# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/18a4d131-a59a-4c33-a951-acfe48476e94/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 Zn(RhO2)2 / Fd-3m (227) / materials id 5146](https://mdr.nims.go.jp/datasets/bf1e782c-807e-4e3d-b5c5-25c6c3a42e65)

## 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,     4.248309820000000,     4.248309820000000 ] # a  - [     4.248309820000000,     0.000000000000000,     4.248309820000000 ] # b  - [     4.248309820000000,     4.248309820000000,     0.000000000000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.885708240000000,  0.885708240000000,  0.885708240000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.364291760000000,  0.907124720000000,  0.364291760000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.364291760000000,  0.364291760000000,  0.907124720000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.907124720000000,  0.364291760000000,  0.364291760000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.885708240000000,  0.885708240000000,  0.342875280000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.342875280000000,  0.885708240000000,  0.885708240000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.364291760000000,  0.364291760000000,  0.364291760000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.885708240000000,  0.342875280000000,  0.885708240000000 ]    mass: 15.999400  - symbol: Zn # 9    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 65.380000  - symbol: Zn # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000  - symbol: Rh # 11    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 102.905500  - symbol: Rh # 12    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 102.905500  - symbol: Rh # 13    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 102.905500  - symbol: Rh # 14    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 102.905500  reciprocal_lattice: # without 2pi  - [    -0.117693864427242,     0.117693864427242,     0.117693864427242 ] # a*  - [     0.117693864427242,    -0.117693864427242,     0.117693864427242 ] # b*  - [     0.117693864427242,     0.117693864427242,    -0.117693864427242 ] # c*unit_cell:  lattice:  - [     8.496619640000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.496619640000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.496619640000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.885708240000000,  0.885708240000000,  0.885708240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.135708240000000,  0.864291760000000,  0.635708240000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.135708240000000,  0.635708240000000,  0.864291760000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.364291760000000,  0.635708240000000,  0.635708240000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.614291760000000,  0.114291760000000,  0.385708240000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.385708240000000,  0.114291760000000,  0.614291760000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.864291760000000,  0.864291760000000,  0.364291760000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.614291760000000,  0.885708240000000,  0.614291760000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.885708240000000,  0.385708240000000,  0.385708240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.135708240000000,  0.364291760000000,  0.135708240000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.135708240000000,  0.135708240000000,  0.364291760000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.364291760000000,  0.135708240000000,  0.135708240000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.614291760000000,  0.614291760000000,  0.885708240000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.385708240000000,  0.614291760000000,  0.114291760000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.864291760000000,  0.364291760000000,  0.864291760000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.614291760000000,  0.385708240000000,  0.114291760000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 17    coordinates: [  0.385708240000000,  0.885708240000000,  0.385708240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.635708240000000,  0.864291760000000,  0.135708240000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 19    coordinates: [  0.635708240000000,  0.635708240000000,  0.364291760000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.864291760000000,  0.635708240000000,  0.135708240000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 21    coordinates: [  0.114291760000000,  0.114291760000000,  0.885708240000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.885708240000000,  0.114291760000000,  0.114291760000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 23    coordinates: [  0.364291760000000,  0.864291760000000,  0.864291760000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.114291760000000,  0.885708240000000,  0.114291760000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 25    coordinates: [  0.385708240000000,  0.385708240000000,  0.885708240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.635708240000000,  0.364291760000000,  0.635708240000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.635708240000000,  0.135708240000000,  0.864291760000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.864291760000000,  0.135708240000000,  0.635708240000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.114291760000000,  0.614291760000000,  0.385708240000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.885708240000000,  0.614291760000000,  0.614291760000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.364291760000000,  0.364291760000000,  0.364291760000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.114291760000000,  0.385708240000000,  0.614291760000000 ]    mass: 15.999400    reduced_to: 8  - symbol: Zn # 33    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 33  - symbol: Zn # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 34  - symbol: Zn # 35    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 33  - symbol: Zn # 36    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 34  - symbol: Zn # 37    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 33  - symbol: Zn # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 34  - symbol: Zn # 39    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 33  - symbol: Zn # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 34  - symbol: Rh # 41    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 102.905500    reduced_to: 41  - symbol: Rh # 42    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 102.905500    reduced_to: 42  - symbol: Rh # 43    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 102.905500    reduced_to: 43  - symbol: Rh # 44    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 102.905500    reduced_to: 44  - symbol: Rh # 45    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 102.905500    reduced_to: 41  - symbol: Rh # 46    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 102.905500    reduced_to: 42  - symbol: Rh # 47    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 102.905500    reduced_to: 43  - symbol: Rh # 48    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 102.905500    reduced_to: 44  - symbol: Rh # 49    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 102.905500    reduced_to: 41  - symbol: Rh # 50    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 102.905500    