# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9639f930-1b01-4902-a61e-d2e5b7e997ea/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 CdSe2O5 / C2/c (15) / materials id 9178](https://mdr.nims.go.jp/datasets/6ae798da-d743-49eb-be70-92c4ddac6777)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.048952880000000,    -5.672934800000000,     0.024767460000000 ] # a  - [     4.048952880000000,     5.672934800000000,     0.024767460000000 ] # b  - [    -2.812630850000000,     0.000000000000000,     5.206489640000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.084713430000000,  0.915286570000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.915286570000000,  0.084713430000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.721925170000000,  0.593337710000000,  0.682888700000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.406662290000000,  0.278074830000000,  0.817111300000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.278074830000000,  0.406662290000000,  0.317111300000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.593337710000000,  0.721925170000000,  0.182888700000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.516493350000000,  0.076189270000000,  0.276024180000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.923810730000000,  0.483506650000000,  0.223975820000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.483506650000000,  0.923810730000000,  0.723975820000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.076189270000000,  0.516493350000000,  0.776024180000000 ]    mass: 15.999400  - symbol: Se # 11    coordinates: [  0.991991840000000,  0.710394900000000,  0.886073590000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.289605100000000,  0.008008160000000,  0.613926410000000 ]    mass: 78.960000  - symbol: Se # 13    coordinates: [  0.008008160000000,  0.289605100000000,  0.113926410000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.710394900000000,  0.991991840000000,  0.386073590000000 ]    mass: 78.960000  - symbol: Cd # 15    coordinates: [  0.591215290000000,  0.408784710000000,  0.250000000000000 ]    mass: 112.411000  - symbol: Cd # 16    coordinates: [  0.408784710000000,  0.591215290000000,  0.750000000000000 ]    mass: 112.411000  reciprocal_lattice: # without 2pi  - [     0.123081992784460,    -0.088137801266463,     0.066490905374211 ] # a*  - [     0.123081992784460,     0.088137801266463,     0.066490905374211 ] # b*  - [    -0.001171011005031,     0.000000000000000,     0.191435390683225 ] # c*unit_cell:  lattice:  - [     8.097905760000000,     0.000000000000000,     0.049534920000000 ] # a  - [     0.000000000000000,    11.345869600000000,     0.000000000000000 ] # b  - [    -2.812630850000000,     0.000000000000000,     5.206489640000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.415286570000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.584713430000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.657631440000000,  0.935706270000000,  0.682888700000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.342368560000000,  0.935706270000000,  0.817111300000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.342368560000000,  0.064293730000000,  0.317111300000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.657631440000000,  0.064293730000000,  0.182888700000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.296341310000000,  0.779847960000000,  0.276024180000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.703658690000000,  0.779847960000000,  0.223975820000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.703658690000000,  0.220152040000000,  0.723975820000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.296341310000000,  0.220152040000000,  0.776024180000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.915286570000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.000000000000000,  0.084713430000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 13    coordinates: [  0.157631440000000,  0.435706270000000,  0.682888700000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 14    coordinates: [  0.842368560000000,  0.435706270000000,  0.817111300000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 15    coordinates: [  0.842368560000000,  0.564293730000000,  0.317111300000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 16    coordinates: [  0.157631440000000,  0.564293730000000,  0.182888700000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 17    coordinates: [  0.796341310000000,  0.279847960000000,  0.276024180000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 18    coordinates: [  0.203658690000000,  0.279847960000000,  0.223975820000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 19    coordinates: [  0.203658690000000,  0.720152040000000,  0.723975820000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 20    coordinates: [  0.796341310000000,  0.720152040000000,  0.776024180000000 ]    mass: 15.999400    reduced_to: 10  - symbol: Se # 21    coordinates: [  0.851193370000000,  0.859201530000000,  0.886073590000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.148806630000000,  0.859201530000000,  0.613926410000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.148806630000000,  0.140798470000000,  0.113926410000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.851193370000000,  0.140798470000000,  0.386073590000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 25    coordinates: [  0.351193370000000,  0.359201530000000,  0.886073590000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 26    coordinates: [  0.648806630000000,  0.359201530000000,  0.613926410000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 27    coordinates: [  0.648806630000000,  0.640798470000000,  0.113926410000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 