# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0caa09bb-ecb9-41ff-b174-15564cc906af/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for TiZn2O4 / P4_122 (91) / materials id 542737](https://mdr.nims.go.jp/datasets/5fa6f950-79b9-496b-81ef-a82865b7d1ea) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P4_122" number: 91 Hall_symbol: "P 4w 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.002227930000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.002227930000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.372764480000001 ] # c points: - symbol: Zn # 1 coordinates: [ 0.252827250000000, 0.252827250000000, 0.375000000000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.747172750000000, 0.252827250000000, 0.625000000000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.252827250000000, 0.747172750000000, 0.125000000000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.747172750000000, 0.747172750000000, 0.875000000000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.244230030000000, 0.000000000000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.755769970000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.244230030000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.000000000000000, 0.755769970000000, 0.500000000000000 ] mass: 65.380000 - symbol: Ti # 9 coordinates: [ 0.500000000000000, 0.238682160000000, 0.000000000000000 ] mass: 47.867000 - symbol: Ti # 10 coordinates: [ 0.761317840000000, 0.500000000000000, 0.250000000000000 ] mass: 47.867000 - symbol: Ti # 11 coordinates: [ 0.238682160000000, 0.500000000000000, 0.750000000000000 ] mass: 47.867000 - symbol: Ti # 12 coordinates: [ 0.500000000000000, 0.761317840000000, 0.500000000000000 ] mass: 47.867000 - symbol: O # 13 coordinates: [ 0.975609190000000, 0.735303880000000, 0.249665360000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.264696120000000, 0.975609190000000, 0.499665360000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.735303880000000, 0.024390810000000, 0.999665360000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.975609190000000, 0.264696120000000, 0.250334640000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.024390810000000, 0.735303880000000, 0.750334640000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.024390810000000, 0.264696120000000, 0.749665360000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.735303880000000, 0.975609190000000, 0.500334640000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.264696120000000, 0.024390810000000, 0.000334640000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.514894610000000, 0.265993870000000, 0.233454170000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.734006130000000, 0.514894610000000, 0.483454170000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.265993870000000, 0.485105390000000, 0.983454170000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.514894610000000, 0.734006130000000, 0.266545830000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.485105390000000, 0.265993870000000, 0.766545830000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.485105390000000, 0.734006130000000, 0.733454170000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.265993870000000, 0.514894610000000, 0.516545830000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.734006130000000, 0.485105390000000, 0.016545830000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.166604802693656, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.166604802693656, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.119434865555898 ] # c*unit_cell: lattice: - [ 6.002227930000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.002227930000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.372764480000001 ] # c points: - symbol: Zn # 1 coordinates: [ 0.252827250000000, 0.252827250000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.747172750000000, 0.252827250000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.252827250000000, 0.747172750000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.747172750000000, 0.747172750000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.244230030000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.755769970000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.244230030000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.000000000000000, 0.755769970000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 8 - symbol: Ti # 9 coordinates: [ 0.500000000000000, 0.238682160000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 10 coordinates: [ 0.761317840000000, 0.500000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 10 - symbol: Ti # 11 coordinates: [ 0.238682160000000, 0.500000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 11 - symbol: Ti # 12 coordinates: [ 0.500000000000000, 0.761317840000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.975609190000000, 0.735303880000000, 0.249665360000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.264696120000000, 0.975609190000000, 0.499665360000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.735303880000000, 0.024390810000000, 0.999665360000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.975609190000000, 0.264696120000000, 0.250334640000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.024390810000000, 0.735303880000000, 0.750334640000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.024390810000000, 0.264696120000000, 0.749665360000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.735303880000000, 0.975609190000000, 0.500334640000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.264696120000000, 0.024390810000000, 0.000334640000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.514894610000000, 0.265993870000000, 0.233454170000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.734006130000000, 0.514894610000000, 0.483454170000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.265993870000000, 0.485105390000000, 0.983454170000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.514894610000000, 