# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/104b8a94-8ae4-461b-966e-8521eea2c1df/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 K5Se3 / I4/m (87) / materials id 755633](https://mdr.nims.go.jp/datasets/9df3390c-ea12-4d00-baed-a66a660fae38)

## 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/m"  number: 87  Hall_symbol: "-I 4"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,   3 ]primitive_cell:  lattice:  - [    -6.431981720000000,     6.431981700000000,     3.013704165000000 ] # a  - [     6.431981720000000,    -6.431981700000000,     3.013704165000000 ] # b  - [     6.431981700000000,     6.431981720000000,    -3.013704165000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.216243750000000,  0.088214270000000,  0.304458020000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.407449180000000,  0.275848220000000,  0.683297400000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.088214270000000,  0.783756250000000,  0.871970520000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.724151780000000,  0.407449180000000,  0.131600960000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.275848220000000,  0.592550820000000,  0.868399040000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.911785730000000,  0.216243750000000,  0.128029480000000 ]    mass: 39.098300  - symbol: K  # 9    coordinates: [  0.592550820000000,  0.724151780000000,  0.316702600000000 ]    mass: 39.098300  - symbol: K  # 10    coordinates: [  0.783756250000000,  0.911785730000000,  0.695541980000000 ]    mass: 39.098300  - symbol: Se # 11    coordinates: [  0.845941050000000,  0.656535150000000,  0.502476200000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.343464850000000,  0.845941050000000,  0.189405900000000 ]    mass: 78.960000  - symbol: Se # 13    coordinates: [  0.656535150000000,  0.154058950000000,  0.810594100000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.154058950000000,  0.343464850000000,  0.497523800000000 ]    mass: 78.960000  - symbol: Se # 15    coordinates: [  0.702382870000000,  0.702382870000000,  0.000000000000000 ]    mass: 78.960000  - symbol: Se # 16    coordinates: [  0.297617130000000,  0.297617130000000,  0.000000000000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [    -0.000000000120859,     0.077736539459158,     0.165908786206293 ] # a*  - [     0.077736539459158,     0.000000000120859,     0.165908786206293 ] # b*  - [     0.077736539338299,     0.077736539580018,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    12.863963419999999,     0.000000020000000,    -0.000000000000000 ] # a  - [    -0.000000020000000,    12.863963419999999,    -0.000000000000000 ] # b  - [    -0.000000000000000,    -0.000000000000000,     6.027408330000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.588214270000000,  0.716243750000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.775848220000000,  0.907449180000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.783756250000000,  0.088214270000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.407449180000000,  0.724151780000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.592550820000000,  0.275848220000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.216243750000000,  0.911785730000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.224151780000000,  0.092550820000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.411785730000000,  0.283756250000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.088214270000000,  0.216243750000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 12    coordinates: [  0.275848220000000,  0.407449180000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 13    coordinates: [  0.283756250000000,  0.588214270000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 14    coordinates: [  0.907449180000000,  0.224151780000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 17    coordinates: [  0.092550820000000,  0.775848220000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 18    coordinates: [  0.716243750000000,  0.411785730000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 19    coordinates: [  0.724151780000000,  0.592550820000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 20    coordinates: [  0.911785730000000,  0.783756250000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 10  - symbol: Se # 21    coordinates: [  0.656535150000000,  0.845941050000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.345941050000000,  0.843464850000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.654058950000000,  0.156535150000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.343464850000000,  0.154058950000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 25    coordinates: [  0.500000000000000,  0.500000000000000,  0.202382870000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.297617130000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 27    coordinates: [  0.156535150000000,  0.345941050000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 28    coordinates: [  0.845941050000000,  0.343464850000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 29    coordinates: [  0.154058950000000,  0.656535150000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 30    coordinates: [  0.843464850000000,  0.654058950000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.702382870000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.797617130000000 ]    mass: 78.960000    reduced_to: 26supercell:  lattice:  - [    12.863963419999999,     0.000000020000000,     0.000000000000000 ] # a  - [    -0.000000020000000,    12.863963419999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.082224990000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.588214270000000,  0.716243750000000,  0.166666666666667 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.588214270000000,  0.716243750000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.588214270000000,  0.716243750000000,  0.833333333333333 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.775848220000000,  0.907449180000000,  0.166666666666667 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.775848220000000,  0.907449180000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 6    coordinates: [  0.775848220000000,  0.907449180000000,  0.833333333333333 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 7    coordinates: [  0.783756250000000,  0.088214270000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.783756250000000,  0.088214270000000,  0.333333333333333 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 9    coordinates: [  0.783756250000000,  0.088214270000000,  0.666666666666667 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 10    coordinates: [  0.407449180000000,  0.724151780000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.407449180000000,  0.724151780000000,  0.333333333333333 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 12    coordinates: [  0.407449180000000,  0.724151780000000,  0.666666666666667 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.083333333333333 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.416666666666667 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 16  - symbol: K  # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.583333333333333 ]    mass: 39.098300    reduced_to: 16  - symbol: K  # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.916666666666667 ]    mass: 39.098300    reduced_to: 16  - symbol: