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{
"id": "mp-1209372",
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{
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{
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{
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{
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"id": "mp-557203",
"created_at": "2022-09-04T14:45:28.265377Z",
"structure_string": "Sr8 Zr8 O24\n1.0\n8.396673 0.000000 0.000000\n0.000000 8.396673 0.000000\n0.000000 0.000000 8.396673\nSr Zr O\n8 8 24\ndirect\n0.754704 0.745296 0.254704 Sr\n0.230995 0.769005 0.269005 Sr\n0.269005 0.230995 0.769005 Sr\n0.745296 0.254704 0.754704 Sr\n0.769005 0.269005 0.230995 Sr\n0.730995 0.730995 0.730995 Sr\n0.245296 0.245296 0.245296 Sr\n0.254704 0.754704 0.745296 Sr\n0.496553 0.996553 0.503447 Zr\n0.996553 0.503447 0.496553 Zr\n0.003447 0.003447 0.003447 Zr\n0.006324 0.506324 0.993676 Zr\n0.503447 0.496553 0.996553 Zr\n0.993676 0.006324 0.506324 Zr\n0.493676 0.493676 0.493676 Zr\n0.506324 0.993676 0.006324 Zr\n0.489337 0.743799 0.512494 O\n0.512494 0.489337 0.743799 O\n0.979245 0.255938 0.490558 O\n0.244062 0.509442 0.479245 O\n0.755938 0.009442 0.020755 O\n0.744062 0.990558 0.520755 O\n0.743799 0.512494 0.489337 O\n0.256201 0.012494 0.010663 O\n0.509442 0.479245 0.244062 O\n0.989337 0.756201 0.487506 O\n0.990558 0.520755 0.744062 O\n0.479245 0.244062 0.509442 O\n0.010663 0.256201 0.012494 O\n0.487506 0.989337 0.756201 O\n0.490558 0.979245 0.255938 O\n0.020755 0.755938 0.009442 O\n0.520755 0.744062 0.990558 O\n0.009442 0.020755 0.755938 O\n0.243799 0.987506 0.510663 O\n0.012494 0.010663 0.256201 O\n0.255938 0.490558 0.979245 O\n0.987506 0.510663 0.243799 O\n0.510663 0.243799 0.987506 O\n0.756201 0.487506 0.989337 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Sr",
"Zr",
"O"
],
"chemical_system": "O-Sr-Zr",
"density": 5.090274630005099,
"density_atomic": 0.06756756533736032,
"volume": 592.0000195401844,
"volume_molar": 8.912768618984353,
"formula_full": "Sr8 Zr8 O24",
"formula_reduced": "SrZrO3",
"formula_anonymous": "ABC3",
"energy": -344.94924865,
"energy_per_atom": -8.62373121625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -328.46124865,
"band_gap": 3.3637000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.61e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.373000Z",
"spacegroup": 198
}
]
}