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{
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{
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{
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"structure_string": "Er12 Ni4 Ge8\n1.0\n4.127736 0.000000 0.000000\n0.000000 11.208019 0.000000\n0.000000 0.000000 11.265809\nEr Ni Ge\n12 4 8\ndirect\n0.250000 0.373239 0.058021 Er\n0.750000 0.626761 0.941979 Er\n0.750000 0.873239 0.441979 Er\n0.250000 0.126761 0.558021 Er\n0.250000 0.696671 0.217606 Er\n0.750000 0.303329 0.782394 Er\n0.750000 0.196671 0.282394 Er\n0.250000 0.803329 0.717606 Er\n0.250000 0.441354 0.382093 Er\n0.750000 0.558646 0.617907 Er\n0.750000 0.941354 0.117907 Er\n0.250000 0.058646 0.882093 Er\n0.250000 0.133504 0.130507 Ni\n0.750000 0.866496 0.869493 Ni\n0.750000 0.633504 0.369493 Ni\n0.250000 0.366496 0.630507 Ni\n0.250000 0.687825 0.480537 Ge\n0.750000 0.312175 0.519463 Ge\n0.750000 0.187825 0.019463 Ge\n0.250000 0.812175 0.980537 Ge\n0.250000 0.002787 0.307219 Ge\n0.750000 0.997213 0.692781 Ge\n0.750000 0.502787 0.192781 Ge\n0.250000 0.497213 0.807219 Ge\n",
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{
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{
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{
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"structure_string": "La4 Sn4 O14\n1.0\n0.000000 5.410233 5.410233\n5.410233 0.000000 5.410233\n5.410233 5.410233 0.000000\nLa Sn O\n4 4 14\ndirect\n0.125000 0.125000 0.625000 La\n0.125000 0.625000 0.125000 La\n0.625000 0.125000 0.125000 La\n0.125000 0.125000 0.125000 La\n0.625000 0.625000 0.125000 Sn\n0.625000 0.125000 0.625000 Sn\n0.125000 0.625000 0.625000 Sn\n0.625000 0.625000 0.625000 Sn\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n0.543163 0.956837 0.543163 O\n0.293163 0.706837 0.293163 O\n0.543163 0.543163 0.956837 O\n0.956837 0.543163 0.543163 O\n0.543163 0.956837 0.956837 O\n0.956837 0.956837 0.543163 O\n0.956837 0.543163 0.956837 O\n0.706837 0.293163 0.293163 O\n0.293163 0.706837 0.706837 O\n0.706837 0.293163 0.706837 O\n0.293163 0.293163 0.706837 O\n0.706837 0.706837 0.293163 O\n",
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{
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{
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{
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{
"id": "mp-552191",
"created_at": "2022-09-04T14:40:25.639746Z",
"structure_string": "Ba2 Tb1 Bi1 O6\n1.0\n3.082625 5.333986 0.000000\n-3.082625 5.333986 0.000000\n0.000000 3.579774 5.051005\nBa Tb Bi O\n2 1 1 6\ndirect\n0.750956 0.750956 0.245911 Ba\n0.249044 0.249044 0.754089 Ba\n0.000000 0.000000 0.500000 Tb\n0.500000 0.500000 0.000000 Bi\n0.716150 0.227312 0.785539 O\n0.772688 0.283850 0.214461 O\n0.227312 0.716150 0.785539 O\n0.743105 0.743105 0.703564 O\n0.256895 0.256895 0.296436 O\n0.283850 0.772688 0.214461 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Tb",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-O-Tb",
"density": 7.383329571945535,
"density_atomic": 0.06020320861872477,
"volume": 166.10410357579744,
"volume_molar": 10.003022925470717,
"formula_full": "Ba2 Tb1 Bi1 O6",
"formula_reduced": "Ba2TbBiO6",
"formula_anonymous": "ABC2D6",
"energy": -70.31945859,
"energy_per_atom": -7.0319458589999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.19745859,
"band_gap": 1.7302,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.47e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.069000Z",
"spacegroup": 12
}
]
}