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"structure_string": "Ba2 Al2 Si8 N10 O6\n1.0\n2.834249 -6.915396 0.000000\n2.834249 6.915396 0.000000\n0.000000 0.000000 9.456745\nBa Al Si N O\n2 2 8 10 6\ndirect\n0.974777 0.025223 0.987623 Ba\n0.025223 0.974777 0.487623 Ba\n0.471292 0.528708 0.757540 Al\n0.528708 0.471292 0.257540 Al\n0.298374 0.701626 0.987503 Si\n0.701626 0.298374 0.487503 Si\n0.423542 0.079072 0.767502 Si\n0.920928 0.576458 0.767502 Si\n0.576458 0.920928 0.267502 Si\n0.079072 0.423542 0.267502 Si\n0.288863 0.711137 0.545979 Si\n0.711137 0.288863 0.045979 Si\n0.408583 0.591417 0.921332 N\n0.591417 0.408583 0.421332 N\n0.200728 0.799272 0.863389 N\n0.799272 0.200728 0.363389 N\n0.709179 0.290821 0.860299 N\n0.290821 0.709179 0.360299 N\n0.472346 0.025428 0.598947 N\n0.974572 0.527654 0.598947 N\n0.527654 0.974572 0.098947 N\n0.025428 0.472346 0.098947 N\n0.305350 0.199243 0.748155 O\n0.800757 0.694650 0.748155 O\n0.694650 0.800757 0.248155 O\n0.199243 0.305350 0.248155 O\n0.399489 0.600511 0.603327 O\n0.600511 0.399489 0.103327 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Ba",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-Ba-N-O-Si",
"density": 3.5358997657532627,
"density_atomic": 0.07553205500128667,
"volume": 370.70353771684125,
"volume_molar": 7.972960301288526,
"formula_full": "Ba2 Al2 Si8 N10 O6",
"formula_reduced": "BaAlSi4N5O3",
"formula_anonymous": "ABC3D4E5",
"energy": -225.73276563,
"energy_per_atom": -8.061884486785713,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.00076563,
"band_gap": 3.2165,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001093,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:10.718000Z",
"spacegroup": 36
},
{
"id": "mp-5506",
"created_at": "2022-09-04T14:42:29.540041Z",
"structure_string": "Ba4 Al8 Si8\n1.0\n4.261700 0.000000 0.000000\n0.000000 10.141215 0.000000\n0.000000 0.000000 10.944222\nBa Al Si\n4 8 8\ndirect\n0.250000 0.247783 0.174768 Ba\n0.750000 0.752217 0.825232 Ba\n0.250000 0.747783 0.325232 Ba\n0.750000 0.252217 0.674768 Ba\n0.250000 0.600680 0.047359 Al\n0.750000 0.399320 0.952641 Al\n0.250000 0.100680 0.452641 Al\n0.750000 0.899320 0.547359 Al\n0.250000 0.541634 0.618661 Al\n0.750000 0.458366 0.381339 Al\n0.250000 0.041634 0.881339 Al\n0.750000 0.958366 0.118661 Al\n0.250000 0.976012 0.655985 Si\n0.750000 0.023988 0.344015 Si\n0.250000 0.476012 0.844015 Si\n0.750000 0.523988 0.155985 Si\n0.250000 0.354767 0.458661 Si\n0.750000 0.645233 0.541339 Si\n0.250000 0.854767 0.041339 Si\n0.750000 0.145233 0.958661 Si\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ba",
"Al",
"Si"
],
"chemical_system": "Al-Ba-Si",
"density": 3.4750273675791843,
"density_atomic": 0.04228362738179754,
"volume": 472.9963165035764,
"volume_molar": 14.242251984730242,
"formula_full": "Ba4 Al8 Si8",
"formula_reduced": "Ba(AlSi)2",
"formula_anonymous": "AB2C2",
"energy": -86.43080008,
"energy_per_atom": -4.321540004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.99880008,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.461000Z",
"spacegroup": 62
}
]
}