# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/20baee5a-4d76-4ca5-bc61-805bc49988a2/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 KSn2Cl5 / I4/mcm (140) / materials id 23539](https://mdr.nims.go.jp/datasets/c4f7a527-b30d-4dba-bb01-41f40b514f38)

## 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:  - [    -3.905351095000000,     3.905351095000000,     6.967582205000000 ] # a  - [     3.905351095000000,    -3.905351095000000,     6.967582205000000 ] # b  - [     3.905351095000000,     3.905351095000000,    -6.967582205000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.799286260000000,  0.299286260000000,  0.830942460000000 ]    mass: 35.453000  - symbol: Cl # 2    coordinates: [  0.531656200000000,  0.031656200000000,  0.830942460000000 ]    mass: 35.453000  - symbol: Cl # 3    coordinates: [  0.200713740000000,  0.700713740000000,  0.169057540000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.031656200000000,  0.200713740000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Cl # 5    coordinates: [  0.700713740000000,  0.531656200000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.968343800000000,  0.799286260000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Cl # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 9    coordinates: [  0.468343800000000,  0.968343800000000,  0.169057540000000 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.299286260000000,  0.468343800000000,  0.500000000000000 ]    mass: 35.453000  - symbol: K  # 11    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 12    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: Sn # 13    coordinates: [  0.666283790000000,  0.833716210000000,  0.500000000000000 ]    mass: 118.710000  - symbol: Sn # 14    coordinates: [  0.833716210000000,  0.333716210000000,  0.167432420000000 ]    mass: 118.710000  - symbol: Sn # 15    coordinates: [  0.333716210000000,  0.166283790000000,  0.500000000000000 ]    mass: 118.710000  - symbol: Sn # 16    coordinates: [  0.166283790000000,  0.666283790000000,  0.832567580000000 ]    mass: 118.710000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.128029462098849,     0.071760904326496 ] # a*  - [     0.128029462098849,     0.000000000000000,     0.071760904326496 ] # b*  - [     0.128029462098849,     0.128029462098849,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.810702190000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.810702190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.935164410000001 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.665471230000000,  0.165471230000000,  0.633815030000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.165471230000000,  0.665471230000000,  0.866184970000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.834528770000000,  0.334528770000000,  0.866184970000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.334528770000000,  0.165471230000000,  0.866184970000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.665471230000000,  0.834528770000000,  0.866184970000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.165471230000000,  0.334528770000000,  0.633815030000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.334528770000000,  0.834528770000000,  0.633815030000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.834528770000000,  0.665471230000000,  0.633815030000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.165471230000000,  0.665471230000000,  0.133815030000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 12    coordinates: [  0.665471230000000,  0.165471230000000,  0.366184970000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 13    coordinates: [  0.334528770000000,  0.834528770000000,  0.366184970000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 14    coordinates: [  0.834528770000000,  0.665471230000000,  0.366184970000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 15    coordinates: [  0.165471230000000,  0.334528770000000,  0.366184970000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 16    coordinates: [  0.665471230000000,  0.834528770000000,  0.133815030000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 19    coordinates: [  0.834528770000000,  0.334528770000000,  0.133815030000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 20    coordinates: [  0.334528770000000,  0.165471230000000,  0.133815030000000 ]    mass: 35.453000    reduced_to: 10  - symbol: K  # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 22  - symbol: K  # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 22  - symbol: Sn # 25    coordinates: [  0.333716210000000,  0.166283790000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 26    coordinates: [  0.833716210000000,  0.333716210000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 26  - symbol: Sn # 27    coordinates: [  0.666283790000000,  0.833716210000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 27  - symbol: Sn # 28    coordinates: [  0.166283790000000,  0.666283790000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 28  - symbol: Sn # 29    coordinates: [  0.833716210000000,  0.666283790000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 30    coordinates: [  0.333716210000000,  0.833716210000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 26  - symbol: Sn # 31    coordinates: [  0.166283790000000,  0.333716210000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 27  - symbol: Sn # 32    coordinates: [  0.666283790000000,  0.166283790000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 28supercell:  lattice:  - [    15.621404380000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.621404380000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.935164410000001 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.332735615000000,  0.082735615000000,  0.633815030000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.832735615000000,  