# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/09b0d6f4-688e-404f-a025-33fc1b611d04/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 K2SnTe5 / I4/mcm (140) / materials id 28080](https://mdr.nims.go.jp/datasets/ee59fab9-5510-45e1-91cf-3c22a2bde23a)

## 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:  - [    -4.205191450000000,     4.205191450000000,     7.674965405000000 ] # a  - [     4.205191450000000,    -4.205191450000000,     7.674965405000000 ] # b  - [     4.205191450000000,     4.205191450000000,    -7.674965405000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: Sn # 5    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 118.710000  - symbol: Sn # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 118.710000  - symbol: Te # 7    coordinates: [  0.047108040000000,  0.180032620000000,  0.500000000000000 ]    mass: 127.600000  - symbol: Te # 8    coordinates: [  0.547108040000000,  0.047108040000000,  0.867075420000000 ]    mass: 127.600000  - symbol: Te # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 127.600000  - symbol: Te # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 127.600000  - symbol: Te # 11    coordinates: [  0.680032620000000,  0.547108040000000,  0.500000000000000 ]    mass: 127.600000  - symbol: Te # 12    coordinates: [  0.180032620000000,  0.680032620000000,  0.132924580000000 ]    mass: 127.600000  - symbol: Te # 13    coordinates: [  0.819967380000000,  0.319967380000000,  0.867075420000000 ]    mass: 127.600000  - symbol: Te # 14    coordinates: [  0.319967380000000,  0.452891960000000,  0.500000000000000 ]    mass: 127.600000  - symbol: Te # 15    coordinates: [  0.952891960000000,  0.819967380000000,  0.500000000000000 ]    mass: 127.600000  - symbol: Te # 16    coordinates: [  0.452891960000000,  0.952891960000000,  0.132924580000000 ]    mass: 127.600000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.118900650765853,     0.065146873453562 ] # a*  - [     0.118900650765853,     0.000000000000000,     0.065146873453562 ] # b*  - [     0.118900650765853,     0.118900650765853,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.410382900000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.410382900000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.349930810000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: Sn # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 9  - symbol: Sn # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 10  - symbol: Sn # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 9  - symbol: Sn # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 10  - symbol: Te # 13    coordinates: [  0.316462290000000,  0.183537710000000,  0.863570330000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 14    coordinates: [  0.183537710000000,  0.683537710000000,  0.863570330000000 ]    mass: 127.600000    reduced_to: 14  - symbol: Te # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 15  - symbol: Te # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 16  - symbol: Te # 17    coordinates: [  0.683537710000000,  0.816462290000000,  0.863570330000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 18    coordinates: [  0.816462290000000,  0.316462290000000,  0.863570330000000 ]    mass: 127.600000    reduced_to: 18  - symbol: Te # 19    coordinates: [  0.683537710000000,  0.183537710000000,  0.636429670000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 20    coordinates: [  0.816462290000000,  0.683537710000000,  0.636429670000000 ]    mass: 127.600000    reduced_to: 20  - symbol: Te # 21    coordinates: [  0.183537710000000,  0.316462290000000,  0.636429670000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 22    coordinates: [  0.316462290000000,  0.816462290000000,  0.636429670000000 ]    mass: 127.600000    reduced_to: 22  - symbol: Te # 23    coordinates: [  0.816462290000000,  0.683537710000000,  0.363570330000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 24    coordinates: [  0.683537710000000,  0.183537710000000,  0.363570330000000 ]    mass: 127.600000    reduced_to: 14  - symbol: Te # 25    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 15  - symbol: Te # 26    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 16  - symbol: Te # 27    coordinates: [  0.183537710000000,  0.316462290000000,  0.363570330000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 28    coordinates: [  0.316462290000000,  0.816462290000000,  0.363570330000000 ]    mass: 127.600000    reduced_to: 18  - symbol: Te # 29    coordinates: [  0.183537710000000,  0.683537710000000,  0.136429670000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 30    coordinates: [  0.316462290000000,  0.183537710000000,  0.136429670000000 ]    mass: 127.600000    reduced_to: 20  - symbol: Te # 31    coordinates: [  0.683537710000000,  0.816462290000000,  0.136429670000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 32    coordinates: [  0.816462290000000,  0.316462290000000,  0.136429670000000 ]    mass: 127.600000    reduced_to: 22supercell:  lattice:  - [    16.820765800000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.820765800000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.349930810000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 7    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 9    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 11    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 12    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 17    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 18    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 19    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 