# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cce964be-c516-42a3-bde2-54ff2e6de2db/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 Rb2Pd3S4 / Fmmm (69) / materials id 11695](https://mdr.nims.go.jp/datasets/fd34f656-cbd4-4010-b1a7-475fe94f1dd6)

## 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: "Fmmm"  number: 69  Hall_symbol: "-F 2 2"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,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     5.262701340000000,     6.580529120000000 ] # a  - [     3.105626090000000,     0.000000000000000,     6.580529120000000 ] # b  - [     3.105626090000000,     5.262701340000000,     0.000000000000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.783644650000000,  0.447362610000000,  0.552637390000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.552637390000000,  0.216355350000000,  0.783644650000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.447362610000000,  0.783644650000000,  0.216355350000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.216355350000000,  0.552637390000000,  0.447362610000000 ]    mass: 32.065000  - symbol: Rb # 5    coordinates: [  0.157285890000000,  0.157285890000000,  0.842714110000000 ]    mass: 85.467800  - symbol: Rb # 6    coordinates: [  0.842714110000000,  0.842714110000000,  0.157285890000000 ]    mass: 85.467800  - symbol: Pd # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 106.420000  - symbol: Pd # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 106.420000  - symbol: Pd # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000  reciprocal_lattice: # without 2pi  - [    -0.160998132263888,     0.095008241527915,     0.075981731997867 ] # a*  - [     0.160998132263888,    -0.095008241527915,     0.075981731997867 ] # b*  - [     0.160998132263888,     0.095008241527915,    -0.075981731997867 ] # c*unit_cell:  lattice:  - [     6.211252180000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.525402679999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.161058239999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.500000000000000,  0.168141020000000,  0.115503630000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.000000000000000,  0.168141020000000,  0.384496370000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.500000000000000,  0.831858980000000,  0.115503630000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.000000000000000,  0.831858980000000,  0.384496370000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.500000000000000,  0.668141020000000,  0.615503630000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.000000000000000,  0.668141020000000,  0.884496370000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 7    coordinates: [  0.500000000000000,  0.331858980000000,  0.615503630000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 8    coordinates: [  0.000000000000000,  0.331858980000000,  0.884496370000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 9    coordinates: [  0.000000000000000,  0.168141020000000,  0.615503630000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.500000000000000,  0.168141020000000,  0.884496370000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 11    coordinates: [  0.000000000000000,  0.831858980000000,  0.615503630000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 12    coordinates: [  0.500000000000000,  0.831858980000000,  0.884496370000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 13    coordinates: [  0.000000000000000,  0.668141020000000,  0.115503630000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 14    coordinates: [  0.500000000000000,  0.668141020000000,  0.384496370000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 15    coordinates: [  0.000000000000000,  0.331858980000000,  0.115503630000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 16    coordinates: [  0.500000000000000,  0.331858980000000,  0.384496370000000 ]    mass: 32.065000    reduced_to: 4  - symbol: Rb # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.157285890000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.342714110000000 ]    mass: 85.467800    reduced_to: 18  - symbol: Rb # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.657285890000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.842714110000000 ]    mass: 85.467800    reduced_to: 18  - symbol: Rb # 21    coordinates: [  0.500000000000000,  0.000000000000000,  0.657285890000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.842714110000000 ]    mass: 85.467800    reduced_to: 18  - symbol: Rb # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.157285890000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 24    coordinates: [  0.000000000000000,  0.500000000000000,  0.342714110000000 ]    mass: 85.467800    reduced_to: 18  - symbol: Pd # 25    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 25  - symbol: Pd # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 26  - symbol: Pd # 27    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 27  - symbol: Pd # 28    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 25  - symbol: Pd # 29    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 26  - symbol: Pd # 30    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 27  - symbol: Pd # 31    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 25  - symbol: Pd # 32    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 26  - symbol: Pd # 33    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 27  - symbol: Pd # 34    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 25  - symbol: Pd # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 26  - symbol: Pd # 36    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 