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"structure_string": "S88\n1.0\n9.021433 0.000000 0.000000\n0.000000 16.270058 0.000000\n0.000000 0.000000 20.320624\nS\n88\ndirect\n0.982183 0.413864 0.392798 S\n0.286720 0.258133 0.975883 S\n0.660080 0.083584 0.094482 S\n0.478349 0.161273 0.219390 S\n0.904131 0.428256 0.986311 S\n0.459411 0.855907 0.394415 S\n0.586922 0.178572 0.627122 S\n0.543724 0.582073 0.140759 S\n0.644541 0.719694 0.884440 S\n0.422342 0.221678 0.687826 S\n0.929837 0.530931 0.425372 S\n0.541788 0.449009 0.943673 S\n0.456276 0.082073 0.140759 S\n0.543724 0.917927 0.640759 S\n0.269858 0.881562 0.929773 S\n0.339920 0.583584 0.094482 S\n0.143843 0.969502 0.728254 S\n0.070163 0.469069 0.925372 S\n0.521651 0.838727 0.719390 S\n0.038407 0.391626 0.719511 S\n0.577658 0.721678 0.687826 S\n0.730142 0.381562 0.929773 S\n0.760549 0.368823 0.183450 S\n0.070163 0.030931 0.425372 S\n0.269858 0.618438 0.429773 S\n0.954892 0.333362 0.470320 S\n0.760549 0.131177 0.683450 S\n0.038407 0.108374 0.219511 S\n0.495494 0.472411 0.362847 S\n0.949646 0.302141 0.169415 S\n0.904131 0.071744 0.486311 S\n0.541788 0.050991 0.443673 S\n0.856157 0.030498 0.228254 S\n0.456276 0.417927 0.640759 S\n0.355459 0.219694 0.884440 S\n0.929837 0.969069 0.925372 S\n0.961593 0.891626 0.719511 S\n0.156976 0.167481 0.018007 S\n0.495494 0.027589 0.862847 S\n0.156976 0.332519 0.518007 S\n0.459411 0.644093 0.894415 S\n0.209593 0.007107 0.636148 S\n0.504506 0.527589 0.862847 S\n0.413078 0.821428 0.127122 S\n0.987682 0.275686 0.750706 S\n0.413078 0.678572 0.627122 S\n0.012318 0.724314 0.250706 S\n0.095869 0.571744 0.486311 S\n0.017817 0.913864 0.392798 S\n0.050354 0.697859 0.669415 S\n0.045108 0.833362 0.470320 S\n0.660080 0.416416 0.594482 S\n0.504506 0.972411 0.362847 S\n0.644541 0.780306 0.384440 S\n0.017817 0.586136 0.892798 S\n0.961593 0.608374 0.219511 S\n0.521651 0.661273 0.219390 S\n0.730142 0.118438 0.429773 S\n0.843024 0.667481 0.018007 S\n0.540589 0.144093 0.894415 S\n0.856157 0.469502 0.728254 S\n0.422342 0.278322 0.187826 S\n0.586922 0.321428 0.127122 S\n0.355459 0.280306 0.384440 S\n0.713280 0.741867 0.475883 S\n0.713280 0.758133 0.975883 S\n0.949646 0.197859 0.669415 S\n0.987682 0.224314 0.250706 S\n0.458212 0.550991 0.443673 S\n0.095869 0.928256 0.986311 S\n0.339920 0.916416 0.594482 S\n0.458212 0.949009 0.943673 S\n0.790407 0.507107 0.636148 S\n0.239451 0.868823 0.183450 S\n0.012318 0.775686 0.750706 S\n0.286720 0.241867 0.475883 S\n0.790407 0.992893 0.136148 S\n0.045108 0.666638 0.970320 S\n0.143843 0.530498 0.228254 S\n0.577658 0.778322 0.187826 S\n0.209593 0.492893 0.136148 S\n0.982183 0.086136 0.892798 S\n0.478349 0.338727 0.719390 S\n0.239451 0.631177 0.683450 S\n0.050354 0.802141 0.169415 S\n0.843024 0.832519 0.518007 S\n0.954892 0.166638 0.970320 S\n0.540589 0.355907 0.394415 S\n",
"nsites": 88,
"nelements": 1,
"elements": [
"S"
],
"chemical_system": "S",
"density": 1.5709463179141958,
"density_atomic": 0.029504007036183784,
"volume": 2982.6457095158835,
"volume_molar": 20.41126397717582,
"formula_full": "S88",
"formula_reduced": "S",
"formula_anonymous": "A",
"energy": -361.51170129,
"energy_per_atom": -4.108087514659091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -361.51170129,
"band_gap": 2.3018,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1215669,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.289000Z",
"spacegroup": 29
}
]
}