# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ecf569b0-d7f5-4729-b02c-3965845bc5e6/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 Mg2TiO4 / Imma (74) / materials id 33297](https://mdr.nims.go.jp/datasets/ec0377f0-9ca3-4fb6-9251-2e55e5cf6ab0) ## 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: "Imma" number: 74 Hall_symbol: "-I 2b 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.968651070000000, 2.982816435000000, 4.243778045000000 ] # a - [ 2.968651070000000, -2.982816435000000, 4.243778045000000 ] # b - [ 2.968651070000000, 2.982816435000000, -4.243778045000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.885970230000000, 0.135970230000000, 0.750000000000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: Mg # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 4 coordinates: [ 0.114029770000000, 0.864029770000000, 0.250000000000000 ] mass: 24.305000 - symbol: O # 5 coordinates: [ 0.747955270000000, 0.273391940000000, 0.025436670000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.747955270000000, 0.722518600000000, 0.474563330000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.287740250000000, 0.273301110000000, 0.014439140000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.758861970000000, 0.273301110000000, 0.485560860000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.241138030000000, 0.726698890000000, 0.514439140000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.252044730000000, 0.277481400000000, 0.525436670000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.712259750000000, 0.726698890000000, 0.985560860000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.252044730000000, 0.726608060000000, 0.974563330000000 ] mass: 15.999400 - symbol: Ti # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 - symbol: Ti # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.167626808721134, 0.117819545390480 ] # a* - [ 0.168426665246313, 0.000000000000000, 0.117819545390480 ] # b* - [ 0.168426665246313, 0.167626808721134, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.937302140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.965632870000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.487556090000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.500000000000000, 0.250000000000000, 0.635970230000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.000000000000000, 0.250000000000000, 0.864029770000000 ] mass: 24.305000 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.000000000000000, 0.750000000000000, 0.135970230000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.364029770000000 ] mass: 24.305000 reduced_to: 4 - symbol: O # 9 coordinates: [ 0.775436670000000, 0.250000000000000, 0.497955270000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.224563330000000, 0.250000000000000, 0.497955270000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.014439140000000, 0.273301110000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.485560860000000, 0.273301110000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.500000000000000, 0.014439140000000, 0.226698890000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.275436670000000, 0.250000000000000, 0.002044730000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.485560860000000, 0.226698890000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.724563330000000, 0.250000000000000, 0.002044730000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.275436670000000, 0.750000000000000, 0.997955270000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 18 coordinates: [ 0.724563330000000, 0.750000000000000, 0.997955270000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 19 coordinates: [ 0.500000000000000, 0.514439140000000, 0.773301110000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.985560860000000, 0.773301110000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 21 coordinates: [ 0.000000000000000, 0.514439140000000, 0.726698890000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 22 coordinates: [ 0.775436670000000, 0.750000000000000, 0.502044730000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.985560860000000, 0.726698890000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 24 coordinates: [ 0.224563330000000, 0.750000000000000, 0.502044730000000 ] mass: 15.999400 reduced_to: 16 - symbol: Ti # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 26 - symbol: Ti # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 26supercell: lattice: - [ 11.874604280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.931265740000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.487556090000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.250000000000000, 0.125000000000000, 0.635970230000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.750000000000000, 0.125000000000000, 0.635970230000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.250000000000000, 0.625000000000000, 0.635970230000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.750000000000000, 0.625000000000000, 0.635970230000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.125000000000000, 0.125000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.625000000000000, 0.125000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 7 coordinates: [ 0.125000000000000, 0.625000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 8 coordinates: [ 0.625000000000000, 0.625000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 9 coordinates: [ 0.375000000000000, 0.125000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.875000000000000, 0.125000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 11 coordinates: [ 0.375000000000000, 0.625000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 12 coordinates: [ 0.875000000000000, 