# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4d31a99a-2f27-4889-a701-65957b95addd/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 KYTe2 / R-3m (166) / materials id 16763](https://mdr.nims.go.jp/datasets/ae7f983b-c41d-4b36-89e5-02ccda87c977)

## 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: "R-3m"  number: 166  Hall_symbol: "-R 3 2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.214019056666669,     1.278264499999999,     8.124971623333325 ] # a  - [    -2.214019063333331,     1.278264499999999,     8.124971623333325 ] # b  - [     0.000000006666669,    -2.556529000000001,     8.124971623333325 ] # c  points:  - symbol: K  # 1    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 39.098300  - symbol: Y  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 88.905850  - symbol: Te # 3    coordinates: [  0.263550660000000,  0.263550660000001,  0.263550660000000 ]    mass: 127.600000  - symbol: Te # 4    coordinates: [  0.736449340000000,  0.736449330000000,  0.736449340000000 ]    mass: 127.600000  reciprocal_lattice: # without 2pi  - [     0.225833647520632,     0.130385117805779,     0.041025784308719 ] # a*  - [    -0.225833647520632,     0.130385116627965,     0.041025784308719 ] # b*  - [     0.000000000000000,    -0.260770234433745,     0.041025784308719 ] # c*unit_cell:  lattice:  - [     4.428038120000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.214019070000000,     3.834793500000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    24.374914870000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: Y  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 4  - symbol: Y  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 88.905850    reduced_to: 4  - symbol: Y  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 88.905850    reduced_to: 4  - symbol: Te # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.263550660000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.069782670000000 ]    mass: 127.600000    reduced_to: 8  - symbol: Te # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.596884000000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.403116000000000 ]    mass: 127.600000    reduced_to: 8  - symbol: Te # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.930217330000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.736449340000000 ]    mass: 127.600000    reduced_to: 8supercell:  lattice:  - [    13.284114360000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.642057210000000,    11.504380500000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    24.374914870000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.111111110000000,  0.222222223333333,  0.166666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.444444443333333,  0.222222223333333,  0.166666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.777777776666667,  0.222222223333333,  0.166666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.111111110000000,  0.555555556666667,  0.166666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 5    coordinates: [  0.444444443333333,  0.555555556666667,  0.166666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.777777776666667,  0.555555556666667,  0.166666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 7    coordinates: [  0.111111110000000,  0.888888890000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 8    coordinates: [  0.444444443333333,  0.888888890000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 9    coordinates: [  0.777777776666667,  0.888888890000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 11    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 12    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 13    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 14    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 15    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 16    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 17    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 18    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 19    coordinates: [  0.222222223333333,  0.111111110000000,  0.833333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 20    coordinates: [  0.555555556666667,  0.111111110000000,  0.833333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 21    coordinates: [  0.888888890000000,  0.111111110000000,  0.833333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 22    coordinates: [  0.222222223333333,  0.444444443333333,  0.833333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 23    coordinates: [  0.555555556666667,  0.444444443333333,  0.833333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 24    coordinates: [  0.888888890000000,  0.444444443333333,  0.833333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 25    coordinates: [  0.222222223333333,  0.777777776666667,  0.833333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 26    coordinates: [  0.555555556666667,  0.777777776666667,  0.833333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 27    coordinates: [  0.888888890000000,  0.777777776666667,  0.833333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: Y  # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 28  - symbol: Y  # 29    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 28  - symbol: Y  # 30    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 28  - symbol: Y  # 31    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 88.905850    reduced_to: 28  - symbol: Y  # 32    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 