# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/80195de7-d3c4-45b5-9f38-cd2fb2a68c8d/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 CuAg3S2 / I4_1/amd (141) / materials id 5725](https://mdr.nims.go.jp/datasets/79ffb761-b026-4550-8ffc-797709646dad)

## 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: "I4_1/amd"  number: 141  Hall_symbol: "I 4bw 2bw -1bw"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -4.121281675000000,     4.121281675000000,     6.015198135000000 ] # a  - [     4.121281675000000,    -4.121281675000000,     6.015198135000000 ] # b  - [     4.121281675000000,     4.121281675000000,    -6.015198135000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.076113790000000,  0.337301940000000,  0.738811850000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.598490090000000,  0.337301940000000,  0.261188150000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.662698060000000,  0.923886210000000,  0.261188150000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.087301940000000,  0.848490090000000,  0.761188150000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.087301940000000,  0.326113790000000,  0.238811850000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.662698060000000,  0.401509910000000,  0.738811850000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.151509910000000,  0.912698060000000,  0.238811850000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.673886210000000,  0.912698060000000,  0.761188150000000 ]    mass: 32.065000  - symbol: Cu # 9    coordinates: [  0.650258630000000,  0.650258630000000,  0.000000000000000 ]    mass: 63.546000  - symbol: Cu # 10    coordinates: [  0.400258630000000,  0.900258630000000,  0.500000000000000 ]    mass: 63.546000  - symbol: Cu # 11    coordinates: [  0.099741370000000,  0.599741370000000,  0.500000000000000 ]    mass: 63.546000  - symbol: Cu # 12    coordinates: [  0.349741370000000,  0.349741370000000,  0.000000000000000 ]    mass: 63.546000  - symbol: Ag # 13    coordinates: [  0.434513040000000,  0.934513040000000,  0.869026080000000 ]    mass: 107.868200  - symbol: Ag # 14    coordinates: [  0.315486960000000,  0.684513040000000,  0.000000000000000 ]    mass: 107.868200  - symbol: Ag # 15    coordinates: [  0.684513040000000,  0.315486960000000,  0.000000000000000 ]    mass: 107.868200  - symbol: Ag # 16    coordinates: [  0.065486960000000,  0.565486960000000,  0.130973920000000 ]    mass: 107.868200  - symbol: Ag # 17    coordinates: [  0.315486960000000,  0.315486960000000,  0.630973920000000 ]    mass: 107.868200  - symbol: Ag # 18    coordinates: [  0.434513040000000,  0.565486960000000,  0.500000000000000 ]    mass: 107.868200  - symbol: Ag # 19    coordinates: [  0.065486960000000,  0.934513040000000,  0.500000000000000 ]    mass: 107.868200  - symbol: Ag # 20    coordinates: [  0.684513040000000,  0.684513040000000,  0.369026080000000 ]    mass: 107.868200  - symbol: Ag # 21    coordinates: [  0.875000000000000,  0.125000000000000,  0.250000000000000 ]    mass: 107.868200  - symbol: Ag # 22    coordinates: [  0.375000000000000,  0.125000000000000,  0.250000000000000 ]    mass: 107.868200  - symbol: Ag # 23    coordinates: [  0.875000000000000,  0.125000000000000,  0.750000000000000 ]    mass: 107.868200  - symbol: Ag # 24    coordinates: [  0.875000000000000,  0.625000000000000,  0.750000000000000 ]    mass: 107.868200  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.121321481866439,     0.083122781457639 ] # a*  - [     0.121321481866439,     0.000000000000000,     0.083122781457639 ] # b*  - [     0.121321481866439,     0.121321481866439,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.242563349999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -0.000000000000000,     8.242563349999999,    -0.000000000000000 ] # b  - [     0.000000000000000,    -0.000000000000000,    12.030396270000001 ] # c  points:  - symbol: S  # 1    coordinates: [  0.500000000000000,  0.238811850000000,  0.837301940000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.500000000000000,  0.761188150000000,  0.837301940000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.261188150000000,  0.000000000000000,  0.662698060000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.761188150000000,  0.000000000000000,  0.087301940000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.738811850000000,  0.500000000000000,  0.587301940000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.238811850000000,  0.500000000000000,  0.162698060000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.500000000000000,  0.738811850000000,  0.412698060000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.500000000000000,  0.261188150000000,  0.412698060000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.000000000000000,  0.738811850000000,  0.337301940000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.000000000000000,  0.261188150000000,  0.337301940000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 11    coordinates: [  0.761188150000000,  0.500000000000000,  0.162698060000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 12    coordinates: [  0.261188150000000,  0.500000000000000,  0.587301940000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 13    coordinates: [  0.238811850000000,  0.000000000000000,  0.087301940000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 14    coordinates: [  0.738811850000000,  0.000000000000000,  0.662698060000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 15    coordinates: [  0.000000000000000,  0.238811850000000,  0.912698060000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 16    coordinates: [  0.000000000000000,  0.761188150000000,  0.912698060000000 ]    mass: 32.065000    reduced_to: 8  - symbol: Cu # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.650258630000000 ]    mass: 63.546000    reduced_to: 17  - symbol: Cu # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.400258630000000 ]    mass: 63.546000    reduced_to: 18  - symbol: Cu # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.599741370000000 ]    mass: 63.546000    reduced_to: 19  - symbol: Cu # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.849741370000000 ]    mass: 63.546000    reduced_to: 20  - symbol: Cu # 21    coordinates: [  0.500000000000000,  0.500000000000000,  0.150258630000000 ]    mass: 63.546000    reduced_to: 17  - symbol: Cu # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.900258630000000 ]    mass: 63.546000    reduced_to: 18  - symbol: Cu # 23    coordinates: [  0.500000000000000,  0.000000000000000,  0.099741370000000 ]    mass: 63.546000    reduced_to: 19  - symbol: Cu # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.349741370000000 ]    mass: 63.546000    reduced_to: 20  - symbol: Ag # 25    coordinates: [  0.184513040000000,  0.684513040000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 26    coordinates: [  0.184513040000000,  0.815486960000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 26  - symbol: Ag # 27    coordinates: [  0.315486960000000,  0.684513040000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 27  - symbol: Ag # 28    coordinates: [  0.815486960000000,  0.315486960000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 28  - symbol: Ag # 29    coordinates: [  0.815486960000000,  0.815486960000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 29  - symbol: Ag # 30    coordinates: [  0.815486960000000,  0.684513040000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 30  - symbol: Ag # 31    coordinates: [  0.684513040000000,  0.815486960000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 31  - symbol: Ag # 32    coordinates: [  0.184513040000000,  0.184513040000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 32  - symbol: Ag # 33    coordinates: [  0.750000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 34    coordinates: [  0.500000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 107.868200    reduced_to: 34  - symbol: Ag # 35    coordinates: [  0.500000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 107.868200    reduced_to: 35  - symbol: Ag # 36    coordinates: [  0.250000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 107.868200    reduced_to: 36  - symbol: Ag # 37    coordinates: [  0.684513040000000,  0.184513040000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 38    coordinates: [  0.684513040000000,  0.315486960000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 26  - symbol: Ag # 39    coordinates: [  0.815486960000000,  0.184513040000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 27  - symbol: Ag # 40    coordinates: [  0.315486960000000,  0.815486960000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 28  - symbol: Ag # 41    coordinates: [  0.315486960000000,  0.315486960000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 29  - symbol: Ag # 42    coordinates: [  0.315486960000000,  0.184513040000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 30  - symbol: Ag # 43    coordinates: [  0.184513040000000,  0.315486960000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 31  - symbol: Ag # 44    coordinates: [  0.684513040000000,  0.684513040000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 32  - symbol: Ag # 45    coordinates: [  0.250000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 46    coordinates: [  0.000000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 107.868200    reduced_to: 34  - symbol: Ag # 47    coordinates: [  0.000000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 107.868200    reduced_to: 35  - symbol: Ag # 48    coordinates: [  0.750000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 107.868200    reduced_to: 36supercell:  lattice:  - [     8.242563349999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.242563349999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.030396270000001 ] # c  points:  - symbol: S  # 1    coordinates: [  0.500000000000000,  0.238811850000000,  0.837301940000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.500000000000000,  0.761188150000000,  0.837301940000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.261188150000000,  0.000000000000000,  0.662698060000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.761188150000000,  0.000000000000000,  0.087301940000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.738811850000000,  0.500000000000000,  0.587301940000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.238811850000000,  0.500000000000000,  0.162698060000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.500000000000000,  0.738811850000000,  0.412698060000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.500000000000000,  0.261188150000000,  0.412698060000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.000000000000000,  0.738811850000000,  0.337301940000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.000000000000000,  0.261188150000000,  0.337301940000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 11    coordinates: [  0.761188150000000,  0.500000000000000,  0.162698060000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 12    coordinates: [  0.261188150000000,  0.500000000000000,  0.587301940000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 13    coordinates: [  0.238811850000000,  0.000000000000000,  0.087301940000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 14    coordinates: [  0.738811850000000,  0.000000000000000,  0.662698060000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 15    coordinates: [  0.000000000000000,  0.238811850000000,  0.912698060000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 16    coordinates: [  