0.625000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 13 coordinates: [ 0.000000000000000, 0.125000000000000, 0.864029770000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.500000000000000, 0.125000000000000, 0.864029770000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 15 coordinates: [ 0.000000000000000, 0.625000000000000, 0.864029770000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 16 coordinates: [ 0.500000000000000, 0.625000000000000, 0.864029770000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 17 coordinates: [ 0.000000000000000, 0.375000000000000, 0.135970230000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 18 coordinates: [ 0.500000000000000, 0.375000000000000, 0.135970230000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 19 coordinates: [ 0.000000000000000, 0.875000000000000, 0.135970230000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 20 coordinates: [ 0.500000000000000, 0.875000000000000, 0.135970230000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 21 coordinates: [ 0.375000000000000, 0.375000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 22 coordinates: [ 0.875000000000000, 0.375000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 23 coordinates: [ 0.375000000000000, 0.875000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 24 coordinates: [ 0.875000000000000, 0.875000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 25 coordinates: [ 0.125000000000000, 0.375000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 26 coordinates: [ 0.625000000000000, 0.375000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 27 coordinates: [ 0.125000000000000, 0.875000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 28 coordinates: [ 0.625000000000000, 0.875000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 29 coordinates: [ 0.250000000000000, 0.375000000000000, 0.364029770000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 30 coordinates: [ 0.750000000000000, 0.375000000000000, 0.364029770000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 31 coordinates: [ 0.250000000000000, 0.875000000000000, 0.364029770000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 32 coordinates: [ 0.750000000000000, 0.875000000000000, 0.364029770000000 ] mass: 24.305000 reduced_to: 13 - symbol: O # 33 coordinates: [ 0.387718335000000, 0.125000000000000, 0.497955270000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.887718335000000, 0.125000000000000, 0.497955270000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.387718335000000, 0.625000000000000, 0.497955270000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.887718335000000, 0.625000000000000, 0.497955270000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.112281665000000, 0.125000000000000, 0.497955270000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.612281665000000, 0.125000000000000, 0.497955270000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.112281665000000, 0.625000000000000, 0.497955270000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.612281665000000, 0.625000000000000, 0.497955270000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.007219570000000, 0.273301110000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.500000000000000, 0.007219570000000, 0.273301110000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.507219570000000, 0.273301110000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.507219570000000, 0.273301110000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.242780430000000, 0.273301110000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.500000000000000, 0.242780430000000, 0.273301110000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.742780430000000, 0.273301110000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.500000000000000, 0.742780430000000, 0.273301110000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.250000000000000, 0.007219570000000, 0.226698890000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.750000000000000, 0.007219570000000, 0.226698890000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.250000000000000, 0.507219570000000, 0.226698890000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.750000000000000, 0.507219570000000, 0.226698890000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.137718335000000, 0.125000000000000, 0.002044730000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.637718335000000, 0.125000000000000, 0.002044730000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.137718335000000, 0.625000000000000, 0.002044730000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.637718335000000, 0.625000000000000, 0.002044730000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.250000000000000, 0.242780430000000, 0.226698890000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.750000000000000, 0.242780430000000, 0.226698890000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.250000000000000, 0.742780430000000, 0.226698890000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.750000000000000, 0.742780430000000, 0.226698890000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.362281665000000, 0.125000000000000, 0.002044730000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.862281665000000, 0.125000000000000, 0.002044730000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.362281665000000, 0.625000000000000, 0.002044730000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.862281665000000, 0.625000000000000, 0.002044730000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.137718335000000, 0.375000000000000, 0.997955270000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 66 coordinates: [ 0.637718335000000, 0.375000000000000, 0.997955270000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 