249196 S\n0.707717 0.415660 0.882595 S\n0.082487 0.401726 0.973655 S\n0.878288 0.581360 0.526597 S\n0.134204 0.221931 0.545426 S\n0.681289 0.226311 0.032129 S\n0.342976 0.446249 0.571802 S\n0.959814 0.233140 0.754536 S\n0.188815 0.439884 0.760502 S\n0.737626 0.560437 0.962426 S\n0.703434 0.971458 0.112537 S\n0.572232 0.215887 0.304858 S\n0.051228 0.911514 0.164005 S\n0.785554 0.072412 0.232877 S\n0.696735 0.718256 0.452896 S\n0.923415 0.680943 0.156461 S\n0.416977 0.109854 0.583193 S\n0.485918 0.504551 0.839701 S\n0.212381 0.579397 0.154829 S\n0.284446 0.924150 0.331897 S\n0.518206 0.563576 0.131666 S\n0.280637 0.739027 0.495426 S\n0.050238 0.538461 0.349483 S\n0.212338 0.490368 0.504665 S\n0.613908 0.803277 0.946578 S\n0.519847 0.854008 0.640303 S\n0.853217 0.161884 0.481107 S\n0.445451 0.770965 0.151335 S\n0.430028 0.041017 0.871790 S\n0.341300 0.371032 0.287785 S\n0.939145 0.353508 0.995238 S\n0.696982 0.057250 0.674897 S\n0.396843 0.662698 0.421679 S\n0.093892 0.305977 0.209742 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.26591372828797,
"density_atomic": 0.040354950424858566,
"volume": 2478.010726000055,
"volume_molar": 14.922929396762122,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -333.83444226,
"energy_per_atom": -3.3383444226,
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"energy_uncorrected": -308.68444226,
"band_gap": 1.2531,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.635000Z",
"spacegroup": 1
},
{
"id": "mp-1245197",
"created_at": "2022-09-04T14:47:04.655808Z",
"structure_string": "Zn50 S50\n1.0\n13.846688 -0.450528 -0.239406\n-0.429982 12.375967 0.422482\n-0.221103 0.448969 14.188749\nZn S\n50 50\ndirect\n0.562784 0.944524 0.553803 Zn\n0.385545 0.540310 0.934753 Zn\n0.852482 0.255483 0.795886 Zn\n0.640473 0.353954 0.940541 Zn\n0.017713 0.094449 0.427205 Zn\n0.577843 0.210109 0.463931 Zn\n0.850090 0.826084 0.524737 Zn\n0.624217 0.868027 0.110013 Zn\n0.424605 0.265544 0.634527 Zn\n0.760541 0.032995 0.949915 Zn\n0.664007 0.417655 0.636436 Zn\n0.629546 0.087002 0.041438 Zn\n0.822317 0.508533 0.117807 Zn\n0.957735 0.972526 0.742188 Zn\n0.441241 0.488925 0.779203 Zn\n0.627754 0.597544 0.245851 Zn\n0.040936 0.863274 0.553156 Zn\n0.141901 0.844315 0.065363 Zn\n0.083628 0.159427 0.135359 Zn\n0.350493 0.830914 0.466184 Zn\n0.032438 0.204498 0.911200 Zn\n0.624150 0.163550 0.754997 Zn\n0.703645 0.416754 0.401724 Zn\n0.732774 0.911777 0.726276 Zn\n0.325130 0.986758 0.908919 Zn\n0.142363 0.666912 0.909210 Zn\n0.812628 0.634621 0.551446 Zn\n0.399732 0.550826 0.208812 Zn\n0.793069 0.077035 0.435450 Zn\n0.389917 0.281365 0.926612 Zn\n0.128891 0.968137 0.258975 Zn\n0.019639 0.571451 0.545999 Zn\n0.168622 0.521892 0.394935 Zn\n0.193316 0.299403 0.055939 Zn\n0.072326 0.503832 0.128569 Zn\n0.354756 0.966238 0.074961 Zn\n0.551485 0.016918 0.303401 Zn\n0.894614 0.543523 0.882202 Zn\n0.249240 0.042866 0.621032 Zn\n0.154170 0.306826 0.235984 Zn\n0.485459 0.534339 0.456276 Zn\n0.594933 0.593855 0.025490 Zn\n0.205620 0.294411 0.653528 Zn\n0.947738 0.534708 0.300665 Zn\n0.967758 0.211873 0.586362 Zn\n0.285129 0.798988 0.705004 