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{
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.449000Z",
"spacegroup": 188
},
{
"id": "mp-1202235",
"created_at": "2022-09-04T14:41:32.245069Z",
"structure_string": "Ba2 Ti2 Fe4 Si4 O20\n1.0\n6.953901 0.000000 0.000000\n0.000000 5.364168 0.000000\n0.000000 0.894557 11.358752\nBa Ti Fe Si O\n2 2 4 4 20\ndirect\n0.750000 0.224562 0.564857 Ba\n0.250000 0.775438 0.435143 Ba\n0.250000 0.220442 0.660111 Ti\n0.750000 0.779558 0.339889 Ti\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.250000 0.530158 0.981654 Fe\n0.750000 0.469842 0.018346 Fe\n0.980322 0.705944 0.749976 Si\n0.480322 0.294056 0.250024 Si\n0.019678 0.294056 0.250024 Si\n0.519678 0.705944 0.749976 Si\n0.028859 0.699754 0.893564 O\n0.528859 0.300246 0.106436 O\n0.971141 0.300246 0.106436 O\n0.471141 0.699754 0.893564 O\n0.250000 0.197122 0.934286 O\n0.750000 0.802878 0.065714 O\n0.057975 0.954121 0.674981 O\n0.557975 0.045879 0.325019 O\n0.942025 0.045879 0.325019 O\n0.442025 0.954121 0.674981 O\n0.048089 0.454669 0.693429 O\n0.548089 0.545331 0.306571 O\n0.951911 0.545331 0.306571 O\n0.451911 0.454669 0.693429 O\n0.750000 0.726123 0.741040 O\n0.250000 0.273877 0.258960 O\n0.750000 0.195024 0.922180 O\n0.250000 0.804976 0.077820 O\n0.250000 0.266362 0.508653 O\n0.750000 0.733638 0.491347 O\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Ba",
"Ti",
"Fe",
"Si",
"O"
],
"chemical_system": "Ba-Fe-O-Si-Ti",
"density": 4.021392341575504,
"density_atomic": 0.07552460912083704,
"volume": 423.7029542092828,
"volume_molar": 7.973746345862923,
"formula_full": "Ba2 Ti2 Fe4 Si4 O20",
"formula_reduced": "BaTiFe2(SiO5)2",
"formula_anonymous": "ABC2D2E10",
"energy": -262.83825902,
"energy_per_atom": -8.213695594375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.07425902,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9933946,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.159000Z",
"spacegroup": 11
}
]
}