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{
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"structure_string": "Ba1 Ca1 Eu1 W1 O6\n1.0\n-0.000000 -4.221198 -4.221198\n4.221198 0.000000 -4.221198\n4.221198 -4.221198 -0.000000\nBa Ca Eu W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 -0.000000 -0.000000 Ca\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 W\n0.731369 0.268631 0.268631 O\n0.268631 0.731369 0.731369 O\n0.731369 0.268631 0.731369 O\n0.268631 0.731369 0.268631 O\n0.731369 0.731369 0.268631 O\n0.268631 0.268631 0.731369 O\n",
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{
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.647000Z",
"spacegroup": 216
},
{
"id": "mp-1518025",
"created_at": "2022-09-04T14:40:11.883811Z",
"structure_string": "Ba2 Ca2 In2 Bi2 O12\n1.0\n5.928331 0.008469 0.006029\n0.010759 6.004407 -0.007649\n0.008647 -0.010638 8.425292\nBa Ca In Bi O\n2 2 2 2 12\ndirect\n0.995013 0.034464 0.250443 Ba\n0.004987 0.965536 0.749557 Ba\n0.511788 0.546336 0.250057 Ca\n0.488212 0.453664 0.749943 Ca\n0.500000 -0.000000 -0.000000 In\n0.000000 0.500000 0.500000 In\n0.000000 0.500000 -0.000000 Bi\n0.500000 -0.000000 0.500000 Bi\n0.212753 0.218742 0.958285 O\n0.305212 0.703734 0.553999 O\n0.787247 0.781258 0.041715 O\n0.694788 0.296266 0.446001 O\n0.295123 0.698425 0.943372 O\n0.215342 0.214190 0.537476 O\n0.704877 0.301575 0.056628 O\n0.784658 0.785810 0.462524 O\n0.433359 0.941343 0.252061 O\n0.108183 0.495725 0.246571 O\n0.566641 0.058657 0.747939 O\n0.891817 0.504275 0.753429 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"In",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Ca-In-O",
"density": 6.613227823166934,
"density_atomic": 0.0666875455129466,
"volume": 299.90607460754774,
"volume_molar": 9.030382980328572,
"formula_full": "Ba2 Ca2 In2 Bi2 O12",
"formula_reduced": "BaCaInBiO6",
"formula_anonymous": "ABCDE6",
"energy": -126.26862928,
"energy_per_atom": -6.313431464,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.02462928,
"band_gap": 0.8218999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.107000Z",
"spacegroup": 2
}
]
}