88.905850    reduced_to: 28  - symbol: Y  # 33    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 88.905850    reduced_to: 28  - symbol: Y  # 34    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 88.905850    reduced_to: 28  - symbol: Y  # 35    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 88.905850    reduced_to: 28  - symbol: Y  # 36    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 88.905850    reduced_to: 28  - symbol: Y  # 37    coordinates: [  0.222222223333333,  0.111111110000000,  0.333333330000000 ]    mass: 88.905850    reduced_to: 28  - symbol: Y  # 38    coordinates: [  0.555555556666667,  0.111111110000000,  0.333333330000000 ]    mass: 88.905850    reduced_to: 28  - symbol: Y  # 39    coordinates: [  0.888888890000000,  0.111111110000000,  0.333333330000000 ]    mass: 88.905850    reduced_to: 28  - symbol: Y  # 40    coordinates: [  0.222222223333333,  0.444444443333333,  0.333333330000000 ]    mass: 88.905850    reduced_to: 28  - symbol: Y  # 41    coordinates: [  0.555555556666667,  0.444444443333333,  0.333333330000000 ]    mass: 88.905850    reduced_to: 28  - symbol: Y  # 42    coordinates: [  0.888888890000000,  0.444444443333333,  0.333333330000000 ]    mass: 88.905850    reduced_to: 28  - symbol: Y  # 43    coordinates: [  0.222222223333333,  0.777777776666667,  0.333333330000000 ]    mass: 88.905850    reduced_to: 28  - symbol: Y  # 44    coordinates: [  0.555555556666667,  0.777777776666667,  0.333333330000000 ]    mass: 88.905850    reduced_to: 28  - symbol: Y  # 45    coordinates: [  0.888888890000000,  0.777777776666667,  0.333333330000000 ]    mass: 88.905850    reduced_to: 28  - symbol: Y  # 46    coordinates: [  0.111111110000000,  0.222222223333333,  0.666666670000000 ]    mass: 88.905850    reduced_to: 28  - symbol: Y  # 47    coordinates: [  0.444444443333333,  0.222222223333333,  0.666666670000000 ]    mass: 88.905850    reduced_to: 28  - symbol: Y  # 48    coordinates: [  0.777777776666667,  0.222222223333333,  0.666666670000000 ]    mass: 88.905850    reduced_to: 28  - symbol: Y  # 49    coordinates: [  0.111111110000000,  0.555555556666667,  0.666666670000000 ]    mass: 88.905850    reduced_to: 28  - symbol: Y  # 50    coordinates: [  0.444444443333333,  0.555555556666667,  0.666666670000000 ]    mass: 88.905850    reduced_to: 28  - symbol: Y  # 51    coordinates: [  0.777777776666667,  0.555555556666667,  0.666666670000000 ]    mass: 88.905850    reduced_to: 28  - symbol: Y  # 52    coordinates: [  0.111111110000000,  0.888888890000000,  0.666666670000000 ]    mass: 88.905850    reduced_to: 28  - symbol: Y  # 53    coordinates: [  0.444444443333333,  0.888888890000000,  0.666666670000000 ]    mass: 88.905850    reduced_to: 28  - symbol: Y  # 54    coordinates: [  0.777777776666667,  0.888888890000000,  0.666666670000000 ]    mass: 88.905850    reduced_to: 28  - symbol: Te # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.263550660000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.263550660000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.263550660000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.263550660000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.263550660000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.263550660000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.263550660000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.263550660000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.263550660000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 64    coordinates: [  0.222222223333333,  0.111111110000000,  0.069782670000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Te # 65    coordinates: [  0.555555556666667,  0.111111110000000,  0.069782670000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Te # 66    coordinates: [  0.888888890000000,  0.111111110000000,  0.069782670000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Te # 67    coordinates: [  0.222222223333333,  0.444444443333333,  0.069782670000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Te # 68    coordinates: [  0.555555556666667,  0.444444443333333,  0.069782670000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Te # 69    coordinates: [  0.888888890000000,  0.444444443333333,  0.069782670000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Te # 70    coordinates: [  0.222222223333333,  0.777777776666667,  0.069782670000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Te # 71    coordinates: [  0.555555556666667,  0.777777776666667,  0.069782670000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Te # 72    coordinates: [  0.888888890000000,  0.777777776666667,  0.069782670000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Te # 73    coordinates: [  0.222222223333333,  0.111111110000000,  0.596884000000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 74    coordinates: [  0.555555556666667,  0.111111110000000,  0.596884000000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 75    coordinates: [  0.888888890000000,  0.111111110000000,  0.596884000000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 76    coordinates: [  0.222222223333333,  0.444444443333333,  0.596884000000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 77    coordinates: [  0.555555556666667,  0.444444443333333,  0.596884000000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 78    coordinates: [  0.888888890000000,  0.444444443333333,  0.596884000000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 79    coordinates: [  0.222222223333333,  0.777777776666667,  