28    coordinates: [  0.351193370000000,  0.640798470000000,  0.386073590000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Cd # 29    coordinates: [  0.500000000000000,  0.908784710000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 29  - symbol: Cd # 30    coordinates: [  0.500000000000000,  0.091215290000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 30  - symbol: Cd # 31    coordinates: [  0.000000000000000,  0.408784710000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 29  - symbol: Cd # 32    coordinates: [  0.000000000000000,  0.591215290000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 30supercell:  lattice:  - [    16.195811519999999,     0.000000000000000,     0.099069840000000 ] # a  - [     0.000000000000000,    11.345869600000000,     0.000000000000000 ] # b  - [    -5.625261700000000,     0.000000000000000,    10.412979280000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.250000000000000,  0.415286570000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.750000000000000,  0.415286570000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.250000000000000,  0.415286570000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.750000000000000,  0.415286570000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.250000000000000,  0.584713430000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.750000000000000,  0.584713430000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.250000000000000,  0.584713430000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.750000000000000,  0.584713430000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.328815720000000,  0.935706270000000,  0.341444350000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.828815720000000,  0.935706270000000,  0.341444350000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.328815720000000,  0.935706270000000,  0.841444350000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.828815720000000,  0.935706270000000,  0.841444350000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.171184280000000,  0.935706270000000,  0.408555650000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.671184280000000,  0.935706270000000,  0.408555650000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.171184280000000,  0.935706270000000,  0.908555650000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.671184280000000,  0.935706270000000,  0.908555650000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.171184280000000,  0.064293730000000,  0.158555650000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.671184280000000,  0.064293730000000,  0.158555650000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.171184280000000,  0.064293730000000,  0.658555650000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.671184280000000,  0.064293730000000,  0.658555650000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.328815720000000,  0.064293730000000,  0.091444350000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.828815720000000,  0.064293730000000,  0.091444350000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.328815720000000,  0.064293730000000,  0.591444350000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.828815720000000,  0.064293730000000,  0.591444350000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.148170655000000,  0.779847960000000,  0.138012090000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.648170655000000,  0.779847960000000,  0.138012090000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.148170655000000,  0.779847960000000,  0.638012090000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.648170655000000,  0.779847960000000,  0.638012090000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.351829345000000,  0.779847960000000,  0.111987910000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.851829345000000,  0.779847960000000,  0.111987910000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.351829345000000,  0.779847960000000,  0.611987910000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.851829345000000,  0.779847960000000,  0.611987910000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.351829345000000,  0.220152040000000,  0.361987910000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.851829345000000,  0.220152040000000,  0.361987910000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.351829345000000,  0.220152040000000,  0.861987910000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.851829345000000,  0.220152040000000,  0.861987910000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.148170655000000,  0.220152040000000,  0.388012090000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.648170655000000,  0.220152040000000,  0.388012090000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.148170655000000,  0.220152040000000,  0.888012090000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.648170655000000,  0.220152040000000,  0.888012090000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.915286570000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 42    coordinates: [  0.500000000000000,  0.915286570000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.915286570000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 44    coordinates: [  0.500000000000000,  0.915286570000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.084713430000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 46    coordinates: [  0.500000000000000,  0.084713430000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.084713430000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 48    coordinates: [  0.500000000000000,  0.084713430000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 49    coordinates: [  0.078815720000000,  0.435706270000000,  0.341444350000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 