# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f5f2df9b-e26c-41f9-8d8e-3db81d17d910/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 KSn2I5 / I4/mcm (140) / materials id 23534](https://mdr.nims.go.jp/datasets/a8feb944-2ccf-4ebd-a8c7-0894173370f7)

## 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/mcm"  number: 140  Hall_symbol: "-I 4 2c"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:  - [    -4.331149690000000,     4.331149690000000,     7.685586495000000 ] # a  - [     4.331149690000000,    -4.331149690000000,     7.685586495000000 ] # b  - [     4.331149690000000,     4.331149690000000,    -7.685586495000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: Sn # 3    coordinates: [  0.163565610000000,  0.336434390000000,  0.500000000000000 ]    mass: 118.710000  - symbol: Sn # 4    coordinates: [  0.336434390000000,  0.836434390000000,  0.172868780000000 ]    mass: 118.710000  - symbol: Sn # 5    coordinates: [  0.663565610000000,  0.163565610000000,  0.827131220000000 ]    mass: 118.710000  - symbol: Sn # 6    coordinates: [  0.836434390000000,  0.663565610000000,  0.500000000000000 ]    mass: 118.710000  - symbol: I  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 126.904470  - symbol: I  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 126.904470  - symbol: I  # 9    coordinates: [  0.519458150000000,  0.705829850000000,  0.500000000000000 ]    mass: 126.904470  - symbol: I  # 10    coordinates: [  0.705829850000000,  0.205829850000000,  0.186371700000000 ]    mass: 126.904470  - symbol: I  # 11    coordinates: [  0.019458150000000,  0.519458150000000,  0.813628300000000 ]    mass: 126.904470  - symbol: I  # 12    coordinates: [  0.294170150000000,  0.794170150000000,  0.813628300000000 ]    mass: 126.904470  - symbol: I  # 13    coordinates: [  0.980541850000000,  0.480541850000000,  0.186371700000000 ]    mass: 126.904470  - symbol: I  # 14    coordinates: [  0.794170150000000,  0.980541850000000,  0.500000000000000 ]    mass: 126.904470  - symbol: I  # 15    coordinates: [  0.480541850000000,  0.294170150000000,  0.500000000000000 ]    mass: 126.904470  - symbol: I  # 16    coordinates: [  0.205829850000000,  0.019458150000000,  0.500000000000000 ]    mass: 126.904470  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.115442789048466,     0.065056843784828 ] # a*  - [     0.115442789048466,     0.000000000000000,     0.065056843784828 ] # b*  - [     0.115442789048466,     0.115442789048466,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.662299380000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.662299380000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.371172990000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: Sn # 5    coordinates: [  0.836434390000000,  0.663565610000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 5  - symbol: Sn # 6    coordinates: [  0.336434390000000,  0.836434390000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 6  - symbol: Sn # 7    coordinates: [  0.663565610000000,  0.163565610000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 7  - symbol: Sn # 8    coordinates: [  0.163565610000000,  0.336434390000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 8  - symbol: Sn # 9    coordinates: [  0.336434390000000,  0.163565610000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 5  - symbol: Sn # 10    coordinates: [  0.836434390000000,  0.336434390000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 6  - symbol: Sn # 11    coordinates: [  0.163565610000000,  0.663565610000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 7  - symbol: Sn # 12    coordinates: [  0.663565610000000,  0.836434390000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 8  - symbol: I  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 14  - symbol: I  # 15    coordinates: [  0.343185850000000,  0.156814150000000,  0.362644000000000 ]    mass: 126.904470    reduced_to: 15  - symbol: I  # 16    coordinates: [  0.843185850000000,  0.343185850000000,  0.362644000000000 ]    mass: 126.904470    reduced_to: 16  - symbol: I  # 17    coordinates: [  0.156814150000000,  0.656814150000000,  0.362644000000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 18    coordinates: [  0.656814150000000,  0.156814150000000,  0.137356000000000 ]    mass: 126.904470    reduced_to: 18  - symbol: I  # 19    coordinates: [  0.343185850000000,  0.843185850000000,  0.137356000000000 ]    mass: 126.904470    reduced_to: 19  - symbol: I  # 20    coordinates: [  0.843185850000000,  0.656814150000000,  0.137356000000000 ]    mass: 126.904470    reduced_to: 20  - symbol: I  # 21    coordinates: [  0.156814150000000,  0.343185850000000,  0.137356000000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 22    coordinates: [  0.656814150000000,  0.843185850000000,  0.362644000000000 ]    mass: 126.904470    reduced_to: 22  - symbol: I  # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 14  - symbol: I  # 25    coordinates: [  0.843185850000000,  0.656814150000000,  0.862644000000000 ]    mass: 126.904470    reduced_to: 15  - symbol: I  # 26    coordinates: [  0.343185850000000,  0.843185850000000,  0.862644000000000 ]    mass: 126.904470    reduced_to: 16  - symbol: I  # 27    coordinates: [  0.656814150000000,  0.156814150000000,  0.862644000000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 28    coordinates: [  0.156814150000000,  0.656814150000000,  0.637356000000000 ]    mass: 126.904470    reduced_to: 18  - symbol: I  # 29    coordinates: [  0.843185850000000,  0.343185850000000,  0.637356000000000 ]    mass: 126.904470    reduced_to: 19  - symbol: I  # 30    coordinates: [  0.343185850000000,  0.156814150000000,  0.637356000000000 ]    mass: 126.904470    reduced_to: 20  - symbol: I  # 31    coordinates: [  0.656814150000000,  0.843185850000000,  0.637356000000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 32    coordinates: [  0.156814150000000,  0.343185850000000,  0.862644000000000 ]    mass: 126.904470    reduced_to: 22supercell:  lattice:  - [    17.324598760000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    17.324598760000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.371172990000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 7    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 9    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 10    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 11    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 12    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: Sn # 17    coordinates: [  0.418217195000000,  0.331782805000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 17  - symbol: Sn # 18    coordinates: [  0.918217195000000,  0.331782805000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 17  - symbol: Sn # 19    coordinates: [  0.418217195000000,  