# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7b072044-7804-4983-bc35-8c63a7bf19e4/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 DyBi2IO4 / P4/mmm (123) / materials id 546266](https://mdr.nims.go.jp/datasets/b25ef101-22b4-4e76-9c05-bd81d75ae36d)

## 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/mmm"  number: 123  Hall_symbol: "-P 4 2"supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.893936689999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.893936689999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.481147699999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.143076530000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.143076530000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.856923470000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.856923470000000 ]    mass: 15.999400  - symbol: Bi # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.739992550000000 ]    mass: 208.980400  - symbol: Bi # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.260007450000000 ]    mass: 208.980400  - symbol: Dy # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 162.500000  - symbol: I  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 126.904470  reciprocal_lattice: # without 2pi  - [     0.256809516849130,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.256809516849130,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.105472463001499 ] # c*unit_cell:  lattice:  - [     3.893936690000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.893936690000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.481147699999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.143076530000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.143076530000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.856923470000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.856923470000000 ]    mass: 15.999400    reduced_to: 4  - symbol: Bi # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.739992550000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.260007450000000 ]    mass: 208.980400    reduced_to: 6  - symbol: Dy # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 162.500000    reduced_to: 7  - symbol: I  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 8supercell:  lattice:  - [    11.681810069999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.681810069999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.962295399999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.166666666666667,  0.071538265000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333333333333333,  0.166666666666667,  0.071538265000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.666666666666667,  0.166666666666667,  0.071538265000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.071538265000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.333333333333333,  0.500000000000000,  0.071538265000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.666666666666667,  0.500000000000000,  0.071538265000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.833333333333333,  0.071538265000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.333333333333333,  0.833333333333333,  0.071538265000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.666666666666667,  0.833333333333333,  0.071538265000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.166666666666667,  0.571538265000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.333333333333333,  0.166666666666667,  0.571538265000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.666666666666667,  0.166666666666667,  0.571538265000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.571538265000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.333333333333333,  0.500000000000000,  0.571538265000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 15    coordinates: [  0.666666666666667,  0.500000000000000,  0.571538265000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.833333333333333,  0.571538265000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 17    coordinates: [  0.333333333333333,  0.833333333333333,  0.571538265000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.666666666666667,  0.833333333333333,  0.571538265000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.166666666666667,  0.000000000000000,  0.071538265000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.071538265000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.833333333333333,  0.000000000000000,  0.071538265000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.166666666666667,  0.333333333333333,  0.071538265000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.333333333333333,  0.071538265000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 24    coordinates: [  0.833333333333333,  0.333333333333333,  0.071538265000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 25    coordinates: [  0.166666666666667,  0.666666666666667,  0.071538265000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.666666666666667,  0.071538265000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 27    coordinates: [  0.833333333333333,  0.666666666666667,  0.071538265000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.166666666666667,  0.000000000000000,  0.571538265000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.571538265000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 30    coordinates: [  0.833333333333333,  0.000000000000000,  0.571538265000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 31    coordinates: [  0.166666666666667,  0.333333333333333,  0.571538265000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.333333333333333,  0.571538265000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 33    coordinates: [  0.833333333333333,  0.333333333333333,  0.571538265000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.166666666666667,  0.666666666666667,  0.571538265000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.666666666666667,  0.571538265000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 36    coordinates: [  0.833333333333333,  0.666666666666667,  0.571538265000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.166666666666667,  0.428461735000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.333333333333333,  0.166666666666667,  0.428461735000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.666666666666667,  0.166666666666667,  0.428461735000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.428461735000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.333333333333333,  0.500000000000000,  0.428461735000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 42    coordinates: [  0.666666666666667,  0.500000000000000,  0.428461735000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.833333333333333,  0.428461735000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 44    coordinates: [  0.333333333333333,  0.833333333333333,  0.428461735000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 45    coordinates: [  0.666666666666667,  0.833333333333333,  0.428461735000000 ]    mass: 15.999400    reduced_to: 37  - 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symbol: O  # 70    coordinates: [  0.166666666666667,  0.666666666666667,  0.928461735000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 71    coordinates: [  0.500000000000000,  0.666666666666667,  0.928461735000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 72    coordinates: [  0.833333333333333,  0.666666666666667,  0.928461735000000 ]    mass: 15.999400    reduced_to: 55  - symbol: Bi # 73    coordinates: [  0.166666666666667,  0.166666666666667,  0.369996275000000 ]    mass: 208.980400    reduced_to: 73  - symbol: Bi # 74    coordinates: [  0.500000000000000,  0.166666666666667,  0.369996275000000 ]    mass: 208.980400    reduced_to: 73  - symbol: Bi # 75    coordinates: [  0.833333333333333,  0.166666666666667,  0.369996275000000 ]    mass: 208.980400    reduced_to: 73  - symbol: Bi # 76    coordinates: [  0.166666666666667,  0.500000000000000,  0.369996275000000 ]    mass: 208.980400    reduced_to: 73  - symbol: Bi # 77    coordinates: [  0.500000000000000,  0.500000000000000,  0.369996275000000 ]    mass: 208.980400    reduced_to: 73  - 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symbol: Dy # 126    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 162.500000    reduced_to: 109  - symbol: I  # 127    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 128    coordinates: [  0.333333333333333,  0.000000000000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 129    coordinates: [  0.666666666666667,  0.000000000000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 130    coordinates: [  0.000000000000000,  0.333333333333333,  0.250000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 131    coordinates: [  0.333333333333333,  0.333333333333333,  0.250000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 132    coordinates: [  0.666666666666667,  0.333333333333333,  0.250000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 133    coordinates: [  0.000000000000000,  0.666666666666667,  0.250000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 134    coordinates: [  0.333333333333333,  0.666666666666667,  0.250000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 135    coordinates: [  0.666666666666667,  0.666666666666667,  0.250000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 136    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 137    coordinates: [  0.333333333333333,  0.000000000000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 138    coordinates: [  0.666666666666667,  0.000000000000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 139    coordinates: [  0.000000000000000,  0.333333333333333,  0.750000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 140    coordinates: [  0.333333333333333,  0.333333333333333,  0.750000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 141    coordinates: [  0.666666666666667,  0.333333333333333,  0.750000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 142    coordinates: [  0.000000000000000,  0.666666666666667,  0.750000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 143    coordinates: [  0.333333333333333,  0.666666666666667,  0.750000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 144    coordinates: [  0.666666666666667,  0.666666666666667,  0.750000000000000 ]    mass: 126.904470    reduced_to: 127born_effective_charge:- # 1 (O)  - [ -4.033097620000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.194422140000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.486075930000000 ]- # 2 (O)  - [ -2.194422140000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -4.033097620000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.486075930000000 ]- # 3 (O)  - [ -4.033097620000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.194422140000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.486075930000000 ]- # 4 (O)  - [ -2.194422140000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -4.033097620000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.486075930000000 ]- # 5 (Bi)  - [  5.406514970000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.406514970000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.922630710000000 ]- # 6 (Bi)  - [  5.406514970000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.406514970000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.922630710000000 ]- # 7 (Dy)  - [  3.772726550000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.772726550000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.917851830000000 ]- # 8 (I)  - [ -2.130716950000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.130716950000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.818809520000000 ]dielectric_constant:  - 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