50    coordinates: [  0.578815720000000,  0.435706270000000,  0.341444350000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 51    coordinates: [  0.078815720000000,  0.435706270000000,  0.841444350000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 52    coordinates: [  0.578815720000000,  0.435706270000000,  0.841444350000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 53    coordinates: [  0.421184280000000,  0.435706270000000,  0.408555650000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 54    coordinates: [  0.921184280000000,  0.435706270000000,  0.408555650000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 55    coordinates: [  0.421184280000000,  0.435706270000000,  0.908555650000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 56    coordinates: [  0.921184280000000,  0.435706270000000,  0.908555650000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 57    coordinates: [  0.421184280000000,  0.564293730000000,  0.158555650000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 58    coordinates: [  0.921184280000000,  0.564293730000000,  0.158555650000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 59    coordinates: [  0.421184280000000,  0.564293730000000,  0.658555650000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 60    coordinates: [  0.921184280000000,  0.564293730000000,  0.658555650000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 61    coordinates: [  0.078815720000000,  0.564293730000000,  0.091444350000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 62    coordinates: [  0.578815720000000,  0.564293730000000,  0.091444350000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 63    coordinates: [  0.078815720000000,  0.564293730000000,  0.591444350000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 64    coordinates: [  0.578815720000000,  0.564293730000000,  0.591444350000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 65    coordinates: [  0.398170655000000,  0.279847960000000,  0.138012090000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 66    coordinates: [  0.898170655000000,  0.279847960000000,  0.138012090000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 67    coordinates: [  0.398170655000000,  0.279847960000000,  0.638012090000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 68    coordinates: [  0.898170655000000,  0.279847960000000,  0.638012090000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 69    coordinates: [  0.101829345000000,  0.279847960000000,  0.111987910000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 70    coordinates: [  0.601829345000000,  0.279847960000000,  0.111987910000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 71    coordinates: [  0.101829345000000,  0.279847960000000,  0.611987910000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 72    coordinates: [  0.601829345000000,  0.279847960000000,  0.611987910000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 73    coordinates: [  0.101829345000000,  0.720152040000000,  0.361987910000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 74    coordinates: [  0.601829345000000,  0.720152040000000,  0.361987910000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 75    coordinates: [  0.101829345000000,  0.720152040000000,  0.861987910000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 76    coordinates: [  0.601829345000000,  0.720152040000000,  0.861987910000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 77    coordinates: [  0.398170655000000,  0.720152040000000,  0.388012090000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 78    coordinates: [  0.898170655000000,  0.720152040000000,  0.388012090000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 79    coordinates: [  0.398170655000000,  0.720152040000000,  0.888012090000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 80    coordinates: [  0.898170655000000,  0.720152040000000,  0.888012090000000 ]    mass: 15.999400    reduced_to: 37  - symbol: Se # 81    coordinates: [  0.425596685000000,  0.859201530000000,  0.443036795000000 ]    mass: 78.960000    reduced_to: 81  - symbol: Se # 82    coordinates: [  0.925596685000000,  0.859201530000000,  0.443036795000000 ]    mass: 78.960000    reduced_to: 81  - symbol: Se # 83    coordinates: [  0.425596685000000,  0.859201530000000,  0.943036795000000 ]    mass: 78.960000    reduced_to: 81  - symbol: Se # 84    coordinates: [  0.925596685000000,  0.859201530000000,  0.943036795000000 ]    mass: 78.960000    reduced_to: 81  - symbol: Se # 85    coordinates: [  0.074403315000000,  0.859201530000000,  0.306963205000000 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 86    coordinates: [  0.574403315000000,  0.859201530000000,  0.306963205000000 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 87    coordinates: [  0.074403315000000,  0.859201530000000,  0.806963205000000 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 88    coordinates: [  0.574403315000000,  0.859201530000000,  0.806963205000000 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 89    coordinates: [  0.074403315000000,  0.140798470000000,  0.056963205000000 ]    mass: 78.960000    reduced_to: 89  - symbol: Se # 90    coordinates: [  0.574403315000000,  0.140798470000000,  0.056963205000000 ]    mass: 78.960000    reduced_to: 89  - symbol: Se # 91    coordinates: [  0.074403315000000,  0.140798470000000,  0.556963205000000 ]    mass: 78.960000    reduced_to: 89  - symbol: Se # 92    coordinates: [  0.574403315000000,  0.140798470000000,  0.556963205000000 ]    mass: 78.960000    reduced_to: 89  - symbol: Se # 93    coordinates: [  0.425596685000000,  0.140798470000000,  0.193036795000000 ]    mass: 78.960000    reduced_to: 93  - 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