# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9bed8580-cee1-442a-b2ac-920610834386/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 Cs3Li2F5 / Fmm2 (42) / materials id 558728](https://mdr.nims.go.jp/datasets/f3dd8ffe-ce37-4843-8627-75397b9ece77)

## 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: "Fmm2"  number: 42  Hall_symbol: "F 2 -2"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,    11.019180520000001,     2.882004200000000 ] # a  - [     2.881936410000000,     0.000000000000000,     2.882004200000000 ] # b  - [     2.881936410000000,    11.019180520000001,     0.000000000000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.037408370000000,  0.037408370000000,  0.962591630000000 ]    mass: 132.905452  - symbol: Cs # 2    coordinates: [  0.674091020000000,  0.400332040000000,  0.599667960000000 ]    mass: 132.905452  - symbol: Cs # 3    coordinates: [  0.400332040000000,  0.674091020000000,  0.325908980000000 ]    mass: 132.905452  - symbol: Li # 4    coordinates: [  0.813928610000000,  0.260706870000000,  0.739293130000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.260706870000000,  0.813928610000000,  0.186071390000000 ]    mass: 6.941000  - symbol: F  # 6    coordinates: [  0.537495410000000,  0.537495410000000,  0.462504590000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.898878680000000,  0.175644520000000,  0.824355480000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.287420500000000,  0.287420500000000,  0.212579500000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.787420500000000,  0.787420500000000,  0.712579500000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.175644520000000,  0.898878680000000,  0.101121320000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [    -0.173494459581084,     0.045375425068361,     0.173490378674674 ] # a*  - [     0.173494459581084,    -0.045375425068361,     0.173490378674674 ] # b*  - [     0.173494459581084,     0.045375425068361,    -0.173490378674674 ] # c*unit_cell:  lattice:  - [     5.763872820000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    22.038361040000002,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.764008400000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.037408370000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.000000000000000,  0.136879490000000,  0.537211530000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 3    coordinates: [  0.500000000000000,  0.363120510000000,  0.537211530000000 ]    mass: 132.905452    reduced_to: 3  - symbol: Cs # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.537408370000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 5    coordinates: [  0.000000000000000,  0.636879490000000,  0.037211530000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 6    coordinates: [  0.500000000000000,  0.863120510000000,  0.037211530000000 ]    mass: 132.905452    reduced_to: 3  - symbol: Cs # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.537408370000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 8    coordinates: [  0.500000000000000,  0.136879490000000,  0.037211530000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 9    coordinates: [  0.000000000000000,  0.363120510000000,  0.037211530000000 ]    mass: 132.905452    reduced_to: 3  - symbol: Cs # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.037408370000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 11    coordinates: [  0.500000000000000,  0.636879490000000,  0.537211530000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 12    coordinates: [  0.000000000000000,  0.863120510000000,  0.537211530000000 ]    mass: 132.905452    reduced_to: 3  - symbol: Li # 13    coordinates: [  0.000000000000000,  0.276610870000000,  0.537317740000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 14    coordinates: [  0.500000000000000,  0.223389130000000,  0.537317740000000 ]    mass: 6.941000    reduced_to: 14  - symbol: Li # 15    coordinates: [  0.000000000000000,  0.776610870000000,  0.037317740000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 16    coordinates: [  0.500000000000000,  0.723389130000000,  0.037317740000000 ]    mass: 6.941000    reduced_to: 14  - symbol: Li # 17    coordinates: [  0.500000000000000,  0.276610870000000,  0.037317740000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 18    coordinates: [  0.000000000000000,  0.223389130000000,  0.037317740000000 ]    mass: 6.941000    reduced_to: 14  - symbol: Li # 19    coordinates: [  0.500000000000000,  0.776610870000000,  0.537317740000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 20    coordinates: [  0.000000000000000,  0.723389130000000,  0.537317740000000 ]    mass: 6.941000    reduced_to: 14  - symbol: F  # 21    coordinates: [  0.500000000000000,  0.500000000000000,  0.537495410000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.000000000000000,  0.361617080000000,  0.537261600000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.750000000000000,  0.250000000000000,  0.787420500000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.750000000000000,  0.250000000000000,  0.287420500000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.500000000000000,  0.138382920000000,  0.537261600000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.037495410000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 27    coordinates: [  0.000000000000000,  0.861617080000000,  0.037261600000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 28    coordinates: [  0.750000000000000,  0.750000000000000,  0.287420500000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 29    coordinates: [  0.750000000000000,  0.750000000000000,  0.787420500000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 30    coordinates: [  0.500000000000000,  0.638382920000000,  