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"structure_string": "Zr23 S32\n1.0\n7.306539 0.000000 0.000000\n-0.021310 7.328382 0.000000\n-0.034014 -0.093385 20.784448\nZr S\n23 32\ndirect\n0.749814 0.749246 0.124925 Zr\n0.995979 0.496383 0.249640 Zr\n0.251501 0.251185 0.125489 Zr\n0.749364 0.250739 0.126369 Zr\n0.998376 0.002723 0.499863 Zr\n0.502294 0.005133 0.249764 Zr\n0.750867 0.752144 0.375694 Zr\n0.250588 0.749915 0.377466 Zr\n0.500489 0.497325 0.501682 Zr\n0.506542 0.498922 0.750974 Zr\n0.499872 0.501077 0.249620 Zr\n0.250912 0.250190 0.624257 Zr\n0.746838 0.252252 0.624568 Zr\n0.247930 0.248244 0.376228 Zr\n0.495406 0.996394 0.998473 Zr\n0.001277 0.991970 0.998803 Zr\n0.501061 0.001766 0.750638 Zr\n0.750999 0.750407 0.875004 Zr\n0.252772 0.748646 0.623367 Zr\n0.747169 0.748455 0.624971 Zr\n0.994898 0.498958 0.750840 Zr\n0.004959 0.506936 0.998278 Zr\n0.748684 0.251579 0.872339 Zr\n0.250597 0.749896 0.000641 S\n0.011500 0.510479 0.124372 S\n0.495364 0.504652 0.124005 S\n0.754262 0.245666 0.251720 S\n0.239606 0.240516 0.250765 S\n0.504534 0.004740 0.376895 S\n0.002672 0.998371 0.126379 S\n0.995293 0.004398 0.372619 S\n0.489291 0.989449 0.124509 S\n0.759735 0.760579 0.249974 S\n0.246512 0.753447 0.250439 S\n0.248980 0.751244 0.499619 S\n0.750470 0.750491 0.500206 S\n0.001041 0.500550 0.619863 S\n0.510684 0.489662 0.374877 S\n0.498733 0.499811 0.626010 S\n0.995282 0.496065 0.376734 S\n0.249412 0.249507 0.499444 S\n0.750602 0.249517 0.501478 S\n0.761315 0.237850 0.750170 S\n0.245586 0.246427 0.751192 S\n0.488131 0.999540 0.875308 S\n0.999046 0.000544 0.630433 S\n0.995035 0.002731 0.876109 S\n0.498486 0.999834 0.619733 S\n0.761255 0.762258 0.750648 S\n0.246667 0.752682 0.750656 S\n0.739177 0.738390 0.999402 S\n0.502251 0.499631 0.872841 S\n0.012549 0.500507 0.875178 S\n0.253875 0.253012 0.998889 S\n0.743468 0.256967 0.999640 S\n",
"nsites": 55,
"nelements": 2,
"elements": [
"Zr",
"S"
],
"chemical_system": "S-Zr",
"density": 4.661589993811543,
"density_atomic": 0.049420187472675174,
"volume": 1112.905531376423,
"volume_molar": 12.185588659148028,
"formula_full": "Zr23 S32",
"formula_reduced": "Zr23S32",
"formula_anonymous": "A23B32",
"energy": -429.90724375,
"energy_per_atom": -7.816495340909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -413.81124375,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0279221,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.541000Z",
"spacegroup": 1
}
]
}