0.831782805000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 17  - symbol: Sn # 20    coordinates: [  0.918217195000000,  0.831782805000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 17  - symbol: Sn # 21    coordinates: [  0.168217195000000,  0.418217195000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 21  - symbol: Sn # 22    coordinates: [  0.668217195000000,  0.418217195000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 21  - symbol: Sn # 23    coordinates: [  0.168217195000000,  0.918217195000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 21  - symbol: Sn # 24    coordinates: [  0.668217195000000,  0.918217195000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 21  - symbol: Sn # 25    coordinates: [  0.331782805000000,  0.081782805000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 26    coordinates: [  0.831782805000000,  0.081782805000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 27    coordinates: [  0.331782805000000,  0.581782805000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 28    coordinates: [  0.831782805000000,  0.581782805000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 29    coordinates: [  0.081782805000000,  0.168217195000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 29  - symbol: Sn # 30    coordinates: [  0.581782805000000,  0.168217195000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 29  - symbol: Sn # 31    coordinates: [  0.081782805000000,  0.668217195000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 29  - symbol: Sn # 32    coordinates: [  0.581782805000000,  0.668217195000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 29  - symbol: Sn # 33    coordinates: [  0.168217195000000,  0.081782805000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 17  - symbol: Sn # 34    coordinates: [  0.668217195000000,  0.081782805000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 17  - symbol: Sn # 35    coordinates: [  0.168217195000000,  0.581782805000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 17  - symbol: Sn # 36    coordinates: [  0.668217195000000,  0.581782805000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 17  - symbol: Sn # 37    coordinates: [  0.418217195000000,  0.168217195000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 21  - symbol: Sn # 38    coordinates: [  0.918217195000000,  0.168217195000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 21  - symbol: Sn # 39    coordinates: [  0.418217195000000,  0.668217195000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 21  - symbol: Sn # 40    coordinates: [  0.918217195000000,  0.668217195000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 21  - symbol: Sn # 41    coordinates: [  0.081782805000000,  0.331782805000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 42    coordinates: [  0.581782805000000,  0.331782805000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 43    coordinates: [  0.081782805000000,  0.831782805000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 44    coordinates: [  0.581782805000000,  0.831782805000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 45    coordinates: [  0.331782805000000,  0.418217195000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 29  - symbol: Sn # 46    coordinates: [  0.831782805000000,  0.418217195000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 29  - symbol: Sn # 47    coordinates: [  0.331782805000000,  0.918217195000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 29  - symbol: Sn # 48    coordinates: [  0.831782805000000,  0.918217195000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 29  - symbol: I  # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 50    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 51    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 52    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 54    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 55    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 56    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 53  - symbol: I  # 57    coordinates: [  0.171592925000000,  0.078407075000000,  0.362644000000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 58    coordinates: [  0.671592925000000,  0.078407075000000,  0.362644000000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 59    coordinates: [  0.171592925000000,  0.578407075000000,  0.362644000000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 60    coordinates: [  0.671592925000000,  0.578407075000000,  0.362644000000000 ]    mass: 126.904470    reduced_to: 57  - symbol: I  # 61    coordinates: [  0.421592925000000,  0.171592925000000,  0.362644000000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 62    coordinates: [  0.921592925000000,  0.171592925000000,  0.362644000000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 63    coordinates: [  0.421592925000000,  0.671592925000000,  0.362644000000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 64    coordinates: [  0.921592925000000,  0.671592925000000,  0.362644000000000 ]    mass: 126.904470    reduced_to: 61  - symbol: I  # 65    coordinates: [  0.078407075000000,  0.328407075000000,  0.362644000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 66    coordinates: [  0.578407075000000,  0.328407075000000,  0.362644000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 67    coordinates: [  0.078407075000000,  0.828407075000000,  0.362644000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 68    coordinates: [  0.578407075000000,  0.828407075000000,  0.362644000000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 69    coordinates: [  0.328407075000000,  0.078407075000000,  0.137356000000000 ]    mass: 126.904470    reduced_to: 69  - symbol: I  # 70    coordinates: [  0.828407075000000,  0.078407075000000,  0.137356000000000 ]    mass: 126.904470    reduced_to: 69  - symbol: I  # 71    coordinates: [  0.328407075000000,  0.578407075000000,  0.137356000000000 ]    mass: 126.904470    reduced_to: 69  - symbol: I  # 72    coordinates: [  0.828407075000000,  0.578407075000000,  0.137356000000000 ]    mass: 126.904470    reduced_to: 69  - symbol: I  # 73    coordinates: [  0.171592925000000,  0.421592925000000,  0.137356000000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 74    coordinates: [  0.671592925000000,  0.421592925000000,  0.137356000000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 75    coordinates: [  0.171592925000000,  0.921592925000000,  0.137356000000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 76    coordinates: [  0.671592925000000,  0.921592925000000,  0.137356000000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 77    coordinates: [  0.421592925000000,  0.328407075000000,  0.137356000000000 ]    mass: 126.904470    reduced_to: 77  - 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