# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d1477743-2ef9-4077-a696-67dd23e8db03/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 KSn2Br5 / I4/mcm (140) / materials id 23541](https://mdr.nims.go.jp/datasets/a612796a-4d50-498d-b094-497d01f1fc1b)

## 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:  - [    -4.079221275000000,     4.079221275000000,     7.224506855000000 ] # a  - [     4.079221275000000,    -4.079221275000000,     7.224506855000000 ] # b  - [     4.079221275000000,     4.079221275000000,    -7.224506855000000 ] # 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: Br # 3    coordinates: [  0.295774470000000,  0.795774470000000,  0.819443620000000 ]    mass: 79.904000  - symbol: Br # 4    coordinates: [  0.704225530000000,  0.204225530000000,  0.180556380000000 ]    mass: 79.904000  - symbol: Br # 5    coordinates: [  0.976330850000000,  0.476330850000000,  0.180556380000000 ]    mass: 79.904000  - symbol: Br # 6    coordinates: [  0.023669150000000,  0.523669150000000,  0.819443620000000 ]    mass: 79.904000  - symbol: Br # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000  - symbol: Br # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000  - symbol: Br # 9    coordinates: [  0.523669150000000,  0.704225530000000,  0.500000000000000 ]    mass: 79.904000  - symbol: Br # 10    coordinates: [  0.476330850000000,  0.295774470000000,  0.500000000000000 ]    mass: 79.904000  - symbol: Br # 11    coordinates: [  0.204225530000000,  0.023669150000000,  0.500000000000000 ]    mass: 79.904000  - symbol: Br # 12    coordinates: [  0.795774470000000,  0.976330850000000,  0.500000000000000 ]    mass: 79.904000  - symbol: Sn # 13    coordinates: [  0.665791260000000,  0.165791260000000,  0.831582520000000 ]    mass: 118.710000  - symbol: Sn # 14    coordinates: [  0.334208740000000,  0.834208740000000,  0.168417480000000 ]    mass: 118.710000  - symbol: Sn # 15    coordinates: [  0.834208740000000,  0.665791260000000,  0.500000000000000 ]    mass: 118.710000  - symbol: Sn # 16    coordinates: [  0.165791260000000,  0.334208740000000,  0.500000000000000 ]    mass: 118.710000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.122572414265514,     0.069208876126120 ] # a*  - [     0.122572414265514,     0.000000000000000,     0.069208876126120 ] # b*  - [     0.122572414265514,     0.122572414265514,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.158442550000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.158442550000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.449013709999999 ] # 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: Br # 5    coordinates: [  0.659721810000000,  0.159721810000000,  0.136052660000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 6    coordinates: [  0.840278190000000,  0.340278190000000,  0.363947340000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 7    coordinates: [  0.340278190000000,  0.840278190000000,  0.136052660000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 8    coordinates: [  0.159721810000000,  0.659721810000000,  0.363947340000000 ]    mass: 79.904000    reduced_to: 8  - symbol: Br # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 11    coordinates: [  0.340278190000000,  0.159721810000000,  0.363947340000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 12    coordinates: [  0.159721810000000,  0.340278190000000,  0.136052660000000 ]    mass: 79.904000    reduced_to: 12  - symbol: Br # 13    coordinates: [  0.659721810000000,  0.840278190000000,  0.363947340000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 14    coordinates: [  0.840278190000000,  0.659721810000000,  0.136052660000000 ]    mass: 79.904000    reduced_to: 14  - symbol: Br # 15    coordinates: [  0.159721810000000,  0.659721810000000,  0.636052660000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 16    coordinates: [  0.340278190000000,  0.840278190000000,  0.863947340000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 17    coordinates: [  0.840278190000000,  0.340278190000000,  0.636052660000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 18    coordinates: [  0.659721810000000,  0.159721810000000,  0.863947340000000 ]    mass: 79.904000    reduced_to: 8  - symbol: Br # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 21    coordinates: [  0.840278190000000,  0.659721810000000,  0.863947340000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 22    coordinates: [  0.659721810000000,  0.840278190000000,  0.636052660000000 ]    mass: 79.904000    reduced_to: 12  - symbol: Br # 23    coordinates: [  0.159721810000000,  0.340278190000000,  0.863947340000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 24    coordinates: [  0.340278190000000,  0.159721810000000,  0.636052660000000 ]    mass: 79.904000    reduced_to: 14  - symbol: Sn # 25    coordinates: [  0.165791260000000,  0.665791260000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 26    coordinates: [  0.834208740000000,  0.334208740000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 26  - symbol: Sn # 27    coordinates: [  0.665791260000000,  0.834208740000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 27  - symbol: Sn # 28    coordinates: [  0.334208740000000,  0.165791260000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 28  - symbol: Sn # 29    coordinates: [  0.665791260000000,  0.165791260000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 30    coordinates: [  0.334208740000000,  0.834208740000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 26  - symbol: Sn # 31    coordinates: [  0.165791260000000,  0.334208740000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 27  - symbol: Sn # 32    coordinates: [  0.834208740000000,  0.665791260000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 28supercell:  lattice:  - [    16.316885100000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.316885100000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.449013709999999 ] # 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: Br # 17    coordinates: [  0.329860905000000,  0.079860905000000,  0.136052660000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 18    coordinates: [  0.829860905000000,  0.079860905000000,  0.136052660000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 19    coordinates: [  0.329860905000000,  0.579860905000000,  0.136052660000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 