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{
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{
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{
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"structure_string": "Mg6 Zn1 Sn1 O8\n1.0\n8.792144 -0.000000 -0.000000\n-0.000000 4.463968 0.000000\n0.000000 0.000000 4.463968\nMg Zn Sn O\n6 1 1 8\ndirect\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.237583 0.000000 0.500000 Mg\n0.762417 -0.000000 0.500000 Mg\n0.237583 0.500000 0.000000 Mg\n0.762417 0.500000 -0.000000 Mg\n-0.000000 -0.000000 0.000000 Zn\n0.500000 -0.000000 0.000000 Sn\n0.230698 -0.000000 -0.000000 O\n0.769302 0.000000 0.000000 O\n0.249112 0.500000 0.500000 O\n0.750888 0.500000 0.500000 O\n-0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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{
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"structure_string": "Li1 V4 Cu1 O12\n1.0\n4.471447 4.994999 0.000000\n-4.471447 4.994999 0.000000\n0.000000 2.092469 5.537453\nLi V Cu O\n1 4 1 12\ndirect\n0.911375 0.088625 0.000000 Li\n0.800666 0.616064 0.001265 V\n0.611137 0.792523 0.515093 V\n0.383936 0.199334 0.998735 V\n0.207477 0.388863 0.484907 V\n0.086259 0.913741 0.500000 Cu\n0.974812 0.808653 0.857601 O\n0.921108 0.384268 0.025553 O\n0.800616 0.968482 0.425201 O\n0.630664 0.634844 0.804215 O\n0.615732 0.078892 0.974447 O\n0.653620 0.639902 0.300211 O\n0.365156 0.369336 0.195785 O\n0.372573 0.918093 0.537691 O\n0.360098 0.346380 0.699789 O\n0.191347 0.025188 0.142399 O\n0.081907 0.627427 0.462309 O\n0.031518 0.199384 0.574799 O\n",
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{
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"id": "mp-1207798",
"created_at": "2022-09-04T14:42:28.981999Z",
"structure_string": "Y12 B4 Cl12\n1.0\n-5.473355 5.473355 5.473355\n5.473355 -5.473355 5.473355\n5.473355 5.473355 -5.473355\nY B Cl\n12 4 12\ndirect\n0.468681 0.484340 0.234340 Y\n0.750000 0.234340 0.265660 Y\n0.750000 0.015660 0.484340 Y\n0.234340 0.468681 0.484340 Y\n0.265660 0.750000 0.234340 Y\n0.031319 0.265660 0.015660 Y\n0.015660 0.031319 0.265660 Y\n0.484340 0.750000 0.015660 Y\n0.484340 0.234340 0.468681 Y\n0.015660 0.484340 0.750000 Y\n0.265660 0.015660 0.031319 Y\n0.234340 0.265660 0.750000 Y\n0.250000 0.250000 0.250000 B\n0.500000 0.000000 0.250000 B\n0.000000 0.250000 0.500000 B\n0.250000 0.500000 0.000000 B\n0.250000 0.755855 0.744145 Cl\n0.511710 0.505855 0.755855 Cl\n0.988290 0.744145 0.994145 Cl\n0.744145 0.250000 0.755855 Cl\n0.994145 0.988290 0.744145 Cl\n0.250000 0.994145 0.505855 Cl\n0.755855 0.511710 0.505855 Cl\n0.505855 0.250000 0.994145 Cl\n0.755855 0.744145 0.250000 Cl\n0.744145 0.994145 0.988290 Cl\n0.994145 0.505855 0.250000 Cl\n0.505855 0.755855 0.511710 Cl\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Y",
"B",
"Cl"
],
"chemical_system": "B-Cl-Y",
"density": 3.887695781049672,
"density_atomic": 0.042691084572919924,
"volume": 655.8746464305368,
"volume_molar": 14.106319434714015,
"formula_full": "Y12 B4 Cl12",
"formula_reduced": "Y3BCl3",
"formula_anonymous": "AB3C3",
"energy": -176.39365222,
"energy_per_atom": -6.299773293571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.02565222,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011576,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.153000Z",
"spacegroup": 214
}
]
}