# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/36e66022-fcce-43a6-a197-efc79d918dc6/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 RbTmO2 / R-3m (166) / materials id 7478](https://mdr.nims.go.jp/datasets/96f9a51b-4889-4da4-b318-bfd2115a96d5)

## 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:  - [     1.705500933333335,     0.984671426666666,     6.460743426666660 ] # a  - [    -1.705500936666665,     0.984671426666666,     6.460743426666660 ] # b  - [     0.000000003333335,    -1.969342853333334,     6.460743426666660 ] # c  points:  - symbol: O  # 1    coordinates: [  0.775781070000000,  0.775781060000000,  0.775781070000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.224218930000000,  0.224218930000001,  0.224218930000000 ]    mass: 15.999400  - symbol: Rb # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Tm # 4    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 168.934210  reciprocal_lattice: # without 2pi  - [     0.293168997881552,     0.169261199869977,     0.051593649727290 ] # a*  - [    -0.293168997881552,     0.169261198877534,     0.051593649727290 ] # b*  - [    -0.000000000000000,    -0.338522398747511,     0.051593649727290 ] # c*unit_cell:  lattice:  - [     3.411001870000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.705500940000000,     2.954014280000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.382230280000002 ] # c  points:  - symbol: O  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.109114400000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.224218930000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.442447730000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.557552270000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.775781070000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.890885600000000 ]    mass: 15.999400    reduced_to: 2  - symbol: Rb # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Tm # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 168.934210    reduced_to: 10  - symbol: Tm # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 168.934210    reduced_to: 10  - symbol: Tm # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 168.934210    reduced_to: 10supercell:  lattice:  - [    10.233005610000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.116502820000000,     8.862042840000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.382230280000002 ] # c  points:  - symbol: O  # 1    coordinates: [  0.222222223333333,  0.111111110000000,  0.109114400000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.555555556666667,  0.111111110000000,  0.109114400000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.888888890000000,  0.111111110000000,  0.109114400000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.222222223333333,  0.444444443333333,  0.109114400000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.555555556666667,  0.444444443333333,  0.109114400000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.888888890000000,  0.444444443333333,  0.109114400000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.222222223333333,  0.777777776666667,  0.109114400000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.555555556666667,  0.777777776666667,  0.109114400000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.888888890000000,  0.777777776666667,  0.109114400000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.224218930000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.333333333333333,  0.000000000000000,  0.224218930000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 12    coordinates: [  0.666666666666667,  0.000000000000000,  0.224218930000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.333333333333333,  0.224218930000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 14    coordinates: [  0.333333333333333,  0.333333333333333,  0.224218930000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 15    coordinates: [  0.666666666666667,  0.333333333333333,  0.224218930000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.666666666666667,  0.224218930000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.333333333333333,  0.666666666666667,  0.224218930000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 18    coordinates: [  0.666666666666667,  0.666666666666667,  0.224218930000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 19    coordinates: [  0.111111110000000,  0.222222223333333,  0.442447730000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.444444443333333,  0.222222223333333,  0.442447730000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 21    coordinates: [  0.777777776666667,  0.222222223333333,  0.442447730000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 22    coordinates: [  0.111111110000000,  0.555555556666667,  0.442447730000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 23    coordinates: [  0.444444443333333,  0.555555556666667,  0.442447730000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 24    coordinates: [  0.777777776666667,  0.555555556666667,  0.442447730000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 25    coordinates: [  0.111111110000000,  0.888888890000000,  0.442447730000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.444444443333333,  0.888888890000000,  0.442447730000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.777777776666667,  0.888888890000000,  0.442447730000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 28    coordinates: [  0.222222223333333,  0.111111110000000,  0.557552270000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 29    coordinates: [  0.555555556666667,  0.111111110000000,  