# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2e99f41c-b853-4433-81c3-1a23e51a9b8e/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 Cd(GaO2)2 / Fd-3m (227) / materials id 3443](https://mdr.nims.go.jp/datasets/a53142df-6173-44c6-8afb-476decd8c496)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Fd-3m"  number: 227  Hall_symbol: "F 4d 2 3 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     4.318178360000000,     4.318178360000000 ] # a  - [     4.318178360000000,     0.000000000000000,     4.318178360000000 ] # b  - [     4.318178360000000,     4.318178360000000,     0.000000000000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.357038290000000,  0.928885130000000,  0.357038290000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.892961710000000,  0.892961710000000,  0.892961710000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.892961710000000,  0.892961710000000,  0.321114870000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.321114870000000,  0.892961710000000,  0.892961710000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.357038290000000,  0.357038290000000,  0.928885130000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.928885130000000,  0.357038290000000,  0.357038290000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.892961710000000,  0.321114870000000,  0.892961710000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.357038290000000,  0.357038290000000,  0.357038290000000 ]    mass: 15.999400  - symbol: Ga # 9    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 69.723000  - symbol: Ga # 10    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 69.723000  - symbol: Ga # 11    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 69.723000  - symbol: Ga # 12    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 69.723000  - symbol: Cd # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000  - symbol: Cd # 14    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000  reciprocal_lattice: # without 2pi  - [    -0.115789566413371,     0.115789566413371,     0.115789566413371 ] # a*  - [     0.115789566413371,    -0.115789566413371,     0.115789566413371 ] # b*  - [     0.115789566413371,     0.115789566413371,    -0.115789566413371 ] # c*unit_cell:  lattice:  - [     8.636356720000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.636356720000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.636356720000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.142961710000000,  0.357038290000000,  0.142961710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.892961710000000,  0.392961710000000,  0.392961710000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.107038290000000,  0.607038290000000,  0.392961710000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.892961710000000,  0.607038290000000,  0.607038290000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.642961710000000,  0.642961710000000,  0.357038290000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.857038290000000,  0.642961710000000,  0.142961710000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.607038290000000,  0.892961710000000,  0.607038290000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.857038290000000,  0.857038290000000,  0.357038290000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.142961710000000,  0.857038290000000,  0.642961710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.892961710000000,  0.892961710000000,  0.892961710000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.107038290000000,  0.107038290000000,  0.892961710000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.892961710000000,  0.107038290000000,  0.107038290000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.642961710000000,  0.142961710000000,  0.857038290000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.857038290000000,  0.142961710000000,  0.642961710000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.607038290000000,  0.392961710000000,  0.107038290000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.857038290000000,  0.357038290000000,  0.857038290000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 17    coordinates: [  0.642961710000000,  0.357038290000000,  0.642961710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.392961710000000,  0.392961710000000,  0.892961710000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 19    coordinates: [  0.607038290000000,  0.607038290000000,  0.892961710000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.392961710000000,  0.607038290000000,  0.107038290000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 21    coordinates: [  0.142961710000000,  0.642961710000000,  0.857038290000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.357038290000000,  0.642961710000000,  0.642961710000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 23    coordinates: [  0.107038290000000,  0.892961710000000,  0.107038290000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.357038290000000,  0.857038290000000,  0.857038290000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 25    coordinates: [  0.642961710000000,  0.857038290000000,  0.142961710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.392961710000000,  0.892961710000000,  0.392961710000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.607038290000000,  0.107038290000000,  0.392961710000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.392961710000000,  0.107038290000000,  0.607038290000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.142961710000000,  0.142961710000000,  0.357038290000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.357038290000000,  0.142961710000000,  0.142961710000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.107038290000000,  0.392961710000000,  0.607038290000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.357038290000000,  0.357038290000000,  0.357038290000000 ]    mass: 15.999400    reduced_to: 8  - symbol: Ga # 33    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 33  - symbol: Ga # 34    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 34  - symbol: Ga # 35    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 35  - symbol: Ga # 36    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 36  - symbol: Ga # 37    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 33  - symbol: Ga # 38    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 34  - symbol: Ga # 39    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 35  - symbol: Ga # 40    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 36  - symbol: Ga # 41    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 33  - symbol: Ga # 42    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 34  - symbol: Ga # 43    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 35  - symbol: Ga # 44    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 36  - symbol: Ga # 45    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 33  - symbol: Ga # 46    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 34  - symbol: Ga # 47    