# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7169489a-da69-4dca-a60b-a0817acc9a02/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 KTlO2 / R-3m (166) / materials id 8175](https://mdr.nims.go.jp/datasets/4e1e801c-2029-4eb3-93b9-55e12cb81f3f)

## 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:  - [     1.728223056666668,     0.997790053333332,     6.117744616666660 ] # a  - [    -1.728223063333332,     0.997790053333332,     6.117744616666660 ] # b  - [     0.000000006666668,    -1.995580106666668,     6.117744616666660 ] # c  points:  - symbol: O  # 1    coordinates: [  0.731661470000000,  0.731661480000001,  0.731661470000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.268338530000000,  0.268338520000002,  0.268338530000000 ]    mass: 15.999400  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 39.098300  - symbol: Tl # 4    coordinates: [  1.000000000000000,  0.999999990000001,  0.000000000000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [     0.289314505501391,     0.167035807857838,     0.054486310596429 ] # a*  - [    -0.289314505501391,     0.167035805924802,     0.054486310596429 ] # b*  - [    -0.000000000000000,    -0.334071613782640,     0.054486310596429 ] # c*unit_cell:  lattice:  - [     3.456446120000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.728223070000000,     2.993370160000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.353233849999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.398328140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.601671860000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.731661480000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.935005190000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.064994810000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.268338520000000 ]    mass: 15.999400    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 7  - symbol: Tl # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 204.383300    reduced_to: 10  - symbol: Tl # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 204.383300    reduced_to: 10  - symbol: Tl # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 10supercell:  lattice:  - [    10.369338360000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.184669210000000,     8.980110480000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.353233849999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.111111110000000,  0.222222223333333,  0.398328140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.444444443333333,  0.222222223333333,  0.398328140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.777777776666667,  0.222222223333333,  0.398328140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.111111110000000,  0.555555556666667,  0.398328140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.444444443333333,  0.555555556666667,  0.398328140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.777777776666667,  0.555555556666667,  0.398328140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.111111110000000,  0.888888890000000,  0.398328140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.444444443333333,  0.888888890000000,  0.398328140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.777777776666667,  0.888888890000000,  0.398328140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.222222223333333,  0.111111110000000,  0.601671860000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.555555556666667,  0.111111110000000,  0.601671860000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 12    coordinates: [  0.888888890000000,  0.111111110000000,  0.601671860000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.222222223333333,  0.444444443333333,  0.601671860000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 14    coordinates: [  0.555555556666667,  0.444444443333333,  0.601671860000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 15    coordinates: [  0.888888890000000,  0.444444443333333,  0.601671860000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 16    coordinates: [  0.222222223333333,  0.777777776666667,  0.601671860000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.555555556666667,  0.777777776666667,  0.601671860000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 18    coordinates: [  0.888888890000000,  0.777777776666667,  0.601671860000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.731661480000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.333333333333333,  0.000000000000000,  0.731661480000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 21    coordinates: [  0.666666666666667,  0.000000000000000,  0.731661480000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.333333333333333,  0.731661480000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 23    coordinates: [  0.333333333333333,  0.333333333333333,  0.731661480000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 24    coordinates: [  0.666666666666667,  0.333333333333333,  0.731661480000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.666666666666667,  0.731661480000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.333333333333333,  0.666666666666667,  0.731661480000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.666666666666667,  0.666666666666667,  0.731661480000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 28    coordinates: [  0.111111110000000,  0.222222223333333,  0.935005190000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 29    coordinates: [  0.444444443333333,  0.222222223333333,  0.935005190000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 30    coordinates: [  0.777777776666667,  0.222222223333333,  0.935005190000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 31    coordinates: [  0.111111110000000,  0.555555556666667,  0.935005190000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 32    coordinates: [  0.444444443333333,  0.555555556666667,  0.935005190000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 33    coordinates: [  0.777777776666667,  0.555555556666667,  0.935005190000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 34    coordinates: [  0.111111110000000,  0.888888890000000,  0.935005190000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.444444443333333,  0.888888890000000,  0.935005190000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 36    coordinates: [  0.777777776666667,  0.888888890000000,  0.935005190000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 37    coordinates: [  0.222222223333333,  0.111111110000000,  0.064994810000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 38    coordinates: [  0.555555556666667,  0.111111110000000,  0.064994810000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 39    coordinates: [  0.888888890000000,  0.111111110000000,  0.064994810000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 40    coordinates: [  0.222222223333333,  0.444444443333333,  0.064994810000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 41    coordinates: [  0.555555556666667,  0.444444443333333,  0.064994810000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 42    coordinates: [  0.888888890000000,  0.444444443333333,  0.064994810000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 43    coordinates: [  0.222222223333333,  0.777777776666667,  0.064994810000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 44    coordinates: [  0.555555556666667,  0.777777776666667,  0.064994810000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 45    coordinates: [  0.888888890000000,  0.777777776666667,  0.064994810000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.268338520000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 