# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c7a0c9a5-6c49-490e-bcd7-986d88303dc6/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 K3SbTe3 / P2_13 (198) / materials id 5626](https://mdr.nims.go.jp/datasets/58f5aa61-9572-43af-a7d9-5226985889da)

## 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:  - [    10.324218060000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.324218060000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.324218060000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.577060230000000,  0.577060230000000,  0.577060230000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.922939770000000,  0.422939770000000,  0.077060230000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.077060230000000,  0.922939770000000,  0.422939770000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.422939770000000,  0.077060230000000,  0.922939770000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.324854340000000,  0.324854340000000,  0.324854340000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.175145660000000,  0.675145660000000,  0.824854340000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.824854340000000,  0.175145660000000,  0.675145660000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.675145660000000,  0.824854340000000,  0.175145660000000 ]    mass: 39.098300  - symbol: K  # 9    coordinates: [  0.817961550000000,  0.817961550000000,  0.817961550000000 ]    mass: 39.098300  - symbol: K  # 10    coordinates: [  0.682038450000000,  0.182038450000000,  0.317961550000000 ]    mass: 39.098300  - symbol: K  # 11    coordinates: [  0.317961550000000,  0.682038450000000,  0.182038450000000 ]    mass: 39.098300  - symbol: K  # 12    coordinates: [  0.182038450000000,  0.317961550000000,  0.682038450000000 ]    mass: 39.098300  - symbol: Sb # 13    coordinates: [  0.033074210000000,  0.033074210000000,  0.033074210000000 ]    mass: 121.760000  - symbol: Sb # 14    coordinates: [  0.466925790000000,  0.966925790000000,  0.533074210000000 ]    mass: 121.760000  - symbol: Sb # 15    coordinates: [  0.533074210000000,  0.466925790000000,  0.966925790000000 ]    mass: 121.760000  - symbol: Sb # 16    coordinates: [  0.966925790000000,  0.533074210000000,  0.466925790000000 ]    mass: 121.760000  - symbol: Te # 17    coordinates: [  0.224353610000000,  0.614099560000000,  0.498887340000000 ]    mass: 127.600000  - symbol: Te # 18    coordinates: [  0.498887340000000,  0.224353610000000,  0.614099560000000 ]    mass: 127.600000  - symbol: Te # 19    coordinates: [  0.614099560000000,  0.498887340000000,  0.224353610000000 ]    mass: 127.600000  - symbol: Te # 20    coordinates: [  0.885900440000000,  0.501112660000000,  0.724353610000000 ]    mass: 127.600000  - symbol: Te # 21    coordinates: [  0.998887340000000,  0.275646390000000,  0.385900440000000 ]    mass: 127.600000  - symbol: Te # 22    coordinates: [  0.385900440000000,  0.998887340000000,  0.275646390000000 ]    mass: 127.600000  - symbol: Te # 23    coordinates: [  0.001112660000000,  0.775646390000000,  0.114099560000000 ]    mass: 127.600000  - symbol: Te # 24    coordinates: [  0.501112660000000,  0.724353610000000,  0.885900440000000 ]    mass: 127.600000  - symbol: Te # 25    coordinates: [  0.114099560000000,  0.001112660000000,  0.775646390000000 ]    mass: 127.600000  - symbol: Te # 26    coordinates: [  0.724353610000000,  0.885900440000000,  0.501112660000000 ]    mass: 127.600000  - symbol: Te # 27    coordinates: [  0.775646390000000,  0.114099560000000,  0.001112660000000 ]    mass: 127.600000  - symbol: Te # 28    coordinates: [  0.275646390000000,  0.385900440000000,  0.998887340000000 ]    mass: 127.600000  reciprocal_lattice: # without 2pi  - [     0.096859635682666,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.096859635682666,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.096859635682666 ] # c*unit_cell:  lattice:  - [    10.324218060000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.324218060000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.324218060000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.577060230000000,  0.577060230000000,  0.577060230000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.922939770000000,  0.422939770000000,  0.077060230000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.077060230000000,  0.922939770000000,  0.422939770000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.422939770000000,  0.077060230000000,  0.922939770000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.324854340000000,  0.324854340000000,  0.324854340000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.175145660000000,  