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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-1207478",
"created_at": "2022-09-04T14:47:18.959036Z",
"structure_string": "Zr2 Cl8 O32\n1.0\n4.144648 6.840847 0.000000\n-4.144648 6.840847 0.000000\n0.000000 4.689225 13.090771\nZr Cl O\n2 8 32\ndirect\n0.466562 0.416814 0.172987 Zr\n0.416814 0.466562 0.672987 Zr\n0.649696 0.111329 0.333836 Cl\n0.111329 0.649696 0.833836 Cl\n0.761093 0.241171 0.011216 Cl\n0.241171 0.761093 0.511216 Cl\n0.428269 0.806052 0.081353 Cl\n0.806052 0.428269 0.581353 Cl\n0.070793 0.470861 0.243257 Cl\n0.470861 0.070793 0.743257 Cl\n0.554625 0.111064 0.252266 O\n0.111064 0.554625 0.752266 O\n0.196140 0.525987 0.283314 O\n0.525987 0.196140 0.783314 O\n0.882420 0.043985 0.036310 O\n0.043985 0.882420 0.536310 O\n0.546495 0.073502 0.433181 O\n0.073502 0.546495 0.933181 O\n0.847674 0.986376 0.318271 O\n0.986376 0.847674 0.818271 O\n0.369586 0.675132 0.049482 O\n0.675132 0.369586 0.549482 O\n0.329043 0.801196 0.408380 O\n0.801196 0.329043 0.908380 O\n0.220140 0.373952 0.156453 O\n0.373952 0.220140 0.656453 O\n0.619603 0.322225 0.305619 O\n0.322225 0.619603 0.805619 O\n0.493170 0.678487 0.181562 O\n0.678487 0.493170 0.681562 O\n0.012515 0.336563 0.319137 O\n0.336563 0.012515 0.819137 O\n0.352529 0.761315 0.584755 O\n0.761315 0.352529 0.084755 O\n0.638213 0.919846 0.703980 O\n0.919846 0.638213 0.203980 O\n0.585956 0.830503 0.009111 O\n0.830503 0.585956 0.509111 O\n0.267839 0.979265 0.100488 O\n0.979265 0.267839 0.600488 O\n0.550058 0.272357 0.041041 O\n0.272357 0.550058 0.541041 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Zr",
"Cl",
"O"
],
"chemical_system": "Cl-O-Zr",
"density": 2.187855561493796,
"density_atomic": 0.05657916573149652,
"volume": 742.3227164450645,
"volume_molar": 10.643742589947012,
"formula_full": "Zr2 Cl8 O32",
"formula_reduced": "Zr(ClO4)4",
"formula_anonymous": "AB4C16",
"energy": -225.40796692,
"energy_per_atom": -5.366856355238095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.42396692,
"band_gap": 4.457599999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.32e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.382000Z",
"spacegroup": 9
}
]
}