0.037261600000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.037495410000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 32    coordinates: [  0.500000000000000,  0.361617080000000,  0.037261600000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 33    coordinates: [  0.250000000000000,  0.250000000000000,  0.287420500000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 34    coordinates: [  0.250000000000000,  0.250000000000000,  0.787420500000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 35    coordinates: [  0.000000000000000,  0.138382920000000,  0.037261600000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.537495410000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 37    coordinates: [  0.500000000000000,  0.861617080000000,  0.537261600000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 38    coordinates: [  0.250000000000000,  0.750000000000000,  0.787420500000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 39    coordinates: [  0.250000000000000,  0.750000000000000,  0.287420500000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 40    coordinates: [  0.000000000000000,  0.638382920000000,  0.537261600000000 ]    mass: 18.998403    reduced_to: 25supercell:  lattice:  - [    11.527745639999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    22.038361040000002,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.764008400000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.037408370000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.037408370000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 3    coordinates: [  0.000000000000000,  0.136879490000000,  0.537211530000000 ]    mass: 132.905452    reduced_to: 3  - symbol: Cs # 4    coordinates: [  0.500000000000000,  0.136879490000000,  0.537211530000000 ]    mass: 132.905452    reduced_to: 3  - symbol: Cs # 5    coordinates: [  0.250000000000000,  0.363120510000000,  0.537211530000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 6    coordinates: [  0.750000000000000,  0.363120510000000,  0.537211530000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.537408370000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.537408370000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 9    coordinates: [  0.000000000000000,  0.636879490000000,  0.037211530000000 ]    mass: 132.905452    reduced_to: 3  - symbol: Cs # 10    coordinates: [  0.500000000000000,  0.636879490000000,  0.037211530000000 ]    mass: 132.905452    reduced_to: 3  - symbol: Cs # 11    coordinates: [  0.250000000000000,  0.863120510000000,  0.037211530000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 12    coordinates: [  0.750000000000000,  0.863120510000000,  0.037211530000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 13    coordinates: [  0.250000000000000,  0.000000000000000,  0.537408370000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 14    coordinates: [  0.750000000000000,  0.000000000000000,  0.537408370000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 15    coordinates: [  0.250000000000000,  0.136879490000000,  0.037211530000000 ]    mass: 132.905452    reduced_to: 3  - symbol: Cs # 16    coordinates: [  0.750000000000000,  0.136879490000000,  0.037211530000000 ]    mass: 132.905452    reduced_to: 3  - symbol: Cs # 17    coordinates: [  0.000000000000000,  0.363120510000000,  0.037211530000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 18    coordinates: [  0.500000000000000,  0.363120510000000,  0.037211530000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 19    coordinates: [  0.250000000000000,  0.500000000000000,  0.037408370000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.037408370000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 21    coordinates: [  0.250000000000000,  0.636879490000000,  0.537211530000000 ]    mass: 132.905452    reduced_to: 3  - symbol: Cs # 22    coordinates: [  0.750000000000000,  0.636879490000000,  0.537211530000000 ]    mass: 132.905452    reduced_to: 3  - symbol: Cs # 23    coordinates: [  0.000000000000000,  0.863120510000000,  0.537211530000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 24    coordinates: [  0.500000000000000,  0.863120510000000,  0.537211530000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Li # 25    coordinates: [  0.000000000000000,  0.276610870000000,  0.537317740000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 26    coordinates: [  0.500000000000000,  0.276610870000000,  0.537317740000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 27    coordinates: [  0.250000000000000,  0.223389130000000,  0.537317740000000 ]    mass: 6.941000    reduced_to: 27  - symbol: Li # 28    coordinates: [  0.750000000000000,  0.223389130000000,  0.537317740000000 ]    mass: 6.941000    reduced_to: 27  - symbol: Li # 29    coordinates: [  0.000000000000000,  0.776610870000000,  0.037317740000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 30    coordinates: [  0.500000000000000,  0.776610870000000,  0.037317740000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 31    coordinates: [  0.250000000000000,  0.723389130000000,  0.037317740000000 ]    mass: 6.941000    reduced_to: 27  - symbol: Li # 32    coordinates: [  0.750000000000000,  0.723389130000000,  0.037317740000000 ]    mass: 6.941000    reduced_to: 27  - symbol: Li # 33    coordinates: [  0.250000000000000,  0.276610870000000,  0.037317740000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 34    coordinates: [  0.750000000000000,  0.276610870000000,  0.037317740000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 35    coordinates: [  0.000000000000000,  0.223389130000000,  0.037317740000000 ]    mass: 6.941000    reduced_to: 27  - symbol: Li # 36    coordinates: [  0.500000000000000,  0.223389130000000,  0.037317740000000 ]    mass: 6.941000    reduced_to: 27  - symbol: Li # 37    coordinates: [  0.250000000000000,  