0.675145660000000,  0.824854340000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.824854340000000,  0.175145660000000,  0.675145660000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.675145660000000,  0.824854340000000,  0.175145660000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.817961550000000,  0.817961550000000,  0.817961550000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.682038450000000,  0.182038450000000,  0.317961550000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.317961550000000,  0.682038450000000,  0.182038450000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.182038450000000,  0.317961550000000,  0.682038450000000 ]    mass: 39.098300    reduced_to: 12  - symbol: Sb # 13    coordinates: [  0.033074210000000,  0.033074210000000,  0.033074210000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 14    coordinates: [  0.466925790000000,  0.966925790000000,  0.533074210000000 ]    mass: 121.760000    reduced_to: 14  - symbol: Sb # 15    coordinates: [  0.533074210000000,  0.466925790000000,  0.966925790000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 16    coordinates: [  0.966925790000000,  0.533074210000000,  0.466925790000000 ]    mass: 121.760000    reduced_to: 16  - symbol: Te # 17    coordinates: [  0.224353610000000,  0.614099560000000,  0.498887340000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 18    coordinates: [  0.498887340000000,  0.224353610000000,  0.614099560000000 ]    mass: 127.600000    reduced_to: 18  - symbol: Te # 19    coordinates: [  0.614099560000000,  0.498887340000000,  0.224353610000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 20    coordinates: [  0.885900440000000,  0.501112660000000,  0.724353610000000 ]    mass: 127.600000    reduced_to: 20  - symbol: Te # 21    coordinates: [  0.998887340000000,  0.275646390000000,  0.385900440000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 22    coordinates: [  0.385900440000000,  0.998887340000000,  0.275646390000000 ]    mass: 127.600000    reduced_to: 22  - symbol: Te # 23    coordinates: [  0.001112660000000,  0.775646390000000,  0.114099560000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 24    coordinates: [  0.501112660000000,  0.724353610000000,  0.885900440000000 ]    mass: 127.600000    reduced_to: 24  - symbol: Te # 25    coordinates: [  0.114099560000000,  0.001112660000000,  0.775646390000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 26    coordinates: [  0.724353610000000,  0.885900440000000,  0.501112660000000 ]    mass: 127.600000    reduced_to: 26  - symbol: Te # 27    coordinates: [  0.775646390000000,  0.114099560000000,  0.001112660000000 ]    mass: 127.600000    reduced_to: 27  - symbol: Te # 28    coordinates: [  0.275646390000000,  0.385900440000000,  0.998887340000000 ]    mass: 127.600000    reduced_to: 28supercell:  lattice:  - [    10.324218060000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.324218060000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.324218060000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.577060230000000,  0.577060230000000,  0.577060230000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.922939770000000,  0.422939770000000,  0.077060230000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.077060230000000,  0.922939770000000,  0.422939770000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.422939770000000,  0.077060230000000,  0.922939770000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.324854340000000,  0.324854340000000,  0.324854340000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.175145660000000,  0.675145660000000,  0.824854340000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.824854340000000,  0.175145660000000,  0.675145660000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.675145660000000,  0.824854340000000,  0.175145660000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.817961550000000,  0.817961550000000,  0.817961550000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.682038450000000,  0.182038450000000,  0.317961550000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.317961550000000,  0.682038450000000,  0.182038450000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.182038450000000,  0.317961550000000,  0.682038450000000 ]    mass: 39.098300    reduced_to: 12  - symbol: Sb # 13    coordinates: [  0.033074210000000,  0.033074210000000,  0.033074210000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 14    coordinates: [  0.466925790000000,  0.966925790000000,  0.533074210000000 ]    mass: 121.760000    reduced_to: 14  - symbol: Sb # 15    coordinates: [  0.533074210000000,  0.466925790000000,  