27supercell:  lattice:  - [    12.422504360000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    21.050805359999998,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.161058239999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.250000000000000,  0.084070510000000,  0.115503630000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.750000000000000,  0.084070510000000,  0.115503630000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.250000000000000,  0.584070510000000,  0.115503630000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.750000000000000,  0.584070510000000,  0.115503630000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.000000000000000,  0.084070510000000,  0.384496370000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.500000000000000,  0.084070510000000,  0.384496370000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 7    coordinates: [  0.000000000000000,  0.584070510000000,  0.384496370000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 8    coordinates: [  0.500000000000000,  0.584070510000000,  0.384496370000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 9    coordinates: [  0.250000000000000,  0.415929490000000,  0.115503630000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.750000000000000,  0.415929490000000,  0.115503630000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 11    coordinates: [  0.250000000000000,  0.915929490000000,  0.115503630000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 12    coordinates: [  0.750000000000000,  0.915929490000000,  0.115503630000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 13    coordinates: [  0.000000000000000,  0.415929490000000,  0.384496370000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.500000000000000,  0.415929490000000,  0.384496370000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 15    coordinates: [  0.000000000000000,  0.915929490000000,  0.384496370000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 16    coordinates: [  0.500000000000000,  0.915929490000000,  0.384496370000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 17    coordinates: [  0.250000000000000,  0.334070510000000,  0.615503630000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 18    coordinates: [  0.750000000000000,  0.334070510000000,  0.615503630000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 19    coordinates: [  0.250000000000000,  0.834070510000000,  0.615503630000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 20    coordinates: [  0.750000000000000,  0.834070510000000,  0.615503630000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 21    coordinates: [  0.000000000000000,  0.334070510000000,  0.884496370000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 22    coordinates: [  0.500000000000000,  0.334070510000000,  0.884496370000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 23    coordinates: [  0.000000000000000,  0.834070510000000,  0.884496370000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 24    coordinates: [  0.500000000000000,  0.834070510000000,  0.884496370000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 25    coordinates: [  0.250000000000000,  0.165929490000000,  0.615503630000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 26    coordinates: [  0.750000000000000,  0.165929490000000,  0.615503630000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 27    coordinates: [  0.250000000000000,  0.665929490000000,  0.615503630000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 28    coordinates: [  0.750000000000000,  0.665929490000000,  0.615503630000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 29    coordinates: [  0.000000000000000,  0.165929490000000,  0.884496370000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 30    coordinates: [  0.500000000000000,  0.165929490000000,  0.884496370000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 31    coordinates: [  0.000000000000000,  0.665929490000000,  0.884496370000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 32    coordinates: [  0.500000000000000,  0.665929490000000,  0.884496370000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 33    coordinates: [  0.000000000000000,  0.084070510000000,  0.615503630000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 34    coordinates: [  0.500000000000000,  0.084070510000000,  0.615503630000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 35    coordinates: [  0.000000000000000,  0.584070510000000,  0.615503630000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 36    coordinates: [  0.500000000000000,  0.584070510000000,  0.615503630000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 37    coordinates: [  0.250000000000000,  0.084070510000000,  0.884496370000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 38    coordinates: [  0.750000000000000,  0.084070510000000,  0.884496370000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 39    coordinates: [  0.250000000000000,  0.584070510000000,  0.884496370000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 40    coordinates: [  0.750000000000000,  0.584070510000000,  0.884496370000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 41    coordinates: [  0.000000000000000,  0.415929490000000,  0.615503630000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 42    coordinates: [  0.500000000000000,  0.415929490000000,  0.615503630000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 43    coordinates: [  0.000000000000000,  0.915929490000000,  0.615503630000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 44    coordinates: [  0.500000000000000,  0.915929490000000,  0.615503630000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 