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"structure_string": "Zr24 S32\n1.0\n7.316870 0.000000 0.000000\n-3.643111 6.386460 0.000000\n-0.096434 -4.136488 23.970935\nZr S\n24 32\ndirect\n0.246157 0.106665 0.627356 Zr\n0.259579 0.622846 0.621593 Zr\n0.000000 0.000000 0.500000 Zr\n0.005649 0.234713 0.255268 Zr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.500000 0.500000 Zr\n0.753843 0.893335 0.372644 Zr\n0.782875 0.642995 0.625880 Zr\n0.008343 0.781492 0.248727 Zr\n0.464378 0.237147 0.248139 Zr\n0.740421 0.377154 0.378407 Zr\n0.740520 0.348964 0.877398 Zr\n0.259480 0.651036 0.122602 Zr\n0.217125 0.357005 0.374120 Zr\n0.500000 0.000000 0.000000 Zr\n0.000000 0.000000 0.000000 Zr\n0.744109 0.883950 0.873017 Zr\n0.255891 0.116050 0.126983 Zr\n0.724190 0.115397 0.122616 Zr\n0.500000 0.500000 0.000000 Zr\n0.994351 0.765287 0.744732 Zr\n0.535622 0.762853 0.751861 Zr\n0.275810 0.884603 0.877384 Zr\n0.991657 0.218508 0.751273 Zr\n0.630896 0.815625 0.562535 S\n0.844685 0.175563 0.442766 S\n0.115211 0.302952 0.564580 S\n0.369405 0.683086 0.435062 S\n0.112901 0.561994 0.311887 S\n0.630595 0.316914 0.564938 S\n0.155315 0.824437 0.557234 S\n0.619757 0.071389 0.312028 S\n0.884789 0.697048 0.435420 S\n0.378581 0.924693 0.192083 S\n0.871083 0.435682 0.189210 S\n0.128864 0.043850 0.319487 S\n0.630403 0.321938 0.061233 S\n0.369104 0.184375 0.437465 S\n0.370240 0.442496 0.185409 S\n0.613968 0.565043 0.311012 S\n0.881359 0.683029 0.936926 S\n0.115192 0.808160 0.061645 S\n0.368963 0.196258 0.936041 S\n0.631037 0.803742 0.063959 S\n0.131336 0.058324 0.814306 S\n0.868664 0.941676 0.185694 S\n0.884808 0.191840 0.938355 S\n0.118641 0.316971 0.063074 S\n0.629760 0.557504 0.814591 S\n0.386032 0.434957 0.688988 S\n0.871136 0.956150 0.680513 S\n0.128917 0.564318 0.810790 S\n0.369597 0.678062 0.938767 S\n0.380243 0.928611 0.687972 S\n0.621419 0.075307 0.807917 S\n0.887099 0.438006 0.688113 S\n",
"nsites": 56,
"nelements": 2,
"elements": [
"Zr",
"S"
],
"chemical_system": "S-Zr",
"density": 4.766736650354742,
"density_atomic": 0.0499939575822406,
"volume": 1120.1353665166314,
"volume_molar": 12.045737227530974,
"formula_full": "Zr24 S32",
"formula_reduced": "Zr3S4",
"formula_anonymous": "A3B4",
"energy": -410.94764501,
"energy_per_atom": -7.338350803749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -394.85164501,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0477223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.547000Z",
"spacegroup": 2
}
]
}