# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/54f5e6f3-8e90-4122-a682-8e1d81851fb4/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 K4Ru2Cl10O / I4/mmm (139) / materials id 560515](https://mdr.nims.go.jp/datasets/157c6e82-b0bb-4d8e-971c-0224008469eb)

## 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: "I4/mmm"  number: 139  Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -3.568863510000000,     3.568863510000000,     8.459751290000000 ] # a  - [     3.568863510000000,    -3.568863510000000,     8.459751290000000 ] # b  - [     3.568863510000000,     3.568863510000000,    -8.459751290000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: Ru # 5    coordinates: [  0.105405670000000,  0.105405670000000,  0.000000000000000 ]    mass: 101.070000  - symbol: Ru # 6    coordinates: [  0.894594330000000,  0.894594330000000,  0.000000000000000 ]    mass: 101.070000  - symbol: Cl # 7    coordinates: [  0.119618020000000,  0.652422100000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.347577900000000,  0.880381980000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 9    coordinates: [  0.880381980000000,  0.347577900000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.119618020000000,  0.119618020000000,  0.467195920000000 ]    mass: 35.453000  - symbol: Cl # 11    coordinates: [  0.880381980000000,  0.880381980000000,  0.532804080000000 ]    mass: 35.453000  - symbol: Cl # 12    coordinates: [  0.241557340000000,  0.241557340000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 13    coordinates: [  0.652422100000000,  0.119618020000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.652422100000000,  0.652422100000000,  0.532804080000000 ]    mass: 35.453000  - symbol: Cl # 15    coordinates: [  0.758442660000000,  0.758442660000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.347577900000000,  0.347577900000000,  0.467195920000000 ]    mass: 35.453000  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.140100622676937,     0.059103392388265 ] # a*  - [     0.140100622676937,     0.000000000000000,     0.059103392388265 ] # b*  - [     0.140100622676937,     0.140100622676937,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.137727020000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.137727020000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.919502580000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: Ru # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.105405670000000 ]    mass: 101.070000    reduced_to: 9  - symbol: Ru # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.394594330000000 ]    mass: 101.070000    reduced_to: 10  - symbol: Ru # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.605405670000000 ]    mass: 101.070000    reduced_to: 9  - symbol: Ru # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.894594330000000 ]    mass: 101.070000    reduced_to: 10  - symbol: Cl # 13    coordinates: [  0.266402040000000,  0.733597960000000,  0.386020060000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.766402040000000,  0.233597960000000,  0.113979940000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.233597960000000,  0.766402040000000,  0.113979940000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.733597960000000,  0.733597960000000,  0.386020060000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 17    coordinates: [  0.766402040000000,  0.766402040000000,  0.113979940000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.241557340000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.733597960000000,  0.266402040000000,  0.386020060000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.266402040000000,  0.266402040000000,  0.386020060000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 21    coordinates: [  0.500000000000000,  0.500000000000000,  0.258442660000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.233597960000000,  0.233597960000000,  0.113979940000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 23    coordinates: [  0.766402040000000,  0.233597960000000,  0.886020060000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 24    coordinates: [  0.266402040000000,  0.733597960000000,  0.613979940000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 25    coordinates: [  0.733597960000000,  0.266402040000000,  0.613979940000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 26    coordinates: [  0.233597960000000,  0.233597960000000,  0.886020060000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 27    coordinates: [  0.266402040000000,  0.266402040000000,  0.613979940000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.741557340000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 29    coordinates: [  0.233597960000000,  0.766402040000000,  0.886020060000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 30    coordinates: [  0.766402040000000,  0.766402040000000,  0.886020060000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.758442660000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 32    coordinates: [  0.733597960000000,  0.733597960000000,  0.613979940000000 ]    mass: 35.453000    reduced_to: 22  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33supercell:  lattice:  - [    14.275454040000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.275454040000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.919502580000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 7    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 8    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 9    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 11    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 13    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 15    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 16    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 17    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 18    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 19    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 21    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 22    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 23    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 24    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 25    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 26    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 27    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 28    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 29    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 30    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 31    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 32    