# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2f43ebf6-54aa-4f6c-8ca4-cc756c77acee/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 RbTlO2 / R-3m (166) / materials id 8176](https://mdr.nims.go.jp/datasets/55a12d1d-a5ae-434f-9a17-88e0108c77d4)

## 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:  - [     1.746429690000002,     1.008301653333332,     6.374656979999993 ] # a  - [    -1.746429689999998,     1.008301653333332,     6.374656979999993 ] # b  - [     0.000000000000002,    -2.016603306666668,     6.374656979999993 ] # c  points:  - symbol: O  # 1    coordinates: [  0.728120880000000,  0.728120870000000,  0.728120880000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.271879130000000,  0.271879130000001,  0.271879130000000 ]    mass: 15.999400  - symbol: Rb # 3    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 85.467800  - symbol: Tl # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [     0.286298385135676,     0.165294449449414,     0.052290395291722 ] # a*  - [    -0.286298385135677,     0.165294449449413,     0.052290395291722 ] # b*  - [     0.000000000000000,    -0.330588898898827,     0.052290395291722 ] # c*unit_cell:  lattice:  - [     3.492859380000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.746429690000000,     3.024904960000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.123970940000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.061454210000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.271879130000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.394787540000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.605212460000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.728120870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.938545790000000 ]    mass: 15.999400    reduced_to: 2  - symbol: Rb # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Tl # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 10  - symbol: Tl # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 204.383300    reduced_to: 10  - symbol: Tl # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 204.383300    reduced_to: 10supercell:  lattice:  - [    10.478578140000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.239289070000000,     9.074714880000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.123970940000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.222222223333333,  0.111111110000000,  0.061454210000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.555555556666667,  0.111111110000000,  0.061454210000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.888888890000000,  0.111111110000000,  0.061454210000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.222222223333333,  0.444444443333333,  0.061454210000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.555555556666667,  0.444444443333333,  0.061454210000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.888888890000000,  0.444444443333333,  0.061454210000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.222222223333333,  0.777777776666667,  0.061454210000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.555555556666667,  0.777777776666667,  0.061454210000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.888888890000000,  0.777777776666667,  0.061454210000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.271879130000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.333333333333333,  0.000000000000000,  0.271879130000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 12    coordinates: [  0.666666666666667,  0.000000000000000,  0.271879130000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.333333333333333,  0.271879130000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 14    coordinates: [  0.333333333333333,  0.333333333333333,  0.271879130000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 15    coordinates: [  0.666666666666667,  0.333333333333333,  0.271879130000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.666666666666667,  0.271879130000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.333333333333333,  0.666666666666667,  0.271879130000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 18    coordinates: [  0.666666666666667,  0.666666666666667,  0.271879130000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 19    coordinates: [  0.111111110000000,  0.222222223333333,  0.394787540000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.444444443333333,  0.222222223333333,  0.394787540000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 21    coordinates: [  0.777777776666667,  0.222222223333333,  0.394787540000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 22    coordinates: [  0.111111110000000,  0.555555556666667,  0.394787540000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 23    coordinates: [  0.444444443333333,  0.555555556666667,  0.394787540000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 24    coordinates: [  0.777777776666667,  0.555555556666667,  0.394787540000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 25    coordinates: [  0.111111110000000,  0.888888890000000,  0.394787540000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.444444443333333,  0.888888890000000,  0.394787540000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.777777776666667,  0.888888890000000,  0.394787540000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 28    coordinates: [  0.222222223333333,  0.111111110000000,  0.605212460000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 29    coordinates: [  0.555555556666667,  0.111111110000000,  0.605212460000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 30    coordinates: [  0.888888890000000,  0.111111110000000,  0.605212460000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 31    coordinates: [  0.222222223333333,  0.444444443333333,  0.605212460000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 32    coordinates: [  0.555555556666667,  0.444444443333333,  0.605212460000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 33    coordinates: [  0.888888890000000,  0.444444443333333,  0.605212460000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 34    coordinates: [  0.222222223333333,  0.777777776666667,  0.605212460000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.555555556666667,  0.777777776666667,  0.605212460000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 36    coordinates: [  0.888888890000000,  0.777777776666667,  0.605212460000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.728120870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.728120870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.728120870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.728120870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.728120870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.728120870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.728120870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.728120870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.728120870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 46    coordinates: [  0.111111110000000,  0.222222223333333,  0.938545790000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 47    coordinates: [  0.444444443333333,  0.222222223333333,  0.938545790000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 48    coordinates: [  0.777777776666667,  0.222222223333333,  0.938545790000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 49    coordinates: [  0.111111110000000,  0.555555556666667,  0.938545790000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 50    coordinates: [  0.444444443333333,  0.555555556666667,  0.938545790000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 51    coordinates: [  0.777777776666667,  