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{
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"structure_string": "Ba4 Ca4 Tb4 Bi4 O24\n1.0\n8.570519 0.000000 0.000000\n0.000000 8.552488 0.000000\n0.000000 0.000000 8.547716\nBa Ca Tb Bi O\n4 4 4 4 24\ndirect\n0.000000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 0.000000 Ba\n-0.000000 0.500000 0.000000 Ba\n0.000000 0.500000 0.500000 Ca\n0.500000 -0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n-0.000000 -0.000000 0.500000 Ca\n0.250920 0.250873 0.255193 Tb\n0.749080 0.749127 0.255193 Tb\n0.749080 0.250873 0.744807 Tb\n0.250920 0.749127 0.744807 Tb\n0.748922 0.749494 0.743692 Bi\n0.251078 0.250506 0.743692 Bi\n0.251078 0.749494 0.256308 Bi\n0.748922 0.250506 0.256308 Bi\n0.992374 0.203997 0.300443 O\n0.007626 0.796003 0.300443 O\n0.007626 0.203997 0.699557 O\n0.992374 0.796003 0.699557 O\n0.282483 0.994563 0.222144 O\n0.282483 0.005437 0.777856 O\n0.717517 0.005437 0.222144 O\n0.717517 0.994563 0.777856 O\n0.215746 0.275096 0.992019 O\n0.784254 0.275096 0.007981 O\n0.215746 0.724904 0.007981 O\n0.784254 0.724904 0.992019 O\n0.507853 0.306745 0.207102 O\n0.492147 0.693255 0.207102 O\n0.492147 0.306745 0.792898 O\n0.507853 0.693255 0.792898 O\n0.200650 0.508082 0.303709 O\n0.200650 0.491918 0.696291 O\n0.799350 0.491918 0.303709 O\n0.799350 0.508082 0.696291 O\n0.311230 0.206986 0.505761 O\n0.688770 0.206986 0.494239 O\n0.311230 0.793014 0.494239 O\n0.688770 0.793014 0.505761 O\n",
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"nelements": 5,
"elements": [
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"O"
],
"chemical_system": "Ba-Bi-Ca-O-Tb",
"density": 6.798693943551879,
"density_atomic": 0.06384256268837457,
"volume": 626.5412651939771,
"volume_molar": 9.432799227366546,
"formula_full": "Ba4 Ca4 Tb4 Bi4 O24",
"formula_reduced": "BaCaTbBiO6",
"formula_anonymous": "ABCDE6",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -264.1918052,
"band_gap": 1.7212999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.857000Z",
"spacegroup": 16
},
{
"id": "mp-1518827",
"created_at": "2022-09-04T14:41:05.015080Z",
"structure_string": "Ba2 Ca2 Tb2 Bi2 O12\n1.0\n6.005138 -0.007686 0.013338\n-0.004744 6.082180 -0.004362\n0.022115 -0.003369 8.569396\nBa Ca Tb Bi O\n2 2 2 2 12\ndirect\n0.994337 0.033735 0.250398 Ba\n0.005663 0.966265 0.749602 Ba\n0.510028 0.539513 0.252062 Ca\n0.489972 0.460487 0.747938 Ca\n0.500000 0.000000 -0.000000 Tb\n0.000000 0.500000 0.500000 Tb\n0.000000 0.500000 -0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.203980 0.218433 0.962317 O\n0.309308 0.707409 0.559155 O\n0.796020 0.781567 0.037683 O\n0.690692 0.292591 0.440845 O\n0.288286 0.695662 0.936668 O\n0.215745 0.204893 0.531045 O\n0.711714 0.304338 0.063332 O\n0.784255 0.795107 0.468955 O\n0.433141 0.934354 0.257727 O\n0.111333 0.496716 0.241509 O\n0.566859 0.065646 0.742273 O\n0.888667 0.503284 0.758491 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Ca",
"Tb",
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"O"
],
"chemical_system": "Ba-Bi-Ca-O-Tb",
"density": 6.804805960771367,
"density_atomic": 0.06389995707113799,
"volume": 312.9892556537178,
"volume_molar": 9.424326769571572,
"formula_full": "Ba2 Ca2 Tb2 Bi2 O12",
"formula_reduced": "BaCaTbBiO6",
"formula_anonymous": "ABCDE6",
"energy": -140.33518097,
"energy_per_atom": -7.016759048500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.09118097,
"band_gap": 1.7052999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.350000Z",
"spacegroup": 2
}
]
}