0.596884000000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 80    coordinates: [  0.555555556666667,  0.777777776666667,  0.596884000000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 81    coordinates: [  0.888888890000000,  0.777777776666667,  0.596884000000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 82    coordinates: [  0.111111110000000,  0.222222223333333,  0.403116000000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Te # 83    coordinates: [  0.444444443333333,  0.222222223333333,  0.403116000000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Te # 84    coordinates: [  0.777777776666667,  0.222222223333333,  0.403116000000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Te # 85    coordinates: [  0.111111110000000,  0.555555556666667,  0.403116000000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Te # 86    coordinates: [  0.444444443333333,  0.555555556666667,  0.403116000000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Te # 87    coordinates: [  0.777777776666667,  0.555555556666667,  0.403116000000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Te # 88    coordinates: [  0.111111110000000,  0.888888890000000,  0.403116000000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Te # 89    coordinates: [  0.444444443333333,  0.888888890000000,  0.403116000000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Te # 90    coordinates: [  0.777777776666667,  0.888888890000000,  0.403116000000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Te # 91    coordinates: [  0.111111110000000,  0.222222223333333,  0.930217330000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 92    coordinates: [  0.444444443333333,  0.222222223333333,  0.930217330000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 93    coordinates: [  0.777777776666667,  0.222222223333333,  0.930217330000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 94    coordinates: [  0.111111110000000,  0.555555556666667,  0.930217330000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 95    coordinates: [  0.444444443333333,  0.555555556666667,  0.930217330000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 96    coordinates: [  0.777777776666667,  0.555555556666667,  0.930217330000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 97    coordinates: [  0.111111110000000,  0.888888890000000,  0.930217330000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 98    coordinates: [  0.444444443333333,  0.888888890000000,  0.930217330000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 99    coordinates: [  0.777777776666667,  0.888888890000000,  0.930217330000000 ]    mass: 127.600000    reduced_to: 55  - symbol: Te # 100    coordinates: [  0.000000000000000,  0.000000000000000,  0.736449340000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Te # 101    coordinates: [  0.333333333333333,  0.000000000000000,  0.736449340000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Te # 102    coordinates: [  0.666666666666667,  0.000000000000000,  0.736449340000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Te # 103    coordinates: [  0.000000000000000,  0.333333333333333,  0.736449340000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Te # 104    coordinates: [  0.333333333333333,  0.333333333333333,  0.736449340000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Te # 105    coordinates: [  0.666666666666667,  0.333333333333333,  0.736449340000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Te # 106    coordinates: [  0.000000000000000,  0.666666666666667,  0.736449340000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Te # 107    coordinates: [  0.333333333333333,  0.666666666666667,  0.736449340000000 ]    mass: 127.600000    reduced_to: 64  - symbol: Te # 108    coordinates: [  0.666666666666667,  0.666666666666667,  0.736449340000000 ]    mass: 127.600000    reduced_to: 64born_effective_charge:- # 1 (K)  - [  1.123043350000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  1.123043350000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.887496640000000 ]- # 2 (Y)  - [  4.870347280000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  4.870347280000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.584984870000000 ]- # 3 (Te)  - [ -2.996695310000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -2.996695310000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -1.736240760000000 ]- # 4 (Te)  - [ -2.996695310000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -2.996695310000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -1.736240760000000 ]dielectric_constant:  - [  8.832342369999999, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  8.832342369999999,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.271043230000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0162291900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0017213400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0016973400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001682700000000, -0.0008872800000000,  0.0000952000000000 ]  - [   0.0001664900000000,  0.0008928300000000, -0.0000986200000000 ]  - [   0.0000998400000000,  0.0000002700000000,  0.0000004200000000 ]  - [   0.0001664900000000, -0.0008928300000000,  0.0000986200000000 ]  - [   0.0000998400000000, -0.0000002700000000, -0.0000004200000000 ]  - [   0.0001682700000000,  0.0008872800000000, -0.0000952000000000 ]  - [  -0.0000035900000000, -0.0000005500000000,  0.0000048300000000 ]  - 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