K  # 19    coordinates: [  0.592550820000000,  0.275848220000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 20    coordinates: [  0.592550820000000,  0.275848220000000,  0.333333333333333 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 21    coordinates: [  0.592550820000000,  0.275848220000000,  0.666666666666667 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 22    coordinates: [  0.216243750000000,  0.911785730000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 22  - symbol: K  # 23    coordinates: [  0.216243750000000,  0.911785730000000,  0.333333333333333 ]    mass: 39.098300    reduced_to: 22  - symbol: K  # 24    coordinates: [  0.216243750000000,  0.911785730000000,  0.666666666666667 ]    mass: 39.098300    reduced_to: 22  - symbol: K  # 25    coordinates: [  0.224151780000000,  0.092550820000000,  0.166666666666667 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 26    coordinates: [  0.224151780000000,  0.092550820000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 27    coordinates: [  0.224151780000000,  0.092550820000000,  0.833333333333333 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 28    coordinates: [  0.411785730000000,  0.283756250000000,  0.166666666666667 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 29    coordinates: [  0.411785730000000,  0.283756250000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 30    coordinates: [  0.411785730000000,  0.283756250000000,  0.833333333333333 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 31    coordinates: [  0.088214270000000,  0.216243750000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 32    coordinates: [  0.088214270000000,  0.216243750000000,  0.333333333333333 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 33    coordinates: [  0.088214270000000,  0.216243750000000,  0.666666666666667 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 34    coordinates: [  0.275848220000000,  0.407449180000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 35    coordinates: [  0.275848220000000,  0.407449180000000,  0.333333333333333 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 36    coordinates: [  0.275848220000000,  0.407449180000000,  0.666666666666667 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 37    coordinates: [  0.283756250000000,  0.588214270000000,  0.166666666666667 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 38    coordinates: [  0.283756250000000,  0.588214270000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 39    coordinates: [  0.283756250000000,  0.588214270000000,  0.833333333333333 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 40    coordinates: [  0.907449180000000,  0.224151780000000,  0.166666666666667 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 41    coordinates: [  0.907449180000000,  0.224151780000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 42    coordinates: [  0.907449180000000,  0.224151780000000,  0.833333333333333 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 43    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 44    coordinates: [  0.000000000000000,  0.500000000000000,  0.583333333333333 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 45    coordinates: [  0.000000000000000,  0.500000000000000,  0.916666666666667 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 46    coordinates: [  0.000000000000000,  0.500000000000000,  0.083333333333333 ]    mass: 39.098300    reduced_to: 16  - symbol: K  # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.416666666666667 ]    mass: 39.098300    reduced_to: 16  - symbol: K  # 48    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 16  - symbol: K  # 49    coordinates: [  0.092550820000000,  0.775848220000000,  0.166666666666667 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 50    coordinates: [  0.092550820000000,  0.775848220000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 51    coordinates: [  0.092550820000000,  0.775848220000000,  0.833333333333333 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 52    coordinates: [  0.716243750000000,  0.411785730000000,  0.166666666666667 ]    mass: 39.098300    reduced_to: 22  - symbol: K  # 53    coordinates: [  0.716243750000000,  0.411785730000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 22  - symbol: K  # 54    coordinates: [  0.716243750000000,  0.411785730000000,  0.833333333333333 ]    mass: 39.098300    reduced_to: 22  - symbol: K  # 55    coordinates: [  0.724151780000000,  0.592550820000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 56    coordinates: [  0.724151780000000,  0.592550820000000,  0.333333333333333 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 57    coordinates: [  0.724151780000000,  0.592550820000000,  0.666666666666667 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 58    coordinates: [  0.911785730000000,  0.783756250000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 59    coordinates: [  0.911785730000000,  0.783756250000000,  0.333333333333333 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 60    coordinates: [  0.911785730000000,  0.783756250000000,  0.666666666666667 ]    mass: 39.098300    reduced_to: 28  - symbol: Se # 61    coordinates: [  0.656535150000000,  0.845941050000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 62    coordinates: [  0.656535150000000,  0.845941050000000,  0.333333333333333 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 63    coordinates: [  0.656535150000000,  0.845941050000000,  0.666666666666667 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 64    coordinates: [  0.345941050000000,  0.843464850000000,  0.166666666666667 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 65    coordinates: [  0.345941050000000,  0.843464850000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 66    coordinates: [  0.345941050000000,  0.843464850000000,  0.833333333333333 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 67    coordinates: [  0.654058950000000,  0.156535150000000,  0.166666666666667 ]    mass: 78.960000    reduced_to: 67  - symbol: Se # 68    coordinates: [  0.654058950000000,  0.156535150000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 67  - symbol: Se # 69    coordinates: [  0.654058950000000,  0.156535150000000,  0.833333333333333 ]    mass: 78.960000    reduced_to: 67  - symbol: Se # 70    coordinates: [  0.343464850000000,  0.154058950000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 70  - symbol: Se # 71    coordinates: [  0.343464850000000,  0.154058950000000,  0.333333333333333 ]    mass: 78.960000    reduced_to: 70  - symbol: Se # 72    coordinates: [  0.343464850000000,  0.154058950000000,  0.666666666666667 ]    mass: 78.960000    reduced_to: 70  - symbol: Se # 73    coordinates: [  0.500000000000000,  0.500000000000000,  0.067460956666667 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 74    coordinates: [  0.500000000000000,  0.500000000000000,  0.400794290000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 75    coordinates: [  0.500000000000000,  0.500000000000000,  0.734127623333333 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 76    coordinates: [  0.000000000000000,  0.000000000000000,  0.099205710000000 ]    mass: 78.960000    reduced_to: 76  - symbol: Se # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.432539043333333 ]    mass: 78.960000    reduced_to: 76  - 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