# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/efca0d54-cae3-4860-85ef-591b39fb87f6/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 Cs2MgFe(CN)6 / Fm-3m (225) / materials id 7331](https://mdr.nims.go.jp/datasets/7e5bb309-04e2-4ed3-b41c-cca864fd8175)

## 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: "Fm-3m"  number: 225  Hall_symbol: "-F 4 2 3"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,     5.169139285000000,     5.169139285000000 ] # a  - [     5.169139285000000,     0.000000000000000,     5.169139285000000 ] # b  - [     5.169139285000000,     5.169139285000000,     0.000000000000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.179048080000000,  0.820951920000000,  0.179048080000000 ]    mass: 12.010700  - symbol: C  # 2    coordinates: [  0.820951920000000,  0.820951920000000,  0.179048080000000 ]    mass: 12.010700  - symbol: C  # 3    coordinates: [  0.820951920000000,  0.179048080000000,  0.820951920000000 ]    mass: 12.010700  - symbol: C  # 4    coordinates: [  0.179048080000000,  0.820951920000000,  0.820951920000000 ]    mass: 12.010700  - symbol: C  # 5    coordinates: [  0.179048080000000,  0.179048080000000,  0.820951920000000 ]    mass: 12.010700  - symbol: C  # 6    coordinates: [  0.820951920000000,  0.179048080000000,  0.179048080000000 ]    mass: 12.010700  - symbol: N  # 7    coordinates: [  0.293130710000000,  0.706869290000000,  0.706869290000000 ]    mass: 14.006700  - symbol: N  # 8    coordinates: [  0.706869290000000,  0.293130710000000,  0.706869290000000 ]    mass: 14.006700  - symbol: N  # 9    coordinates: [  0.706869290000000,  0.706869290000000,  0.293130710000000 ]    mass: 14.006700  - symbol: N  # 10    coordinates: [  0.293130710000000,  0.706869290000000,  0.293130710000000 ]    mass: 14.006700  - symbol: N  # 11    coordinates: [  0.293130710000000,  0.293130710000000,  0.706869290000000 ]    mass: 14.006700  - symbol: N  # 12    coordinates: [  0.706869290000000,  0.293130710000000,  0.293130710000000 ]    mass: 14.006700  - symbol: Mg # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000  - symbol: Fe # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 55.845000  - symbol: Cs # 15    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452  - symbol: Cs # 16    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452  reciprocal_lattice: # without 2pi  - [    -0.096727902351349,     0.096727902351349,     0.096727902351349 ] # a*  - [     0.096727902351349,    -0.096727902351349,     0.096727902351349 ] # b*  - [     0.096727902351349,     0.096727902351349,    -0.096727902351349 ] # c*unit_cell:  lattice:  - [    10.338278570000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.338278570000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.338278570000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.500000000000000,  0.179048080000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.320951920000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 3    coordinates: [  0.500000000000000,  0.320951920000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 4    coordinates: [  0.820951920000000,  0.500000000000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 4  - symbol: C  # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.179048080000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 6    coordinates: [  0.179048080000000,  0.000000000000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 6  - symbol: C  # 7    coordinates: [  0.500000000000000,  0.679048080000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.820951920000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 9    coordinates: [  0.500000000000000,  0.820951920000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 10    coordinates: [  0.820951920000000,  0.000000000000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 4  - symbol: C  # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.679048080000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 12    coordinates: [  0.179048080000000,  0.500000000000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 6  - symbol: C  # 13    coordinates: [  0.000000000000000,  0.179048080000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.820951920000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 15    coordinates: [  0.000000000000000,  0.320951920000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 16    coordinates: [  0.320951920000000,  0.500000000000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 4  - symbol: C  # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.679048080000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 18    coordinates: [  0.679048080000000,  0.000000000000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 6  - symbol: C  # 19    coordinates: [  0.000000000000000,  0.679048080000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 20    coordinates: [  0.000000000000000,  0.500000000000000,  0.320951920000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 21    coordinates: [  0.000000000000000,  0.820951920000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 22    coordinates: [  0.320951920000000,  0.000000000000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 4  - symbol: C  # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.179048080000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 24    coordinates: [  0.679048080000000,  0.500000000000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 6  - symbol: N  # 25    coordinates: [  0.706869290000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 26    coordinates: [  0.500000000000000,  0.206869290000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 26  - symbol: N  # 27    coordinates: [  0.500000000000000,  0.000000000000000,  0.206869290000000 ]    mass: 14.006700    reduced_to: 27  - symbol: N  # 28    coordinates: [  0.500000000000000,  0.293130710000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 29    coordinates: [  0.500000000000000,  0.500000000000000,  0.293130710000000 ]    mass: 14.006700    reduced_to: 29  - symbol: N  # 30    coordinates: [  0.293130710000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 30  - symbol: N  # 31    coordinates: [  0.706869290000000,  0.500000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 32    coordinates: [  0.500000000000000,  0.706869290000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 26  - symbol: N  # 33    coordinates: [  0.500000000000000,  0.500000000000000,  0.706869290000000 ]    mass: 14.006700    reduced_to: 27  - symbol: N  # 34    coordinates: [  0.500000000000000,  0.793130710000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.793130710000000 ]    mass: 14.006700    reduced_to: 29  - symbol: N  # 36    coordinates: [  0.293130710000000,  0.500000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 30  - symbol: N  # 37    coordinates: [  0.206869290000000,  0.000000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 38    coordinates: [  0.000000000000000,  0.206869290000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 26  - symbol: N  # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.706869290000000 ]    mass: 14.006700    reduced_to: 27  - symbol: N  # 40    coordinates: [  0.000000000000000,  0.293130710000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.793130710000000 ]    mass: 14.006700    reduced_to: 29  - symbol: N  # 42    coordinates: [  0.793130710000000,  0.000000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 30  - symbol: N  # 43    coordinates: [  0.206869290000000,  0.500000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 44    coordinates: [  0.000000000000000,  0.706869290000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 