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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-1245068",
"created_at": "2022-09-04T14:47:03.021237Z",
"structure_string": "Zn50 S50\n1.0\n11.878015 -0.109953 -0.364779\n-0.058969 13.770372 -0.206565\n-0.450170 -0.231841 14.125235\nZn S\n50 50\ndirect\n0.311621 0.799797 0.153476 Zn\n0.058498 0.942924 0.941998 Zn\n0.544207 0.009336 0.811536 Zn\n0.173174 0.260974 0.276160 Zn\n0.016553 0.717987 0.253397 Zn\n0.385931 0.415517 0.425381 Zn\n0.137628 0.214325 0.702771 Zn\n0.882847 0.829178 0.937063 Zn\n0.907900 0.562091 0.784096 Zn\n0.110946 0.294874 0.531564 Zn\n0.584371 0.128997 0.584738 Zn\n0.977026 0.969662 0.575866 Zn\n0.258661 0.326490 0.810998 Zn\n0.199173 0.540731 0.559626 Zn\n0.896656 0.504850 0.480062 Zn\n0.599478 0.221886 0.410993 Zn\n0.230573 0.167519 0.092001 Zn\n0.867124 0.083902 0.681134 Zn\n0.344555 0.906391 0.892388 Zn\n0.184221 0.373380 0.119268 Zn\n0.126366 0.712887 0.863123 Zn\n0.615568 0.906984 0.405902 Zn\n0.851338 0.332652 0.641728 Zn\n0.769279 0.029943 0.364329 Zn\n0.163278 0.122392 0.548671 Zn\n0.742487 0.016420 0.540977 Zn\n0.750782 0.849992 0.209583 Zn\n0.618967 0.720026 0.828767 Zn\n0.309149 0.964559 0.636690 Zn\n0.511974 0.089806 0.183284 Zn\n0.658733 0.476505 0.955420 Zn\n0.730109 0.577384 0.646071 Zn\n0.386802 0.219185 0.982324 Zn\n0.863682 0.010534 0.962208 Zn\n0.387377 0.060560 0.417535 Zn\n0.175278 0.203820 0.916787 Zn\n0.904923 0.432721 0.185139 Zn\n0.355196 0.602802 0.948365 Zn\n0.110369 0.511280 0.710395 Zn\n0.753065 0.731979 0.427469 Zn\n0.011335 0.394250 0.818503 Zn\n0.615819 0.451707 0.390389 Zn\n0.376072 0.311973 0.195912 Zn\n0.822445 0.663806 0.053260 Zn\n0.984560 0.129395 0.207304 Zn\n0.602373 0.395670 0.173451 Zn\n0.516615 0.789187 0.614860 Zn\n0.517113 0.860545 0.042062 Zn\n0.279430 0.668022 0.368224 Zn\n0.932677 0.661842 0.641860 Zn\n0.368593 0.109606 0.569469 S\n0.354551 0.837818 0.520450 S\n0.711276 0.017803 0.190580 S\n0.948212 0.748279 0.407292 S\n0.255487 0.602156 0.810079 S\n0.201526 0.361852 0.406006 S\n0.823130 0.089428 0.106422 S\n0.429063 0.706099 0.063436 S\n0.685256 0.781425 0.966054 S\n0.944936 0.233786 0.746831 S\n0.775800 0.441327 0.837285 S\n0.755899 0.377853 0.289743 S\n0.481010 0.010591 0.961524 S\n0.194608 0.530221 0.184657 S\n0.096227 0.763509 0.704468 S\n0.741180 0.228270 0.303415 S\n0.550830 0.351716 0.505850 S\n0.010945 0.298790 0.165325 S\n0.683511 0.845276 0.555999 S\n0.062265 0.016840 0.434952 S\n0.942085 0.115666 0.372937 S\n0.690612 0.187533 0.827516 S\n0.199542 0.781612 0.279018 S\n0.042557 0.103556 0.971248 S\n0.696642 0.411750 0.699570 S\n0.412762 0.898146 0.396450 S\n0.441556 0.170790 0.315314 S\n0.922760 0.347389 0.500371 S\n0.561229 0.645434 0.696938 S\n0.465167 0.462121 0.268940 S\n0.531236 0.242559 0.102756 S\n0.940705 0.831731 0.670524 S\n0.755120 0.045260 0.819887 S\n0.636624 0.771309 0.300265 S\n0.359430 0.580263 0.482682 S\n0.446016 0.342762 0.869777 S\n0.746139 0.515254 0.099945 S\n0.143034 0.373904 0.945898 S\n0.176125 0.096213 0.225816 S\n0.903792 0.798534 0.138039 S\n0.020610 0.635404 0.492901 S\n0.200536 0.839485 0.966049 S\n0.430626 0.882051 0.748445 S\n0.448031 0.928575 0.180163 S\n0.719944 0.574389 0.476464 S\n0.136163 0.026942 0.690909 S\n0.024505 0.566726 0.173421 S\n0.945904 0.667441 0.917735 S\n0.468981 0.458890 0.971125 S\n0.539993 0.165110 0.745206 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.507317491120556,
"density_atomic": 0.0433378329171619,
"volume": 2307.4527097638916,
"volume_molar": 13.895805015241582,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -328.70284611,
"energy_per_atom": -3.2870284611,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.55284611,
"band_gap": 0.8362,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.14e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.493000Z",
"spacegroup": 1
}
]
}