67 coordinates: [ 0.137718335000000, 0.875000000000000, 0.997955270000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 68 coordinates: [ 0.637718335000000, 0.875000000000000, 0.997955270000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 69 coordinates: [ 0.362281665000000, 0.375000000000000, 0.997955270000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 70 coordinates: [ 0.862281665000000, 0.375000000000000, 0.997955270000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 71 coordinates: [ 0.362281665000000, 0.875000000000000, 0.997955270000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 72 coordinates: [ 0.862281665000000, 0.875000000000000, 0.997955270000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 73 coordinates: [ 0.250000000000000, 0.257219570000000, 0.773301110000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 74 coordinates: [ 0.750000000000000, 0.257219570000000, 0.773301110000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 75 coordinates: [ 0.250000000000000, 0.757219570000000, 0.773301110000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 76 coordinates: [ 0.750000000000000, 0.757219570000000, 0.773301110000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 77 coordinates: [ 0.250000000000000, 0.492780430000000, 0.773301110000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 78 coordinates: [ 0.750000000000000, 0.492780430000000, 0.773301110000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 79 coordinates: [ 0.250000000000000, 0.992780430000000, 0.773301110000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 80 coordinates: [ 0.750000000000000, 0.992780430000000, 0.773301110000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 81 coordinates: [ 0.000000000000000, 0.257219570000000, 0.726698890000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 82 coordinates: [ 0.500000000000000, 0.257219570000000, 0.726698890000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 83 coordinates: [ 0.000000000000000, 0.757219570000000, 0.726698890000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 84 coordinates: [ 0.500000000000000, 0.757219570000000, 0.726698890000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 85 coordinates: [ 0.387718335000000, 0.375000000000000, 0.502044730000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 86 coordinates: [ 0.887718335000000, 0.375000000000000, 0.502044730000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 87 coordinates: [ 0.387718335000000, 0.875000000000000, 0.502044730000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 88 coordinates: [ 0.887718335000000, 0.875000000000000, 0.502044730000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 89 coordinates: [ 0.000000000000000, 0.492780430000000, 0.726698890000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 90 coordinates: [ 0.500000000000000, 0.492780430000000, 0.726698890000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 91 coordinates: [ 0.000000000000000, 0.992780430000000, 0.726698890000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 92 coordinates: [ 0.500000000000000, 0.992780430000000, 0.726698890000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 93 coordinates: [ 0.112281665000000, 0.375000000000000, 0.502044730000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 94 coordinates: [ 0.612281665000000, 0.375000000000000, 0.502044730000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 95 coordinates: [ 0.112281665000000, 0.875000000000000, 0.502044730000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 96 coordinates: [ 0.612281665000000, 0.875000000000000, 0.502044730000000 ] mass: 15.999400 reduced_to: 61 - symbol: Ti # 97 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 98 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 99 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 100 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 101 - symbol: Ti # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 101 - symbol: Ti # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 101 - symbol: Ti # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 101 - symbol: Ti # 105 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 106 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 107 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 108 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 109 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 101 - symbol: Ti # 110 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 101 - symbol: Ti # 111 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 101 - symbol: Ti # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 101born_effective_charge:- # 1 (Mg) - [ 2.542488110000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.892883740000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.421724310000000 ]- # 2 (Mg) - [ 1.978476690000000, 0.000000000000000, -0.726073280000000 ] - [ 0.000000000000000, 1.858562000000000, -0.000000000000000 ] - [ -1.192466010000000, -0.000000000000000, 1.918522250000000 ]- # 3 (Mg) - [ 1.978476690000000, 0.000000000000000, 0.726073280000000 ] - [ 0.000000000000000, 1.858562000000000, 0.000000000000000 ] - [ 1.192466010000000, 0.000000000000000, 1.918522250000000 ]- # 4 (Mg) - [ 2.542488110000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.892883740000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.421724310000000 ]- # 5 (O) - [ -2.249351220000000, 0.000000000000000, 0.042794550000000 ] - [ 0.000000000000000, -3.474449860000000, -0.000000000000000 ] - [ 0.021019810000000, 0.000000000000000, -1.523472920000000 ]- # 6 (O) - [ -2.249351220000000, 0.000000000000000, -0.042794550000000 ] - 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