# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f5eac32a-6bfe-4c33-8dd9-5b9c76c693fd/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 K4Sn3Se8 / Ccce (68) / materials id 4971](https://mdr.nims.go.jp/datasets/a4c2e25e-8f95-4dcf-a460-4ab22be61b73)

## 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: "Ccce"  number: 68  Hall_symbol: "C 2 2 -1bc"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,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.093673530000000,   -13.906718455000000,     0.000000000000000 ] # a  - [     4.093673530000000,    13.906718455000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.159469050000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.105450620000000,  0.894549380000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.894549380000000,  0.105450620000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.394549380000000,  0.605450620000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.605450620000000,  0.394549380000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.765974950000000,  0.234025050000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.234025050000000,  0.765974950000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.734025050000000,  0.265974950000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.265974950000000,  0.734025050000000,  0.500000000000000 ]    mass: 39.098300  - symbol: Se # 9    coordinates: [  0.773346520000000,  0.895468360000000,  0.665447330000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.895468360000000,  0.773346520000000,  0.334552670000000 ]    mass: 78.960000  - symbol: Se # 11    coordinates: [  0.273346520000000,  0.395468360000000,  0.834552670000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.104531640000000,  0.226653480000000,  0.334552670000000 ]    mass: 78.960000  - symbol: Se # 13    coordinates: [  0.395468360000000,  0.273346520000000,  0.165447330000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.604531640000000,  0.726653480000000,  0.165447330000000 ]    mass: 78.960000  - symbol: Se # 15    coordinates: [  0.987955840000000,  0.642382180000000,  0.685089500000000 ]    mass: 78.960000  - symbol: Se # 16    coordinates: [  0.012044160000000,  0.357617820000000,  0.685089500000000 ]    mass: 78.960000  - symbol: Se # 17    coordinates: [  0.642382180000000,  0.987955840000000,  0.314910500000000 ]    mass: 78.960000  - symbol: Se # 18    coordinates: [  0.357617820000000,  0.012044160000000,  0.314910500000000 ]    mass: 78.960000  - symbol: Se # 19    coordinates: [  0.512044160000000,  0.857617820000000,  0.814910500000000 ]    mass: 78.960000  - symbol: Se # 20    coordinates: [  0.487955840000000,  0.142382180000000,  0.814910500000000 ]    mass: 78.960000  - symbol: Se # 21    coordinates: [  0.857617820000000,  0.512044160000000,  0.185089500000000 ]    mass: 78.960000  - symbol: Se # 22    coordinates: [  0.142382180000000,  0.487955840000000,  0.185089500000000 ]    mass: 78.960000  - symbol: Se # 23    coordinates: [  0.726653480000000,  0.604531640000000,  0.834552670000000 ]    mass: 78.960000  - symbol: Se # 24    coordinates: [  0.226653480000000,  0.104531640000000,  0.665447330000000 ]    mass: 78.960000  - symbol: Sn # 25    coordinates: [  0.626135080000000,  0.373864920000000,  0.000000000000000 ]    mass: 118.710000  - symbol: Sn # 26    coordinates: [  0.373864920000000,  0.626135080000000,  0.000000000000000 ]    mass: 118.710000  - symbol: Sn # 27    coordinates: [  0.873864920000000,  0.126135080000000,  0.500000000000000 ]    mass: 118.710000  - symbol: Sn # 28    coordinates: [  0.126135080000000,  0.873864920000000,  0.500000000000000 ]    mass: 118.710000  - symbol: Sn # 29    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 118.710000  - symbol: Sn # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 118.710000  reciprocal_lattice: # without 2pi  - [     0.122139686112195,    -0.035953845015122,     0.000000000000000 ] # a*  - [     0.122139686112195,     0.035953845015122,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.122556994073040 ] # c*unit_cell:  lattice:  - [     8.187347060000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    27.813436910000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.159469050000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.894549380000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.105450620000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.105450620000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.894549380000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.000000000000000,  0.234025050000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.000000000000000,  0.765974950000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.500000000000000,  0.765974950000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.500000000000000,  0.234025050000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.500000000000000,  0.394549380000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 10    coordinates: [  0.500000000000000,  0.605450620000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 11    coordinates: [  0.000000000000000,  0.605450620000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 12    coordinates: [  0.000000000000000,  0.394549380000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 13    coordinates: [  0.500000000000000,  0.734025050000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 14    coordinates: [  0.500000000000000,  0.265974950000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 15    coordinates: [  0.000000000000000,  0.265974950000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 16    coordinates: [  0.000000000000000,  0.734025050000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 8  - symbol: Se # 17    coordinates: [  0.834407440000000,  0.061060920000000,  0.665447330000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.834407440000000,  0.938939080000000,  0.334552670000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.334407440000000,  0.061060920000000,  0.834552670000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.165592560000000,  0.061060920000000,  0.334552670000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.334407440000000,  0.938939080000000,  0.165447330000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.665592560000000,  0.061060920000000,  0.165447330000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.815169010000000,  0.827213170000000,  0.685089500000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.184830990000000,  0.172786830000000,  0.685089500000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 25    coordinates: [  0.815169010000000,  0.172786830000000,  0.314910500000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.184830990000000,  0.827213170000000,  0.314910500000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 27    coordinates: [  0.684830990000000,  0.172786830000000,  0.814910500000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.315169010000000,  0.827213170000000,  0.814910500000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 29    coordinates: [  0.684830990000000,  0.827213170000000,  0.185089500000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.315169010000000,  0.172786830000000,  0.185089500000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 31    coordinates: [  0.665592560000000,  0.938939080000000,  0.834552670000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.165592560000000,  0.938939080000000,  0.665447330000000 ]    mass: 78.960000    reduced_to: 32  - symbol: Se # 33    coordinates: [  0.334407440000000,  0.561060920000000,  0.665447330000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 34    coordinates: [  0.334407440000000,  0.438939080000000,  0.334552670000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 35    coordinates: [  0.834407440000000,  0.561060920000000,  0.834552670000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 36    coordinates: [  0.665592560000000,  0.561060920000000,  