0.734006130000000, 0.266545830000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.485105390000000, 0.265993870000000, 0.766545830000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.485105390000000, 0.734006130000000, 0.733454170000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.265993870000000, 0.514894610000000, 0.516545830000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.734006130000000, 0.485105390000000, 0.016545830000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 12.004455860000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.004455860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.372764480000001 ] # c points: - symbol: Zn # 1 coordinates: [ 0.126413625000000, 0.126413625000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.626413625000000, 0.126413625000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.126413625000000, 0.626413625000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.626413625000000, 0.626413625000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.373586375000000, 0.126413625000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.873586375000000, 0.126413625000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 7 coordinates: [ 0.373586375000000, 0.626413625000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 8 coordinates: [ 0.873586375000000, 0.626413625000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 9 coordinates: [ 0.126413625000000, 0.373586375000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.626413625000000, 0.373586375000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 11 coordinates: [ 0.126413625000000, 0.873586375000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 12 coordinates: [ 0.626413625000000, 0.873586375000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 13 coordinates: [ 0.373586375000000, 0.373586375000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.873586375000000, 0.373586375000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 15 coordinates: [ 0.373586375000000, 0.873586375000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 16 coordinates: [ 0.873586375000000, 0.873586375000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 17 coordinates: [ 0.000000000000000, 0.122115015000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.500000000000000, 0.122115015000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 19 coordinates: [ 0.000000000000000, 0.622115015000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 20 coordinates: [ 0.500000000000000, 0.622115015000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 21 coordinates: [ 0.377884985000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.877884985000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 23 coordinates: [ 0.377884985000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 24 coordinates: [ 0.877884985000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 25 coordinates: [ 0.122115015000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 26 coordinates: [ 0.622115015000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 27 coordinates: [ 0.122115015000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 28 coordinates: [ 0.622115015000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 29 coordinates: [ 0.000000000000000, 0.377884985000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 30 coordinates: [ 0.500000000000000, 0.377884985000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 31 coordinates: [ 0.000000000000000, 0.877884985000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 32 coordinates: [ 0.500000000000000, 0.877884985000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 29 - symbol: Ti # 33 coordinates: [ 0.250000000000000, 0.119341080000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 33 - symbol: Ti # 34 coordinates: [ 0.750000000000000, 0.119341080000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 33 - symbol: Ti # 35 coordinates: [ 0.250000000000000, 0.619341080000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 33 - symbol: Ti # 36 coordinates: [ 0.750000000000000, 0.619341080000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 33 - symbol: Ti # 37 coordinates: [ 0.380658920000000, 0.250000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 37 - symbol: Ti # 38 coordinates: [ 0.880658920000000, 0.250000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 37 - symbol: Ti # 39 coordinates: [ 0.380658920000000, 0.750000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 37 - symbol: Ti # 40 coordinates: [ 0.880658920000000, 0.750000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 37 - symbol: Ti # 41 coordinates: [ 0.119341080000000, 0.250000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 41 - symbol: Ti # 42 coordinates: [ 0.619341080000000, 0.250000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 41 - symbol: Ti # 43 coordinates: [ 0.119341080000000, 0.750000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 41 - symbol: Ti # 44 coordinates: [ 0.619341080000000, 0.750000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 41 - symbol: Ti # 45 coordinates: [ 0.250000000000000, 0.380658920000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 45 - symbol: Ti # 46 coordinates: [ 0.750000000000000, 0.380658920000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 45 - symbol: Ti # 47 coordinates: [ 0.250000000000000, 0.880658920000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 45 - symbol: Ti # 48 coordinates: [ 0.750000000000000, 0.880658920000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.487804595000000, 0.367651940000000, 0.249665360000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.987804595000000, 0.367651940000000, 0.249665360000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.487804595000000, 0.867651940000000, 0.249665360000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.987804595000000, 0.867651940000000, 0.249665360000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.132348060000000, 