# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d78b0cc5-7f00-4a72-aa58-794fc54b6316/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 K2Pd3S4 / Fddd (70) / materials id 9910](https://mdr.nims.go.jp/datasets/15c596f4-c9ec-4725-b378-272696137393)

## 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: "Fddd"  number: 70  Hall_symbol: "F 2 2 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     5.305963965000000,    12.566844465000001 ] # a  - [     3.039272780000000,     0.000000000000000,    12.566844465000001 ] # b  - [     3.039272780000000,     5.305963965000000,     0.000000000000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.389792290000000,  0.732107090000000,  0.277813170000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.517892910000000,  0.860207710000000,  0.649712550000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.972186830000000,  0.649712550000000,  0.860207710000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.649712550000000,  0.972186830000000,  0.517892910000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.600287450000000,  0.277813170000000,  0.732107090000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.277813170000000,  0.600287450000000,  0.389792290000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.732107090000000,  0.389792290000000,  0.600287450000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.860207710000000,  0.517892910000000,  0.972186830000000 ]    mass: 32.065000  - symbol: K  # 9    coordinates: [  0.077189300000000,  0.077189300000000,  0.922810700000000 ]    mass: 39.098300  - symbol: K  # 10    coordinates: [  0.327189300000000,  0.327189300000000,  0.172810700000000 ]    mass: 39.098300  - symbol: K  # 11    coordinates: [  0.172810700000000,  0.172810700000000,  0.327189300000000 ]    mass: 39.098300  - symbol: K  # 12    coordinates: [  0.922810700000000,  0.922810700000000,  0.077189300000000 ]    mass: 39.098300  - symbol: Pd # 13    coordinates: [  0.250854460000000,  0.250854460000000,  0.749145540000000 ]    mass: 106.420000  - symbol: Pd # 14    coordinates: [  0.500854460000000,  0.500854460000000,  0.999145540000000 ]    mass: 106.420000  - symbol: Pd # 15    coordinates: [  0.999145540000000,  0.999145540000000,  0.500854460000000 ]    mass: 106.420000  - symbol: Pd # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 106.420000  - symbol: Pd # 17    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 106.420000  - symbol: Pd # 18    coordinates: [  0.749145540000000,  0.749145540000000,  0.250854460000000 ]    mass: 106.420000  reciprocal_lattice: # without 2pi  - [    -0.164513038543385,     0.094233583812136,     0.039787235482428 ] # a*  - [     0.164513038543385,    -0.094233583812136,     0.039787235482428 ] # b*  - [     0.164513038543385,     0.094233583812136,    -0.039787235482428 ] # c*unit_cell:  lattice:  - [     6.078545560000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.611927930000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    25.133688930000002 ] # c  points:  - symbol: S  # 1    coordinates: [  0.504960130000000,  0.833802730000000,  0.060949690000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.754960130000000,  0.583802730000000,  0.689050310000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.254960130000000,  0.416197270000000,  0.810949690000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.745039870000000,  0.583802730000000,  0.810949690000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.004960130000000,  0.666197270000000,  0.939050310000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.495039870000000,  0.833802730000000,  0.939050310000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.995039870000000,  0.666197270000000,  0.060949690000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.245039870000000,  0.416197270000000,  0.689050310000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.504960130000000,  0.333802730000000,  0.560949690000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.754960130000000,  0.083802730000000,  0.189050310000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 11    coordinates: [  0.254960130000000,  0.916197270000000,  0.310949690000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 12    coordinates: [  0.745039870000000,  0.083802730000000,  0.310949690000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 13    coordinates: [  0.004960130000000,  0.166197270000000,  0.439050310000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 14    coordinates: [  0.495039870000000,  0.333802730000000,  0.439050310000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 15    coordinates: [  0.995039870000000,  0.166197270000000,  0.560949690000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 16    coordinates: [  0.245039870000000,  0.916197270000000,  0.189050310000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 17    coordinates: [  0.004960130000000,  0.833802730000000,  0.560949690000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 18    coordinates: [  0.254960130000000,  0.583802730000000,  0.189050310000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 19    coordinates: [  0.754960130000000,  0.416197270000000,  0.310949690000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 20    coordinates: [  0.245039870000000,  0.583802730000000,  0.310949690000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 21    coordinates: [  