# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/506cabde-7937-49c6-931f-1ebcb4d54e81/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 K3P5RuSe10 / P2_1/m (11) / materials id 568011](https://mdr.nims.go.jp/datasets/a222b5be-c40c-400f-9eb6-b4821f3f7795)

## 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_1/m"  number: 11  Hall_symbol: "-P 2yb"supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    11.094046250000000,     0.000000000000000,    -0.037265510000000 ] # a  - [     0.000000000000000,     7.283142360000000,     0.000000000000000 ] # b  - [    -0.706449750000000,     0.000000000000000,    12.443479040000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.019101910000000,  0.750000000000000,  0.608173740000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.980898090000000,  0.250000000000000,  0.391826260000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.901334380000000,  0.750000000000000,  0.070395930000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.521178330000000,  0.750000000000000,  0.614997870000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.098665620000000,  0.250000000000000,  0.929604070000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.478821670000000,  0.250000000000000,  0.385002130000000 ]    mass: 39.098300  - symbol: P  # 7    coordinates: [  0.722982050000000,  0.250000000000000,  0.591933520000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.524435520000000,  0.479340040000000,  0.915825130000000 ]    mass: 30.973762  - symbol: P  # 9    coordinates: [  0.475564480000000,  0.520659960000000,  0.084174870000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.131999320000000,  0.750000000000000,  0.273694750000000 ]    mass: 30.973762  - symbol: P  # 11    coordinates: [  0.277017950000000,  0.750000000000000,  0.408066480000000 ]    mass: 30.973762  - symbol: P  # 12    coordinates: [  0.868000680000000,  0.250000000000000,  0.726305250000000 ]    mass: 30.973762  - symbol: P  # 13    coordinates: [  0.274373350000000,  0.750000000000000,  0.940949280000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.524435520000000,  0.020659960000000,  0.915825130000000 ]    mass: 30.973762  - symbol: P  # 15    coordinates: [  0.475564480000000,  0.979340040000000,  0.084174870000000 ]    mass: 30.973762  - symbol: P  # 16    coordinates: [  0.725626650000000,  0.250000000000000,  0.059050720000000 ]    mass: 30.973762  - symbol: Ru # 17    coordinates: [  0.347287870000000,  0.750000000000000,  0.114580170000000 ]    mass: 101.070000  - symbol: Ru # 18    coordinates: [  0.652712130000000,  0.250000000000000,  0.885419830000000 ]    mass: 101.070000  - symbol: Se # 19    coordinates: [  0.087257560000000,  0.750000000000000,  0.878360260000000 ]    mass: 78.960000  - symbol: Se # 20    coordinates: [  0.043300840000000,  0.250000000000000,  0.663246660000000 ]    mass: 78.960000  - symbol: Se # 21    coordinates: [  0.624078290000000,  0.750000000000000,  0.878226760000000 ]    mass: 78.960000  - symbol: Se # 22    coordinates: [  0.741062460000000,  0.999792520000000,  0.501145320000000 ]    mass: 78.960000  - symbol: Se # 23    coordinates: [  0.182661620000000,  0.521382820000000,  0.166696560000000 ]    mass: 78.960000  - symbol: Se # 24    coordinates: [  0.338223700000000,  0.507725440000000,  0.835542490000000 ]    mass: 78.960000  - symbol: Se # 25    coordinates: [  0.338223700000000,  0.992274560000000,  0.835542490000000 ]    mass: 78.960000  - symbol: Se # 26    coordinates: [  0.741062460000000,  0.500207480000000,  0.501145320000000 ]    mass: 78.960000  - symbol: Se # 27    coordinates: [  0.956699160000000,  0.750000000000000,  0.336753340000000 ]    mass: 78.960000  - symbol: Se # 28    coordinates: [  0.661776300000000,  0.492274560000000,  0.164457510000000 ]    mass: 78.960000  - symbol: Se # 29    coordinates: [  0.375921710000000,  0.250000000000000,  0.121773240000000 ]    mass: 78.960000  - symbol: Se # 30    coordinates: [  0.817338380000000,  0.478617180000000,  0.833303440000000 ]    mass: 78.960000  - symbol: Se # 31    coordinates: [  0.441165950000000,  0.750000000000000,  0.310219440000000 ]    mass: 78.960000  - symbol: Se # 32    coordinates: [  0.817338380000000,  0.021382820000000,  0.833303440000000 ]    mass: 78.960000  - symbol: Se # 33    coordinates: [  0.258937540000000,  0.499792520000000,  0.498854680000000 ]    mass: 78.960000  - symbol: Se # 34    coordinates: [  0.661776300000000,  0.007725440000000,  0.164457510000000 ]    mass: 78.960000  - symbol: Se # 35    coordinates: [  0.912742440000000,  0.250000000000000,  0.121639740000000 ]    mass: 78.960000  - symbol: Se # 36    coordinates: [  0.182661620000000,  0.978617180000000,  0.166696560000000 ]    mass: 78.960000  - symbol: Se # 37    coordinates: [  0.258937540000000,  0.000207480000000,  0.498854680000000 ]    mass: 78.960000  - symbol: Se # 38    coordinates: [  0.558834050000000,  0.250000000000000,  0.689780560000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [     0.090155630904029,     0.000000000000000,     0.005118377481772 ] # a*  - [     0.000000000000000,     0.137303371343135,     0.000000000000000 ] # b*  - [     0.000269996482030,     0.000000000000000,     0.080378705644304 ] # c*unit_cell:  lattice:  - [    11.094046250000000,     0.000000000000000,    -0.037265510000000 ] # a  - [     0.000000000000000,     7.283142360000000,     0.000000000000000 ] # b  - [    -0.706449750000000,     0.000000000000000,    12.443479040000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.019101910000000,  