Zn\n0.853927 0.859998 0.257176 Zn\n0.953946 0.697242 0.965841 Zn\n0.134178 0.528192 0.710172 Zn\n0.944717 0.787850 0.694471 Zn\n0.515877 0.991872 0.146619 S\n0.160728 0.131118 0.983638 S\n0.542530 0.375233 0.397326 S\n0.952091 0.362435 0.956265 S\n0.090328 0.328957 0.765784 S\n0.900522 0.092844 0.857348 S\n0.088254 0.444424 0.976012 S\n0.730692 0.501930 0.978712 S\n0.736778 0.957090 0.567771 S\n0.975171 0.602806 0.697037 S\n0.756073 0.743888 0.801709 S\n0.421961 0.697856 0.647115 S\n0.340640 0.382866 0.035770 S\n0.753223 0.786842 0.936920 S\n0.042973 0.642623 0.396043 S\n0.666628 0.145045 0.346561 S\n0.602114 0.771992 0.969711 S\n0.350776 0.660296 0.063289 S\n0.362507 0.650118 0.517063 S\n0.647529 0.000781 0.823822 S\n0.777545 0.504397 0.275628 S\n0.706554 0.328521 0.781530 S\n0.060341 0.068253 0.620225 S\n-0.000032 0.382936 0.238785 S\n0.257106 0.458759 0.282213 S\n0.218521 0.869664 0.555736 S\n0.495914 0.651374 0.322272 S\n0.790663 0.447214 0.540487 S\n0.539567 0.206655 0.939015 S\n0.958180 0.341857 0.689664 S\n0.243586 0.633715 0.793812 S\n0.068841 0.832295 0.918675 S\n0.506885 0.450261 0.626538 S\n0.939972 0.054427 0.137270 S\n0.895296 0.941662 0.392063 S\n0.149837 0.455118 0.557688 S\n0.454167 0.973240 0.427520 S\n0.720041 0.770397 0.205891 S\n0.343601 0.310137 0.770854 S\n0.152932 0.111821 0.343705 S\n0.539189 0.482676 0.142505 S\n0.200480 0.650492 0.067530 S\n0.247327 0.891091 0.185028 S\n0.334813 0.967419 0.753594 S\n0.556314 0.771810 0.630029 S\n0.952963 0.634891 0.126096 S\n0.286795 0.209067 0.547505 S\n0.906451 0.223925 0.440190 S\n0.542185 0.138210 0.612438 S\n0.993482 0.900435 0.168213 S\n",
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"spacegroup": 1
},
{
"id": "mp-556395",
"created_at": "2022-09-04T14:46:15.697715Z",
"structure_string": "Zn8 S8\n1.0\n1.926538 -3.336862 0.000000\n1.926538 3.336862 0.000000\n0.000000 0.000000 25.208123\nZn S\n8 8\ndirect\n0.333333 0.666667 0.125041 Zn\n0.000000 0.000000 0.000057 Zn\n0.666667 0.333333 0.625040 Zn\n0.666667 0.333333 0.875050 Zn\n0.000000 0.000000 0.750031 Zn\n0.333333 0.666667 0.500043 Zn\n0.000000 0.000000 0.375042 Zn\n0.666667 0.333333 0.250041 Zn\n0.666667 0.333333 0.343760 S\n0.666667 0.333333 0.718721 S\n0.333333 0.666667 0.218762 S\n0.000000 0.000000 0.843755 S\n0.666667 0.333333 0.968794 S\n0.000000 0.000000 0.093750 S\n0.333333 0.666667 0.593759 S\n0.000000 0.000000 0.468753 S\n",
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"elements": [
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],
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"density": 3.9952277543108226,
"density_atomic": 0.04936664938964858,
"volume": 324.10544766189764,
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"formula_full": "Zn8 S8",
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"spacegroup": 156
},
{
"id": "mp-1245216",
"created_at": "2022-09-04T14:39:19.392071Z",