0.504960130000000,  0.666197270000000,  0.439050310000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 22    coordinates: [  0.995039870000000,  0.833802730000000,  0.439050310000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 23    coordinates: [  0.495039870000000,  0.666197270000000,  0.560949690000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 24    coordinates: [  0.745039870000000,  0.416197270000000,  0.189050310000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 25    coordinates: [  0.004960130000000,  0.333802730000000,  0.060949690000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.254960130000000,  0.083802730000000,  0.689050310000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 27    coordinates: [  0.754960130000000,  0.916197270000000,  0.810949690000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 28    coordinates: [  0.245039870000000,  0.083802730000000,  0.810949690000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 29    coordinates: [  0.504960130000000,  0.166197270000000,  0.939050310000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 30    coordinates: [  0.995039870000000,  0.333802730000000,  0.939050310000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 31    coordinates: [  0.495039870000000,  0.166197270000000,  0.060949690000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 32    coordinates: [  0.745039870000000,  0.916197270000000,  0.689050310000000 ]    mass: 32.065000    reduced_to: 8  - symbol: K  # 33    coordinates: [  0.500000000000000,  0.500000000000000,  0.077189300000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 34    coordinates: [  0.250000000000000,  0.750000000000000,  0.827189300000000 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 35    coordinates: [  0.250000000000000,  0.750000000000000,  0.672810700000000 ]    mass: 39.098300    reduced_to: 35  - symbol: K  # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.922810700000000 ]    mass: 39.098300    reduced_to: 36  - symbol: K  # 37    coordinates: [  0.500000000000000,  0.000000000000000,  0.577189300000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 38    coordinates: [  0.250000000000000,  0.250000000000000,  0.327189300000000 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 39    coordinates: [  0.250000000000000,  0.250000000000000,  0.172810700000000 ]    mass: 39.098300    reduced_to: 35  - symbol: K  # 40    coordinates: [  0.500000000000000,  0.000000000000000,  0.422810700000000 ]    mass: 39.098300    reduced_to: 36  - symbol: K  # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.577189300000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 42    coordinates: [  0.750000000000000,  0.750000000000000,  0.327189300000000 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 43    coordinates: [  0.750000000000000,  0.750000000000000,  0.172810700000000 ]    mass: 39.098300    reduced_to: 35  - symbol: K  # 44    coordinates: [  0.000000000000000,  0.500000000000000,  0.422810700000000 ]    mass: 39.098300    reduced_to: 36  - symbol: K  # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.077189300000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 46    coordinates: [  0.750000000000000,  0.250000000000000,  0.827189300000000 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 47    coordinates: [  0.750000000000000,  0.250000000000000,  0.672810700000000 ]    mass: 39.098300    reduced_to: 35  - symbol: K  # 48    coordinates: [  0.000000000000000,  0.000000000000000,  0.922810700000000 ]    mass: 39.098300    reduced_to: 36  - symbol: Pd # 49    coordinates: [  0.000000000000000,  0.500000000000000,  0.750854460000000 ]    mass: 106.420000    reduced_to: 49  - symbol: Pd # 50    coordinates: [  0.250000000000000,  0.750000000000000,  0.000854460000000 ]    mass: 106.420000    reduced_to: 50  - symbol: Pd # 51    coordinates: [  0.750000000000000,  0.750000000000000,  0.999145540000000 ]    mass: 106.420000    reduced_to: 51  - symbol: Pd # 52    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 52  - symbol: Pd # 53    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 53  - symbol: Pd # 54    coordinates: [  0.500000000000000,  0.500000000000000,  0.749145540000000 ]    mass: 106.420000    reduced_to: 54  - symbol: Pd # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.250854460000000 ]    mass: 106.420000    reduced_to: 49  - symbol: Pd # 56    coordinates: [  0.250000000000000,  0.250000000000000,  0.500854460000000 ]    mass: 106.420000    reduced_to: 50  - symbol: Pd # 57    coordinates: [  0.750000000000000,  0.250000000000000,  0.499145540000000 ]    mass: 106.420000    reduced_to: 51  - symbol: Pd # 58    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 52  - symbol: Pd # 59    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 53  - symbol: Pd # 60    coordinates: [  0.500000000000000,  0.000000000000000,  0.249145540000000 ]    mass: 106.420000    reduced_to: 54  - symbol: Pd # 61    coordinates: [  0.500000000000000,  0.500000000000000,  0.250854460000000 ]    mass: 106.420000    reduced_to: 49  - symbol: Pd # 62    coordinates: [  0.750000000000000,  0.750000000000000,  0.500854460000000 ]    mass: 106.420000    reduced_to: 50  - symbol: Pd # 63    coordinates: [  0.250000000000000,  0.750000000000000,  0.499145540000000 ]    mass: 106.420000    reduced_to: 51  - symbol: Pd # 64    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 52  - symbol: Pd # 