47    coordinates: [  0.333333333333333,  0.000000000000000,  0.268338520000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 48    coordinates: [  0.666666666666667,  0.000000000000000,  0.268338520000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.333333333333333,  0.268338520000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 50    coordinates: [  0.333333333333333,  0.333333333333333,  0.268338520000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 51    coordinates: [  0.666666666666667,  0.333333333333333,  0.268338520000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 52    coordinates: [  0.000000000000000,  0.666666666666667,  0.268338520000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 53    coordinates: [  0.333333333333333,  0.666666666666667,  0.268338520000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 54    coordinates: [  0.666666666666667,  0.666666666666667,  0.268338520000000 ]    mass: 15.999400    reduced_to: 10  - symbol: K  # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 64    coordinates: [  0.222222223333333,  0.111111110000000,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 65    coordinates: [  0.555555556666667,  0.111111110000000,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 66    coordinates: [  0.888888890000000,  0.111111110000000,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 67    coordinates: [  0.222222223333333,  0.444444443333333,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 68    coordinates: [  0.555555556666667,  0.444444443333333,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 69    coordinates: [  0.888888890000000,  0.444444443333333,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 70    coordinates: [  0.222222223333333,  0.777777776666667,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 71    coordinates: [  0.555555556666667,  0.777777776666667,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 72    coordinates: [  0.888888890000000,  0.777777776666667,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 73    coordinates: [  0.111111110000000,  0.222222223333333,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 74    coordinates: [  0.444444443333333,  0.222222223333333,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 75    coordinates: [  0.777777776666667,  0.222222223333333,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 76    coordinates: [  0.111111110000000,  0.555555556666667,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 77    coordinates: [  0.444444443333333,  0.555555556666667,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 78    coordinates: [  0.777777776666667,  0.555555556666667,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 79    coordinates: [  0.111111110000000,  0.888888890000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 80    coordinates: [  0.444444443333333,  0.888888890000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 81    coordinates: [  0.777777776666667,  0.888888890000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: Tl # 82    coordinates: [  0.222222223333333,  0.111111110000000,  0.333333330000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 83    coordinates: [  0.555555556666667,  0.111111110000000,  0.333333330000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 84    coordinates: [  0.888888890000000,  0.111111110000000,  0.333333330000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 85    coordinates: [  0.222222223333333,  0.444444443333333,  0.333333330000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 86    coordinates: [  0.555555556666667,  0.444444443333333,  0.333333330000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 87    coordinates: [  0.888888890000000,  0.444444443333333,  0.333333330000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 88    coordinates: [  0.222222223333333,  0.777777776666667,  0.333333330000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 89    coordinates: [  0.555555556666667,  0.777777776666667,  0.333333330000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 90    coordinates: [  0.888888890000000,  0.777777776666667,  0.333333330000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 91    coordinates: [  0.111111110000000,  0.222222223333333,  0.666666670000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 92    coordinates: [  0.444444443333333,  0.222222223333333,  0.666666670000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 93    coordinates: [  0.777777776666667,  0.222222223333333,  0.666666670000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 94    coordinates: [  0.111111110000000,  0.555555556666667,  0.666666670000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 95    coordinates: [  0.444444443333333,  0.555555556666667,  0.666666670000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 96    coordinates: [  0.777777776666667,  0.555555556666667,  0.666666670000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 97    coordinates: [  0.111111110000000,  0.888888890000000,  0.666666670000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 98    coordinates: [  0.444444443333333,  0.888888890000000,  0.666666670000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 99    coordinates: [  0.777777776666667,  0.888888890000000,  0.666666670000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 100    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 101    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 102    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 103    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 104    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 105    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 106    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 107    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 108    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 204.383300    reduced_to: 82born_effective_charge:- # 1 (O)  - [ -2.427201390000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.427201390000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -1.639321150000000 ]- # 2 (O)  - [ -2.427201390000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.427201390000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -1.639321150000000 ]- # 3 (K)  - [  1.036661780000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  1.036661780000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  1.718165630000000 ]- # 4 (Tl)  - [  3.817741000000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.817740990000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.560476660000000 ]dielectric_constant:  - [  5.651748280000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  5.651748270000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.002714490000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0614413500000000,  0.0004128400000000,  0.0004588200000000 ]  - [   0.0113599300000000,  0.0008284400000000, -0.0003466100000000 ]  - [   0.0111968900000000, -0.0007705400000000,  0.0003308300000000 ]  - [   0.0008944200000000, -0.0052161400000000,  0.0000623200000000 ]  - [   0.0008886100000000,  0.0051783100000000, -0.0001026400000000 ]  - [   0.0010465800000000, -0.0000294300000000, -0.0000120700000000 ]  - [   0.0008929300000000, -0.0068240500000000, -0.0002667000000000 ]  - [   0.0010468700000000,  0.0000151900000000, -0.0000183000000000 ]  - [   0.0008899000000000,  0.0067679500000000,  0.0002464300000000 ]  - [  -0.0001793200000000, -0.0005879900000000,  0.0012081500000000 ]  - 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