0.750000000000000,  0.608173740000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.980898090000000,  0.250000000000000,  0.391826260000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.901334380000000,  0.750000000000000,  0.070395930000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.521178330000000,  0.750000000000000,  0.614997870000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.098665620000000,  0.250000000000000,  0.929604070000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.478821670000000,  0.250000000000000,  0.385002130000000 ]    mass: 39.098300    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.722982050000000,  0.250000000000000,  0.591933520000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.524435520000000,  0.479340040000000,  0.915825130000000 ]    mass: 30.973762    reduced_to: 8  - symbol: P  # 9    coordinates: [  0.475564480000000,  0.520659960000000,  0.084174870000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.131999320000000,  0.750000000000000,  0.273694750000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.277017950000000,  0.750000000000000,  0.408066480000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.868000680000000,  0.250000000000000,  0.726305250000000 ]    mass: 30.973762    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.274373350000000,  0.750000000000000,  0.940949280000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.524435520000000,  0.020659960000000,  0.915825130000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.475564480000000,  0.979340040000000,  0.084174870000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.725626650000000,  0.250000000000000,  0.059050720000000 ]    mass: 30.973762    reduced_to: 16  - symbol: Ru # 17    coordinates: [  0.347287870000000,  0.750000000000000,  0.114580170000000 ]    mass: 101.070000    reduced_to: 17  - symbol: Ru # 18    coordinates: [  0.652712130000000,  0.250000000000000,  0.885419830000000 ]    mass: 101.070000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.087257560000000,  0.750000000000000,  0.878360260000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.043300840000000,  0.250000000000000,  0.663246660000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.624078290000000,  0.750000000000000,  0.878226760000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.741062460000000,  0.999792520000000,  0.501145320000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.182661620000000,  0.521382820000000,  0.166696560000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.338223700000000,  0.507725440000000,  0.835542490000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 25    coordinates: [  0.338223700000000,  0.992274560000000,  0.835542490000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.741062460000000,  0.500207480000000,  0.501145320000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 27    coordinates: [  0.956699160000000,  0.750000000000000,  0.336753340000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.661776300000000,  0.492274560000000,  0.164457510000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 29    coordinates: [  0.375921710000000,  0.250000000000000,  0.121773240000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.817338380000000,  0.478617180000000,  0.833303440000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 31    coordinates: [  0.441165950000000,  0.750000000000000,  0.310219440000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.817338380000000,  0.021382820000000,  0.833303440000000 ]    mass: 78.960000    reduced_to: 32  - symbol: Se # 33    coordinates: [  0.258937540000000,  0.499792520000000,  0.498854680000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.661776300000000,  0.007725440000000,  0.164457510000000 ]    mass: 78.960000    reduced_to: 34  - symbol: Se # 35    coordinates: [  0.912742440000000,  0.250000000000000,  0.121639740000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 36    coordinates: [  0.182661620000000,  0.978617180000000,  0.166696560000000 ]    mass: 78.960000    reduced_to: 36  - symbol: Se # 37    coordinates: [  0.258937540000000,  0.000207480000000,  0.498854680000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.558834050000000,  0.250000000000000,  0.689780560000000 ]    mass: 78.960000    reduced_to: 38supercell:  lattice:  - [    11.094046250000000,     0.000000000000000,    -0.037265510000000 ] # a  - [     0.000000000000000,    14.566284720000001,     0.000000000000000 ] # b  - [    -0.706449750000000,     0.000000000000000,    12.443479040000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.019101910000000,  0.375000000000000,  0.608173740000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.019101910000000,  0.875000000000000,  0.608173740000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.980898090000000,  0.125000000000000,  0.391826260000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.980898090000000,  0.625000000000000,  0.391826260000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 5    coordinates: [  0.901334380000000,  0.375000000000000,  0.070395930000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.901334380000000,  0.875000000000000,  0.070395930000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 7    coordinates: [  0.521178330000000,  0.375000000000000,  0.614997870000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.521178330000000,  0.875000000000000,  0.614997870000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 9    coordinates: [  0.098665620000000,  