0.082735615000000,  0.633815030000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 3    coordinates: [  0.332735615000000,  0.582735615000000,  0.633815030000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 4    coordinates: [  0.832735615000000,  0.582735615000000,  0.633815030000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 5    coordinates: [  0.082735615000000,  0.332735615000000,  0.866184970000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.582735615000000,  0.332735615000000,  0.866184970000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 7    coordinates: [  0.082735615000000,  0.832735615000000,  0.866184970000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 8    coordinates: [  0.582735615000000,  0.832735615000000,  0.866184970000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 9    coordinates: [  0.417264385000000,  0.167264385000000,  0.866184970000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.917264385000000,  0.167264385000000,  0.866184970000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 11    coordinates: [  0.417264385000000,  0.667264385000000,  0.866184970000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 12    coordinates: [  0.917264385000000,  0.667264385000000,  0.866184970000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 13    coordinates: [  0.167264385000000,  0.082735615000000,  0.866184970000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.667264385000000,  0.082735615000000,  0.866184970000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 15    coordinates: [  0.167264385000000,  0.582735615000000,  0.866184970000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 16    coordinates: [  0.667264385000000,  0.582735615000000,  0.866184970000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 17    coordinates: [  0.332735615000000,  0.417264385000000,  0.866184970000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.832735615000000,  0.417264385000000,  0.866184970000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 19    coordinates: [  0.332735615000000,  0.917264385000000,  0.866184970000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 20    coordinates: [  0.832735615000000,  0.917264385000000,  0.866184970000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 21    coordinates: [  0.082735615000000,  0.167264385000000,  0.633815030000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.582735615000000,  0.167264385000000,  0.633815030000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 23    coordinates: [  0.082735615000000,  0.667264385000000,  0.633815030000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 24    coordinates: [  0.582735615000000,  0.667264385000000,  0.633815030000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 28    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 29  - 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symbol: Cl # 46    coordinates: [  0.832735615000000,  0.082735615000000,  0.366184970000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 47    coordinates: [  0.332735615000000,  0.582735615000000,  0.366184970000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 48    coordinates: [  0.832735615000000,  0.582735615000000,  0.366184970000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 49    coordinates: [  0.167264385000000,  0.417264385000000,  0.366184970000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 50    coordinates: [  0.667264385000000,  0.417264385000000,  0.366184970000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 51    coordinates: [  0.167264385000000,  0.917264385000000,  0.366184970000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 52    coordinates: [  0.667264385000000,  0.917264385000000,  0.366184970000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 53    coordinates: [  0.417264385000000,  0.332735615000000,  0.366184970000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 54    coordinates: [  0.917264385000000,  0.332735615000000,  0.366184970000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 55    coordinates: [  0.417264385000000,  0.832735615000000,  0.366184970000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 56    coordinates: [  0.917264385000000,  0.832735615000000,  0.366184970000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 57    coordinates: [  0.082735615000000,  0.167264385000000,  0.366184970000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 58    coordinates: [  0.582735615000000,  0.167264385000000,  0.366184970000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 59    coordinates: [  0.082735615000000,  0.667264385000000,  0.366184970000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 60    coordinates: [  0.582735615000000,  0.667264385000000,  0.366184970000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 61    coordinates: [  0.332735615000000,  0.417264385000000,  0.133815030000000 ]    mass: 35.453000    reduced_to: 21  - 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symbol: Cl # 78    coordinates: [  0.667264385000000,  0.082735615000000,  0.133815030000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 79    coordinates: [  0.167264385000000,  0.582735615000000,  0.133815030000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 80    coordinates: [  0.667264385000000,  0.582735615000000,  0.133815030000000 ]    mass: 35.453000    reduced_to: 37  - symbol: K  # 81    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 81  - symbol: K  # 82    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 81  - symbol: K  # 83    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 81  - symbol: K  # 84    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 81  - symbol: K  # 85    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 85  - 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