0.487804595000000, 0.499665360000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.632348060000000, 0.487804595000000, 0.499665360000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.132348060000000, 0.987804595000000, 0.499665360000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.632348060000000, 0.987804595000000, 0.499665360000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.367651940000000, 0.012195405000000, 0.999665360000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.867651940000000, 0.012195405000000, 0.999665360000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.367651940000000, 0.512195405000000, 0.999665360000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.867651940000000, 0.512195405000000, 0.999665360000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.487804595000000, 0.132348060000000, 0.250334640000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.987804595000000, 0.132348060000000, 0.250334640000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.487804595000000, 0.632348060000000, 0.250334640000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.987804595000000, 0.632348060000000, 0.250334640000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.012195405000000, 0.367651940000000, 0.750334640000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.512195405000000, 0.367651940000000, 0.750334640000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.012195405000000, 0.867651940000000, 0.750334640000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.512195405000000, 0.867651940000000, 0.750334640000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.012195405000000, 0.132348060000000, 0.749665360000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.512195405000000, 0.132348060000000, 0.749665360000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.012195405000000, 0.632348060000000, 0.749665360000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.512195405000000, 0.632348060000000, 0.749665360000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.367651940000000, 0.487804595000000, 0.500334640000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.867651940000000, 0.487804595000000, 0.500334640000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.367651940000000, 0.987804595000000, 0.500334640000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.867651940000000, 0.987804595000000, 0.500334640000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.132348060000000, 0.012195405000000, 0.000334640000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.632348060000000, 0.012195405000000, 0.000334640000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.132348060000000, 0.512195405000000, 0.000334640000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.632348060000000, 0.512195405000000, 0.000334640000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.257447305000000, 0.132996935000000, 0.233454170000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.757447305000000, 0.132996935000000, 0.233454170000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.257447305000000, 0.632996935000000, 0.233454170000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.757447305000000, 0.632996935000000, 0.233454170000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.367003065000000, 0.257447305000000, 0.483454170000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.867003065000000, 0.257447305000000, 0.483454170000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.367003065000000, 0.757447305000000, 0.483454170000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.867003065000000, 0.757447305000000, 0.483454170000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.132996935000000, 0.242552695000000, 0.983454170000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.632996935000000, 0.242552695000000, 0.983454170000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.132996935000000, 0.742552695000000, 0.983454170000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.632996935000000, 0.742552695000000, 0.983454170000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.257447305000000, 0.367003065000000, 0.266545830000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.757447305000000, 0.367003065000000, 0.266545830000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.257447305000000, 0.867003065000000, 0.266545830000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.757447305000000, 0.867003065000000, 0.266545830000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.242552695000000, 0.132996935000000, 0.766545830000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.742552695000000, 0.132996935000000, 0.766545830000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.242552695000000, 0.632996935000000, 0.766545830000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.742552695000000, 0.632996935000000, 0.766545830000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.242552695000000, 0.367003065000000, 0.733454170000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.742552695000000, 0.367003065000000, 0.733454170000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.242552695000000, 0.867003065000000, 0.733454170000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.742552695000000, 0.867003065000000, 0.733454170000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.132996935000000, 0.257447305000000, 0.516545830000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.632996935000000, 0.257447305000000, 0.516545830000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.132996935000000, 0.757447305000000, 0.516545830000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.632996935000000, 0.757447305000000, 0.516545830000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.367003065000000, 0.242552695000000, 0.016545830000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.867003065000000, 0.242552695000000, 0.016545830000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.367003065000000, 0.742552695000000, 