0.776610870000000,  0.537317740000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 38    coordinates: [  0.750000000000000,  0.776610870000000,  0.537317740000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 39    coordinates: [  0.000000000000000,  0.723389130000000,  0.537317740000000 ]    mass: 6.941000    reduced_to: 27  - symbol: Li # 40    coordinates: [  0.500000000000000,  0.723389130000000,  0.537317740000000 ]    mass: 6.941000    reduced_to: 27  - symbol: F  # 41    coordinates: [  0.250000000000000,  0.500000000000000,  0.537495410000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.750000000000000,  0.500000000000000,  0.537495410000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 43    coordinates: [  0.000000000000000,  0.361617080000000,  0.537261600000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.500000000000000,  0.361617080000000,  0.537261600000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 45    coordinates: [  0.375000000000000,  0.250000000000000,  0.787420500000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.875000000000000,  0.250000000000000,  0.787420500000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 47    coordinates: [  0.375000000000000,  0.250000000000000,  0.287420500000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 48    coordinates: [  0.875000000000000,  0.250000000000000,  0.287420500000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 49    coordinates: [  0.250000000000000,  0.138382920000000,  0.537261600000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.750000000000000,  0.138382920000000,  0.537261600000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 51    coordinates: [  0.250000000000000,  0.000000000000000,  0.037495410000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 52    coordinates: [  0.750000000000000,  0.000000000000000,  0.037495410000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 53    coordinates: [  0.000000000000000,  0.861617080000000,  0.037261600000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 54    coordinates: [  0.500000000000000,  0.861617080000000,  0.037261600000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 55    coordinates: [  0.375000000000000,  0.750000000000000,  0.287420500000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 56    coordinates: [  0.875000000000000,  0.750000000000000,  0.287420500000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 57    coordinates: [  0.375000000000000,  0.750000000000000,  0.787420500000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 58    coordinates: [  0.875000000000000,  0.750000000000000,  0.787420500000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 59    coordinates: [  0.250000000000000,  0.638382920000000,  0.037261600000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 60    coordinates: [  0.750000000000000,  0.638382920000000,  0.037261600000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 61    coordinates: [  0.000000000000000,  0.500000000000000,  0.037495410000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 62    coordinates: [  0.500000000000000,  0.500000000000000,  0.037495410000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 63    coordinates: [  0.250000000000000,  0.361617080000000,  0.037261600000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 64    coordinates: [  0.750000000000000,  0.361617080000000,  0.037261600000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 65    coordinates: [  0.125000000000000,  0.250000000000000,  0.287420500000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 66    coordinates: [  0.625000000000000,  0.250000000000000,  0.287420500000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 67    coordinates: [  0.125000000000000,  0.250000000000000,  0.787420500000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 68    coordinates: [  0.625000000000000,  0.250000000000000,  0.787420500000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 69    coordinates: [  0.000000000000000,  0.138382920000000,  0.037261600000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 70    coordinates: [  0.500000000000000,  0.138382920000000,  0.037261600000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 71    coordinates: [  0.000000000000000,  0.000000000000000,  0.537495410000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 72    coordinates: [  0.500000000000000,  0.000000000000000,  0.537495410000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 73    coordinates: [  0.250000000000000,  0.861617080000000,  0.537261600000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 74    coordinates: [  0.750000000000000,  0.861617080000000,  0.537261600000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 75    coordinates: [  0.125000000000000,  0.750000000000000,  0.787420500000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 76    coordinates: [  0.625000000000000,  0.750000000000000,  0.787420500000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 77    coordinates: [  0.125000000000000,  0.750000000000000,  0.287420500000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 78    coordinates: [  0.625000000000000,  0.750000000000000,  0.287420500000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 79    coordinates: [  0.000000000000000,  0.638382920000000,  0.537261600000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 80    coordinates: [  0.500000000000000,  0.638382920000000,  0.537261600000000 ]    mass: 18.998403    reduced_to: 49displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0305968300000000,  0.0000000000000000,  0.0002059800000000 ]  - [   0.0038672600000000,  0.0000000000000000, -0.0003281600000000 ]  - [  -0.0021832200000000,  0.0000117600000000,  0.0003911800000000 ]  - 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