# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/37b49bd2-8bce-4733-a930-8b871727b306/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 Ag7PSe6 / P2_13 (198) / materials id 8594](https://mdr.nims.go.jp/datasets/2c919a87-d0ae-4aeb-8e45-40665bcfb18b)

## 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: "P2_13"  number: 198  Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    10.608625070000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.608625070000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.608625070000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.249454400000000,  0.249454400000000,  0.249454400000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.250545600000000,  0.750545600000000,  0.749454400000000 ]    mass: 30.973762  - symbol: P  # 3    coordinates: [  0.749454400000000,  0.250545600000000,  0.750545600000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.750545600000000,  0.749454400000000,  0.250545600000000 ]    mass: 30.973762  - symbol: Se # 5    coordinates: [  0.372003110000000,  0.372003110000000,  0.372003110000000 ]    mass: 78.960000  - symbol: Se # 6    coordinates: [  0.127996890000000,  0.627996890000000,  0.872003110000000 ]    mass: 78.960000  - symbol: Se # 7    coordinates: [  0.872003110000000,  0.127996890000000,  0.627996890000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.627996890000000,  0.872003110000000,  0.127996890000000 ]    mass: 78.960000  - symbol: Se # 9    coordinates: [  0.858819470000000,  0.874880220000000,  0.379470650000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.379470650000000,  0.858819470000000,  0.874880220000000 ]    mass: 78.960000  - symbol: Se # 11    coordinates: [  0.874880220000000,  0.379470650000000,  0.858819470000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.625119780000000,  0.620529350000000,  0.358819470000000 ]    mass: 78.960000  - symbol: Se # 13    coordinates: [  0.879470650000000,  0.641180530000000,  0.125119780000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.125119780000000,  0.879470650000000,  0.641180530000000 ]    mass: 78.960000  - symbol: Se # 15    coordinates: [  0.120529350000000,  0.141180530000000,  0.374880220000000 ]    mass: 78.960000  - symbol: Se # 16    coordinates: [  0.620529350000000,  0.358819470000000,  0.625119780000000 ]    mass: 78.960000  - symbol: Se # 17    coordinates: [  0.374880220000000,  0.120529350000000,  0.141180530000000 ]    mass: 78.960000  - symbol: Se # 18    coordinates: [  0.358819470000000,  0.625119780000000,  0.620529350000000 ]    mass: 78.960000  - symbol: Se # 19    coordinates: [  0.141180530000000,  0.374880220000000,  0.120529350000000 ]    mass: 78.960000  - symbol: Se # 20    coordinates: [  0.641180530000000,  0.125119780000000,  0.879470650000000 ]    mass: 78.960000  - symbol: Se # 21    coordinates: [  0.702654280000000,  0.702654280000000,  0.702654280000000 ]    mass: 78.960000  - symbol: Se # 22    coordinates: [  0.797345720000000,  0.297345720000000,  0.202654280000000 ]    mass: 78.960000  - symbol: Se # 23    coordinates: [  0.202654280000000,  0.797345720000000,  0.297345720000000 ]    mass: 78.960000  - symbol: Se # 24    coordinates: [  0.297345720000000,  0.202654280000000,  0.797345720000000 ]    mass: 78.960000  - symbol: Se # 25    coordinates: [  0.973319610000000,  0.973319610000000,  0.973319610000000 ]    mass: 78.960000  - symbol: Se # 26    coordinates: [  0.526680390000000,  0.026680390000000,  0.473319610000000 ]    mass: 78.960000  - symbol: Se # 27    coordinates: [  0.473319610000000,  0.526680390000000,  0.026680390000000 ]    mass: 78.960000  - symbol: Se # 28    coordinates: [  0.026680390000000,  0.473319610000000,  0.526680390000000 ]    mass: 78.960000  - symbol: Ag # 29    coordinates: [  0.573737330000000,  0.396481520000000,  0.226411150000000 ]    mass: 107.868200  - symbol: Ag # 30    coordinates: [  0.226411150000000,  0.573737330000000,  0.396481520000000 ]    mass: 107.868200  - symbol: Ag # 31    coordinates: [  0.396481520000000,  0.226411150000000,  0.573737330000000 ]    mass: 107.868200  - symbol: Ag # 32    coordinates: [  0.103518480000000,  0.773588850000000,  0.073737330000000 ]    mass: 107.868200  - symbol: Ag # 33    coordinates: [  0.726411150000000,  0.926262670000000,  0.603518480000000 ]    mass: 107.868200  - symbol: Ag # 34    coordinates: [  0.603518480000000,  0.726411150000000,  0.926262670000000 ]    mass: 107.868200  - symbol: Ag # 35    coordinates: [  0.273588850000000,  0.426262670000000,  0.896481520000000 ]    mass: 107.868200  - symbol: Ag # 36    coordinates: [  0.773588850000000,  0.073737330000000,  0.103518480000000 ]    mass: 107.868200  - symbol: Ag # 37    coordinates: [  0.896481520000000,  0.273588850000000,  0.426262670000000 ]    mass: 107.868200  - symbol: Ag # 38    coordinates: [  0.073737330000000,  0.103518480000000,  0.773588850000000 ]    mass: 107.868200  - symbol: Ag # 39    coordinates: [  0.426262670000000,  0.896481520000000,  0.273588850000000 ]    mass: 107.868200  - symbol: Ag # 40    coordinates: [  0.926262670000000,  0.603518480000000,  0.726411150000000 ]    mass: 107.868200  - symbol: Ag # 41    coordinates: [  0.511840710000000,  0.509063430000000,  0.783150090000000 ]    mass: 107.868200  - symbol: Ag # 42    coordinates: [  0.783150090000000,  0.511840710000000,  0.509063430000000 ]    mass: 107.868200  - symbol: Ag # 43    coordinates: [  0.509063430000000,  0.783150090000000,  0.511840710000000 ]    mass: 107.868200  - symbol: Ag # 44    coordinates: [  0.990936570000000,  0.216849910000000,  0.011840710000000 ]    mass: 107.868200  - symbol: Ag # 45    coordinates: [  0.283150090000000,  0.988159290000000,  0.490936570000000 ]    mass: 107.868200  - symbol: Ag # 46    coordinates: [  0.490936570000000,  0.283150090000000,  0.988159290000000 ]    mass: 107.868200  - symbol: Ag # 47    coordinates: [  0.716849910000000,  0.488159290000000,  0.009063430000000 ]    mass: 107.868200  - symbol: Ag # 48    coordinates: [  0.216849910000000,  0.011840710000000,  0.990936570000000 ]    mass: 107.868200  - symbol: Ag # 49    coordinates: [  0.009063430000000,  0.716849910000000,  0.488159290000000 ]    mass: 107.868200  - symbol: Ag # 50    coordinates: [  0.011840710000000,  0.990936570000000,  0.216849910000000 ]    mass: 107.868200  - symbol: Ag # 51    coordinates: [  0.488159290000000,  0.009063430000000,  0.716849910000000 ]    mass: 107.868200  - symbol: Ag # 52    coordinates: [  0.988159290000000,  0.490936570000000,  0.283150090000000 ]    mass: 107.868200  - symbol: Ag # 53    coordinates: [  0.837677550000000,  0.837677550000000,  0.837677550000000 ]    mass: 107.868200  - symbol: Ag # 54    coordinates: [  0.662322450000000,  0.162322450000000,  0.337677550000000 ]    mass: 107.868200  - symbol: Ag # 55    coordinates: [  0.337677550000000,  0.662322450000000,  0.162322450000000 ]    mass: 107.868200  - symbol: Ag # 56    coordinates: [  0.162322450000000,  0.337677550000000,  0.662322450000000 ]    mass: 107.868200  reciprocal_lattice: # without 2pi  - [     0.094262922235596,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.094262922235596,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.094262922235596 ] # c*unit_cell:  lattice:  - [    10.608625070000000,     0.000000000000000,    -0.000000000000000 ] # a  - [     0.000000000000000,    10.608625070000000,    -0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.608625070000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.249454400000000,  0.249454400000000,  0.249454400000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.250545600000000,  0.750545600000000,  0.749454400000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.749454400000000,  0.250545600000000,  0.750545600000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.750545600000000,  0.749454400000000,  0.250545600000000 ]    mass: 30.973762    reduced_to: 4  - symbol: Se # 5    coordinates: [  0.372003110000000,  0.372003110000000,  0.372003110000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.127996890000000,  0.627996890000000,  0.872003110000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 7    coordinates: [  0.872003110000000,  0.127996890000000,  0.627996890000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 8    coordinates: [  0.627996890000000,  0.872003110000000,  0.127996890000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 9    coordinates: [  0.858819470000000,  0.874880220000000,  0.379470650000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.379470650000000,  0.858819470000000,  0.874880220000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 11    coordinates: [  0.874880220000000,  0.379470650000000,  0.858819470000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 12    coordinates: [  0.625119780000000,  0.620529350000000,  0.358819470000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 13    coordinates: [  0.879470650000000,  0.641180530000000,  0.125119780000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.125119780000000,  0.879470650000000,  0.641180530000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 15    coordinates: [  0.120529350000000,  0.141180530000000,  0.374880220000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.620529350000000,  0.358819470000000,  0.625119780000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.374880220000000,  0.120529350000000,  