0.016545830000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.867003065000000, 0.742552695000000, 0.016545830000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Zn) - [ 2.497895340000000, -0.126444200000000, 0.265383190000000 ] - [ -0.126444200000000, 2.497895340000000, -0.265383190000000 ] - [ -0.099102710000000, 0.099102710000000, 2.477259810000000 ]- # 2 (Zn) - [ 2.497895340000000, 0.126444200000000, 0.265383190000000 ] - [ 0.126444200000000, 2.497895340000000, 0.265383190000000 ] - [ -0.099102710000000, -0.099102710000000, 2.477259810000000 ]- # 3 (Zn) - [ 2.497895340000000, 0.126444200000000, -0.265383190000000 ] - [ 0.126444200000000, 2.497895340000000, -0.265383190000000 ] - [ 0.099102710000000, 0.099102710000000, 2.477259810000000 ]- # 4 (Zn) - [ 2.497895340000000, -0.126444200000000, -0.265383190000000 ] - [ -0.126444200000000, 2.497895340000000, 0.265383190000000 ] - [ 0.099102710000000, -0.099102710000000, 2.477259810000000 ]- # 5 (Zn) - [ 2.864694300000000, 0.000000000000000, -0.618271280000000 ] - [ 0.000000000000000, 1.650300010000000, 0.000000000000000 ] - [ -0.469305850000000, 0.000000000000000, 2.179114850000000 ]- # 6 (Zn) - [ 1.650300010000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.864694300000000, -0.618271280000000 ] - [ 0.000000000000000, -0.469305850000000, 2.179114850000000 ]- # 7 (Zn) - [ 1.650300010000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.864694300000000, 0.618271280000000 ] - [ 0.000000000000000, 0.469305850000000, 2.179114850000000 ]- # 8 (Zn) - [ 2.864694300000000, 0.000000000000000, 0.618271280000000 ] - [ 0.000000000000000, 1.650300010000000, 0.000000000000000 ] - [ 0.469305850000000, 0.000000000000000, 2.179114850000000 ]- # 9 (Ti) - [ 5.432066460000000, 0.000000000000000, 0.969226810000000 ] - [ 0.000000000000000, 4.951157800000000, 0.000000000000000 ] - [ 1.234741750000000, 0.000000000000000, 5.417498830000000 ]- # 10 (Ti) - [ 4.951157800000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.432066460000000, 0.969226810000000 ] - [ 0.000000000000000, 1.234741750000000, 5.417498830000000 ]- # 11 (Ti) - [ 4.951157800000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.432066460000000, -0.969226810000000 ] - [ 0.000000000000000, -1.234741750000000, 5.417498830000000 ]- # 12 (Ti) - [ 5.432066460000000, 0.000000000000000, -0.969226810000000 ] - [ 0.000000000000000, 4.951157800000000, 0.000000000000000 ] - [ -1.234741750000000, 0.000000000000000, 5.417498830000000 ]- # 13 (O) - [ -2.876151640000000, -0.794824920000000, 0.226190620000000 ] - [ -0.760835150000000, -2.592744750000000, -0.003591910000000 ] - [ 0.249259310000000, -0.158237080000000, -1.805215650000000 ]- # 14 (O) - [ -2.592744750000000, 0.760835150000000, 0.003591910000000 ] - [ 0.794824920000000, -2.876151640000000, 0.226190620000000 ] - [ 0.158237080000000, 0.249259310000000, -1.805215650000000 ]- # 15 (O) - [ -2.592744750000000, 0.760835150000000, -0.003591910000000 ] - [ 0.794824920000000, -2.876151640000000, -0.226190620000000 ] - [ -0.158237080000000, -0.249259310000000, -1.805215650000000 ]- # 16 (O) - [ -2.876151640000000, 0.794824920000000, -0.226190620000000 ] - [ 0.760835150000000, -2.592744750000000, -0.003591910000000 ] - [ -0.249259310000000, -0.158237080000000, -1.805215650000000 ]- # 17 (O) - [ -2.876151640000000, 0.794824920000000, 0.226190620000000 ] - [ 0.760835150000000, -2.592744750000000, 0.003591910000000 ] - [ 0.249259310000000, 0.158237080000000, -1.805215650000000 ]- # 18 (O) - [ -2.876151640000000, -0.794824920000000, -0.226190620000000 ] - [ -0.760835150000000, -2.592744750000000, 0.003591910000000 ] - [ -0.249259310000000, 0.158237080000000, -1.805215650000000 ]- # 19 (O) - [ -2.592744750000000, -0.760835150000000, 0.003591910000000 ] - [ -0.794824920000000, -2.876151640000000, -0.226190620000000 ] - [ 0.158237080000000, -0.249259310000000, -1.805215650000000 ]- # 20 (O) - [ -2.592744750000000, -0.760835150000000, -0.003591910000000 ] - [ -0.794824920000000, -2.876151640000000, 0.226190620000000 ] - [ -0.158237080000000, 0.249259310000000, -1.805215650000000 ]- # 21 (O) - [ -2.326770800000000, -0.563561610000000, -0.090389780000000 ] - [ -0.487546290000000, -2.151337420000000, -0.241872220000000 ] - [ -0.078944280000000, -0.298569740000000, -3.231721100000000 ]- # 22 (O) - [ -2.151337420000000, 0.487546290000000, 0.241872220000000 ] - [ 0.563561610000000, -2.326770800000000, -0.090389780000000 ] - [ 0.298569740000000, -0.078944280000000, -3.231721100000000 ]- # 23 (O) - [ -2.151337420000000, 0.487546290000000, -0.241872220000000 ] - [ 0.563561610000000, -2.326770800000000, 0.090389780000000 ] - [ -0.298569740000000, 0.078944280000000, -3.231721100000000 ]- # 24 (O) - [ -2.326770800000000, 0.563561610000000, 0.090389780000000 ] - [ 0.487546290000000, -2.151337420000000, -0.241872220000000 ] - [ 0.078944280000000, -0.298569740000000, -3.231721100000000 ]- # 25 (O) - [ -2.326770800000000, 0.563561610000000, -0.090389780000000 ] - [ 0.487546290000000, -2.151337420000000, 0.241872220000000 ] - [ -0.078944280000000, 0.298569740000000, -3.231721100000000 ]- # 26 (O) - [ -2.326770800000000, -0.563561610000000, 0.090389780000000 ] - [ -0.487546290000000, -2.151337420000000, 0.241872220000000 ] - [ 0.078944280000000, 0.298569740000000, -3.231721100000000 ]- # 27 (O) - [ -2.151337420000000, -0.487546290000000, 0.241872220000000 ] - [ -0.563561610000000, -2.326770800000000, 0.090389780000000 ] - [ 0.298569740000000, 0.078944280000000, -3.231721100000000 ]- # 28 (O) - [ -2.151337420000000, -0.487546290000000, -0.241872220000000 ] - [ -0.563561610000000, -2.326770800000000, -0.090389780000000 ] - [ -0.298569740000000, -0.078944280000000, -3.231721100000000 ]dielectric_constant: - [ 5.445078460000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.445078460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.486410100000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0992837900000000, 0.0005085500000000, -0.0003245600000000 ] - 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