# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d3a9e02b-212e-4f88-9c83-6c96ccab1f1d/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 K2SnTe3 / Cmce (64) / materials id 29835](https://mdr.nims.go.jp/datasets/af0fd93a-91c0-49c8-a1da-0a6ba78d8b2e)

## 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: "Cmce"  number: 64  Hall_symbol: "-C 2bc 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    11.497232065000000,    -4.281272305000000,     0.000000000000000 ] # a  - [    11.497232065000000,     4.281272305000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.598665360000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.422554350000000,  0.422554350000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.077445650000000,  0.077445650000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.577445650000000,  0.577445650000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.922554350000000,  0.922554350000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.264524890000000,  0.264524890000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.764524890000000,  0.764524890000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.235475110000000,  0.235475110000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.735475110000000,  0.735475110000000,  0.000000000000000 ]    mass: 39.098300  - symbol: Sn # 9    coordinates: [  0.084383100000000,  0.084383100000000,  0.000000000000000 ]    mass: 118.710000  - symbol: Sn # 10    coordinates: [  0.415616900000000,  0.415616900000000,  0.500000000000000 ]    mass: 118.710000  - symbol: Sn # 11    coordinates: [  0.915616900000000,  0.915616900000000,  0.000000000000000 ]    mass: 118.710000  - symbol: Sn # 12    coordinates: [  0.584383100000000,  0.584383100000000,  0.500000000000000 ]    mass: 118.710000  - symbol: Te # 13    coordinates: [  0.160008260000000,  0.541173980000000,  0.690560440000000 ]    mass: 127.600000  - symbol: Te # 14    coordinates: [  0.958826020000000,  0.339991740000000,  0.809439560000000 ]    mass: 127.600000  - symbol: Te # 15    coordinates: [  0.339991740000000,  0.958826020000000,  0.190560440000000 ]    mass: 127.600000  - symbol: Te # 16    coordinates: [  0.541173980000000,  0.160008260000000,  0.309439560000000 ]    mass: 127.600000  - symbol: Te # 17    coordinates: [  0.839991740000000,  0.458826020000000,  0.309439560000000 ]    mass: 127.600000  - symbol: Te # 18    coordinates: [  0.041173980000000,  0.660008260000000,  0.190560440000000 ]    mass: 127.600000  - symbol: Te # 19    coordinates: [  0.660008260000000,  0.041173980000000,  0.809439560000000 ]    mass: 127.600000  - symbol: Te # 20    coordinates: [  0.458826020000000,  0.839991740000000,  0.690560440000000 ]    mass: 127.600000  - symbol: Te # 21    coordinates: [  0.671202440000000,  0.328797560000000,  0.671373810000000 ]    mass: 127.600000  - symbol: Te # 22    coordinates: [  0.171202440000000,  0.828797560000000,  0.828626190000000 ]    mass: 127.600000  - symbol: Te # 23    coordinates: [  0.828797560000000,  0.171202440000000,  0.171373810000000 ]    mass: 127.600000  - symbol: Te # 24    coordinates: [  0.328797560000000,  0.671202440000000,  0.328626190000000 ]    mass: 127.600000  reciprocal_lattice: # without 2pi  - [     0.043488728171549,    -0.116787712712425,     0.000000000000000 ] # a*  - [     0.043488728171549,     0.116787712712425,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.116297117998322 ] # c*unit_cell:  lattice:  - [    22.994464130000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.562544610000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.598665360000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.422554350000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.077445650000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.077445650000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.422554350000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.264524890000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.264524890000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.235475110000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.235475110000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.922554350000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 10    coordinates: [  0.577445650000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 11    coordinates: [  0.577445650000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 12    coordinates: [  0.922554350000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 13    coordinates: [  0.764524890000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 14    coordinates: [  0.764524890000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 15    coordinates: [  0.735475110000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 16    coordinates: [  0.735475110000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 8  - symbol: Sn # 17    coordinates: [  0.084383100000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 17  - symbol: Sn # 18    coordinates: [  0.415616900000000,  0.000000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 18  - symbol: Sn # 19    coordinates: [  0.415616900000000,  0.500000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 19  - symbol: Sn # 