# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/58e1bd6d-0ef5-4e7b-bfe7-02876f922118/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 K3SbSe3 / P2_13 (198) / materials id 17538](https://mdr.nims.go.jp/datasets/46a31168-57f6-44c4-bb6d-d7ab842e37f5)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  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:  - [     9.770448430000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.770448430000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.770448430000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.819306500000000,  0.180693500000000,  0.680693500000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.186285960000000,  0.313714040000000,  0.686285960000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.313714040000000,  0.686285960000000,  0.186285960000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.686285960000000,  0.186285960000000,  0.313714040000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.813714040000000,  0.813714040000000,  0.813714040000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.423637910000000,  0.076362090000000,  0.923637910000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.076362090000000,  0.923637910000000,  0.423637910000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.923637910000000,  0.423637910000000,  0.076362090000000 ]    mass: 39.098300  - symbol: K  # 9    coordinates: [  0.576362090000000,  0.576362090000000,  0.576362090000000 ]    mass: 39.098300  - symbol: K  # 10    coordinates: [  0.680693500000000,  0.819306500000000,  0.180693500000000 ]    mass: 39.098300  - symbol: K  # 11    coordinates: [  0.180693500000000,  0.680693500000000,  0.819306500000000 ]    mass: 39.098300  - symbol: K  # 12    coordinates: [  0.319306500000000,  0.319306500000000,  0.319306500000000 ]    mass: 39.098300  - symbol: Se # 13    coordinates: [  0.220596850000000,  0.606258880000000,  0.497049650000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.779403150000000,  0.106258880000000,  0.002950350000000 ]    mass: 78.960000  - symbol: Se # 15    coordinates: [  0.997049650000000,  0.279403150000000,  0.393741120000000 ]    mass: 78.960000  - symbol: Se # 16    coordinates: [  0.720596850000000,  0.893741120000000,  0.502950350000000 ]    mass: 78.960000  - symbol: Se # 17    coordinates: [  0.106258880000000,  0.002950350000000,  0.779403150000000 ]    mass: 78.960000  - symbol: Se # 18    coordinates: [  0.502950350000000,  0.720596850000000,  0.893741120000000 ]    mass: 78.960000  - symbol: Se # 19    coordinates: [  0.002950350000000,  0.779403150000000,  0.106258880000000 ]    mass: 78.960000  - symbol: Se # 20    coordinates: [  0.393741120000000,  0.997049650000000,  0.279403150000000 ]    mass: 78.960000  - symbol: Se # 21    coordinates: [  0.497049650000000,  0.220596850000000,  0.606258880000000 ]    mass: 78.960000  - symbol: Se # 22    coordinates: [  0.893741120000000,  0.502950350000000,  0.720596850000000 ]    mass: 78.960000  - symbol: Se # 23    coordinates: [  0.606258880000000,  0.497049650000000,  0.220596850000000 ]    mass: 78.960000  - symbol: Se # 24    coordinates: [  0.279403150000000,  0.393741120000000,  0.997049650000000 ]    mass: 78.960000  - symbol: Sb # 25    coordinates: [  0.031206290000000,  0.031206290000000,  0.031206290000000 ]    mass: 121.760000  - symbol: Sb # 26    coordinates: [  0.468793710000000,  0.968793710000000,  0.531206290000000 ]    mass: 121.760000  - symbol: Sb # 27    coordinates: [  0.531206290000000,  0.468793710000000,  0.968793710000000 ]    mass: 121.760000  - symbol: Sb # 28    coordinates: [  0.968793710000000,  0.531206290000000,  0.468793710000000 ]    mass: 121.760000  reciprocal_lattice: # without 2pi  - [     0.102349447639426,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.102349447639426,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.102349447639426 ] # c*unit_cell:  lattice:  - [     9.770448430000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.770448430000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.770448430000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.819306500000000,  0.180693500000000,  0.680693500000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.186285960000000,  0.313714040000000,  0.686285960000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.313714040000000,  0.686285960000000,  0.186285960000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.686285960000000,  0.186285960000000,  