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{
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"id": "mp-696089",
"created_at": "2022-09-04T14:48:29.598108Z",
"structure_string": "Zn2 H40 S4 N4 O28\n1.0\n13.814149 0.000000 0.000000\n0.000000 6.225586 0.000000\n0.000000 2.030252 8.475351\nZn H S N O\n2 40 4 4 28\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.169976 0.776403 0.549569 H\n0.669976 0.223597 0.950431 H\n0.830024 0.223597 0.450431 H\n0.330024 0.776403 0.049569 H\n0.259175 0.637389 0.663486 H\n0.759175 0.362611 0.836514 H\n0.740825 0.362611 0.336514 H\n0.240825 0.637389 0.163486 H\n0.164305 0.493568 0.616201 H\n0.664305 0.506432 0.883799 H\n0.835695 0.506432 0.383799 H\n0.335695 0.493568 0.116201 H\n0.020361 0.815407 0.765062 H\n0.520361 0.184593 0.734938 H\n0.979639 0.184593 0.234938 H\n0.479639 0.815407 0.265062 H\n0.424653 0.656867 0.728810 H\n0.924653 0.343133 0.771190 H\n0.575347 0.343133 0.271190 H\n0.075347 0.656867 0.228810 H\n0.383305 0.885183 0.751594 H\n0.883305 0.114817 0.748406 H\n0.616695 0.114817 0.248406 H\n0.116695 0.885183 0.251594 H\n0.348112 0.661526 0.242833 H\n0.848112 0.338474 0.257167 H\n0.651888 0.338474 0.757167 H\n0.151888 0.661526 0.742833 H\n0.416822 0.033934 0.221327 H\n0.916822 0.966066 0.278673 H\n0.583178 0.966066 0.778673 H\n0.083178 0.033934 0.721327 H\n0.585760 0.654230 0.424994 H\n0.085760 0.345770 0.075006 H\n0.414240 0.345770 0.575006 H\n0.914240 0.654230 0.924994 H\n0.659534 0.708813 0.548899 H\n0.159534 0.291187 0.951101 H\n0.340466 0.291187 0.451101 H\n0.840466 0.708813 0.048899 H\n0.366595 0.239340 0.914157 S\n0.866595 0.760660 0.585843 S\n0.633405 0.760660 0.085843 S\n0.133405 0.239340 0.414157 S\n0.186109 0.640655 0.642246 N\n0.686109 0.359345 0.857754 N\n0.813891 0.359345 0.357754 N\n0.313891 0.640655 0.142246 N\n0.275502 0.369743 0.892355 O\n0.775502 0.630257 0.607645 O\n0.724498 0.630257 0.107645 O\n0.224498 0.369743 0.392355 O\n0.405659 0.233133 0.074134 O\n0.905659 0.766867 0.425866 O\n0.594341 0.766867 0.925866 O\n0.094341 0.233133 0.574134 O\n0.439082 0.352878 0.791843 O\n0.939082 0.647122 0.708157 O\n0.560918 0.647122 0.208157 O\n0.060918 0.352878 0.291843 O\n0.350482 0.011077 0.892862 O\n0.850482 0.988923 0.607138 O\n0.649518 0.988923 0.107138 O\n0.149518 0.011077 0.392862 O\n0.397723 0.800266 0.669820 O\n0.897723 0.199734 0.830180 O\n0.602277 0.199734 0.330180 O\n0.102277 0.800266 0.169820 O\n0.431556 0.903231 0.311900 O\n0.931556 0.096769 0.188100 O\n0.568444 0.096769 0.688100 O\n0.068444 0.903231 0.811900 O\n0.589097 0.706042 0.523974 O\n0.089097 0.293958 0.976026 O\n0.410903 0.293958 0.476026 O\n0.910903 0.706042 0.023974 O\n",
"nsites": 78,
"nelements": 5,
"elements": [
"Zn",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-S-Zn",
"density": 1.8302983407034592,
"density_atomic": 0.10701201373962792,
"volume": 728.8901243348494,
"volume_molar": 5.627537086305595,
"formula_full": "Zn2 H40 S4 N4 O28",
"formula_reduced": "ZnH20S2(NO7)2",
"formula_anonymous": "AB2C2D14E20",
"energy": -427.02409257,
"energy_per_atom": -5.474667853461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -406.34409257,
"band_gap": 4.6715,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007125,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:43.932000Z",
"spacegroup": 14
}
]
}