0.334552670000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 37    coordinates: [  0.834407440000000,  0.438939080000000,  0.165447330000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 38    coordinates: [  0.165592560000000,  0.561060920000000,  0.165447330000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 39    coordinates: [  0.315169010000000,  0.327213170000000,  0.685089500000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 40    coordinates: [  0.684830990000000,  0.672786830000000,  0.685089500000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 41    coordinates: [  0.315169010000000,  0.672786830000000,  0.314910500000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 42    coordinates: [  0.684830990000000,  0.327213170000000,  0.314910500000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 43    coordinates: [  0.184830990000000,  0.672786830000000,  0.814910500000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 44    coordinates: [  0.815169010000000,  0.327213170000000,  0.814910500000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 45    coordinates: [  0.184830990000000,  0.327213170000000,  0.185089500000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 46    coordinates: [  0.815169010000000,  0.672786830000000,  0.185089500000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 47    coordinates: [  0.165592560000000,  0.438939080000000,  0.834552670000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 48    coordinates: [  0.665592560000000,  0.438939080000000,  0.665447330000000 ]    mass: 78.960000    reduced_to: 32  - symbol: Sn # 49    coordinates: [  0.500000000000000,  0.873864920000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 49  - symbol: Sn # 50    coordinates: [  0.500000000000000,  0.126135080000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 50  - symbol: Sn # 51    coordinates: [  0.000000000000000,  0.126135080000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 51  - symbol: Sn # 52    coordinates: [  0.000000000000000,  0.873864920000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 52  - symbol: Sn # 53    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 53  - symbol: Sn # 54    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 54  - symbol: Sn # 55    coordinates: [  0.000000000000000,  0.373864920000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 49  - symbol: Sn # 56    coordinates: [  0.000000000000000,  0.626135080000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 50  - symbol: Sn # 57    coordinates: [  0.500000000000000,  0.626135080000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 51  - symbol: Sn # 58    coordinates: [  0.500000000000000,  0.373864920000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 52  - symbol: Sn # 59    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 53  - symbol: Sn # 60    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 54supercell:  lattice:  - [     8.187347060000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    27.813436910000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.318938100000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.894549380000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.894549380000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.105450620000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.105450620000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 5    coordinates: [  0.500000000000000,  0.105450620000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.105450620000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 7    coordinates: [  0.500000000000000,  0.894549380000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.500000000000000,  0.894549380000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 9    coordinates: [  0.000000000000000,  0.234025050000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.000000000000000,  0.234025050000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 11    coordinates: [  0.000000000000000,  0.765974950000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.000000000000000,  0.765974950000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 13    coordinates: [  0.500000000000000,  0.765974950000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.500000000000000,  0.765974950000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 15    coordinates: [  0.500000000000000,  0.234025050000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 16    coordinates: [  0.500000000000000,  0.234025050000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 17    coordinates: [  0.500000000000000,  0.394549380000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 18    coordinates: [  0.500000000000000,  0.394549380000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 19    coordinates: [  0.500000000000000,  0.605450620000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 20    coordinates: [  0.500000000000000,  0.605450620000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 21    coordinates: [  0.000000000000000,  0.605450620000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 22    coordinates: [  0.000000000000000,  0.605450620000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 23    coordinates: [  0.000000000000000,  0.394549380000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 24    coordinates: [  0.000000000000000,  0.394549380000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 25    coordinates: [  0.500000000000000,  0.734025050000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 26    coordinates: [  0.500000000000000,  0.734025050000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 27    coordinates: [  0.500000000000000,  0.265974950000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 28    coordinates: [  0.500000000000000,  0.265974950000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 29    coordinates: [  0.000000000000000,  0.265974950000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 30    coordinates: [  0.000000000000000,  0.265974950000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 31    coordinates: [  0.000000000000000,  0.734025050000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 32    coordinates: [  0.000000000000000,  0.734025050000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 15  - symbol: Se # 33    coordinates: [  0.834407440000000,  0.061060920000000,  0.332723665000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.834407440000000,  0.061060920000000,  0.832723665000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 35    coordinates: [  0.834407440000000,  0.938939080000000,  0.167276335000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 36    coordinates: [  0.834407440000000,  0.938939080000000,  0.667276335000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 37    coordinates: [  0.334407440000000,  0.061060920000000,  0.417276335000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.334407440000000,  0.061060920000000,  0.917276335000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 39    coordinates: [  0.165592560000000,  0.061060920000000,  0.167276335000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 40    coordinates: [  0.165592560000000,  0.061060920000000,  0.667276335000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 41    coordinates: [  0.334407440000000,  0.938939080000000,  0.082723665000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 42    coordinates: [  0.334407440000000,  0.938939080000000,  0.582723665000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 43    coordinates: [  0.665592560000000,  0.061060920000000,  0.082723665000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 44    coordinates: [  0.665592560000000,  0.061060920000000,  0.582723665000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 45    coordinates: [  0.815169010000000,  0.827213170000000,  0.342544750000000 ]    mass: 78.960000    reduced_to: 45  - 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