26  - symbol: N  # 45    coordinates: [  0.000000000000000,  0.500000000000000,  0.206869290000000 ]    mass: 14.006700    reduced_to: 27  - symbol: N  # 46    coordinates: [  0.000000000000000,  0.793130710000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 47    coordinates: [  0.000000000000000,  0.000000000000000,  0.293130710000000 ]    mass: 14.006700    reduced_to: 29  - symbol: N  # 48    coordinates: [  0.793130710000000,  0.500000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 30  - symbol: Mg # 49    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 50    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 51    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 52    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Fe # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 53  - symbol: Fe # 54    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 53  - symbol: Fe # 55    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 53  - symbol: Fe # 56    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 53  - symbol: Cs # 57    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 57  - symbol: Cs # 58    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 58  - symbol: Cs # 59    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 57  - symbol: Cs # 60    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 58  - symbol: Cs # 61    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 57  - symbol: Cs # 62    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 58  - symbol: Cs # 63    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 57  - symbol: Cs # 64    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 58supercell:  lattice:  - [    10.338278570000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.338278570000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.338278570000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.500000000000000,  0.179048080000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.320951920000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 3    coordinates: [  0.500000000000000,  0.320951920000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 4    coordinates: [  0.820951920000000,  0.500000000000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 4  - symbol: C  # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.179048080000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 6    coordinates: [  0.179048080000000,  0.000000000000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 6  - symbol: C  # 7    coordinates: [  0.500000000000000,  0.679048080000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.820951920000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 9    coordinates: [  0.500000000000000,  0.820951920000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 10    coordinates: [  0.820951920000000,  0.000000000000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 4  - symbol: C  # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.679048080000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 12    coordinates: [  0.179048080000000,  0.500000000000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 6  - symbol: C  # 13    coordinates: [  0.000000000000000,  0.179048080000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.820951920000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 15    coordinates: [  0.000000000000000,  0.320951920000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 16    coordinates: [  0.320951920000000,  0.500000000000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 4  - symbol: C  # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.679048080000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 18    coordinates: [  0.679048080000000,  0.000000000000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 6  - symbol: C  # 19    coordinates: [  0.000000000000000,  0.679048080000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 20    coordinates: [  0.000000000000000,  0.500000000000000,  0.320951920000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 21    coordinates: [  0.000000000000000,  0.820951920000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 22    coordinates: [  0.320951920000000,  0.000000000000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 4  - symbol: C  # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.179048080000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 24    coordinates: [  0.679048080000000,  0.500000000000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 6  - symbol: N  # 25    coordinates: [  0.706869290000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 26    coordinates: [  0.500000000000000,  0.206869290000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 26  - symbol: N  # 27    coordinates: [  0.500000000000000,  0.000000000000000,  0.206869290000000 ]    mass: 14.006700    reduced_to: 27  - symbol: N  # 28    coordinates: [  0.500000000000000,  0.293130710000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 29    coordinates: [  0.500000000000000,  0.500000000000000,  0.293130710000000 ]    mass: 14.006700    reduced_to: 29  - symbol: N  # 30    coordinates: [  0.293130710000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 30  - symbol: N  # 31    coordinates: [  0.706869290000000,  0.500000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 32    coordinates: [  0.500000000000000,  0.706869290000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 26  - symbol: N  # 33    coordinates: [  0.500000000000000,  0.500000000000000,  0.706869290000000 ]    mass: 14.006700    reduced_to: 27  - symbol: N  # 34    coordinates: [  0.500000000000000,  0.793130710000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.793130710000000 ]    mass: 14.006700    reduced_to: 29  - symbol: N  # 36    coordinates: [  0.293130710000000,  0.500000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 30  - symbol: N  # 37    coordinates: [  0.206869290000000,  0.000000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 38    coordinates: [  0.000000000000000,  0.206869290000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 26  - symbol: N  # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.706869290000000 ]    mass: 14.006700    reduced_to: 27  - symbol: N  # 40    coordinates: [  0.000000000000000,  0.293130710000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.793130710000000 ]    mass: 14.006700    reduced_to: 29  - symbol: N  # 42    coordinates: [  0.793130710000000,  0.000000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 30  - symbol: N  # 43    coordinates: [  0.206869290000000,  0.500000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 44    coordinates: [  0.000000000000000,  0.706869290000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 26  - symbol: N  # 45    coordinates: [  0.000000000000000,  0.500000000000000,  0.206869290000000 ]    mass: 14.006700    reduced_to: 27  - symbol: N  # 46    coordinates: [  0.000000000000000,  0.793130710000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 47    coordinates: [  0.000000000000000,  0.000000000000000,  0.293130710000000 ]    mass: 14.006700    reduced_to: 29  - symbol: N  # 48    coordinates: [  0.793130710000000,  0.500000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 30  - symbol: Mg # 49    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 50    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 51    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 52    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Fe # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 53  - 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