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"id": "mp-38819",
"created_at": "2022-09-04T14:40:58.232496Z",
"structure_string": "Ho10 Ti6 O27\n1.0\n3.802020 6.401258 0.000000\n-3.802020 6.401258 0.000000\n0.000000 4.569125 11.266879\nHo Ti O\n10 6 27\ndirect\n0.517874 0.989496 0.018445 Ho\n0.278693 0.721177 0.246792 Ho\n0.989496 0.517874 0.018445 Ho\n0.260024 0.260024 0.749490 Ho\n0.721177 0.278693 0.246792 Ho\n0.750712 0.265590 0.750891 Ho\n0.267128 0.267128 0.243308 Ho\n0.265590 0.750712 0.750891 Ho\n0.003546 0.003546 0.478743 Ho\n0.745810 0.745810 0.754052 Ho\n0.997715 0.997715 0.003931 Ti\n0.497655 0.497655 0.488719 Ti\n0.984632 0.491198 0.500370 Ti\n0.491415 0.491415 0.983530 Ti\n0.491198 0.984632 0.500370 Ti\n0.738878 0.738878 0.282112 Ti\n0.580575 0.580575 0.306468 O\n0.233270 0.907023 0.064710 O\n0.005619 0.638415 0.315396 O\n0.452148 0.452148 0.161203 O\n0.907023 0.233270 0.064710 O\n0.871368 0.276147 0.552429 O\n0.063009 0.063009 0.832389 O\n0.955818 0.379620 0.229856 O\n0.244946 0.244946 0.438390 O\n0.305213 0.305213 0.044180 O\n0.638415 0.005619 0.315396 O\n0.615295 0.228672 0.456240 O\n0.583358 0.053178 0.815499 O\n0.379620 0.955818 0.229856 O\n0.276147 0.871368 0.552429 O\n0.433520 0.986215 0.660184 O\n0.650249 0.650249 0.970649 O\n0.824148 0.824148 0.549398 O\n0.825686 0.825686 0.099894 O\n0.053178 0.583358 0.815499 O\n0.228672 0.615295 0.456240 O\n0.566288 0.566288 0.800335 O\n0.215905 0.681242 0.953298 O\n0.986215 0.433520 0.660184 O\n0.665164 0.665164 0.465994 O\n0.443867 0.443867 0.656496 O\n0.681242 0.215905 0.953298 O\n",
"nsites": 43,
"nelements": 3,
"elements": [
"Ho",
"Ti",
"O"
],
"chemical_system": "Ho-O-Ti",
"density": 7.171452313488837,
"density_atomic": 0.07840704761206115,
"volume": 548.4200886220517,
"volume_molar": 7.680611556496907,
"formula_full": "Ho10 Ti6 O27",
"formula_reduced": "Ho10Ti6O27",
"formula_anonymous": "A6B10C27",
"energy": -383.68914449,
"energy_per_atom": -8.923003360232558,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -365.14014449,
"band_gap": 1.7167999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0063984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.132000Z",
"spacegroup": 8
}
]
}