0.313714040000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.813714040000000,  0.813714040000000,  0.813714040000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.423637910000000,  0.076362090000000,  0.923637910000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.076362090000000,  0.923637910000000,  0.423637910000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.923637910000000,  0.423637910000000,  0.076362090000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.576362090000000,  0.576362090000000,  0.576362090000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.680693500000000,  0.819306500000000,  0.180693500000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.180693500000000,  0.680693500000000,  0.819306500000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.319306500000000,  0.319306500000000,  0.319306500000000 ]    mass: 39.098300    reduced_to: 12  - symbol: Se # 13    coordinates: [  0.220596850000000,  0.606258880000000,  0.497049650000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.779403150000000,  0.106258880000000,  0.002950350000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 15    coordinates: [  0.997049650000000,  0.279403150000000,  0.393741120000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.720596850000000,  0.893741120000000,  0.502950350000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.106258880000000,  0.002950350000000,  0.779403150000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.502950350000000,  0.720596850000000,  0.893741120000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.002950350000000,  0.779403150000000,  0.106258880000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.393741120000000,  0.997049650000000,  0.279403150000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.497049650000000,  0.220596850000000,  0.606258880000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.893741120000000,  0.502950350000000,  0.720596850000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.606258880000000,  0.497049650000000,  0.220596850000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.279403150000000,  0.393741120000000,  0.997049650000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Sb # 25    coordinates: [  0.031206290000000,  0.031206290000000,  0.031206290000000 ]    mass: 121.760000    reduced_to: 25  - symbol: Sb # 26    coordinates: [  0.468793710000000,  0.968793710000000,  0.531206290000000 ]    mass: 121.760000    reduced_to: 26  - symbol: Sb # 27    coordinates: [  0.531206290000000,  0.468793710000000,  0.968793710000000 ]    mass: 121.760000    reduced_to: 27  - symbol: Sb # 28    coordinates: [  0.968793710000000,  0.531206290000000,  0.468793710000000 ]    mass: 121.760000    reduced_to: 28supercell:  lattice:  - [     9.770448430000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.770448430000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.770448430000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.819306500000000,  0.180693500000000,  0.680693500000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.186285960000000,  0.313714040000000,  0.686285960000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.313714040000000,  0.686285960000000,  0.186285960000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.686285960000000,  0.186285960000000,  0.313714040000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.813714040000000,  0.813714040000000,  0.813714040000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.423637910000000,  0.076362090000000,  0.923637910000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.076362090000000,  0.923637910000000,  0.423637910000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.923637910000000,  0.423637910000000,  0.076362090000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.576362090000000,  0.576362090000000,  0.576362090000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.680693500000000,  0.819306500000000,  0.180693500000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.180693500000000,  0.680693500000000,  0.819306500000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.319306500000000,  0.319306500000000,  0.319306500000000 ]    mass: 39.098300    reduced_to: 12  - symbol: Se # 13    coordinates: [  0.220596850000000,  0.606258880000000,  0.497049650000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.779403150000000,  0.106258880000000,  0.002950350000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 15    coordinates: [  0.997049650000000,  0.279403150000000,  