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{
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{
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"structure_string": "Zn50 S50\n1.0\n13.359083 0.089887 -0.229538\n0.092171 13.974025 -1.188842\n-0.203894 -1.128437 12.999354\nZn S\n50 50\ndirect\n0.424873 0.707680 0.850905 Zn\n0.199783 0.082155 0.740201 Zn\n0.508225 0.447251 0.884043 Zn\n0.279962 0.198165 0.535978 Zn\n0.070076 0.975469 0.117025 Zn\n0.805134 0.490191 0.530760 Zn\n0.081634 0.199725 0.835308 Zn\n0.576028 0.807938 0.834462 Zn\n0.925850 0.401803 0.889484 Zn\n0.249820 0.285222 0.825749 Zn\n0.656949 0.143784 0.078146 Zn\n0.900158 0.863338 0.090495 Zn\n0.345422 0.706646 0.545524 Zn\n0.196261 0.930998 0.457738 Zn\n0.936815 0.772947 0.582310 Zn\n0.721597 0.164023 0.841977 Zn\n0.481285 0.290650 0.502384 Zn\n0.861340 0.110454 0.270070 Zn\n0.532934 0.879206 0.056920 Zn\n0.084549 0.314146 0.711101 Zn\n0.370232 0.875807 0.647901 Zn\n0.502203 0.873933 0.362494 Zn\n0.919927 0.223479 0.698567 Zn\n0.730530 0.906945 0.681701 Zn\n0.390627 0.093165 0.325183 Zn\n0.412423 0.906088 0.908074 Zn\n0.135342 0.888364 0.961713 Zn\n0.534450 0.615317 0.716784 Zn\n0.545365 0.091896 0.557232 Zn\n0.806588 0.932247 0.957889 Zn\n0.600765 0.495128 0.146173 Zn\n0.010847 0.618785 0.822104 Zn\n0.496529 0.107875 0.789490 Zn\n0.919978 0.169183 0.059917 Zn\n0.299788 0.957588 0.235349 Zn\n0.023493 0.031951 0.823507 Zn\n0.815251 0.376199 0.287786 Zn\n0.741887 0.429178 0.702077 Zn\n0.234802 0.486755 0.601086 Zn\n0.730855 0.554905 0.954189 Zn\n0.131210 0.627886 0.516969 Zn\n0.760422 0.313190 0.531924 Zn\n0.224802 0.497861 0.976704 Zn\n0.744210 0.768763 0.470637 Zn\n0.094425 0.363797 0.122591 Zn\n0.565343 0.615446 0.364415 Zn\n0.118208 0.492633 0.261155 Zn\n0.414456 0.667735 0.144718 Zn\n0.131370 0.755375 0.316343 Zn\n0.254158 0.758145 0.722064 Zn\n0.527122 0.690984 0.571283 S\n0.017429 0.123093 0.191733 S\n0.432614 0.834021 0.183828 S\n0.973223 0.602420 0.134860 S\n0.238406 0.644010 0.094150 S\n0.347686 0.249124 0.391613 S\n0.782567 0.230382 0.174593 S\n0.485738 0.619805 0.979036 S\n0.461914 0.541981 0.232863 S\n0.963354 0.774899 0.768477 S\n0.642602 0.056762 0.697321 S\n0.816185 0.158332 0.553072 S\n0.617416 0.340885 0.414079 S\n0.280527 0.792248 0.910035 S\n0.153797 0.616952 0.698075 S\n0.835057 0.901621 0.548002 S\n0.138732 0.905752 0.276412 S\n0.940236 0.416421 0.418763 S\n0.547530 0.834678 0.639731 S\n0.771622 0.964998 0.232745 S\n0.794222 0.302449 0.804410 S\n0.740358 0.827033 0.820574 S\n0.863308 0.070990 0.903090 S\n0.854695 0.506232 0.108622 S\n0.645975 0.422545 0.988932 S\n0.172239 0.076430 0.563854 S\n0.546061 0.037071 0.388030 S\n0.006695 0.546033 0.390178 S\n0.562625 0.457034 0.717903 S\n0.634516 0.491294 0.457568 S\n0.576652 0.189600 0.941588 S\n0.843709 0.537638 0.823990 S\n0.631563 0.757604 0.339289 S\n0.290225 0.557568 0.467469 S\n0.088198 0.783087 0.490136 S\n0.006030 0.283209 0.984636 S\n0.760763 0.523090 0.239531 S\n0.175579 0.338150 0.578992 S\n0.899406 0.201242 0.434324 S\n0.958336 0.700857 0.035635 S\n0.223713 0.622136 0.249681 S\n0.357097 0.009600 0.787941 S\n0.352984 0.849551 0.459156 S\n0.680539 0.982357 0.102718 S\n0.814835 0.654455 0.559766 S\n0.439350 0.209804 0.644887 S\n0.084192 0.471043 0.865081 S\n0.082172 0.871145 0.778705 S\n0.352630 0.390480 0.930450 S\n0.621111 0.692113 0.990843 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.360750690787165,
"density_atomic": 0.04152679427576929,
"volume": 2408.0837864807104,
"volume_molar": 14.501819524060622,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -328.78809677,
"energy_per_atom": -3.2878809676999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.63809677,
"band_gap": 0.8844000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.471000Z",
"spacegroup": 1
},
{
"id": "mp-1202182",
"created_at": "2022-09-04T14:46:23.033490Z",
"structure_string": "Zn18 S18\n1.0\n-1.937720 -3.356230 0.000000\n1.937720 -3.356230 0.000000\n0.000000 -2.237487 56.502738\nZn S\n18 18\ndirect\n0.999994 0.999994 0.000018 Zn\n0.944435 0.944435 0.166696 Zn\n0.888880 0.888880 0.333361 Zn\n0.833328 0.833328 0.500017 Zn\n0.777774 0.777774 0.666678 Zn\n0.722211 0.722211 0.833368 Zn\n0.648147 0.648147 0.055558 Zn\n0.592580 0.592580 0.222259 Zn\n0.518514 0.518514 0.444459 Zn\n0.481473 0.481473 0.555582 Zn\n0.425920 0.425920 0.722240 Zn\n0.351848 0.351848 0.944456 Zn\n0.296296 0.296296 0.111113 Zn\n0.240731 0.240731 0.277807 Zn\n0.203688 0.203688 0.388936 Zn\n0.129627 0.129627 0.611120 Zn\n0.074062 0.074062 0.777815 Zn\n0.037028 0.037028 0.888916 Zn\n0.986122 0.986122 0.041634 S\n0.930568 0.930568 0.208295 S\n0.875003 0.875003 0.374991 S\n0.819445 0.819445 0.541665 S\n0.763908 0.763908 0.708277 S\n0.708341 0.708341 0.874977 S\n0.634274 0.634274 0.097179 S\n0.578719 0.578719 0.263842 S\n0.504656 0.504656 0.486032 S\n0.467603 0.467603 0.597192 S\n0.412058 0.412058 0.763825 S\n0.337965 0.337965 0.986105 S\n0.282424 0.282424 0.152728 S\n0.226880 0.226880 0.319360 S\n0.189827 0.189827 0.430518 S\n0.115755 0.115755 0.652736 S\n0.060213 0.060213 0.819362 S\n0.023176 0.023176 0.930473 S\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9643150856882876,
"density_atomic": 0.048984679958258726,
"volume": 734.9236543073599,
"volume_molar": 12.293926928034727,
"formula_full": "Zn18 S18",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -134.96416207,
"energy_per_atom": -3.749004501944444,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -125.91016207,
"band_gap": 1.993,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.458000Z",
"spacegroup": 160
}
]
}