20    coordinates: [  0.084383100000000,  0.500000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 20  - symbol: Sn # 21    coordinates: [  0.584383100000000,  0.500000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 17  - symbol: Sn # 22    coordinates: [  0.915616900000000,  0.500000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 18  - symbol: Sn # 23    coordinates: [  0.915616900000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 19  - symbol: Sn # 24    coordinates: [  0.584383100000000,  0.000000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 20  - symbol: Te # 25    coordinates: [  0.350591120000000,  0.190582860000000,  0.690560440000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 26    coordinates: [  0.149408880000000,  0.190582860000000,  0.809439560000000 ]    mass: 127.600000    reduced_to: 26  - symbol: Te # 27    coordinates: [  0.149408880000000,  0.809417140000000,  0.190560440000000 ]    mass: 127.600000    reduced_to: 27  - symbol: Te # 28    coordinates: [  0.350591120000000,  0.809417140000000,  0.309439560000000 ]    mass: 127.600000    reduced_to: 28  - symbol: Te # 29    coordinates: [  0.149408880000000,  0.309417140000000,  0.309439560000000 ]    mass: 127.600000    reduced_to: 29  - symbol: Te # 30    coordinates: [  0.350591120000000,  0.309417140000000,  0.190560440000000 ]    mass: 127.600000    reduced_to: 30  - symbol: Te # 31    coordinates: [  0.350591120000000,  0.690582860000000,  0.809439560000000 ]    mass: 127.600000    reduced_to: 31  - symbol: Te # 32    coordinates: [  0.149408880000000,  0.690582860000000,  0.690560440000000 ]    mass: 127.600000    reduced_to: 32  - symbol: Te # 33    coordinates: [  0.000000000000000,  0.328797560000000,  0.671373810000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 34    coordinates: [  0.000000000000000,  0.828797560000000,  0.828626190000000 ]    mass: 127.600000    reduced_to: 34  - symbol: Te # 35    coordinates: [  0.000000000000000,  0.171202440000000,  0.171373810000000 ]    mass: 127.600000    reduced_to: 35  - symbol: Te # 36    coordinates: [  0.000000000000000,  0.671202440000000,  0.328626190000000 ]    mass: 127.600000    reduced_to: 36  - symbol: Te # 37    coordinates: [  0.850591120000000,  0.690582860000000,  0.690560440000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 38    coordinates: [  0.649408880000000,  0.690582860000000,  0.809439560000000 ]    mass: 127.600000    reduced_to: 26  - symbol: Te # 39    coordinates: [  0.649408880000000,  0.309417140000000,  0.190560440000000 ]    mass: 127.600000    reduced_to: 27  - symbol: Te # 40    coordinates: [  0.850591120000000,  0.309417140000000,  0.309439560000000 ]    mass: 127.600000    reduced_to: 28  - symbol: Te # 41    coordinates: [  0.649408880000000,  0.809417140000000,  0.309439560000000 ]    mass: 127.600000    reduced_to: 29  - symbol: Te # 42    coordinates: [  0.850591120000000,  0.809417140000000,  0.190560440000000 ]    mass: 127.600000    reduced_to: 30  - symbol: Te # 43    coordinates: [  0.850591120000000,  0.190582860000000,  0.809439560000000 ]    mass: 127.600000    reduced_to: 31  - symbol: Te # 44    coordinates: [  0.649408880000000,  0.190582860000000,  0.690560440000000 ]    mass: 127.600000    reduced_to: 32  - symbol: Te # 45    coordinates: [  0.500000000000000,  0.828797560000000,  0.671373810000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 46    coordinates: [  0.500000000000000,  0.328797560000000,  0.828626190000000 ]    mass: 127.600000    reduced_to: 34  - symbol: Te # 47    coordinates: [  0.500000000000000,  0.671202440000000,  0.171373810000000 ]    mass: 127.600000    reduced_to: 35  - symbol: Te # 48    coordinates: [  0.500000000000000,  0.171202440000000,  0.328626190000000 ]    mass: 127.600000    reduced_to: 36supercell:  lattice:  - [    22.994464130000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    17.125089220000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.598665360000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.422554350000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.422554350000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.077445650000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.077445650000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 5    coordinates: [  0.077445650000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.077445650000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 7    coordinates: [  0.422554350000000,  0.250000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.422554350000000,  0.750000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 9    coordinates: [  0.264524890000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.264524890000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 11    coordinates: [  0.264524890000000,  0.250000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.264524890000000,  0.750000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 13    coordinates: [  0.235475110000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.235475110000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 15    coordinates: [  0.235475110000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 16    coordinates: [  