"structure_string": "Zn50 S50\n1.0\n11.860548 -0.095675 -0.412960\n-0.038202 13.708630 -0.121844\n-0.506687 -0.144852 14.083961\nZn S\n50 50\ndirect\n0.306597 0.801444 0.142419 Zn\n0.054352 0.942677 0.949441 Zn\n0.537823 0.011766 0.812780 Zn\n0.180484 0.255398 0.274662 Zn\n0.022213 0.729323 0.254308 Zn\n0.381251 0.413528 0.428707 Zn\n0.136049 0.213698 0.707860 Zn\n0.874934 0.835460 0.938900 Zn\n0.910963 0.560649 0.783587 Zn\n0.111863 0.296679 0.536352 Zn\n0.581675 0.141212 0.584067 Zn\n0.978899 0.977594 0.593198 Zn\n0.258770 0.333469 0.811148 Zn\n0.199428 0.538906 0.554123 Zn\n0.893364 0.503263 0.479494 Zn\n0.599819 0.223413 0.410538 Zn\n0.223162 0.150985 0.084383 Zn\n0.847732 0.090847 0.677985 Zn\n0.343257 0.906529 0.896744 Zn\n0.186017 0.364713 0.122089 Zn\n0.124283 0.715192 0.869517 Zn\n0.612241 0.903958 0.401031 Zn\n0.858899 0.334106 0.646692 Zn\n0.766156 0.028301 0.358926 Zn\n0.166726 0.123914 0.554269 Zn\n0.729974 0.023002 0.533240 Zn\n0.749564 0.845316 0.204453 Zn\n0.601765 0.742692 0.823154 Zn\n0.316903 0.963929 0.636187 Zn\n0.514155 0.086685 0.179755 Zn\n0.661417 0.478824 0.953539 Zn\n0.734340 0.580398 0.648426 Zn\n0.387215 0.210061 0.982409 Zn\n0.864742 0.019591 0.962191 Zn\n0.390196 0.057498 0.413962 Zn\n0.177360 0.207785 0.912239 Zn\n0.902739 0.427056 0.187208 Zn\n0.360926 0.602877 0.945067 Zn\n0.116354 0.508995 0.709029 Zn\n0.757440 0.734413 0.428972 Zn\n0.015447 0.394440 0.822192 Zn\n0.609878 0.457542 0.390478 Zn\n0.377552 0.307874 0.196592 Zn\n0.853593 0.652360 0.057909 Zn\n0.988389 0.126993 0.215888 Zn\n0.599717 0.397139 0.171121 Zn\n0.520910 0.785181 0.608511 Zn\n0.525496 0.860711 0.042200 Zn\n0.264227 0.621034 0.322066 Zn\n0.939596 0.661825 0.642140 Zn\n0.370239 0.109957 0.564421 S\n0.356804 0.837682 0.523552 S\n0.713875 0.015839 0.187245 S\n0.951832 0.750290 0.408382 S\n0.251941 0.607295 0.811224 S\n0.199537 0.354870 0.405014 S\n0.829046 0.091027 0.109603 S\n0.431125 0.705669 0.060295 S\n0.681381 0.789879 0.962575 S\n0.944695 0.231141 0.753888 S\n0.780722 0.439464 0.839571 S\n0.753057 0.380762 0.289799 S\n0.473647 0.017813 0.961810 S\n0.188177 0.530001 0.182115 S\n0.090115 0.768618 0.710552 S\n0.745145 0.231714 0.309173 S\n0.548599 0.351866 0.505152 S\n0.010822 0.295511 0.165549 S\n0.685882 0.848398 0.554034 S\n0.059445 0.016421 0.446902 S\n0.940796 0.113815 0.378250 S\n0.677717 0.193065 0.833056 S\n0.208804 0.773768 0.274388 S\n0.047785 0.106575 0.973254 S\n0.703162 0.412813 0.701383 S\n0.410328 0.894433 0.396072 S\n0.446032 0.168452 0.311936 S\n0.923044 0.345812 0.502746 S\n0.565360 0.647189 0.697934 S\n0.464078 0.463493 0.265933 S\n0.530576 0.243341 0.102519 S\n0.932077 0.833125 0.674874 S\n0.746979 0.052419 0.823835 S\n0.639407 0.768389 0.299251 S\n0.348064 0.578855 0.465734 S\n0.446748 0.341765 0.868922 S\n0.750083 0.515032 0.098001 S\n0.149379 0.378706 0.950729 S\n0.179329 0.090448 0.227540 S\n0.905155 0.800361 0.134474 S\n0.020187 0.633141 0.492691 S\n0.200097 0.840446 0.973716 S\n0.435193 0.875367 0.756477 S\n0.451957 0.925159 0.178536 S\n0.718969 0.576113 0.478087 S\n0.148300 0.026087 0.697954 S\n0.018054 0.567099 0.184257 S\n0.941025 0.672500 0.913741 S\n0.472356 0.457587 0.968655 S\n0.533061 0.168259 0.743300 S\n",
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},
{
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