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"id": "mp-938535",
"created_at": "2022-09-04T14:44:42.722786Z",
"structure_string": "Li4 Ti8 Nb4 Cu8 O36\n1.0\n6.475089 0.000000 0.000000\n-2.196136 6.148722 0.000000\n-2.095341 -3.075695 15.939569\nLi Ti Nb Cu O\n4 8 4 8 36\ndirect\n0.031438 0.948542 0.976721 Li\n0.003792 0.501612 0.832211 Li\n0.012950 0.912596 0.679356 Li\n0.069592 0.111048 0.325040 Li\n0.017397 0.491723 0.664428 Ti\n0.013896 0.010503 0.498109 Ti\n0.002692 0.513985 0.334578 Ti\n0.999949 0.990992 0.828653 Ti\n0.514510 0.506619 0.496044 Ti\n0.993097 0.482122 0.002787 Ti\n0.521812 0.509833 0.165980 Ti\n0.015037 0.015354 0.165174 Ti\n0.488206 0.490543 0.833473 Nb\n0.506769 0.998700 0.663011 Nb\n0.514393 0.002172 0.331827 Nb\n0.509901 0.995316 0.003186 Nb\n0.496476 0.998643 0.834243 Cu\n0.510396 0.499527 0.663182 Cu\n0.502747 0.002961 0.498764 Cu\n0.496211 0.497673 0.332675 Cu\n0.001261 0.501477 0.499628 Cu\n0.502166 0.501155 0.002076 Cu\n0.495877 0.998100 0.169557 Cu\n0.004817 0.500950 0.165762 Cu\n0.819909 0.301571 0.961368 O\n0.871740 0.188805 0.769977 O\n0.827289 0.713551 0.821525 O\n0.824803 0.314395 0.622714 O\n0.701032 0.871360 0.940949 O\n0.488330 0.176087 0.898509 O\n0.700128 0.523365 0.724205 O\n0.875040 0.179651 0.433676 O\n0.815396 0.688280 0.496078 O\n0.310824 0.487906 0.942040 O\n0.496790 0.818314 0.771726 O\n0.697633 0.869021 0.606226 O\n0.829480 0.306257 0.289657 O\n0.489491 0.184761 0.561575 O\n0.304927 0.131326 0.724657 O\n0.687795 0.508037 0.392855 O\n0.868362 0.181062 0.105377 O\n0.179207 0.289698 0.841662 O\n0.821017 0.687959 0.163723 O\n0.123628 0.814522 0.897543 O\n0.310655 0.487156 0.606041 O\n0.689889 0.866656 0.272898 O\n0.510464 0.818973 0.437383 O\n0.183742 0.706787 0.702040 O\n0.478946 0.179865 0.231907 O\n0.300611 0.126846 0.391033 O\n0.700573 0.523090 0.059268 O\n0.180712 0.309543 0.501831 O\n0.129277 0.824273 0.562490 O\n0.303388 0.484884 0.273352 O\n0.507367 0.815279 0.107048 O\n0.309923 0.131445 0.060733 O\n0.175151 0.688948 0.377067 O\n0.179403 0.304133 0.171096 O\n0.124546 0.818891 0.231515 O\n0.177151 0.695156 0.041791 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Nb",
"Cu",
"O"
],
"chemical_system": "Cu-Li-Nb-O-Ti",
"density": 4.8843853263882195,
"density_atomic": 0.09454619954347439,
"volume": 634.6103840208903,
"volume_molar": 6.369521767219094,
"formula_full": "Li4 Ti8 Nb4 Cu8 O36",
"formula_reduced": "LiTi2NbCu2O9",
"formula_anonymous": "ABC2D2E9",
"energy": -355.15890061000005,
"energy_per_atom": -5.919315010166668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.42690061,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0683242,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.578000Z",
"spacegroup": 1
}
]
}