reduced_to: 42  - symbol: Rh # 51    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 102.905500    reduced_to: 43  - symbol: Rh # 52    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 102.905500    reduced_to: 44  - symbol: Rh # 53    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 102.905500    reduced_to: 41  - symbol: Rh # 54    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 102.905500    reduced_to: 42  - symbol: Rh # 55    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 102.905500    reduced_to: 43  - symbol: Rh # 56    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 102.905500    reduced_to: 44supercell:  lattice:  - [     8.496619640000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.496619640000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.496619640000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.885708240000000,  0.885708240000000,  0.885708240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.135708240000000,  0.864291760000000,  0.635708240000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.135708240000000,  0.635708240000000,  0.864291760000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.364291760000000,  0.635708240000000,  0.635708240000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.614291760000000,  0.114291760000000,  0.385708240000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.385708240000000,  0.114291760000000,  0.614291760000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.864291760000000,  0.864291760000000,  0.364291760000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.614291760000000,  0.885708240000000,  0.614291760000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.885708240000000,  0.385708240000000,  0.385708240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.135708240000000,  0.364291760000000,  0.135708240000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.135708240000000,  0.135708240000000,  0.364291760000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.364291760000000,  0.135708240000000,  0.135708240000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.614291760000000,  0.614291760000000,  0.885708240000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.385708240000000,  0.614291760000000,  0.114291760000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.864291760000000,  0.364291760000000,  0.864291760000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.614291760000000,  0.385708240000000,  0.114291760000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 17    coordinates: [  0.385708240000000,  0.885708240000000,  0.385708240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.635708240000000,  0.864291760000000,  0.135708240000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 19    coordinates: [  0.635708240000000,  0.635708240000000,  0.364291760000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.864291760000000,  0.635708240000000,  0.135708240000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 21    coordinates: [  0.114291760000000,  0.114291760000000,  0.885708240000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.885708240000000,  0.114291760000000,  0.114291760000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 23    coordinates: [  0.364291760000000,  0.864291760000000,  0.864291760000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.114291760000000,  0.885708240000000,  0.114291760000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 25    coordinates: [  0.385708240000000,  0.385708240000000,  0.885708240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.635708240000000,  0.364291760000000,  0.635708240000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.635708240000000,  0.135708240000000,  0.864291760000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.864291760000000,  0.135708240000000,  0.635708240000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.114291760000000,  0.614291760000000,  0.385708240000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.885708240000000,  0.614291760000000,  0.614291760000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.364291760000000,  0.364291760000000,  0.364291760000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.114291760000000,  0.385708240000000,  0.614291760000000 ]    mass: 15.999400    reduced_to: 8  - symbol: Zn # 33    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 33  - symbol: Zn # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 34  - symbol: Zn # 35    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 33  - symbol: Zn # 36    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 34  - symbol: Zn # 37    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 33  - symbol: Zn # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 34  - symbol: Zn # 39    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 33  - symbol: Zn # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 34  - symbol: Rh # 41    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 102.905500    reduced_to: 41  - symbol: Rh # 42    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 102.905500    reduced_to: 42  - symbol: Rh # 43    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 102.905500    reduced_to: 43  - symbol: Rh # 44    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 102.905500    reduced_to: 44  - symbol: Rh # 45    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 102.905500    reduced_to: 41  - symbol: Rh # 46    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 102.905500    reduced_to: 42  - symbol: Rh # 47    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 102.905500    reduced_to: 43  - symbol: Rh # 48    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 102.905500    reduced_to: 44  - symbol: Rh # 49    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 102.905500    reduced_to: 41  - symbol: Rh # 50    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 102.905500    reduced_to: 42  - symbol: Rh # 51    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 102.905500    reduced_to: 43  - symbol: Rh # 52    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 102.905500    reduced_to: 44  - symbol: Rh # 53    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 102.905500    reduced_to: 41  - symbol: Rh # 54    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 102.905500    reduced_to: 42  - symbol: Rh # 55    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 102.905500    reduced_to: 43  - symbol: Rh # 56    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 102.905500    reduced_to: 44displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1505680100000000, -0.0084459800000000, -0.0084459800000000 ]  - [   0.0000661100000000,  0.0008878000000000,  0.0000241600000000 ]  - [   0.0000661100000000,  0.0000241600000000,  0.0008878000000000 ]  - [  -0.0000416800000000, -0.0001403800000000, -0.0001403800000000 ]  - [   0.0002146700000000,  0.0000212400000000,  0.0003636200000000 ]  - [   0.0003535700000000, -0.0000119600000000, -0.0003631100000000 ]  - [  -0.0071208800000000, -0.0008126400000000, -0.0009399000000000 ]  - [   0.0037989800000000, -0.0003041500000000,  0.0063573000000000 ]  - [  -0.0001650600000000,  0.0001751200000000,  0.0001751200000000 ]  - [   0.0000244900000000,  0.0001347400000000, -0.0000270000000000 ]  - [   0.0000244900000000, -0.0000270000000000,  0.0001347400000000 ]  - 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