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{
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{
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{
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{
"id": "mp-984725",
"created_at": "2022-09-04T14:42:44.100125Z",
"structure_string": "Ba2 Tl6\n1.0\n3.897468 -6.750613 0.000000\n3.897468 6.750613 0.000000\n0.000000 0.000000 5.268888\nBa Tl\n2 6\ndirect\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.149882 0.299763 0.250000 Tl\n0.700237 0.850118 0.250000 Tl\n0.149882 0.850118 0.250000 Tl\n0.850118 0.700237 0.750000 Tl\n0.299763 0.149882 0.750000 Tl\n0.850118 0.149882 0.750000 Tl\n",
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{
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{
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{
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{
"id": "mp-1340134",
"created_at": "2022-09-04T14:44:31.247529Z",
"structure_string": "Ba2 Tl2 Zn3 Ni4 O12\n1.0\n1.859969 23.351009 0.000000\n-1.859969 23.351009 0.000000\n0.000000 0.273376 3.608939\nBa Tl Zn Ni O\n2 2 3 4 12\ndirect\n0.843692 0.843692 0.166396 Ba\n0.158562 0.158562 0.838537 Ba\n0.277887 0.277887 0.722953 Tl\n0.725265 0.725265 0.274882 Tl\n0.926804 0.926804 0.066902 Zn\n0.069494 0.069494 0.928769 Zn\n0.998928 0.998928 0.999917 Zn\n0.462276 0.462276 0.531602 Ni\n0.602268 0.602268 0.395761 Ni\n0.396255 0.396255 0.610207 Ni\n0.532188 0.532188 0.467945 Ni\n0.620997 0.620997 0.877053 O\n0.480542 0.480542 0.012037 O\n0.771295 0.771295 0.229687 O\n0.019821 0.019821 0.479330 O\n0.232150 0.232150 0.766917 O\n0.883317 0.883317 0.628452 O\n0.408549 0.408549 0.098143 O\n0.681131 0.681131 0.316377 O\n0.089095 0.089095 0.409209 O\n0.949317 0.949317 0.544761 O\n0.550995 0.550995 0.949413 O\n0.322267 0.322267 0.684750 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Ba",
"Tl",
"Zn",
"Ni",
"O"
],
"chemical_system": "Ba-Ni-O-Tl-Zn",
"density": 6.920046758797181,
"density_atomic": 0.07336804414360049,
"volume": 313.4879806115994,
"volume_molar": 8.208124981787838,
"formula_full": "Ba2 Tl2 Zn3 Ni4 O12",
"formula_reduced": "Ba2Tl2Zn3(NiO3)4",
"formula_anonymous": "A2B2C3D4E12",
"energy": -128.64628663000002,
"energy_per_atom": -5.593316810000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.23828663,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9935602,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.457000Z",
"spacegroup": 8
}
]
}