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 35  - symbol: Ga # 48    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 36  - symbol: Cd # 49    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 50    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 50  - symbol: Cd # 51    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 52    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 50  - symbol: Cd # 53    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 54    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 50  - symbol: Cd # 55    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 56    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 50supercell:  lattice:  - [     8.636356720000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.636356720000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.636356720000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.142961710000000,  0.357038290000000,  0.142961710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.892961710000000,  0.392961710000000,  0.392961710000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.107038290000000,  0.607038290000000,  0.392961710000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.892961710000000,  0.607038290000000,  0.607038290000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.642961710000000,  0.642961710000000,  0.357038290000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.857038290000000,  0.642961710000000,  0.142961710000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.607038290000000,  0.892961710000000,  0.607038290000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.857038290000000,  0.857038290000000,  0.357038290000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.142961710000000,  0.857038290000000,  0.642961710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.892961710000000,  0.892961710000000,  0.892961710000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.107038290000000,  0.107038290000000,  0.892961710000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.892961710000000,  0.107038290000000,  0.107038290000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.642961710000000,  0.142961710000000,  0.857038290000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.857038290000000,  0.142961710000000,  0.642961710000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.607038290000000,  0.392961710000000,  0.107038290000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.857038290000000,  0.357038290000000,  0.857038290000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 17    coordinates: [  0.642961710000000,  0.357038290000000,  0.642961710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.392961710000000,  0.392961710000000,  0.892961710000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 19    coordinates: [  0.607038290000000,  0.607038290000000,  0.892961710000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.392961710000000,  0.607038290000000,  0.107038290000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 21    coordinates: [  0.142961710000000,  0.642961710000000,  0.857038290000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.357038290000000,  0.642961710000000,  0.642961710000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 23    coordinates: [  0.107038290000000,  0.892961710000000,  0.107038290000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.357038290000000,  0.857038290000000,  0.857038290000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 25    coordinates: [  0.642961710000000,  0.857038290000000,  0.142961710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.392961710000000,  0.892961710000000,  0.392961710000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.607038290000000,  0.107038290000000,  0.392961710000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.392961710000000,  0.107038290000000,  0.607038290000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.142961710000000,  0.142961710000000,  0.357038290000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.357038290000000,  0.142961710000000,  0.142961710000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.107038290000000,  0.392961710000000,  0.607038290000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.357038290000000,  0.357038290000000,  0.357038290000000 ]    mass: 15.999400    reduced_to: 8  - symbol: Ga # 33    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 33  - symbol: Ga # 34    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 34  - symbol: Ga # 35    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 35  - symbol: Ga # 36    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 36  - symbol: Ga # 37    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 33  - symbol: Ga # 38    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 34  - symbol: Ga # 39    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 35  - symbol: Ga # 40    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 36  - symbol: Ga # 41    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 33  - symbol: Ga # 42    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 34  - symbol: Ga # 43    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 35  - symbol: Ga # 44    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 36  - symbol: Ga # 45    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 33  - symbol: Ga # 46    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 34  - symbol: Ga # 47    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 35  - symbol: Ga # 48    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 36  - symbol: Cd # 49    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 50    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 50  - symbol: Cd # 51    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 52    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 50  - symbol: Cd # 53    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 54    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 50  - symbol: Cd # 55    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 56    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 50displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1296301900000000,  0.0345157200000000, -0.0345157200000000 ]  - [   0.0063114600000000, -0.0012655000000000, -0.0084053700000000 ]  - [  -0.0027393900000000, -0.0012250800000000, -0.0012860700000000 ]  - [  -0.0002244600000000, -0.0011197300000000, -0.0004393200000000 ]  - [   0.0026511000000000,  0.0001883500000000, -0.0001308100000000 ]  - [   0.0051388900000000, -0.0057021200000000, -0.0011138900000000 ]  - [   0.0008978700000000, -0.0001011000000000,  0.0001011000000000 ]  - [   0.0007200900000000, -0.0001817400000000, -0.0009677500000000 ]  - [  -0.0012069600000000, -0.0001424400000000,  0.0001424400000000 ]  - [  -0.0002244600000000,  0.0004393200000000,  0.0011197300000000 ]  - [  -0.0027393900000000,  0.0012860700000000,  0.0012250800000000 ]  - 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