0.125000000000000,  0.929604070000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.098665620000000,  0.625000000000000,  0.929604070000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 11    coordinates: [  0.478821670000000,  0.125000000000000,  0.385002130000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.478821670000000,  0.625000000000000,  0.385002130000000 ]    mass: 39.098300    reduced_to: 11  - symbol: P  # 13    coordinates: [  0.722982050000000,  0.125000000000000,  0.591933520000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.722982050000000,  0.625000000000000,  0.591933520000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 15    coordinates: [  0.524435520000000,  0.239670020000000,  0.915825130000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.524435520000000,  0.739670020000000,  0.915825130000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 17    coordinates: [  0.475564480000000,  0.260329980000000,  0.084174870000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.475564480000000,  0.760329980000000,  0.084174870000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 19    coordinates: [  0.131999320000000,  0.375000000000000,  0.273694750000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.131999320000000,  0.875000000000000,  0.273694750000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 21    coordinates: [  0.277017950000000,  0.375000000000000,  0.408066480000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.277017950000000,  0.875000000000000,  0.408066480000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 23    coordinates: [  0.868000680000000,  0.125000000000000,  0.726305250000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.868000680000000,  0.625000000000000,  0.726305250000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 25    coordinates: [  0.274373350000000,  0.375000000000000,  0.940949280000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.274373350000000,  0.875000000000000,  0.940949280000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 27    coordinates: [  0.524435520000000,  0.010329980000000,  0.915825130000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.524435520000000,  0.510329980000000,  0.915825130000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 29    coordinates: [  0.475564480000000,  0.489670020000000,  0.084174870000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.475564480000000,  0.989670020000000,  0.084174870000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 31    coordinates: [  0.725626650000000,  0.125000000000000,  0.059050720000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.725626650000000,  0.625000000000000,  0.059050720000000 ]    mass: 30.973762    reduced_to: 31  - symbol: Ru # 33    coordinates: [  0.347287870000000,  0.375000000000000,  0.114580170000000 ]    mass: 101.070000    reduced_to: 33  - symbol: Ru # 34    coordinates: [  0.347287870000000,  0.875000000000000,  0.114580170000000 ]    mass: 101.070000    reduced_to: 33  - symbol: Ru # 35    coordinates: [  0.652712130000000,  0.125000000000000,  0.885419830000000 ]    mass: 101.070000    reduced_to: 35  - symbol: Ru # 36    coordinates: [  0.652712130000000,  0.625000000000000,  0.885419830000000 ]    mass: 101.070000    reduced_to: 35  - symbol: Se # 37    coordinates: [  0.087257560000000,  0.375000000000000,  0.878360260000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.087257560000000,  0.875000000000000,  0.878360260000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 39    coordinates: [  0.043300840000000,  0.125000000000000,  0.663246660000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 40    coordinates: [  0.043300840000000,  0.625000000000000,  0.663246660000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 41    coordinates: [  0.624078290000000,  0.375000000000000,  0.878226760000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 42    coordinates: [  0.624078290000000,  0.875000000000000,  0.878226760000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 43    coordinates: [  0.741062460000000,  0.499896260000000,  0.501145320000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 44    coordinates: [  0.741062460000000,  0.999896260000000,  0.501145320000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 45    coordinates: [  0.182661620000000,  0.260691410000000,  0.166696560000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 46    coordinates: [  0.182661620000000,  0.760691410000000,  0.166696560000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 47    coordinates: [  0.338223700000000,  0.253862720000000,  0.835542490000000 ]    mass: 78.960000    reduced_to: 47  - symbol: Se # 48    coordinates: [  0.338223700000000,  0.753862720000000,  0.835542490000000 ]    mass: 78.960000    reduced_to: 47  - symbol: Se # 49    coordinates: [  0.338223700000000,  0.496137280000000,  0.835542490000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 50    coordinates: [  0.338223700000000,  0.996137280000000,  0.835542490000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 51    coordinates: [  0.741062460000000,  0.250103740000000,  0.501145320000000 ]    mass: 78.960000    reduced_to: 51  - symbol: Se # 52    coordinates: [  0.741062460000000,  0.750103740000000,  0.501145320000000 ]    mass: 78.960000    reduced_to: 51  - symbol: Se # 53    coordinates: [  0.956699160000000,  0.375000000000000,  0.336753340000000 ]    mass: 78.960000    reduced_to: 53  - 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