0.966925790000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 16    coordinates: [  0.966925790000000,  0.533074210000000,  0.466925790000000 ]    mass: 121.760000    reduced_to: 16  - symbol: Te # 17    coordinates: [  0.224353610000000,  0.614099560000000,  0.498887340000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 18    coordinates: [  0.498887340000000,  0.224353610000000,  0.614099560000000 ]    mass: 127.600000    reduced_to: 18  - symbol: Te # 19    coordinates: [  0.614099560000000,  0.498887340000000,  0.224353610000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 20    coordinates: [  0.885900440000000,  0.501112660000000,  0.724353610000000 ]    mass: 127.600000    reduced_to: 20  - symbol: Te # 21    coordinates: [  0.998887340000000,  0.275646390000000,  0.385900440000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 22    coordinates: [  0.385900440000000,  0.998887340000000,  0.275646390000000 ]    mass: 127.600000    reduced_to: 22  - symbol: Te # 23    coordinates: [  0.001112660000000,  0.775646390000000,  0.114099560000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 24    coordinates: [  0.501112660000000,  0.724353610000000,  0.885900440000000 ]    mass: 127.600000    reduced_to: 24  - symbol: Te # 25    coordinates: [  0.114099560000000,  0.001112660000000,  0.775646390000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 26    coordinates: [  0.724353610000000,  0.885900440000000,  0.501112660000000 ]    mass: 127.600000    reduced_to: 26  - symbol: Te # 27    coordinates: [  0.775646390000000,  0.114099560000000,  0.001112660000000 ]    mass: 127.600000    reduced_to: 27  - symbol: Te # 28    coordinates: [  0.275646390000000,  0.385900440000000,  0.998887340000000 ]    mass: 127.600000    reduced_to: 28born_effective_charge:- # 1 (K)  - [  1.392509360000000, -0.092152440000000,  0.185719480000000 ]  - [  0.185719480000000,  1.392509360000000, -0.092152440000000 ]  - [ -0.092152440000000,  0.185719480000000,  1.392509360000000 ]- # 2 (K)  - [  1.392509360000000, -0.092152440000000, -0.185719480000000 ]  - [  0.185719480000000,  1.392509360000000,  0.092152440000000 ]  - [  0.092152440000000, -0.185719480000000,  1.392509360000000 ]- # 3 (K)  - [  1.392509360000000,  0.092152440000000, -0.185719480000000 ]  - [ -0.185719480000000,  1.392509360000000, -0.092152440000000 ]  - [  0.092152440000000,  0.185719480000000,  1.392509360000000 ]- # 4 (K)  - [  1.392509360000000,  0.092152440000000,  0.185719480000000 ]  - [ -0.185719480000000,  1.392509360000000,  0.092152440000000 ]  - [ -0.092152440000000, -0.185719480000000,  1.392509360000000 ]- # 5 (K)  - [  1.017142880000000, -0.215255900000000, -0.262096180000000 ]  - [ -0.262096180000000,  1.017142880000000, -0.215255900000000 ]  - [ -0.215255900000000, -0.262096180000000,  1.017142880000000 ]- # 6 (K)  - [  1.017142880000000, -0.215255900000000,  0.262096180000000 ]  - [ -0.262096180000000,  1.017142880000000,  0.215255900000000 ]  - [  0.215255900000000,  0.262096180000000,  1.017142880000000 ]- # 7 (K)  - [  1.017142880000000,  0.215255900000000,  0.262096180000000 ]  - [  0.262096180000000,  1.017142880000000, -0.215255900000000 ]  - [  0.215255900000000, -0.262096180000000,  1.017142880000000 ]- # 8 (K)  - [  1.017142880000000,  0.215255900000000, -0.262096180000000 ]  - [  0.262096180000000,  1.017142880000000,  0.215255900000000 ]  - [ -0.215255900000000,  0.262096180000000,  1.017142880000000 ]- # 9 (K)  - [  1.018264530000000,  0.056311060000000,  0.300061650000000 ]  - [  0.300061650000000,  1.018264530000000,  0.056311060000000 ]  - [  0.056311060000000,  0.300061650000000,  1.018264530000000 ]- # 10 (K)  - [  1.018264530000000,  0.056311060000000, -0.300061650000000 ]  - [  0.300061650000000,  1.018264530000000, -0.056311060000000 ]  - [ -0.056311060000000, -0.300061650000000,  1.018264530000000 ]- # 11 (K)  - [  1.018264530000000, -0.056311060000000, -0.300061650000000 ]  - [ -0.300061650000000,  1.018264530000000,  0.056311060000000 ]  - [ -0.056311060000000,  0.300061650000000,  1.018264530000000 ]- # 12 (K)  - [  1.018264530000000, -0.056311060000000,  0.300061650000000 ]  - [ -0.300061650000000,  1.018264530000000, -0.056311060000000 ]  - [  0.056311060000000, -0.300061650000000,  1.018264530000000 ]- # 13 (Sb)  - [  1.756336420000000, -0.366007560000000, -0.484119420000000 ]  - [ -0.484119420000000,  1.756336420000000, -0.366007560000000 ]  - [ -0.366007560000000, -0.484119420000000,  1.756336420000000 ]- # 14 (Sb)  - [  1.756336420000000, -0.366007560000000,  0.484119420000000 ]  - [ -0.484119420000000,  1.756336420000000,  0.366007560000000 ]  - [  0.366007560000000,  0.484119420000000,  