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: Ru # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.105405670000000 ]    mass: 101.070000    reduced_to: 33  - symbol: Ru # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.105405670000000 ]    mass: 101.070000    reduced_to: 33  - symbol: Ru # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.105405670000000 ]    mass: 101.070000    reduced_to: 33  - symbol: Ru # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.105405670000000 ]    mass: 101.070000    reduced_to: 33  - symbol: Ru # 37    coordinates: [  0.250000000000000,  0.250000000000000,  0.394594330000000 ]    mass: 101.070000    reduced_to: 37  - symbol: Ru # 38    coordinates: [  0.750000000000000,  0.250000000000000,  0.394594330000000 ]    mass: 101.070000    reduced_to: 37  - symbol: Ru # 39    coordinates: [  0.250000000000000,  0.750000000000000,  0.394594330000000 ]    mass: 101.070000    reduced_to: 37  - symbol: Ru # 40    coordinates: [  0.750000000000000,  0.750000000000000,  0.394594330000000 ]    mass: 101.070000    reduced_to: 37  - symbol: Ru # 41    coordinates: [  0.250000000000000,  0.250000000000000,  0.605405670000000 ]    mass: 101.070000    reduced_to: 33  - symbol: Ru # 42    coordinates: [  0.750000000000000,  0.250000000000000,  0.605405670000000 ]    mass: 101.070000    reduced_to: 33  - symbol: Ru # 43    coordinates: [  0.250000000000000,  0.750000000000000,  0.605405670000000 ]    mass: 101.070000    reduced_to: 33  - symbol: Ru # 44    coordinates: [  0.750000000000000,  0.750000000000000,  0.605405670000000 ]    mass: 101.070000    reduced_to: 33  - symbol: Ru # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.894594330000000 ]    mass: 101.070000    reduced_to: 37  - symbol: Ru # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.894594330000000 ]    mass: 101.070000    reduced_to: 37  - symbol: Ru # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.894594330000000 ]    mass: 101.070000    reduced_to: 37  - symbol: Ru # 48    coordinates: [  0.500000000000000,  0.500000000000000,  0.894594330000000 ]    mass: 101.070000    reduced_to: 37  - symbol: Cl # 49    coordinates: [  0.133201020000000,  0.366798980000000,  0.386020060000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 50    coordinates: [  0.633201020000000,  0.366798980000000,  0.386020060000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 51    coordinates: [  0.133201020000000,  0.866798980000000,  0.386020060000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 52    coordinates: [  0.633201020000000,  0.866798980000000,  0.386020060000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 53    coordinates: [  0.383201020000000,  0.116798980000000,  0.113979940000000 ]    mass: 35.453000    reduced_to: 53  - symbol: Cl # 54    coordinates: [  0.883201020000000,  0.116798980000000,  0.113979940000000 ]    mass: 35.453000    reduced_to: 53  - symbol: Cl # 55    coordinates: [  0.383201020000000,  0.616798980000000,  0.113979940000000 ]    mass: 35.453000    reduced_to: 53  - symbol: Cl # 56    coordinates: [  0.883201020000000,  0.616798980000000,  0.113979940000000 ]    mass: 35.453000    reduced_to: 53  - symbol: Cl # 57    coordinates: [  0.116798980000000,  0.383201020000000,  0.113979940000000 ]    mass: 35.453000    reduced_to: 57  - symbol: Cl # 58    coordinates: [  0.616798980000000,  0.383201020000000,  0.113979940000000 ]    mass: 35.453000    reduced_to: 57  - symbol: Cl # 59    coordinates: [  0.116798980000000,  0.883201020000000,  0.113979940000000 ]    mass: 35.453000    reduced_to: 57  - symbol: Cl # 60    coordinates: [  0.616798980000000,  0.883201020000000,  0.113979940000000 ]    mass: 35.453000    reduced_to: 57  - symbol: Cl # 61    coordinates: [  0.366798980000000,  0.366798980000000,  0.386020060000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 62    coordinates: [  0.866798980000000,  0.366798980000000,  0.386020060000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 63    coordinates: [  0.366798980000000,  0.866798980000000,  0.386020060000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 64    coordinates: [  0.866798980000000,  0.866798980000000,  0.386020060000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 65    coordinates: [  0.383201020000000,  0.383201020000000,  0.113979940000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 66    coordinates: [  0.883201020000000,  0.383201020000000,  0.113979940000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 67    coordinates: [  0.383201020000000,  0.883201020000000,  0.113979940000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 68    coordinates: [  0.883201020000000,  0.883201020000000,  0.113979940000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.241557340000000 ]    mass: 35.453000    reduced_to: 69  - symbol: Cl # 70    coordinates: [  0.500000000000000,  0.000000000000000,  0.241557340000000 ]    mass: 35.453000    reduced_to: 69  - symbol: Cl # 71    coordinates: [  0.000000000000000,  0.500000000000000,  0.241557340000000 ]    mass: 35.453000    reduced_to: 69  - symbol: Cl # 72    coordinates: [  0.500000000000000,  0.500000000000000,  0.241557340000000 ]    mass: 35.453000    reduced_to: 69  - symbol: Cl # 73    coordinates: [  0.366798980000000,  0.133201020000000,  0.386020060000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 74    coordinates: [  0.866798980000000,  0.133201020000000,  0.386020060000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 75    coordinates: [  0.366798980000000,  0.633201020000000,  0.386020060000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 76    coordinates: [  0.866798980000000,  0.633201020000000,  0.386020060000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 77    coordinates: [  0.133201020000000,  0.133201020000000,  0.386020060000000 ]    mass: 35.453000    reduced_to: 77  - symbol: Cl # 78    coordinates: [  0.633201020000000,  0.133201020000000,  0.386020060000000 ]    mass: 35.453000    reduced_to: 77  - symbol: Cl # 79    coordinates: [  0.133201020000000,  0.633201020000000,  0.386020060000000 ]    mass: 35.453000    reduced_to: 77  - symbol: Cl # 80    coordinates: [  0.633201020000000,  0.633201020000000,  0.386020060000000 ]    mass: 35.453000    reduced_to: 77  - symbol: Cl # 81    coordinates: [  0.250000000000000,  0.250000000000000,  0.258442660000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 82    coordinates: [  0.750000000000000,  0.250000000000000,  0.258442660000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 83    coordinates: [  0.250000000000000,  0.750000000000000,  0.258442660000000 ]    mass: 35.453000    reduced_to: 81  - 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