0.235475110000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 17    coordinates: [  0.922554350000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 18    coordinates: [  0.922554350000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 19    coordinates: [  0.577445650000000,  0.250000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 20    coordinates: [  0.577445650000000,  0.750000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 21    coordinates: [  0.577445650000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 22    coordinates: [  0.577445650000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 23    coordinates: [  0.922554350000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 24    coordinates: [  0.922554350000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 25    coordinates: [  0.764524890000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 26    coordinates: [  0.764524890000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 27    coordinates: [  0.764524890000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 28    coordinates: [  0.764524890000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 29    coordinates: [  0.735475110000000,  0.250000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 30    coordinates: [  0.735475110000000,  0.750000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 31    coordinates: [  0.735475110000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 32    coordinates: [  0.735475110000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 15  - symbol: Sn # 33    coordinates: [  0.084383100000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 34    coordinates: [  0.084383100000000,  0.500000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 35    coordinates: [  0.415616900000000,  0.000000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 35  - symbol: Sn # 36    coordinates: [  0.415616900000000,  0.500000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 35  - symbol: Sn # 37    coordinates: [  0.415616900000000,  0.250000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 38    coordinates: [  0.415616900000000,  0.750000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 39    coordinates: [  0.084383100000000,  0.250000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 39  - symbol: Sn # 40    coordinates: [  0.084383100000000,  0.750000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 39  - symbol: Sn # 41    coordinates: [  0.584383100000000,  0.250000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 42    coordinates: [  0.584383100000000,  0.750000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 43    coordinates: [  0.915616900000000,  0.250000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 35  - symbol: Sn # 44    coordinates: [  0.915616900000000,  0.750000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 35  - symbol: Sn # 45    coordinates: [  0.915616900000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 46    coordinates: [  0.915616900000000,  0.500000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 37  - symbol: Sn # 47    coordinates: [  0.584383100000000,  0.000000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 39  - symbol: Sn # 48    coordinates: [  0.584383100000000,  0.500000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 39  - symbol: Te # 49    coordinates: [  0.350591120000000,  0.095291430000000,  0.690560440000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 50    coordinates: [  0.350591120000000,  0.595291430000000,  0.690560440000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 51    coordinates: [  0.149408880000000,  0.095291430000000,  0.809439560000000 ]    mass: 127.600000    reduced_to: 51  - symbol: Te # 52    coordinates: [  0.149408880000000,  0.595291430000000,  0.809439560000000 ]    mass: 127.600000    reduced_to: 51  - symbol: Te # 53    coordinates: [  0.149408880000000,  0.404708570000000,  0.190560440000000 ]    mass: 127.600000    reduced_to: 53  - symbol: Te # 54    coordinates: [  0.149408880000000,  0.904708570000000,  0.190560440000000 ]    mass: 127.600000    reduced_to: 53  - symbol: Te # 55    coordinates: [  0.350591120000000,  0.404708570000000,  0.309439560000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 56    coordinates: [  0.350591120000000,  0.904708570000000,  0.309439560000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 57    coordinates: [  0.149408880000000,  0.154708570000000,  0.309439560000000 ]    mass: 127.600000    reduced_to: 57  - symbol: Te # 58    coordinates: [  0.149408880000000,  0.654708570000000,  0.309439560000000 ]    mass: 127.600000    reduced_to: 57  - symbol: Te # 59    coordinates: [  0.350591120000000,  0.154708570000000,  0.190560440000000 ]    mass: 127.600000    reduced_to: 59  - symbol: Te # 60    coordinates: [  0.350591120000000,  0.654708570000000,  0.190560440000000 ]    mass: 127.600000    reduced_to: 59  - symbol: Te # 61    coordinates: [  0.350591120000000,  0.345291430000000,  0.809439560000000 ]    mass: 127.600000    reduced_to: 61  - symbol: Te # 62    coordinates: [  0.350591120000000,  0.845291430000000,  0.809439560000000 ]    mass: 127.600000    reduced_to: 61  - 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