# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/99dacf03-cc44-4195-956b-05e3ee96868f/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(RhO2)2 / Fd-3m (227) / materials id 14100](https://mdr.nims.go.jp/datasets/ab842677-f855-4504-82d1-ee7e4607451a)

## 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,     4.384030735000000,     4.384030735000000 ] # a  - [     4.384030735000000,     0.000000000000000,     4.384030735000000 ] # b  - [     4.384030735000000,     4.384030735000000,     0.000000000000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.356145720000000,  0.356145720000000,  0.356145720000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.893854280000000,  0.893854280000000,  0.318437160000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.893854280000000,  0.318437160000000,  0.893854280000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.318437160000000,  0.893854280000000,  0.893854280000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.356145720000000,  0.931562840000000,  0.356145720000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.931562840000000,  0.356145720000000,  0.356145720000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.893854280000000,  0.893854280000000,  0.893854280000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.356145720000000,  0.356145720000000,  0.931562840000000 ]    mass: 15.999400  - symbol: Rh # 9    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 102.905500  - symbol: Rh # 10    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 102.905500  - symbol: Rh # 11    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 102.905500  - symbol: Rh # 12    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 102.905500  - symbol: Cd # 13    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000  - symbol: Cd # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000  reciprocal_lattice: # without 2pi  - [    -0.114050295315733,     0.114050295315733,     0.114050295315733 ] # a*  - [     0.114050295315733,    -0.114050295315733,     0.114050295315733 ] # b*  - [     0.114050295315733,     0.114050295315733,    -0.114050295315733 ] # c*unit_cell:  lattice:  - [     8.768061469999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.768061469999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.768061469999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.356145720000000,  0.856145720000000,  0.856145720000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.106145720000000,  0.106145720000000,  0.893854280000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.106145720000000,  0.893854280000000,  0.106145720000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.893854280000000,  0.106145720000000,  0.106145720000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.143854280000000,  0.856145720000000,  0.643854280000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.356145720000000,  0.643854280000000,  0.643854280000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.893854280000000,  0.893854280000000,  0.893854280000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.143854280000000,  0.643854280000000,  0.856145720000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.356145720000000,  0.356145720000000,  0.356145720000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.106145720000000,  0.606145720000000,  0.393854280000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.106145720000000,  0.393854280000000,  0.606145720000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.893854280000000,  0.606145720000000,  0.606145720000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.143854280000000,  0.356145720000000,  0.143854280000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.356145720000000,  0.143854280000000,  0.143854280000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.893854280000000,  0.393854280000000,  0.393854280000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.143854280000000,  0.143854280000000,  0.356145720000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 17    coordinates: [  0.856145720000000,  0.856145720000000,  0.356145720000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.606145720000000,  0.106145720000000,  0.393854280000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 19    coordinates: [  0.606145720000000,  0.893854280000000,  0.606145720000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.393854280000000,  0.106145720000000,  0.606145720000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 21    coordinates: [  0.643854280000000,  0.856145720000000,  0.143854280000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.856145720000000,  0.643854280000000,  0.143854280000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 23    coordinates: [  0.393854280000000,  0.893854280000000,  0.393854280000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.643854280000000,  0.643854280000000,  0.356145720000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 25    coordinates: [  0.856145720000000,  0.356145720000000,  0.856145720000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.606145720000000,  0.606145720000000,  0.893854280000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.606145720000000,  0.393854280000000,  0.106145720000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.393854280000000,  0.606145720000000,  0.106145720000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.643854280000000,  0.356145720000000,  0.643854280000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.856145720000000,  0.143854280000000,  0.643854280000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.393854280000000,  0.393854280000000,  0.893854280000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.643854280000000,  0.143854280000000,  0.856145720000000 ]    mass: 15.999400    reduced_to: 8  - symbol: Rh # 33    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 102.905500    reduced_to: 33  - symbol: Rh # 34    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 102.905500    reduced_to: 34  - symbol: Rh # 35    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 102.905500    reduced_to: 35  - symbol: Rh # 36    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 102.905500    reduced_to: 36  - symbol: Rh # 37    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 102.905500    reduced_to: 33  - symbol: Rh # 38    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 102.905500    reduced_to: 34  - symbol: Rh # 39    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 102.905500    reduced_to: 35  - symbol: Rh # 40    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 102.905500    reduced_to: 36  - symbol: Rh # 41    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 102.905500    reduced_to: 33  - symbol: Rh # 42    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 102.905500    reduced_to: 34  - symbol: Rh # 43    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 102.905500    reduced_to: 35  - symbol: Rh # 44    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 102.905500    reduced_to: 36  - symbol: Rh # 45    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 102.905500    reduced_to: 33  - symbol: Rh # 46    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 102.905500    reduced_to: 34  - symbol: Rh # 47    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 102.905500    reduced_to: 35  - symbol: Rh # 