# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b44ffad4-e02f-46c1-823e-c56820f78f2a/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 RbGaO2 / Fd-3m (227) / materials id 754596](https://mdr.nims.go.jp/datasets/ee29ed0d-4d86-42cf-b813-266d0c19bbc9)

## 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,     4.176528610000000,     4.176528610000000 ] # a  - [     4.176528610000000,     0.000000000000000,     4.176528610000000 ] # b  - [     4.176528610000000,     4.176528610000000,     0.000000000000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800  - symbol: Rb # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Ga # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 4    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 69.723000  - symbol: O  # 5    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.119716646691425,     0.119716646691425,     0.119716646691425 ] # a*  - [     0.119716646691425,    -0.119716646691425,     0.119716646691425 ] # b*  - [     0.119716646691425,     0.119716646691425,    -0.119716646691425 ] # c*unit_cell:  lattice:  - [     8.353057220000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.353057220000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.353057220000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 5    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 7    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Ga # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 10    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 12    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 14    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 16    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 22    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 23    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 24    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 25    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 26    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 27    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 29    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 20supercell:  lattice:  - [     8.353057220000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.353057220000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.353057220000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 5    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 7    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Ga # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 10    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 12    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 14    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 16    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 22    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 23    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 24    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 25    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 26    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 27    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 29    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 20displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0083075700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0015523900000000, -0.0024952600000000, -0.0024952600000000 ]  - [  -0.0006842300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0015523900000000,  0.0024952600000000,  0.0024952600000000 ]  - [   0.0009270800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0015476600000000,  0.0025180600000000, -0.0025180600000000 ]  - [   0.0009270800000000,  0.0000000000000000,  0.0000000000000000 ]  - 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