0.000000000000000,  0.761188150000000,  0.912698060000000 ]    mass: 32.065000    reduced_to: 8  - symbol: Cu # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.650258630000000 ]    mass: 63.546000    reduced_to: 17  - symbol: Cu # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.400258630000000 ]    mass: 63.546000    reduced_to: 18  - symbol: Cu # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.599741370000000 ]    mass: 63.546000    reduced_to: 19  - symbol: Cu # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.849741370000000 ]    mass: 63.546000    reduced_to: 20  - symbol: Cu # 21    coordinates: [  0.500000000000000,  0.500000000000000,  0.150258630000000 ]    mass: 63.546000    reduced_to: 17  - symbol: Cu # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.900258630000000 ]    mass: 63.546000    reduced_to: 18  - symbol: Cu # 23    coordinates: [  0.500000000000000,  0.000000000000000,  0.099741370000000 ]    mass: 63.546000    reduced_to: 19  - symbol: Cu # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.349741370000000 ]    mass: 63.546000    reduced_to: 20  - symbol: Ag # 25    coordinates: [  0.184513040000000,  0.684513040000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 26    coordinates: [  0.184513040000000,  0.815486960000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 26  - symbol: Ag # 27    coordinates: [  0.315486960000000,  0.684513040000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 27  - symbol: Ag # 28    coordinates: [  0.815486960000000,  0.315486960000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 28  - symbol: Ag # 29    coordinates: [  0.815486960000000,  0.815486960000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 29  - symbol: Ag # 30    coordinates: [  0.815486960000000,  0.684513040000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 30  - symbol: Ag # 31    coordinates: [  0.684513040000000,  0.815486960000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 31  - symbol: Ag # 32    coordinates: [  0.184513040000000,  0.184513040000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 32  - symbol: Ag # 33    coordinates: [  0.750000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 34    coordinates: [  0.500000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 107.868200    reduced_to: 34  - symbol: Ag # 35    coordinates: [  0.500000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 107.868200    reduced_to: 35  - symbol: Ag # 36    coordinates: [  0.250000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 107.868200    reduced_to: 36  - symbol: Ag # 37    coordinates: [  0.684513040000000,  0.184513040000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 38    coordinates: [  0.684513040000000,  0.315486960000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 26  - symbol: Ag # 39    coordinates: [  0.815486960000000,  0.184513040000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 27  - symbol: Ag # 40    coordinates: [  0.315486960000000,  0.815486960000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 28  - symbol: Ag # 41    coordinates: [  0.315486960000000,  0.315486960000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 29  - symbol: Ag # 42    coordinates: [  0.315486960000000,  0.184513040000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 30  - symbol: Ag # 43    coordinates: [  0.184513040000000,  0.315486960000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 31  - symbol: Ag # 44    coordinates: [  0.684513040000000,  0.684513040000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 32  - symbol: Ag # 45    coordinates: [  0.250000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 46    coordinates: [  0.000000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 107.868200    reduced_to: 34  - symbol: Ag # 47    coordinates: [  0.000000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 107.868200    reduced_to: 35  - symbol: Ag # 48    coordinates: [  0.750000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 107.868200    reduced_to: 36displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0374005200000000,  0.0002379800000000, -0.0002118500000000 ]  - [  -0.0020308900000000, -0.0001386300000000,  0.0001274700000000 ]  - [   0.0020276800000000,  0.0044272500000000,  0.0047693800000000 ]  - [   0.0008842900000000, -0.0016218700000000,  0.0027983300000000 ]  - [   0.0013332300000000,  0.0016155300000000, -0.0019989400000000 ]  - [   0.0005773100000000,  0.0010664000000000,  0.0007145700000000 ]  - [  -0.0002496300000000,  0.0001380300000000, -0.0001310100000000 ]  - [  -0.0002215200000000, -0.0001397900000000, -0.0001312000000000 ]  - [   0.0005789300000000,  0.0001400800000000,  0.0001174800000000 ]  - [   0.0001132400000000, -0.0001418800000000,  0.0001261800000000 ]  - [   0.0002898300000000, -0.0010684800000000, -0.0009601700000000 ]  - [   0.0010653600000000, -0.0016053300000000,  0.0022275500000000 ]  - [   0.0011705500000000,  0.0015988400000000, -0.0025277600000000 ]  - [   0.0023037600000000, -0.0044813200000000, -0.0050712800000000 ]  - [   0.0128800700000000,  0.0001478000000000, -0.0001038100000000 ]  - [   0.0005159600000000, -0.0001410000000000, -0.0001223500000000 ]  - [  -0.0002967100000000,  0.0000022500000000, -0.0000246400000000 ]  - [  -0.0001589200000000,  0.0000012200000000, -0.0000208700000000 ]  - [  -0.0013099400000000, -0.0000077500000000,  0.0000237600000000 ]  - [  -0.0005895500000000, -0.0001568400000000,  0.0000303000000000 ]  - [  -0.0005457600000000, -0.0000024400000000, -0.0000225300000000 ]  - [   0.0007776900000000,  0.0000110400000000, -0.0000218200000000 ]  - [  -0.0011328700000000,  0.0000009000000000,  0.0000233400000000 ]  - [  -0.0000119400000000,  0.0000012300000000,  0.0000173700000000 ]  - 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