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{
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{
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"structure_string": "Zr4 Se16 Cl24\n1.0\n11.114009 0.000000 0.000000\n0.000000 11.114009 0.000000\n0.000000 0.000000 11.048019\nZr Se Cl\n4 16 24\ndirect\n0.750000 0.750000 0.250000 Zr\n0.750000 0.250000 0.750000 Zr\n0.250000 0.250000 0.250000 Zr\n0.250000 0.750000 0.750000 Zr\n0.839253 0.660747 0.830566 Se\n0.660747 0.839253 0.669434 Se\n0.644983 0.644983 0.750000 Se\n0.144983 0.855017 0.250000 Se\n0.144983 0.144983 0.750000 Se\n0.355017 0.355017 0.750000 Se\n0.339253 0.160747 0.669434 Se\n0.160747 0.339253 0.830566 Se\n0.855017 0.144983 0.250000 Se\n0.355017 0.644983 0.250000 Se\n0.855017 0.855017 0.750000 Se\n0.644983 0.355017 0.250000 Se\n0.660747 0.160747 0.169434 Se\n0.839253 0.339253 0.330566 Se\n0.160747 0.660747 0.330566 Se\n0.339253 0.839253 0.169434 Se\n0.807287 0.919595 0.110067 Cl\n0.614512 0.114512 0.860571 Cl\n0.692713 0.419595 0.889933 Cl\n0.885488 0.614512 0.139429 Cl\n0.307287 0.580405 0.889933 Cl\n0.419595 0.692713 0.610067 Cl\n0.192713 0.080405 0.110067 Cl\n0.692713 0.580405 0.389933 Cl\n0.080405 0.192713 0.389933 Cl\n0.580405 0.692713 0.110067 Cl\n0.307287 0.419595 0.389933 Cl\n0.192713 0.919595 0.610067 Cl\n0.114512 0.385488 0.139429 Cl\n0.580405 0.307287 0.610067 Cl\n0.614512 0.885488 0.360571 Cl\n0.419595 0.307287 0.110067 Cl\n0.114512 0.614512 0.639429 Cl\n0.919595 0.192713 0.889933 Cl\n0.080405 0.807287 0.889933 Cl\n0.385488 0.885488 0.860571 Cl\n0.919595 0.807287 0.389933 Cl\n0.885488 0.385488 0.639429 Cl\n0.807287 0.080405 0.610067 Cl\n0.385488 0.114512 0.360571 Cl\n",
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{
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{
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{
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{
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{
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{
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{
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"id": "mp-1207382",
"created_at": "2022-09-04T14:41:04.803487Z",
"structure_string": "Zr4 Si4 As4\n1.0\n3.593225 0.000000 0.000000\n0.000000 6.528980 0.000000\n0.000000 0.000000 9.363992\nZr Si As\n4 4 4\ndirect\n0.250000 0.727338 0.837012 Zr\n0.750000 0.272662 0.162988 Zr\n0.750000 0.772662 0.337012 Zr\n0.250000 0.227338 0.662988 Zr\n0.250000 0.616611 0.540072 Si\n0.750000 0.383389 0.459928 Si\n0.750000 0.883389 0.040072 Si\n0.250000 0.116611 0.959928 Si\n0.250000 0.614126 0.139218 As\n0.750000 0.385874 0.860782 As\n0.750000 0.885874 0.639218 As\n0.250000 0.114126 0.360782 As\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Si",
"As"
],
"chemical_system": "As-Si-Zr",
"density": 5.872689961899841,
"density_atomic": 0.054624875629013595,
"volume": 219.6801340381687,
"volume_molar": 11.024539077945994,
"formula_full": "Zr4 Si4 As4",
"formula_reduced": "ZrSiAs",
"formula_anonymous": "ABC",
"energy": -82.93182139,
"energy_per_atom": -6.910985115833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.21582139,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002332,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.592000Z",
"spacegroup": 62
}
]
}