# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/916028b3-fea7-4d03-b03f-b273efdac9a1/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 Rb2Pt3S4 / Fmmm (69) / materials id 4030](https://mdr.nims.go.jp/datasets/ec266261-7a38-432c-978e-280137af4b3c)

## 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,     5.421586400000000,     6.405583060000000 ] # a  - [     3.191278270000000,     0.000000000000000,     6.405583060000000 ] # b  - [     3.191278270000000,     5.421586400000000,     0.000000000000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.053386830000000,  0.717209530000000,  0.282790470000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.946613170000000,  0.282790470000000,  0.717209530000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.282790470000000,  0.946613170000000,  0.053386830000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.717209530000000,  0.053386830000000,  0.946613170000000 ]    mass: 32.065000  - symbol: Rb # 5    coordinates: [  0.348430800000000,  0.348430800000000,  0.651569200000000 ]    mass: 85.467800  - symbol: Rb # 6    coordinates: [  0.651569200000000,  0.651569200000000,  0.348430800000000 ]    mass: 85.467800  - symbol: Pt # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 195.084000  - symbol: Pt # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 195.084000  - symbol: Pt # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000  reciprocal_lattice: # without 2pi  - [    -0.156677029609204,     0.092223929143691,     0.078056906813413 ] # a*  - [     0.156677029609204,    -0.092223929143691,     0.078056906813413 ] # b*  - [     0.156677029609204,     0.092223929143691,    -0.078056906813413 ] # c*unit_cell:  lattice:  - [     6.382556540000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.843172800000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.811166119999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.500000000000000,  0.668088650000000,  0.885298180000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.000000000000000,  0.331911350000000,  0.614701820000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.000000000000000,  0.668088650000000,  0.614701820000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.500000000000000,  0.331911350000000,  0.885298180000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.500000000000000,  0.168088650000000,  0.385298180000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.000000000000000,  0.831911350000000,  0.114701820000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 7    coordinates: [  0.000000000000000,  0.168088650000000,  0.114701820000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 8    coordinates: [  0.500000000000000,  0.831911350000000,  0.385298180000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 9    coordinates: [  0.000000000000000,  0.668088650000000,  0.385298180000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.500000000000000,  0.331911350000000,  0.114701820000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 11    coordinates: [  0.500000000000000,  0.668088650000000,  0.114701820000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 12    coordinates: [  0.000000000000000,  0.331911350000000,  0.385298180000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 13    coordinates: [  0.000000000000000,  0.168088650000000,  0.885298180000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 14    coordinates: [  0.500000000000000,  0.831911350000000,  0.614701820000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 15    coordinates: [  0.500000000000000,  0.168088650000000,  0.614701820000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 16    coordinates: [  0.000000000000000,  0.831911350000000,  0.885298180000000 ]    mass: 32.065000    reduced_to: 4  - symbol: Rb # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.848430800000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.651569200000000 ]    mass: 85.467800    reduced_to: 18  - symbol: Rb # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.348430800000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 20    coordinates: [  0.000000000000000,  0.500000000000000,  0.151569200000000 ]    mass: 85.467800    reduced_to: 18  - symbol: Rb # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.348430800000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.151569200000000 ]    mass: 85.467800    reduced_to: 18  - symbol: Rb # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.848430800000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.651569200000000 ]    mass: 85.467800    reduced_to: 18  - symbol: Pt # 25    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 25  - symbol: Pt # 26    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 26  - symbol: Pt # 27    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 27  - symbol: Pt # 28    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 25  - symbol: Pt # 29    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 26  - symbol: Pt # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 27  - symbol: Pt # 31    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 25  - symbol: Pt # 32    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 26  - symbol: Pt # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 