0.141180530000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.358819470000000,  0.625119780000000,  0.620529350000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.141180530000000,  0.374880220000000,  0.120529350000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.641180530000000,  0.125119780000000,  0.879470650000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.702654280000000,  0.702654280000000,  0.702654280000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.797345720000000,  0.297345720000000,  0.202654280000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.202654280000000,  0.797345720000000,  0.297345720000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.297345720000000,  0.202654280000000,  0.797345720000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 25    coordinates: [  0.973319610000000,  0.973319610000000,  0.973319610000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.526680390000000,  0.026680390000000,  0.473319610000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 27    coordinates: [  0.473319610000000,  0.526680390000000,  0.026680390000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.026680390000000,  0.473319610000000,  0.526680390000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Ag # 29    coordinates: [  0.573737330000000,  0.396481520000000,  0.226411150000000 ]    mass: 107.868200    reduced_to: 29  - symbol: Ag # 30    coordinates: [  0.226411150000000,  0.573737330000000,  0.396481520000000 ]    mass: 107.868200    reduced_to: 30  - symbol: Ag # 31    coordinates: [  0.396481520000000,  0.226411150000000,  0.573737330000000 ]    mass: 107.868200    reduced_to: 31  - symbol: Ag # 32    coordinates: [  0.103518480000000,  0.773588850000000,  0.073737330000000 ]    mass: 107.868200    reduced_to: 32  - symbol: Ag # 33    coordinates: [  0.726411150000000,  0.926262670000000,  0.603518480000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 34    coordinates: [  0.603518480000000,  0.726411150000000,  0.926262670000000 ]    mass: 107.868200    reduced_to: 34  - symbol: Ag # 35    coordinates: [  0.273588850000000,  0.426262670000000,  0.896481520000000 ]    mass: 107.868200    reduced_to: 35  - symbol: Ag # 36    coordinates: [  0.773588850000000,  0.073737330000000,  0.103518480000000 ]    mass: 107.868200    reduced_to: 36  - symbol: Ag # 37    coordinates: [  0.896481520000000,  0.273588850000000,  0.426262670000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 38    coordinates: [  0.073737330000000,  0.103518480000000,  0.773588850000000 ]    mass: 107.868200    reduced_to: 38  - symbol: Ag # 39    coordinates: [  0.426262670000000,  0.896481520000000,  0.273588850000000 ]    mass: 107.868200    reduced_to: 39  - symbol: Ag # 40    coordinates: [  0.926262670000000,  0.603518480000000,  0.726411150000000 ]    mass: 107.868200    reduced_to: 40  - symbol: Ag # 41    coordinates: [  0.511840710000000,  0.509063430000000,  0.783150090000000 ]    mass: 107.868200    reduced_to: 41  - symbol: Ag # 42    coordinates: [  0.783150090000000,  0.511840710000000,  0.509063430000000 ]    mass: 107.868200    reduced_to: 42  - symbol: Ag # 43    coordinates: [  0.509063430000000,  0.783150090000000,  0.511840710000000 ]    mass: 107.868200    reduced_to: 43  - symbol: Ag # 44    coordinates: [  0.990936570000000,  0.216849910000000,  0.011840710000000 ]    mass: 107.868200    reduced_to: 44  - symbol: Ag # 45    coordinates: [  0.283150090000000,  0.988159290000000,  0.490936570000000 ]    mass: 107.868200    reduced_to: 45  - symbol: Ag # 46    coordinates: [  0.490936570000000,  0.283150090000000,  0.988159290000000 ]    mass: 107.868200    reduced_to: 46  - symbol: Ag # 47    coordinates: [  0.716849910000000,  0.488159290000000,  0.009063430000000 ]    mass: 107.868200    reduced_to: 47  - symbol: Ag # 48    coordinates: [  0.216849910000000,  0.011840710000000,  0.990936570000000 ]    mass: 107.868200    reduced_to: 48  - symbol: Ag # 49    coordinates: [  0.009063430000000,  0.716849910000000,  0.488159290000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 50    coordinates: [  0.011840710000000,  0.990936570000000,  0.216849910000000 ]    mass: 107.868200    reduced_to: 50  - symbol: Ag # 51    coordinates: [  0.488159290000000,  0.009063430000000,  0.716849910000000 ]    mass: 107.868200    reduced_to: 51  - symbol: Ag # 52    coordinates: [  0.988159290000000,  0.490936570000000,  0.283150090000000 ]    mass: 107.868200    reduced_to: 52  - symbol: Ag # 53    coordinates: [  0.837677550000000,  0.837677550000000,  0.837677550000000 ]    mass: 107.868200    reduced_to: 53  - symbol: Ag # 54    coordinates: [  0.662322450000000,  0.162322450000000,  0.337677550000000 ]    mass: 107.868200    reduced_to: 54  - symbol: Ag # 55    coordinates: [  0.337677550000000,  0.662322450000000,  0.162322450000000 ]    mass: 107.868200    reduced_to: 55  - symbol: Ag # 56    coordinates: [  0.162322450000000,  0.337677550000000,  0.662322450000000 ]    mass: 107.868200    reduced_to: 56supercell:  lattice:  - [    10.608625070000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.608625070000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.608625070000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.249454400000000,  0.249454400000000,  0.249454400000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.250545600000000,  0.750545600000000,  0.749454400000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.749454400000000,  0.250545600000000,  0.750545600000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.750545600000000,  0.749454400000000,  0.250545600000000 ]    mass: 30.973762    reduced_to: 4  - symbol: Se # 5    coordinates: [  0.372003110000000,  0.372003110000000,  0.372003110000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.127996890000000,  0.627996890000000,  0.872003110000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 7    coordinates: [  0.872003110000000,  0.127996890000000,  0.627996890000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 8    coordinates: [  0.627996890000000,  0.872003110000000,  0.127996890000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 9    coordinates: [  0.858819470000000,  0.874880220000000,  0.379470650000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.379470650000000,  0.858819470000000,  0.874880220000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 11    coordinates: [  0.874880220000000,  0.379470650000000,  0.858819470000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 12    coordinates: [  0.625119780000000,  0.620529350000000,  0.358819470000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 13    coordinates: [  0.879470650000000,  0.641180530000000,  0.125119780000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.125119780000000,  0.879470650000000,  0.641180530000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 15    coordinates: [  0.120529350000000,  0.141180530000000,  0.374880220000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.620529350000000,  0.358819470000000,  0.625119780000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.374880220000000,  0.120529350000000,  0.141180530000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.358819470000000,  0.625119780000000,  0.620529350000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.141180530000000,  0.374880220000000,  0.120529350000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.641180530000000,  0.125119780000000,  0.879470650000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.702654280000000,  0.702654280000000,  0.702654280000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.797345720000000,  0.297345720000000,  0.202654280000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.202654280000000,  0.797345720000000,  0.297345720000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.297345720000000,  0.202654280000000,  0.797345720000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 25    coordinates: [  0.973319610000000,  0.973319610000000,  0.973319610000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.526680390000000,  0.026680390000000,  0.473319610000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 27    coordinates: [  0.473319610000000,  0.526680390000000,  0.026680390000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.026680390000000,  0.473319610000000,  0.526680390000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Ag # 29    coordinates: [  0.573737330000000,  0.396481520000000,  0.226411150000000 ]    mass: 107.868200    reduced_to: 29  - symbol: Ag # 30    coordinates: [  0.226411150000000,  0.573737330000000,  0.396481520000000 ]    mass: 107.868200    reduced_to: 30  - symbol: Ag # 31    coordinates: [  0.396481520000000,  0.226411150000000,  0.573737330000000 ]    mass: 107.868200    reduced_to: 31  - symbol: Ag # 32    coordinates: [  0.103518480000000,  0.773588850000000,  0.073737330000000 ]    mass: 107.868200    reduced_to: 32  - symbol: Ag # 33    coordinates: [  0.726411150000000,  0.926262670000000,  0.603518480000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 34    coordinates: [  0.603518480000000,  0.726411150000000,  0.926262670000000 ]    mass: 107.868200    reduced_to: 34  - symbol: Ag # 35    coordinates: [  0.273588850000000,  0.426262670000000,  0.896481520000000 ]    mass: 107.868200    reduced_to: 35  - 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