# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/443616f3-21f0-4cba-a2e9-add41c137739/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 KLiZnS2 / I-4m2 (119) / materials id 774907](https://mdr.nims.go.jp/datasets/a19a8b6e-2f9e-465e-937d-f48b597196a7)

## 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: "I-4m2"  number: 119  Hall_symbol: "I -4 -2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -1.957969070000000,     1.957969070000000,     6.561023210000000 ] # a  - [     1.957969070000000,    -1.957969070000000,     6.561023210000000 ] # b  - [     1.957969070000000,     1.957969070000000,    -6.561023210000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: Li # 2    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Zn # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 65.380000  - symbol: S  # 4    coordinates: [  0.352613320000000,  0.352613320000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.647386680000000,  0.647386680000000,  0.000000000000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.255366648871527,     0.076207625548089 ] # a*  - [     0.255366648871527,     0.000000000000000,     0.076207625548089 ] # b*  - [     0.255366648871527,     0.255366648871527,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     3.915938140000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.915938140000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.122046420000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Zn # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 5  - symbol: Zn # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 5  - symbol: S  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.352613320000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.147386680000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.852613320000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.647386680000000 ]    mass: 32.065000    reduced_to: 8supercell:  lattice:  - [    11.747814420000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.747814420000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.122046420000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 10    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 11    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 12    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 13    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 15    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 16    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 17    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 18    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: Li # 19    coordinates: [  0.000000000000000,  0.166666666666667,  0.250000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 20    coordinates: [  0.333333333333333,  0.166666666666667,  0.250000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 21    coordinates: [  0.666666666666667,  0.166666666666667,  0.250000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 23    coordinates: [  0.333333333333333,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 24    coordinates: [  0.666666666666667,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 25    coordinates: [  0.000000000000000,  0.833333333333333,  0.250000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 26    coordinates: [  0.333333333333333,  0.833333333333333,  0.250000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 27    coordinates: [  0.666666666666667,  0.833333333333333,  0.250000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 28    coordinates: [  0.166666666666667,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 30    coordinates: [  0.833333333333333,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 31    coordinates: [  0.166666666666667,  0.333333333333333,  0.750000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 32    coordinates: [  0.500000000000000,  0.333333333333333,  0.750000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 33    coordinates: [  0.833333333333333,  0.333333333333333,  0.750000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 34    coordinates: [  0.166666666666667,  0.666666666666667,  0.750000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 35    coordinates: [  0.500000000000000,  0.666666666666667,  0.750000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 36    coordinates: [  0.833333333333333,  0.666666666666667,  0.750000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Zn # 37    coordinates: [  0.166666666666667,  0.000000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 39    coordinates: [  0.833333333333333,  0.000000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 40    coordinates: [  0.166666666666667,  0.333333333333333,  0.250000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 41    coordinates: [  0.500000000000000,  0.333333333333333,  0.250000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 42    coordinates: [  0.833333333333333,  0.333333333333333,  0.250000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 43    coordinates: [  0.166666666666667,  0.666666666666667,  0.250000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 44    coordinates: [  0.500000000000000,  0.666666666666667,  0.250000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 45    coordinates: [  0.833333333333333,  0.666666666666667,  0.250000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 46    coordinates: [  0.000000000000000,  0.166666666666667,  0.750000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 47    coordinates: [  0.333333333333333,  0.166666666666667,  0.750000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 48    coordinates: [  0.666666666666667,  0.166666666666667,  0.750000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 49    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 50    coordinates: [  0.333333333333333,  0.500000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 51    coordinates: [  0.666666666666667,  0.500000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 52    coordinates: [  0.000000000000000,  0.833333333333333,  0.750000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 53    coordinates: [  0.333333333333333,  0.833333333333333,  0.750000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 54    coordinates: [  0.666666666666667,  0.833333333333333,  0.750000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: S  # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.352613320000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.352613320000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.352613320000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.352613320000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.352613320000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.352613320000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.352613320000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.352613320000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.352613320000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 