0.393741120000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.720596850000000,  0.893741120000000,  0.502950350000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.106258880000000,  0.002950350000000,  0.779403150000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.502950350000000,  0.720596850000000,  0.893741120000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.002950350000000,  0.779403150000000,  0.106258880000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.393741120000000,  0.997049650000000,  0.279403150000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.497049650000000,  0.220596850000000,  0.606258880000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.893741120000000,  0.502950350000000,  0.720596850000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.606258880000000,  0.497049650000000,  0.220596850000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.279403150000000,  0.393741120000000,  0.997049650000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Sb # 25    coordinates: [  0.031206290000000,  0.031206290000000,  0.031206290000000 ]    mass: 121.760000    reduced_to: 25  - symbol: Sb # 26    coordinates: [  0.468793710000000,  0.968793710000000,  0.531206290000000 ]    mass: 121.760000    reduced_to: 26  - symbol: Sb # 27    coordinates: [  0.531206290000000,  0.468793710000000,  0.968793710000000 ]    mass: 121.760000    reduced_to: 27  - symbol: Sb # 28    coordinates: [  0.968793710000000,  0.531206290000000,  0.468793710000000 ]    mass: 121.760000    reduced_to: 28born_effective_charge:- # 1 (K)  - [  1.032532240000000,  0.193613160000000,  0.238649280000000 ]  - [  0.238649280000000,  1.032532240000000, -0.193613160000000 ]  - [  0.193613150000000, -0.238649290000000,  1.032532240000000 ]- # 2 (K)  - [  1.035639750000000, -0.055851310000000,  0.260740310000000 ]  - [ -0.260740310000000,  1.035639750000000, -0.055851310000000 ]  - [  0.055851310000000, -0.260740310000000,  1.035639750000000 ]- # 3 (K)  - [  1.035639750000000, -0.055851310000000, -0.260740310000000 ]  - [ -0.260740310000000,  1.035639750000000,  0.055851310000000 ]  - [ -0.055851310000000,  0.260740310000000,  1.035639750000000 ]- # 4 (K)  - [  1.035639750000000,  0.055851310000000, -0.260740310000000 ]  - [  0.260740310000000,  1.035639750000000, -0.055851310000000 ]  - [ -0.055851310000000, -0.260740310000000,  1.035639750000000 ]- # 5 (K)  - [  1.035639750000000,  0.055851310000000,  0.260740310000000 ]  - [  0.260740310000000,  1.035639750000000,  0.055851310000000 ]  - [  0.055851310000000,  0.260740310000000,  1.035639750000000 ]- # 6 (K)  - [  1.392928050000000,  0.073627860000000,  0.141124570000000 ]  - [ -0.141124570000000,  1.392928050000000,  0.073627850000000 ]  - [ -0.073627850000000, -0.141124570000000,  1.392928050000000 ]- # 7 (K)  - [  1.392928050000000,  0.073627860000000, -0.141124570000000 ]  - [ -0.141124570000000,  1.392928050000000, -0.073627850000000 ]  - [  0.073627850000000,  0.141124570000000,  1.392928050000000 ]- # 8 (K)  - [  1.392928050000000, -0.073627860000000, -0.141124570000000 ]  - [  0.141124570000000,  1.392928050000000,  0.073627850000000 ]  - [  0.073627850000000, -0.141124570000000,  1.392928050000000 ]- # 9 (K)  - [  1.392928050000000, -0.073627860000000,  0.141124570000000 ]  - [  0.141124570000000,  1.392928050000000, -0.073627850000000 ]  - [ -0.073627850000000,  0.141124570000000,  1.392928050000000 ]- # 10 (K)  - [  1.032532240000000,  0.193613160000000, -0.238649280000000 ]  - [  0.238649280000000,  1.032532240000000,  0.193613160000000 ]  - [ -0.193613150000000,  0.238649290000000,  1.032532240000000 ]- # 11 (K)  - [  1.032532240000000, -0.193613160000000,  0.238649280000000 ]  - [ -0.238649280000000,  1.032532240000000,  0.193613160000000 ]  - [  0.193613150000000,  0.238649290000000,  1.032532240000000 ]- # 12 (K)  - [  1.032532240000000, -0.193613160000000, -0.238649280000000 ]  - [ -0.238649280000000,  1.032532240000000, -0.193613160000000 ]  - [ -0.193613150000000, -0.238649290000000,  1.032532240000000 ]- # 13 (Se)  - [ -2.638703160000000, -0.278724830000000, -0.091501110000000 ]  - [ -0.659509990000000, -1.397297960000000,  0.031614420000000 ]  - [  0.103618790000000,  0.008097950000000, -1.211808170000000 ]- # 14 (Se)  - [ -2.638703160000000,  0.278724830000000, -0.091501110000000 ]  - [  0.659509990000000, -1.397297960000000, -0.031614420000000 ]  - [  0.103618790000000, -0.008097950000000, -1.211808170000000 ]- # 15 (Se)  - [ -1.211808170000000, -0.103618790000000, -0.008097950000000 ]  - [  