20    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 27    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: Sn # 33    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 34    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 35    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 36    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 37    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 38    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 39    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 40    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 41    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 42    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 43    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 44    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 45    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 46    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 47    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 48    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Te # 49    coordinates: [  0.158231145000000,  0.091768855000000,  0.863570330000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 50    coordinates: [  0.658231145000000,  0.091768855000000,  0.863570330000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 51    coordinates: [  0.158231145000000,  0.591768855000000,  0.863570330000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 52    coordinates: [  0.658231145000000,  0.591768855000000,  0.863570330000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 53    coordinates: [  0.091768855000000,  0.341768855000000,  0.863570330000000 ]    mass: 127.600000    reduced_to: 53  - symbol: Te # 54    coordinates: [  0.591768855000000,  0.341768855000000,  0.863570330000000 ]    mass: 127.600000    reduced_to: 53  - symbol: Te # 55    coordinates: [  0.091768855000000,  0.841768855000000,  0.863570330000000 ]    mass: 127.600000    reduced_to: 53  - symbol: Te # 56    coordinates: [  0.591768855000000,  0.841768855000000,  0.863570330000000 ]    mass: 127.600000    reduced_to: 53  - symbol: Te # 57    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 57  - symbol: Te # 58    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 57  - symbol: Te # 59    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 57  - symbol: Te # 60    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 57  - symbol: Te # 61    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 61  - symbol: Te # 62    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 61  - symbol: Te # 63    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 61  - symbol: Te # 64    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 61  - symbol: Te # 65    coordinates: [  0.341768855000000,  0.408231145000000,  0.863570330000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 66    coordinates: [  0.841768855000000,  0.408231145000000,  0.863570330000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 67    coordinates: [  0.341768855000000,  0.908231145000000,  0.863570330000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 68    coordinates: [  0.841768855000000,  0.908231145000000,  0.863570330000000 ]    mass: 127.600000    reduced_to: 65  - symbol: Te # 69    coordinates: [  0.408231145000000,  0.158231145000000,  0.863570330000000 ]    mass: 127.600000    reduced_to: 69  - symbol: Te # 70    coordinates: [  0.908231145000000,  0.158231145000000,  0.863570330000000 ]    mass: 127.600000    reduced_to: 69  - symbol: Te # 71    coordinates: [  0.408231145000000,  0.658231145000000,  0.863570330000000 ]    mass: 127.600000    reduced_to: 69  - symbol: Te # 72    coordinates: [  0.908231145000000,  0.658231145000000,  0.863570330000000 ]    mass: 127.600000    reduced_to: 69  - symbol: Te # 73    coordinates: [  0.341768855000000,  0.091768855000000,  0.636429670000000 ]    mass: 127.600000    reduced_to: 73  - symbol: Te # 74    coordinates: [  0.841768855000000,  0.091768855000000,  0.636429670000000 ]    mass: 127.600000    reduced_to: 73  - symbol: Te # 75    coordinates: [  0.341768855000000,  0.591768855000000,  0.636429670000000 ]    mass: 127.600000    reduced_to: 73  - symbol: Te # 76    coordinates: [  0.841768855000000,  0.591768855000000,  0.636429670000000 ]    mass: 127.600000    reduced_to: 73  - symbol: Te # 77    coordinates: [  0.408231145000000,  0.341768855000000,  0.636429670000000 ]    mass: 127.600000    reduced_to: 77  - symbol: Te # 78    coordinates: [  0.908231145000000,  0.341768855000000,  0.636429670000000 ]    mass: 127.600000    reduced_to: 77  - symbol: Te # 79    coordinates: [  0.408231145000000,  0.841768855000000,  0.636429670000000 ]    mass: 127.600000    reduced_to: 77  - symbol: Te # 80    coordinates: [  0.908231145000000,  0.841768855000000,  0.636429670000000 ]    mass: 127.600000    reduced_to: 77  - symbol: Te # 81    coordinates: [  0.091768855000000,  0.158231145000000,  0.636429670000000 ]    mass: 127.600000    reduced_to: 81  - symbol: Te # 82    coordinates: [  0.591768855000000,  0.158231145000000,  0.636429670000000 ]    mass: 127.600000    reduced_to: 81  - symbol: Te # 83    coordinates: [  0.091768855000000,  0.658231145000000,  0.636429670000000 ]    mass: 127.600000    reduced_to: 81  - symbol: Te # 84    coordinates: [  0.591768855000000,  0.658231145000000,  0.636429670000000 ]    mass: 127.600000    reduced_to: 81  - symbol: Te # 85    coordinates: [  0.158231145000000,  0.408231145000000,  0.636429670000000 ]    mass: 127.600000    reduced_to: 85  - 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