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"structure_string": "Zr10 V12 Sb36\n1.0\n6.567304 0.000000 0.000000\n0.000000 6.567304 0.000000\n-3.283652 -3.283652 30.085447\nZr V Sb\n10 12 36\ndirect\n0.362297 0.362297 0.724593 Zr\n0.637703 0.637703 0.275407 Zr\n0.887703 0.387703 0.775407 Zr\n0.612297 0.112297 0.224593 Zr\n0.087254 0.087254 0.174509 Zr\n0.912746 0.912746 0.825491 Zr\n0.162746 0.662746 0.325491 Zr\n0.337254 0.837254 0.674509 Zr\n0.000000 -0.000000 -0.000000 Zr\n0.250000 0.750000 0.500000 Zr\n0.455227 0.455227 0.910453 V\n0.544773 0.544773 0.089547 V\n0.794773 0.294773 0.589547 V\n0.705227 0.205227 0.410453 V\n0.272676 0.272676 0.545352 V\n0.727324 0.727324 0.454648 V\n0.977324 0.477324 0.954648 V\n0.522676 0.022676 0.045352 V\n0.184436 0.184436 0.368871 V\n0.815564 0.815564 0.631129 V\n0.065564 0.565564 0.131129 V\n0.434436 0.934436 0.868871 V\n0.474117 0.389638 0.471626 Sb\n0.997509 0.081988 0.471626 Sb\n0.918012 0.525883 0.528374 Sb\n0.775883 0.668012 0.028374 Sb\n0.610362 0.002491 0.528374 Sb\n0.252491 0.360362 0.028374 Sb\n0.331988 0.747509 0.971626 Sb\n0.639638 0.224117 0.971626 Sb\n0.273196 0.375000 0.250000 Sb\n0.976804 0.875000 0.250000 Sb\n0.125000 0.726804 0.750000 Sb\n0.625000 0.023196 0.750000 Sb\n0.481952 0.625359 0.583209 Sb\n0.101256 0.957850 0.583209 Sb\n0.042150 0.518048 0.416791 Sb\n0.768048 0.792150 0.916791 Sb\n0.374641 0.898744 0.416791 Sb\n0.148744 0.124641 0.916791 Sb\n0.207850 0.851256 0.083209 Sb\n0.875359 0.231952 0.083209 Sb\n0.411050 0.258118 0.135112 Sb\n0.724062 0.876994 0.135112 Sb\n0.123006 0.588950 0.864888 Sb\n0.838950 0.873006 0.364888 Sb\n0.741882 0.275938 0.864888 Sb\n0.525938 0.491882 0.364888 Sb\n0.126994 0.474062 0.635112 Sb\n0.508118 0.161050 0.635112 Sb\n0.550422 0.627907 0.808146 Sb\n0.257724 0.180239 0.808146 Sb\n0.819761 0.449578 0.191854 Sb\n0.699578 0.569761 0.691854 Sb\n0.372093 0.742276 0.191854 Sb\n0.992276 0.122093 0.691854 Sb\n0.430239 0.007724 0.308146 Sb\n0.877907 0.300422 0.308146 Sb\n",
"nsites": 58,
"nelements": 3,
"elements": [
"Zr",
"V",
"Sb"
],
"chemical_system": "Sb-V-Zr",
"density": 7.559235231389526,
"density_atomic": 0.04469894621157187,
"volume": 1297.5697396862724,
"volume_molar": 13.472668307426364,
"formula_full": "Zr10 V12 Sb36",
"formula_reduced": "Zr5(VSb3)6",
"formula_anonymous": "A5B6C18",
"energy": -364.65626206,
"energy_per_atom": -6.287176932068966,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -357.74426206,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0653687,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.466000Z",
"spacegroup": 122
},
{
"id": "mp-1215352",
"created_at": "2022-09-04T14:42:16.739924Z",
"structure_string": "Zr5 V5 Si6\n1.0\n0.003172 0.005493 -5.130438\n-3.862681 -6.690360 0.009405\n-3.699093 6.595912 -0.004703\nZr V Si\n5 5 6\ndirect\n0.750625 0.753717 0.755065 Zr\n0.750625 0.998652 0.244935 Zr\n0.250213 0.741531 0.000000 Zr\n0.249600 0.241359 0.239505 Zr\n0.249600 0.001854 0.760495 Zr\n0.500440 0.332910 0.665021 V\n0.500440 0.667889 0.334979 V\n0.999305 0.667634 0.335054 V\n0.999305 0.332581 0.664946 V\n0.750257 0.267055 0.000000 V\n0.750145 0.588055 0.000000 Si\n0.750409 0.398936 0.389863 Si\n0.750409 0.009073 0.610137 Si\n0.249753 0.400838 0.000000 Si\n0.249438 0.596621 0.595327 Si\n0.249438 0.001294 0.404673 Si\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zr",
"V",
"Si"
],
"chemical_system": "Si-V-Zr",
"density": 5.66659716834573,
"density_atomic": 0.06209207157370923,
"volume": 257.68185203816995,
"volume_molar": 9.698727401695951,
"formula_full": "Zr5 V5 Si6",
"formula_reduced": "Zr5V5Si6",
"formula_anonymous": "A5B5C6",
"energy": -131.27971226000005,
"energy_per_atom": -8.204982016250003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.70571226,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9359728,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.637000Z",
"spacegroup": 38
}
]
}