45    coordinates: [  0.250000000000000,  0.415929490000000,  0.884496370000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 46    coordinates: [  0.750000000000000,  0.415929490000000,  0.884496370000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 47    coordinates: [  0.250000000000000,  0.915929490000000,  0.884496370000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 48    coordinates: [  0.750000000000000,  0.915929490000000,  0.884496370000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 49    coordinates: [  0.000000000000000,  0.334070510000000,  0.115503630000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 50    coordinates: [  0.500000000000000,  0.334070510000000,  0.115503630000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 51    coordinates: [  0.000000000000000,  0.834070510000000,  0.115503630000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 52    coordinates: [  0.500000000000000,  0.834070510000000,  0.115503630000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 53    coordinates: [  0.250000000000000,  0.334070510000000,  0.384496370000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 54    coordinates: [  0.750000000000000,  0.334070510000000,  0.384496370000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 55    coordinates: [  0.250000000000000,  0.834070510000000,  0.384496370000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 56    coordinates: [  0.750000000000000,  0.834070510000000,  0.384496370000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 57    coordinates: [  0.000000000000000,  0.165929490000000,  0.115503630000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 58    coordinates: [  0.500000000000000,  0.165929490000000,  0.115503630000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 59    coordinates: [  0.000000000000000,  0.665929490000000,  0.115503630000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 60    coordinates: [  0.500000000000000,  0.665929490000000,  0.115503630000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 61    coordinates: [  0.250000000000000,  0.165929490000000,  0.384496370000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 62    coordinates: [  0.750000000000000,  0.165929490000000,  0.384496370000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 63    coordinates: [  0.250000000000000,  0.665929490000000,  0.384496370000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 64    coordinates: [  0.750000000000000,  0.665929490000000,  0.384496370000000 ]    mass: 32.065000    reduced_to: 13  - symbol: Rb # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.157285890000000 ]    mass: 85.467800    reduced_to: 65  - symbol: Rb # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.157285890000000 ]    mass: 85.467800    reduced_to: 65  - symbol: Rb # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.157285890000000 ]    mass: 85.467800    reduced_to: 65  - symbol: Rb # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.157285890000000 ]    mass: 85.467800    reduced_to: 65  - symbol: Rb # 69    coordinates: [  0.250000000000000,  0.000000000000000,  0.342714110000000 ]    mass: 85.467800    reduced_to: 69  - symbol: Rb # 70    coordinates: [  0.750000000000000,  0.000000000000000,  0.342714110000000 ]    mass: 85.467800    reduced_to: 69  - symbol: Rb # 71    coordinates: [  0.250000000000000,  0.500000000000000,  0.342714110000000 ]    mass: 85.467800    reduced_to: 69  - symbol: Rb # 72    coordinates: [  0.750000000000000,  0.500000000000000,  0.342714110000000 ]    mass: 85.467800    reduced_to: 69  - symbol: Rb # 73    coordinates: [  0.000000000000000,  0.250000000000000,  0.657285890000000 ]    mass: 85.467800    reduced_to: 65  - symbol: Rb # 74    coordinates: [  0.500000000000000,  0.250000000000000,  0.657285890000000 ]    mass: 85.467800    reduced_to: 65  - symbol: Rb # 75    coordinates: [  0.000000000000000,  0.750000000000000,  0.657285890000000 ]    mass: 85.467800    reduced_to: 65  - symbol: Rb # 76    coordinates: [  0.500000000000000,  0.750000000000000,  0.657285890000000 ]    mass: 85.467800    reduced_to: 65  - symbol: Rb # 77    coordinates: [  0.250000000000000,  0.250000000000000,  0.842714110000000 ]    mass: 85.467800    reduced_to: 69  - symbol: Rb # 78    coordinates: [  0.750000000000000,  0.250000000000000,  0.842714110000000 ]    mass: 85.467800    reduced_to: 69  - symbol: Rb # 79    coordinates: [  0.250000000000000,  0.750000000000000,  0.842714110000000 ]    mass: 85.467800    reduced_to: 69  - symbol: Rb # 80    coordinates: [  0.750000000000000,  0.750000000000000,  0.842714110000000 ]    mass: 85.467800    reduced_to: 69  - symbol: Rb # 81    coordinates: [  0.250000000000000,  0.000000000000000,  0.657285890000000 ]    mass: 85.467800    reduced_to: 65  - symbol: Rb # 82    coordinates: [  0.750000000000000,  0.000000000000000,  0.657285890000000 ]    mass: 85.467800    reduced_to: 65  - symbol: Rb # 83    coordinates: [  0.250000000000000,  0.500000000000000,  0.657285890000000 ]    mass: 85.467800    reduced_to: 65  - symbol: Rb # 84    coordinates: [  0.750000000000000,  0.500000000000000,  0.657285890000000 ]    mass: 85.467800    reduced_to: 65  - symbol: Rb # 85    coordinates: [  0.000000000000000,  0.000000000000000,  0.842714110000000 ]    mass: 85.467800    reduced_to: 69  - symbol: Rb # 86    coordinates: [  0.500000000000000,  0.000000000000000,  0.842714110000000 ]    mass: 85.467800    reduced_to: 69  - symbol: Rb # 87    coordinates: [  0.000000000000000,  0.500000000000000,  0.842714110000000 ]    mass: 85.467800    reduced_to: 69  - 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