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"structure_string": "Zr2 S4 O30\n1.0\n-1.495695 6.962738 -0.233599\n-0.337230 0.142473 7.630898\n12.747405 -1.794240 -0.829793\nZr S O\n2 4 30\ndirect\n0.823011 0.544192 0.807840 Zr\n0.176989 0.455808 0.192161 Zr\n0.691750 0.319781 0.606692 S\n0.308250 0.680219 0.393308 S\n0.747292 0.278507 0.994878 S\n0.252708 0.721493 0.005122 S\n0.946419 0.833337 0.683282 O\n0.053581 0.166663 0.316718 O\n0.776089 0.437099 0.932008 O\n0.223911 0.562901 0.067992 O\n0.818489 0.122951 0.949978 O\n0.181511 0.877049 0.050022 O\n0.838814 0.296447 0.727454 O\n0.161186 0.703553 0.272546 O\n0.307362 0.369375 0.741242 O\n0.692638 0.630625 0.258758 O\n0.188692 0.469541 0.688352 O\n0.811308 0.530459 0.311648 O\n0.100094 0.659987 0.885482 O\n0.899906 0.340013 0.114518 O\n0.666881 0.521733 0.631495 O\n0.333119 0.478267 0.368505 O\n0.845075 0.899349 0.600982 O\n0.154925 0.100651 0.399018 O\n0.788888 0.285318 0.525563 O\n0.211112 0.714682 0.474437 O\n0.398075 0.951722 0.776346 O\n0.601925 0.048278 0.223654 O\n0.582529 0.714017 0.801699 O\n0.417471 0.285983 0.198301 O\n0.559238 0.891910 0.776050 O\n0.440762 0.108090 0.223950 O\n0.548664 0.278083 0.998492 O\n0.451336 0.721917 0.001508 O\n0.506543 0.220381 0.585001 O\n0.493457 0.779619 0.414999 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Zr",
"S",
"O"
],
"chemical_system": "O-S-Zr",
"density": 2.00353601061386,
"density_atomic": 0.05493439041866528,
"volume": 655.3271953258652,
"volume_molar": 10.962423928078817,
"formula_full": "Zr2 S4 O30",
"formula_reduced": "ZrS2O15",
"formula_anonymous": "AB2C15",
"energy": -216.21902139,
"energy_per_atom": -6.0060839275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.21902139,
"band_gap": 0.0382,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9991186,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.628000Z",
"spacegroup": 2
}
]
}