27  - symbol: Pt # 34    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 25  - symbol: Pt # 35    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 26  - symbol: Pt # 36    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 27supercell:  lattice:  - [    12.765113080000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    21.686345599999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.811166119999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.250000000000000,  0.334044325000000,  0.885298180000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.750000000000000,  0.334044325000000,  0.885298180000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.250000000000000,  0.834044325000000,  0.885298180000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.750000000000000,  0.834044325000000,  0.885298180000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.000000000000000,  0.165955675000000,  0.614701820000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.500000000000000,  0.165955675000000,  0.614701820000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 7    coordinates: [  0.000000000000000,  0.665955675000000,  0.614701820000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 8    coordinates: [  0.500000000000000,  0.665955675000000,  0.614701820000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 9    coordinates: [  0.000000000000000,  0.334044325000000,  0.614701820000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.500000000000000,  0.334044325000000,  0.614701820000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 11    coordinates: [  0.000000000000000,  0.834044325000000,  0.614701820000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 12    coordinates: [  0.500000000000000,  0.834044325000000,  0.614701820000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 13    coordinates: [  0.250000000000000,  0.165955675000000,  0.885298180000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.750000000000000,  0.165955675000000,  0.885298180000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 15    coordinates: [  0.250000000000000,  0.665955675000000,  0.885298180000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 16    coordinates: [  0.750000000000000,  0.665955675000000,  0.885298180000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 17    coordinates: [  0.250000000000000,  0.084044325000000,  0.385298180000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 18    coordinates: [  0.750000000000000,  0.084044325000000,  0.385298180000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 19    coordinates: [  0.250000000000000,  0.584044325000000,  0.385298180000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 20    coordinates: [  0.750000000000000,  0.584044325000000,  0.385298180000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 21    coordinates: [  0.000000000000000,  0.415955675000000,  0.114701820000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 22    coordinates: [  0.500000000000000,  0.415955675000000,  0.114701820000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 23    coordinates: [  0.000000000000000,  0.915955675000000,  0.114701820000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 24    coordinates: [  0.500000000000000,  0.915955675000000,  0.114701820000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 25    coordinates: [  0.000000000000000,  0.084044325000000,  0.114701820000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 26    coordinates: [  0.500000000000000,  0.084044325000000,  0.114701820000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 27    coordinates: [  0.000000000000000,  0.584044325000000,  0.114701820000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 28    coordinates: [  0.500000000000000,  0.584044325000000,  0.114701820000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 29    coordinates: [  0.250000000000000,  0.415955675000000,  0.385298180000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 30    coordinates: [  0.750000000000000,  0.415955675000000,  0.385298180000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 31    coordinates: [  0.250000000000000,  0.915955675000000,  0.385298180000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 32    coordinates: [  0.750000000000000,  0.915955675000000,  0.385298180000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 33    coordinates: [  0.000000000000000,  0.334044325000000,  0.385298180000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 34    coordinates: [  0.500000000000000,  0.334044325000000,  0.385298180000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 35    coordinates: [  0.000000000000000,  0.834044325000000,  0.385298180000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 36    coordinates: [  0.500000000000000,  0.834044325000000,  0.385298180000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 37    coordinates: [  0.250000000000000,  0.165955675000000,  0.114701820000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 38    coordinates: [  0.750000000000000,  0.165955675000000,  0.114701820000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 39    coordinates: [  0.250000000000000,  0.665955675000000,  0.114701820000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 