65    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 53  - symbol: Pd # 66    coordinates: [  0.000000000000000,  0.500000000000000,  0.249145540000000 ]    mass: 106.420000    reduced_to: 54  - symbol: Pd # 67    coordinates: [  0.500000000000000,  0.000000000000000,  0.750854460000000 ]    mass: 106.420000    reduced_to: 49  - symbol: Pd # 68    coordinates: [  0.750000000000000,  0.250000000000000,  0.000854460000000 ]    mass: 106.420000    reduced_to: 50  - symbol: Pd # 69    coordinates: [  0.250000000000000,  0.250000000000000,  0.999145540000000 ]    mass: 106.420000    reduced_to: 51  - symbol: Pd # 70    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 52  - symbol: Pd # 71    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 53  - symbol: Pd # 72    coordinates: [  0.000000000000000,  0.000000000000000,  0.749145540000000 ]    mass: 106.420000    reduced_to: 54supercell:  lattice:  - [    12.157091120000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.611927930000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    25.133688930000002 ] # c  points:  - symbol: S  # 1    coordinates: [  0.252480065000000,  0.833802730000000,  0.060949690000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.752480065000000,  0.833802730000000,  0.060949690000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.377480065000000,  0.583802730000000,  0.689050310000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.877480065000000,  0.583802730000000,  0.689050310000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 5    coordinates: [  0.127480065000000,  0.416197270000000,  0.810949690000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.627480065000000,  0.416197270000000,  0.810949690000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 7    coordinates: [  0.372519935000000,  0.583802730000000,  0.810949690000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.872519935000000,  0.583802730000000,  0.810949690000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 9    coordinates: [  0.002480065000000,  0.666197270000000,  0.939050310000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.502480065000000,  0.666197270000000,  0.939050310000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 11    coordinates: [  0.247519935000000,  0.833802730000000,  0.939050310000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.747519935000000,  0.833802730000000,  0.939050310000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 13    coordinates: [  0.497519935000000,  0.666197270000000,  0.060949690000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.997519935000000,  0.666197270000000,  0.060949690000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 15    coordinates: [  0.122519935000000,  0.416197270000000,  0.689050310000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.622519935000000,  0.416197270000000,  0.689050310000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 17    coordinates: [  0.252480065000000,  0.333802730000000,  0.560949690000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 18    coordinates: [  0.752480065000000,  0.333802730000000,  0.560949690000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 19    coordinates: [  0.377480065000000,  0.083802730000000,  0.189050310000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 20    coordinates: [  0.877480065000000,  0.083802730000000,  0.189050310000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 21    coordinates: [  0.127480065000000,  0.916197270000000,  0.310949690000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 22    coordinates: [  0.627480065000000,  0.916197270000000,  0.310949690000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 23    coordinates: [  0.372519935000000,  0.083802730000000,  0.310949690000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 24    coordinates: [  0.872519935000000,  0.083802730000000,  0.310949690000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 25    coordinates: [  0.002480065000000,  0.166197270000000,  0.439050310000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 26    coordinates: [  0.502480065000000,  0.166197270000000,  0.439050310000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 27    coordinates: [  0.247519935000000,  0.333802730000000,  0.439050310000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 28    coordinates: [  0.747519935000000,  0.333802730000000,  0.439050310000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 29    coordinates: [  0.497519935000000,  0.166197270000000,  0.560949690000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 30    coordinates: [  0.997519935000000,  0.166197270000000,  0.560949690000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 31    coordinates: [  0.122519935000000,  0.916197270000000,  0.189050310000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 32    coordinates: [  0.622519935000000,  0.916197270000000,  0.189050310000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 33    coordinates: [  0.002480065000000,  0.833802730000000,  0.560949690000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 34    coordinates: [  0.502480065000000,  0.833802730000000,  0.560949690000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 35    coordinates: [  0.127480065000000,  0.583802730000000,  0.189050310000000 ]    mass: 32.065000    reduced_to: 3  - 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