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{
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{
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{
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"structure_string": "Ba1 Li1 Y1 Cu2 O5\n1.0\n4.008727 0.078267 -0.004991\n0.078257 4.009635 -0.004753\n-0.009759 -0.009277 7.889768\nBa Li Y Cu O\n1 1 1 2 5\ndirect\n0.030983 0.031007 0.965805 Ba\n0.345976 0.345919 0.464749 Li\n0.929193 0.929122 0.465606 Y\n0.520332 0.520409 0.716185 Cu\n0.520184 0.520168 0.214726 Cu\n0.009748 0.488451 0.643373 O\n0.488455 0.009748 0.643396 O\n0.009955 0.488141 0.287672 O\n0.487986 0.009873 0.287710 O\n0.507183 0.507157 0.965363 O\n",
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"formation_energy_per_atom": null,
"energy_uncorrected": -20.00489976,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.72e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:12.227000Z",
"spacegroup": 123
},
{
"id": "mp-776655",
"created_at": "2022-09-04T14:48:30.795389Z",
"structure_string": "Ti8 O12\n1.0\n2.583901 -4.475448 0.000000\n2.583901 4.475448 0.000000\n0.000000 0.000000 9.607603\nTi O\n8 12\ndirect\n0.333333 0.666667 0.976548 Ti\n0.333333 0.666667 0.250000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.333333 0.666667 0.523452 Ti\n0.666667 0.333333 0.750000 Ti\n0.666667 0.333333 0.023452 Ti\n0.666667 0.333333 0.476548 Ti\n0.025857 0.675555 0.116417 O\n0.974143 0.649699 0.616417 O\n0.025857 0.350301 0.383583 O\n0.974143 0.324445 0.883583 O\n0.324445 0.350301 0.116417 O\n0.350301 0.324445 0.616417 O\n0.324445 0.974143 0.383583 O\n0.350301 0.025857 0.883583 O\n0.649699 0.675555 0.383583 O\n0.675555 0.649699 0.883583 O\n0.649699 0.974143 0.116417 O\n0.675555 0.025857 0.616417 O\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 4.2964101273927335,
"density_atomic": 0.09000622880186186,
"volume": 222.20684352888122,
"volume_molar": 6.6908044478310895,
"formula_full": "Ti8 O12",
"formula_reduced": "Ti2O3",
"formula_anonymous": "A2B3",
"energy": -187.02882458,
"energy_per_atom": -9.351441228999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.78482458000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9563763,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:55.075000Z",
"spacegroup": 163
}
]
}