64    coordinates: [  0.166666666666667,  0.166666666666667,  0.147386680000000 ]    mass: 32.065000    reduced_to: 64  - symbol: S  # 65    coordinates: [  0.500000000000000,  0.166666666666667,  0.147386680000000 ]    mass: 32.065000    reduced_to: 64  - symbol: S  # 66    coordinates: [  0.833333333333333,  0.166666666666667,  0.147386680000000 ]    mass: 32.065000    reduced_to: 64  - symbol: S  # 67    coordinates: [  0.166666666666667,  0.500000000000000,  0.147386680000000 ]    mass: 32.065000    reduced_to: 64  - symbol: S  # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.147386680000000 ]    mass: 32.065000    reduced_to: 64  - symbol: S  # 69    coordinates: [  0.833333333333333,  0.500000000000000,  0.147386680000000 ]    mass: 32.065000    reduced_to: 64  - symbol: S  # 70    coordinates: [  0.166666666666667,  0.833333333333333,  0.147386680000000 ]    mass: 32.065000    reduced_to: 64  - symbol: S  # 71    coordinates: [  0.500000000000000,  0.833333333333333,  0.147386680000000 ]    mass: 32.065000    reduced_to: 64  - symbol: S  # 72    coordinates: [  0.833333333333333,  0.833333333333333,  0.147386680000000 ]    mass: 32.065000    reduced_to: 64  - symbol: S  # 73    coordinates: [  0.166666666666667,  0.166666666666667,  0.852613320000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 74    coordinates: [  0.500000000000000,  0.166666666666667,  0.852613320000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 75    coordinates: [  0.833333333333333,  0.166666666666667,  0.852613320000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 76    coordinates: [  0.166666666666667,  0.500000000000000,  0.852613320000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 77    coordinates: [  0.500000000000000,  0.500000000000000,  0.852613320000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 78    coordinates: [  0.833333333333333,  0.500000000000000,  0.852613320000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 79    coordinates: [  0.166666666666667,  0.833333333333333,  0.852613320000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 80    coordinates: [  0.500000000000000,  0.833333333333333,  0.852613320000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 81    coordinates: [  0.833333333333333,  0.833333333333333,  0.852613320000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 82    coordinates: [  0.000000000000000,  0.000000000000000,  0.647386680000000 ]    mass: 32.065000    reduced_to: 64  - symbol: S  # 83    coordinates: [  0.333333333333333,  0.000000000000000,  0.647386680000000 ]    mass: 32.065000    reduced_to: 64  - symbol: S  # 84    coordinates: [  0.666666666666667,  0.000000000000000,  0.647386680000000 ]    mass: 32.065000    reduced_to: 64  - symbol: S  # 85    coordinates: [  0.000000000000000,  0.333333333333333,  0.647386680000000 ]    mass: 32.065000    reduced_to: 64  - symbol: S  # 86    coordinates: [  0.333333333333333,  0.333333333333333,  0.647386680000000 ]    mass: 32.065000    reduced_to: 64  - symbol: S  # 87    coordinates: [  0.666666666666667,  0.333333333333333,  0.647386680000000 ]    mass: 32.065000    reduced_to: 64  - symbol: S  # 88    coordinates: [  0.000000000000000,  0.666666666666667,  0.647386680000000 ]    mass: 32.065000    reduced_to: 64  - symbol: S  # 89    coordinates: [  0.333333333333333,  0.666666666666667,  0.647386680000000 ]    mass: 32.065000    reduced_to: 64  - symbol: S  # 90    coordinates: [  0.666666666666667,  0.666666666666667,  0.647386680000000 ]    mass: 32.065000    reduced_to: 64born_effective_charge:- # 1 (K)  - [  1.262640750000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  1.262640750000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.625480590000000 ]- # 2 (Li)  - [  0.938399080000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.938399080000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  0.400140550000000 ]- # 3 (Zn)  - [  2.155982080000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  2.155982080000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  0.986882670000000 ]- # 4 (S)  - [ -2.756510340000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -1.600511570000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.506251910000000 ]- # 5 (S)  - [ -1.600511570000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.756510340000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.506251910000000 ]dielectric_constant:  - [  5.033969700000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.033969700000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.078529920000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0137655100000000,  0.0000000000000000, -0.0000014300000000 ]  - [   0.0032999100000000,  0.0000000000000000, -0.0000021900000000 ]  - [   0.0032670400000000,  0.0000000000000000,  0.0000023400000000 ]  - [  -0.0009758800000000, -0.0000075700000000,  0.0000000000000000 ]  - [   0.0003481800000000,  0.0002355700000000, -0.0000153600000000 ]  - [   0.0003552400000000, -0.0002414800000000,  0.0000152300000000 ]  - [  -0.0009758800000000,  0.0000075700000000,  0.0000000000000000 ]  - [   0.0003481800000000, -0.0002355700000000, -0.0000153600000000 ]  - [   0.0003552400000000,  0.0002414800000000,  0.0000152300000000 ]  - [  -0.0001293300000000,  0.0000210700000000,  0.0000037800000000 ]  - [   0.0002670300000000,  0.0000032600000000,  0.0000001100000000 ]  - [  -0.0001365100000000, -0.0000141400000000, -0.0000039500000000 ]  - [  -0.0001191400000000,  0.0000000000000000,  0.0000077700000000 ]  - [   0.0002445000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001259200000000,  0.0000000000000000, -0.0000075100000000 ]  - [  -0.0001293300000000, -0.0000210700000000,  0.0000037800000000 ]  - [   0.0002670300000000, -0.0000032600000000,  0.0000001100000000 ]  - [  -0.0001365100000000,  0.0000141400000000, -0.0000039500000000 ]  - [  -0.0009814300000000, -0.0001099500000000,  0.0000467500000000 ]  - [   0.0005587700000000, -0.0000912900000000,  0.0001203100000000 ]  - [   0.0003455600000000, -0.0001224800000000, -0.0001196600000000 ]  - [  -0.0002590700000000,  0.0000000000000000, -0.0000001800000000 ]  - [   0.0002362000000000,  0.0000000000000000, -0.0000821300000000 ]  - [   0.0000222800000000,  0.0000000000000000, -0.0000165700000000 ]  - [  -0.0009814300000000,  0.0001099500000000,  0.0000467500000000 ]  - [   0.0005587700000000,  0.0000912900000000,  0.0001203100000000 ]  - [   0.0003455600000000,  0.0001224800000000, -0.0001196600000000 ]  - [   0.0000274800000000,  0.0000000000000000, -0.0011582400000000 ]  - [   0.0002636900000000,  0.0000000000000000, -0.0000004500000000 ]  - [   0.0002421100000000,  0.0000000000000000,  0.0010542000000000 ]  - 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