1.756336420000000 ]- # 15 (Sb)  - [  1.756336420000000,  0.366007560000000,  0.484119420000000 ]  - [  0.484119420000000,  1.756336420000000, -0.366007560000000 ]  - [  0.366007560000000, -0.484119420000000,  1.756336420000000 ]- # 16 (Sb)  - [  1.756336420000000,  0.366007560000000, -0.484119420000000 ]  - [  0.484119420000000,  1.756336420000000,  0.366007560000000 ]  - [ -0.366007560000000,  0.484119420000000,  1.756336420000000 ]- # 17 (Te)  - [ -2.610701370000000, -0.233636200000000, -0.072644360000000 ]  - [ -0.655760290000000, -1.386527690000000,  0.045497830000000 ]  - [  0.086530600000000, -0.009053530000000, -1.187024140000000 ]- # 18 (Te)  - [ -1.187024140000000,  0.086530600000000, -0.009053530000000 ]  - [ -0.072644360000000, -2.610701370000000, -0.233636200000000 ]  - [  0.045497830000000, -0.655760290000000, -1.386527690000000 ]- # 19 (Te)  - [ -1.386527690000000,  0.045497830000000, -0.655760290000000 ]  - [ -0.009053530000000, -1.187024140000000,  0.086530600000000 ]  - [ -0.233636200000000, -0.072644360000000, -2.610701370000000 ]- # 20 (Te)  - [ -1.386527690000000,  0.045497830000000,  0.655760290000000 ]  - [ -0.009053530000000, -1.187024140000000, -0.086530600000000 ]  - [  0.233636200000000,  0.072644360000000, -2.610701370000000 ]- # 21 (Te)  - [ -1.187024140000000, -0.086530600000000,  0.009053530000000 ]  - [  0.072644360000000, -2.610701370000000, -0.233636200000000 ]  - [ -0.045497830000000, -0.655760290000000, -1.386527690000000 ]- # 22 (Te)  - [ -1.386527690000000, -0.045497830000000, -0.655760290000000 ]  - [  0.009053530000000, -1.187024140000000, -0.086530600000000 ]  - [ -0.233636200000000,  0.072644360000000, -2.610701370000000 ]- # 23 (Te)  - [ -1.187024140000000,  0.086530600000000,  0.009053530000000 ]  - [ -0.072644360000000, -2.610701370000000,  0.233636200000000 ]  - [ -0.045497830000000,  0.655760290000000, -1.386527690000000 ]- # 24 (Te)  - [ -1.187024140000000, -0.086530600000000, -0.009053530000000 ]  - [  0.072644360000000, -2.610701370000000,  0.233636200000000 ]  - [  0.045497830000000,  0.655760290000000, -1.386527690000000 ]- # 25 (Te)  - [ -1.386527690000000, -0.045497830000000,  0.655760290000000 ]  - [  0.009053530000000, -1.187024140000000,  0.086530600000000 ]  - [  0.233636200000000, -0.072644360000000, -2.610701370000000 ]- # 26 (Te)  - [ -2.610701370000000,  0.233636200000000,  0.072644360000000 ]  - [  0.655760290000000, -1.386527690000000,  0.045497830000000 ]  - [ -0.086530600000000, -0.009053530000000, -1.187024140000000 ]- # 27 (Te)  - [ -2.610701370000000,  0.233636200000000, -0.072644360000000 ]  - [  0.655760290000000, -1.386527690000000, -0.045497830000000 ]  - [  0.086530600000000,  0.009053530000000, -1.187024140000000 ]- # 28 (Te)  - [ -2.610701370000000, -0.233636200000000,  0.072644360000000 ]  - [ -0.655760290000000, -1.386527690000000, -0.045497830000000 ]  - [ -0.086530600000000,  0.009053530000000, -1.187024140000000 ]dielectric_constant:  - [  5.398292690000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.398292690000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.398292690000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0090925600000000, -0.0010449500000000, -0.0010739200000000 ]  - [   0.0001893600000000,  0.0002005100000000, -0.0000899800000000 ]  - [  -0.0000901200000000,  0.0000898700000000,  0.0002255100000000 ]  - [   0.0002365400000000, -0.0002253400000000,  0.0002009200000000 ]  - [   0.0001722500000000,  0.0003399600000000,  0.0003210500000000 ]  - [   0.0007250800000000,  0.0000918100000000, -0.0005034300000000 ]  - [  -0.0001083800000000, -0.0002216200000000,  0.0002421500000000 ]  - [   0.0000613100000000, -0.0001662700000000, -0.0000124100000000 ]  - [   0.0000038100000000,  0.0003604500000000,  0.0003628100000000 ]  - [   0.0002906400000000,  0.0003251900000000, -0.0005316200000000 ]  - [  -0.0002953000000000,  0.0003204600000000,  0.0007083900000000 ]  - [   0.0009602400000000, -0.0000813200000000,  0.0002234200000000 ]  - [  -0.0002241800000000, -0.0002278100000000, -0.0002364900000000 ]  - [  -0.0005761300000000,  0.0001919600000000,  0.0002903200000000 ]  - [  -0.0004090900000000,  0.0006537200000000, -0.0001915700000000 ]  - [   0.0033074700000000,  0.0004516600000000, -0.0014561900000000 ]  - [  -0.0004160000000000, -0.0003287200000000,  0.0004142400000000 ]  - [   0.0002952400000000,  0.0001798000000000,  0.0000740400000000 ]  - [   0.0005937700000000, -0.0000704100000000, -0.0000047800000000 ]  - [   0.0025114000000000, -0.0011062800000000,  0.0032016200000000 ]  - [  -0.0001350700000000, -0.0002256900000000, -0.0002740300000000 ]  - 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