48    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 102.905500    reduced_to: 36  - symbol: Cd # 49    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 50    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 50  - symbol: Cd # 51    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 52    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 50  - symbol: Cd # 53    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 54    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 50  - symbol: Cd # 55    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 56    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 50supercell:  lattice:  - [     8.768061469999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.768061469999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.768061469999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.356145720000000,  0.856145720000000,  0.856145720000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.106145720000000,  0.106145720000000,  0.893854280000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.106145720000000,  0.893854280000000,  0.106145720000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.893854280000000,  0.106145720000000,  0.106145720000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.143854280000000,  0.856145720000000,  0.643854280000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.356145720000000,  0.643854280000000,  0.643854280000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.893854280000000,  0.893854280000000,  0.893854280000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.143854280000000,  0.643854280000000,  0.856145720000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.356145720000000,  0.356145720000000,  0.356145720000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.106145720000000,  0.606145720000000,  0.393854280000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.106145720000000,  0.393854280000000,  0.606145720000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.893854280000000,  0.606145720000000,  0.606145720000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.143854280000000,  0.356145720000000,  0.143854280000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.356145720000000,  0.143854280000000,  0.143854280000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.893854280000000,  0.393854280000000,  0.393854280000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.143854280000000,  0.143854280000000,  0.356145720000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 17    coordinates: [  0.856145720000000,  0.856145720000000,  0.356145720000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.606145720000000,  0.106145720000000,  0.393854280000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 19    coordinates: [  0.606145720000000,  0.893854280000000,  0.606145720000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.393854280000000,  0.106145720000000,  0.606145720000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 21    coordinates: [  0.643854280000000,  0.856145720000000,  0.143854280000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.856145720000000,  0.643854280000000,  0.143854280000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 23    coordinates: [  0.393854280000000,  0.893854280000000,  0.393854280000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.643854280000000,  0.643854280000000,  0.356145720000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 25    coordinates: [  0.856145720000000,  0.356145720000000,  0.856145720000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.606145720000000,  0.606145720000000,  0.893854280000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.606145720000000,  0.393854280000000,  0.106145720000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.393854280000000,  0.606145720000000,  0.106145720000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.643854280000000,  0.356145720000000,  0.643854280000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.856145720000000,  0.143854280000000,  0.643854280000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.393854280000000,  0.393854280000000,  0.893854280000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.643854280000000,  0.143854280000000,  0.856145720000000 ]    mass: 15.999400    reduced_to: 8  - symbol: Rh # 33    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 102.905500    reduced_to: 33  - symbol: Rh # 34    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 102.905500    reduced_to: 34  - symbol: Rh # 35    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 102.905500    reduced_to: 35  - symbol: Rh # 36    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 102.905500    reduced_to: 36  - symbol: Rh # 37    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 102.905500    reduced_to: 33  - symbol: Rh # 38    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 102.905500    reduced_to: 34  - symbol: Rh # 39    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 102.905500    reduced_to: 35  - symbol: Rh # 40    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 102.905500    reduced_to: 36  - symbol: Rh # 41    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 102.905500    reduced_to: 33  - symbol: Rh # 42    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 102.905500    reduced_to: 34  - symbol: Rh # 43    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 102.905500    reduced_to: 35  - symbol: Rh # 44    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 102.905500    reduced_to: 36  - symbol: Rh # 45    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 102.905500    reduced_to: 33  - symbol: Rh # 46    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 102.905500    reduced_to: 34  - symbol: Rh # 47    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 102.905500    reduced_to: 35  - symbol: Rh # 48    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 102.905500    reduced_to: 36  - symbol: Cd # 49    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 50    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 50  - symbol: Cd # 51    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 52    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 50  - symbol: Cd # 53    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 54    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 50  - symbol: Cd # 55    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 56    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 50displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1440847200000000, -0.0166270100000000, -0.0166270100000000 ]  - [  -0.0005752300000000, -0.0000478700000000,  0.0012398300000000 ]  - [  -0.0005752300000000,  0.0012398300000000, -0.0000478700000000 ]  - [  -0.0000129000000000, -0.0000242200000000, -0.0000242200000000 ]  - [   0.0028030400000000, -0.0004514600000000,  0.0087184300000000 ]  - [  -0.0004113300000000,  0.0004415300000000,  0.0004415300000000 ]  - [   0.0154607000000000, -0.0029993900000000, -0.0029993900000000 ]  - [   0.0028030400000000,  0.0087184300000000, -0.0004514600000000 ]  - [  -0.0001115500000000,  0.0002719300000000,  0.0002719300000000 ]  - [   0.0000604900000000, -0.0000050400000000,  0.0000289900000000 ]  - [   0.0000604900000000,  0.0000289900000000, -0.0000050400000000 ]  - 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