0.555555556666667,  0.938545790000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 52    coordinates: [  0.111111110000000,  0.888888890000000,  0.938545790000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 53    coordinates: [  0.444444443333333,  0.888888890000000,  0.938545790000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 54    coordinates: [  0.777777776666667,  0.888888890000000,  0.938545790000000 ]    mass: 15.999400    reduced_to: 10  - symbol: Rb # 55    coordinates: [  0.111111110000000,  0.222222223333333,  0.166666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 56    coordinates: [  0.444444443333333,  0.222222223333333,  0.166666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 57    coordinates: [  0.777777776666667,  0.222222223333333,  0.166666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 58    coordinates: [  0.111111110000000,  0.555555556666667,  0.166666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 59    coordinates: [  0.444444443333333,  0.555555556666667,  0.166666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 60    coordinates: [  0.777777776666667,  0.555555556666667,  0.166666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 61    coordinates: [  0.111111110000000,  0.888888890000000,  0.166666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 62    coordinates: [  0.444444443333333,  0.888888890000000,  0.166666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 63    coordinates: [  0.777777776666667,  0.888888890000000,  0.166666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 64    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 65    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 66    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 67    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 68    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 69    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 70    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 71    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 72    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 73    coordinates: [  0.222222223333333,  0.111111110000000,  0.833333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 74    coordinates: [  0.555555556666667,  0.111111110000000,  0.833333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 75    coordinates: [  0.888888890000000,  0.111111110000000,  0.833333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 76    coordinates: [  0.222222223333333,  0.444444443333333,  0.833333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 77    coordinates: [  0.555555556666667,  0.444444443333333,  0.833333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 78    coordinates: [  0.888888890000000,  0.444444443333333,  0.833333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 79    coordinates: [  0.222222223333333,  0.777777776666667,  0.833333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 80    coordinates: [  0.555555556666667,  0.777777776666667,  0.833333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 81    coordinates: [  0.888888890000000,  0.777777776666667,  0.833333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Tl # 82    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 83    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 84    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 85    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 86    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 87    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 88    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 89    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 90    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 91    coordinates: [  0.222222223333333,  0.111111110000000,  0.333333330000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 92    coordinates: [  0.555555556666667,  0.111111110000000,  0.333333330000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 93    coordinates: [  0.888888890000000,  0.111111110000000,  0.333333330000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 94    coordinates: [  0.222222223333333,  0.444444443333333,  0.333333330000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 95    coordinates: [  0.555555556666667,  0.444444443333333,  0.333333330000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 96    coordinates: [  0.888888890000000,  0.444444443333333,  0.333333330000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 97    coordinates: [  0.222222223333333,  0.777777776666667,  0.333333330000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 98    coordinates: [  0.555555556666667,  0.777777776666667,  0.333333330000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 99    coordinates: [  0.888888890000000,  0.777777776666667,  0.333333330000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 100    coordinates: [  0.111111110000000,  0.222222223333333,  0.666666670000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 101    coordinates: [  0.444444443333333,  0.222222223333333,  0.666666670000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 102    coordinates: [  0.777777776666667,  0.222222223333333,  0.666666670000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 103    coordinates: [  0.111111110000000,  0.555555556666667,  0.666666670000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 104    coordinates: [  0.444444443333333,  0.555555556666667,  0.666666670000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 105    coordinates: [  0.777777776666667,  0.555555556666667,  0.666666670000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 106    coordinates: [  0.111111110000000,  0.888888890000000,  0.666666670000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 107    coordinates: [  0.444444443333333,  0.888888890000000,  0.666666670000000 ]    mass: 204.383300    reduced_to: 82  - symbol: Tl # 108    coordinates: [  0.777777776666667,  0.888888890000000,  0.666666670000000 ]    mass: 204.383300    reduced_to: 82born_effective_charge:- # 1 (O)  - [ -2.469426340000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.469426340000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.772601200000000 ]- # 2 (O)  - [ -2.469426340000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.469426340000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.772601200000000 ]- # 3 (Rb)  - [  1.071483860000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.071483860000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.883503350000000 ]- # 4 (Tl)  - [  3.867368810000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  3.867368810000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  1.661699060000000 ]dielectric_constant:  - [  5.790448070000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.790448070000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.470769050000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0585999300000000,  0.0003877500000000,  0.0002760800000000 ]  - [   0.0107441800000000,  0.0007647500000000, -0.0003985400000000 ]  - [   0.0106441400000000, -0.0007283400000000,  0.0000347400000000 ]  - [   0.0008753500000000, -0.0049537500000000, -0.0001858200000000 ]  - [   0.0008372400000000,  0.0049260000000000, -0.0001890800000000 ]  - [   0.0009699000000000, -0.0000021000000000, -0.0001776500000000 ]  - [   0.0008462700000000, -0.0064464000000000, -0.0003954400000000 ]  - [   0.0009816600000000, -0.0000052100000000, -0.0001873500000000 ]  - [   0.0008547300000000,  0.0063991200000000,  0.0000374700000000 ]  - [  -0.0001940400000000,  0.0005822900000000, -0.0007358600000000 ]  - 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