40    coordinates: [  0.750000000000000,  0.665955675000000,  0.114701820000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 41    coordinates: [  0.250000000000000,  0.334044325000000,  0.114701820000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 42    coordinates: [  0.750000000000000,  0.334044325000000,  0.114701820000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 43    coordinates: [  0.250000000000000,  0.834044325000000,  0.114701820000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 44    coordinates: [  0.750000000000000,  0.834044325000000,  0.114701820000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 45    coordinates: [  0.000000000000000,  0.165955675000000,  0.385298180000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 46    coordinates: [  0.500000000000000,  0.165955675000000,  0.385298180000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 47    coordinates: [  0.000000000000000,  0.665955675000000,  0.385298180000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 48    coordinates: [  0.500000000000000,  0.665955675000000,  0.385298180000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 49    coordinates: [  0.000000000000000,  0.084044325000000,  0.885298180000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 50    coordinates: [  0.500000000000000,  0.084044325000000,  0.885298180000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 51    coordinates: [  0.000000000000000,  0.584044325000000,  0.885298180000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 52    coordinates: [  0.500000000000000,  0.584044325000000,  0.885298180000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 53    coordinates: [  0.250000000000000,  0.415955675000000,  0.614701820000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 54    coordinates: [  0.750000000000000,  0.415955675000000,  0.614701820000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 55    coordinates: [  0.250000000000000,  0.915955675000000,  0.614701820000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 56    coordinates: [  0.750000000000000,  0.915955675000000,  0.614701820000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 57    coordinates: [  0.250000000000000,  0.084044325000000,  0.614701820000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 58    coordinates: [  0.750000000000000,  0.084044325000000,  0.614701820000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 59    coordinates: [  0.250000000000000,  0.584044325000000,  0.614701820000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 60    coordinates: [  0.750000000000000,  0.584044325000000,  0.614701820000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 61    coordinates: [  0.000000000000000,  0.415955675000000,  0.885298180000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 62    coordinates: [  0.500000000000000,  0.415955675000000,  0.885298180000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 63    coordinates: [  0.000000000000000,  0.915955675000000,  0.885298180000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 64    coordinates: [  0.500000000000000,  0.915955675000000,  0.885298180000000 ]    mass: 32.065000    reduced_to: 13  - symbol: Rb # 65    coordinates: [  0.250000000000000,  0.000000000000000,  0.848430800000000 ]    mass: 85.467800    reduced_to: 65  - symbol: Rb # 66    coordinates: [  0.750000000000000,  0.000000000000000,  0.848430800000000 ]    mass: 85.467800    reduced_to: 65  - symbol: Rb # 67    coordinates: [  0.250000000000000,  0.500000000000000,  0.848430800000000 ]    mass: 85.467800    reduced_to: 65  - symbol: Rb # 68    coordinates: [  0.750000000000000,  0.500000000000000,  0.848430800000000 ]    mass: 85.467800    reduced_to: 65  - symbol: Rb # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.651569200000000 ]    mass: 85.467800    reduced_to: 69  - symbol: Rb # 70    coordinates: [  0.500000000000000,  0.000000000000000,  0.651569200000000 ]    mass: 85.467800    reduced_to: 69  - symbol: Rb # 71    coordinates: [  0.000000000000000,  0.500000000000000,  0.651569200000000 ]    mass: 85.467800    reduced_to: 69  - symbol: Rb # 72    coordinates: [  0.500000000000000,  0.500000000000000,  0.651569200000000 ]    mass: 85.467800    reduced_to: 69  - symbol: Rb # 73    coordinates: [  0.250000000000000,  0.250000000000000,  0.348430800000000 ]    mass: 85.467800    reduced_to: 65  - symbol: Rb # 74    coordinates: [  0.750000000000000,  0.250000000000000,  0.348430800000000 ]    mass: 85.467800    reduced_to: 65  - symbol: Rb # 75    coordinates: [  0.250000000000000,  0.750000000000000,  0.348430800000000 ]    mass: 85.467800    reduced_to: 65  - symbol: Rb # 76    coordinates: [  0.750000000000000,  0.750000000000000,  0.348430800000000 ]    mass: 85.467800    reduced_to: 65  - symbol: Rb # 77    coordinates: [  0.000000000000000,  0.250000000000000,  0.151569200000000 ]    mass: 85.467800    reduced_to: 69  - symbol: Rb # 78    coordinates: [  0.500000000000000,  0.250000000000000,  0.151569200000000 ]    mass: 85.467800    reduced_to: 69  - symbol: Rb # 79    coordinates: [  0.000000000000000,  0.750000000000000,  0.151569200000000 ]    mass: 85.467800    reduced_to: 69  - 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