20    coordinates: [  0.829860905000000,  0.579860905000000,  0.136052660000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 21    coordinates: [  0.420139095000000,  0.170139095000000,  0.363947340000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 22    coordinates: [  0.920139095000000,  0.170139095000000,  0.363947340000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 23    coordinates: [  0.420139095000000,  0.670139095000000,  0.363947340000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 24    coordinates: [  0.920139095000000,  0.670139095000000,  0.363947340000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 25    coordinates: [  0.170139095000000,  0.420139095000000,  0.136052660000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 26    coordinates: [  0.670139095000000,  0.420139095000000,  0.136052660000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 27    coordinates: [  0.170139095000000,  0.920139095000000,  0.136052660000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 28    coordinates: [  0.670139095000000,  0.920139095000000,  0.136052660000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 29    coordinates: [  0.079860905000000,  0.329860905000000,  0.363947340000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 30    coordinates: [  0.579860905000000,  0.329860905000000,  0.363947340000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 31    coordinates: [  0.079860905000000,  0.829860905000000,  0.363947340000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 32    coordinates: [  0.579860905000000,  0.829860905000000,  0.363947340000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 37    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 38    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 39    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 40    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 41    coordinates: [  0.170139095000000,  0.079860905000000,  0.363947340000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 42    coordinates: [  0.670139095000000,  0.079860905000000,  0.363947340000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 43    coordinates: [  0.170139095000000,  0.579860905000000,  0.363947340000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 44    coordinates: [  0.670139095000000,  0.579860905000000,  0.363947340000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 45    coordinates: [  0.079860905000000,  0.170139095000000,  0.136052660000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 46    coordinates: [  0.579860905000000,  0.170139095000000,  0.136052660000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 47    coordinates: [  0.079860905000000,  0.670139095000000,  0.136052660000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 48    coordinates: [  0.579860905000000,  0.670139095000000,  0.136052660000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 49    coordinates: [  0.329860905000000,  0.420139095000000,  0.363947340000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 50    coordinates: [  0.829860905000000,  0.420139095000000,  0.363947340000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 51    coordinates: [  0.329860905000000,  0.920139095000000,  0.363947340000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 52    coordinates: [  0.829860905000000,  0.920139095000000,  0.363947340000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 53    coordinates: [  0.420139095000000,  0.329860905000000,  0.136052660000000 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 54    coordinates: [  0.920139095000000,  0.329860905000000,  0.136052660000000 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 55    coordinates: [  0.420139095000000,  0.829860905000000,  0.136052660000000 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 56    coordinates: [  0.920139095000000,  0.829860905000000,  0.136052660000000 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 57    coordinates: [  0.079860905000000,  0.329860905000000,  0.636052660000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 58    coordinates: [  0.579860905000000,  0.329860905000000,  0.636052660000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 59    coordinates: [  0.079860905000000,  0.829860905000000,  0.636052660000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 60    coordinates: [  0.579860905000000,  0.829860905000000,  0.636052660000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 61    coordinates: [  0.170139095000000,  0.420139095000000,  0.863947340000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 62    coordinates: [  0.670139095000000,  0.420139095000000,  0.863947340000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 63    coordinates: [  0.170139095000000,  0.920139095000000,  0.863947340000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 64    coordinates: [  0.670139095000000,  0.920139095000000,  0.863947340000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 65    coordinates: [  0.420139095000000,  0.170139095000000,  0.636052660000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 66    coordinates: [  0.920139095000000,  0.170139095000000,  0.636052660000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 67    coordinates: [  0.420139095000000,  0.670139095000000,  0.636052660000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 68    coordinates: [  0.920139095000000,  0.670139095000000,  0.636052660000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 69    coordinates: [  0.329860905000000,  0.079860905000000,  0.863947340000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 70    coordinates: [  0.829860905000000,  0.079860905000000,  0.863947340000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 71    coordinates: [  0.329860905000000,  0.579860905000000,  0.863947340000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 72    coordinates: [  0.829860905000000,  0.579860905000000,  0.863947340000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 73    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 74    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 75    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 76    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 37  - 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