0.091501110000000, -2.638703160000000, -0.278724830000000 ]  - [ -0.031614420000000, -0.659509990000000, -1.397297960000000 ]- # 16 (Se)  - [ -2.638703160000000,  0.278724830000000,  0.091501110000000 ]  - [  0.659509990000000, -1.397297960000000,  0.031614420000000 ]  - [ -0.103618790000000,  0.008097950000000, -1.211808170000000 ]- # 17 (Se)  - [ -1.397297960000000, -0.031614420000000,  0.659509990000000 ]  - [ -0.008097950000000, -1.211808170000000,  0.103618790000000 ]  - [  0.278724830000000, -0.091501110000000, -2.638703160000000 ]- # 18 (Se)  - [ -1.211808170000000, -0.103618790000000,  0.008097950000000 ]  - [  0.091501110000000, -2.638703160000000,  0.278724830000000 ]  - [  0.031614420000000,  0.659509990000000, -1.397297960000000 ]- # 19 (Se)  - [ -1.211808170000000,  0.103618790000000, -0.008097950000000 ]  - [ -0.091501110000000, -2.638703160000000,  0.278724830000000 ]  - [ -0.031614420000000,  0.659509990000000, -1.397297960000000 ]- # 20 (Se)  - [ -1.397297960000000, -0.031614420000000, -0.659509990000000 ]  - [ -0.008097950000000, -1.211808170000000, -0.103618790000000 ]  - [ -0.278724830000000,  0.091501110000000, -2.638703160000000 ]- # 21 (Se)  - [ -1.211808170000000,  0.103618790000000,  0.008097950000000 ]  - [ -0.091501110000000, -2.638703160000000, -0.278724830000000 ]  - [  0.031614420000000, -0.659509990000000, -1.397297960000000 ]- # 22 (Se)  - [ -1.397297960000000,  0.031614420000000,  0.659509990000000 ]  - [  0.008097950000000, -1.211808170000000, -0.103618790000000 ]  - [  0.278724830000000,  0.091501110000000, -2.638703160000000 ]- # 23 (Se)  - [ -1.397297960000000,  0.031614420000000, -0.659509990000000 ]  - [  0.008097950000000, -1.211808170000000,  0.103618790000000 ]  - [ -0.278724830000000, -0.091501110000000, -2.638703160000000 ]- # 24 (Se)  - [ -2.638703160000000, -0.278724830000000,  0.091501110000000 ]  - [ -0.659509990000000, -1.397297960000000, -0.031614420000000 ]  - [ -0.103618790000000, -0.008097950000000, -1.211808170000000 ]- # 25 (Sb)  - [  1.786709240000000, -0.377063070000000, -0.467513820000000 ]  - [ -0.467513820000000,  1.786709240000000, -0.377063070000000 ]  - [ -0.377063070000000, -0.467513820000000,  1.786709240000000 ]- # 26 (Sb)  - [  1.786709240000000, -0.377063070000000,  0.467513820000000 ]  - [ -0.467513820000000,  1.786709240000000,  0.377063070000000 ]  - [  0.377063070000000,  0.467513820000000,  1.786709240000000 ]- # 27 (Sb)  - [  1.786709240000000,  0.377063070000000,  0.467513820000000 ]  - [  0.467513820000000,  1.786709240000000, -0.377063070000000 ]  - [  0.377063070000000, -0.467513820000000,  1.786709240000000 ]- # 28 (Sb)  - [  1.786709240000000,  0.377063070000000, -0.467513820000000 ]  - [  0.467513820000000,  1.786709240000000,  0.377063070000000 ]  - [ -0.377063070000000,  0.467513820000000,  1.786709240000000 ]dielectric_constant:  - [  4.490457610000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.490457610000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.490457610000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0192936100000000, -0.0017519800000000, -0.0016974600000000 ]  - [   0.0035981900000000,  0.0013132500000000, -0.0000401600000000 ]  - [   0.0002128000000000,  0.0001056500000000,  0.0000167200000000 ]  - [  -0.0004293100000000, -0.0000818100000000,  0.0015278800000000 ]  - [  -0.0009374300000000,  0.0001823300000000, -0.0001716100000000 ]  - [   0.0008079900000000,  0.0003813200000000, -0.0007001800000000 ]  - [   0.0005604100000000, -0.0007189000000000, -0.0007551800000000 ]  - [  -0.0002920900000000,  0.0000361400000000,  0.0002807400000000 ]  - [   0.0002102500000000, -0.0004181200000000,  0.0001596000000000 ]  - [  -0.0001692700000000,  0.0000436500000000,  0.0001977500000000 ]  - [   0.0002544200000000, -0.0001440400000000,  0.0000432800000000 ]  - [   0.0004982600000000, -0.0001983700000000,  0.0001454100000000 ]  - [  -0.0010087400000000, -0.0002211800000000,  0.0001712400000000 ]  - [   0.0020400100000000,  0.0002881300000000, -0.0016236200000000 ]  - [   0.0016325800000000, -0.0001886000000000, -0.0012679300000000 ]  - [   0.0008953700000000,  0.0003529900000000, -0.0001517300000000 ]  - [   0.0027500700000000, -0.0015629600000000, -0.0004337000000000 ]  - [  -0.0002669500000000, -0.0002620900000000,  0.0001192300000000 ]  - [   0.0000436600000000,  0.0004178800000000, -0.0004346600000000 ]  - [  -0.0002839600000000, -0.0000251100000000, -0.0005865800000000 ]  - [   0.0081815700000000, -0.0026623500000000,  0.0014351800000000 ]  - 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