0.557552270000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 30    coordinates: [  0.888888890000000,  0.111111110000000,  0.557552270000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 31    coordinates: [  0.222222223333333,  0.444444443333333,  0.557552270000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 32    coordinates: [  0.555555556666667,  0.444444443333333,  0.557552270000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 33    coordinates: [  0.888888890000000,  0.444444443333333,  0.557552270000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 34    coordinates: [  0.222222223333333,  0.777777776666667,  0.557552270000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.555555556666667,  0.777777776666667,  0.557552270000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 36    coordinates: [  0.888888890000000,  0.777777776666667,  0.557552270000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.775781070000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.775781070000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.775781070000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.775781070000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.775781070000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.775781070000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.775781070000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.775781070000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.775781070000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 46    coordinates: [  0.111111110000000,  0.222222223333333,  0.890885600000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 47    coordinates: [  0.444444443333333,  0.222222223333333,  0.890885600000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 48    coordinates: [  0.777777776666667,  0.222222223333333,  0.890885600000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 49    coordinates: [  0.111111110000000,  0.555555556666667,  0.890885600000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 50    coordinates: [  0.444444443333333,  0.555555556666667,  0.890885600000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 51    coordinates: [  0.777777776666667,  0.555555556666667,  0.890885600000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 52    coordinates: [  0.111111110000000,  0.888888890000000,  0.890885600000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 53    coordinates: [  0.444444443333333,  0.888888890000000,  0.890885600000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 54    coordinates: [  0.777777776666667,  0.888888890000000,  0.890885600000000 ]    mass: 15.999400    reduced_to: 10  - symbol: Rb # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 64    coordinates: [  0.222222223333333,  0.111111110000000,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 65    coordinates: [  0.555555556666667,  0.111111110000000,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 66    coordinates: [  0.888888890000000,  0.111111110000000,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 67    coordinates: [  0.222222223333333,  0.444444443333333,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 68    coordinates: [  0.555555556666667,  0.444444443333333,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 69    coordinates: [  0.888888890000000,  0.444444443333333,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 70    coordinates: [  0.222222223333333,  0.777777776666667,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 71    coordinates: [  0.555555556666667,  0.777777776666667,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 72    coordinates: [  0.888888890000000,  0.777777776666667,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 73    coordinates: [  0.111111110000000,  0.222222223333333,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 74    coordinates: [  0.444444443333333,  0.222222223333333,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 75    coordinates: [  0.777777776666667,  0.222222223333333,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 76    coordinates: [  0.111111110000000,  0.555555556666667,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 77    coordinates: [  0.444444443333333,  0.555555556666667,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 78    coordinates: [  0.777777776666667,  0.555555556666667,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 79    coordinates: [  0.111111110000000,  0.888888890000000,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 80    coordinates: [  0.444444443333333,  0.888888890000000,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 81    coordinates: [  0.777777776666667,  0.888888890000000,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Tm # 82    coordinates: [  0.111111110000000,  0.222222223333333,  0.166666670000000 ]    mass: 168.934210    reduced_to: 82  - symbol: Tm # 83    coordinates: [  0.444444443333333,  0.222222223333333,  0.166666670000000 ]    mass: 168.934210    reduced_to: 82  - symbol: Tm # 84    coordinates: [  0.777777776666667,  0.222222223333333,  0.166666670000000 ]    mass: 168.934210    reduced_to: 82  - symbol: Tm # 85    coordinates: [  0.111111110000000,  0.555555556666667,  0.166666670000000 ]    mass: 168.934210    reduced_to: 82  - symbol: Tm # 86    coordinates: [  0.444444443333333,  0.555555556666667,  0.166666670000000 ]    mass: 168.934210    reduced_to: 82  - symbol: Tm # 87    coordinates: [  0.777777776666667,  0.555555556666667,  0.166666670000000 ]    mass: 168.934210    reduced_to: 82  - symbol: Tm # 88    coordinates: [  0.111111110000000,  0.888888890000000,  0.166666670000000 ]    mass: 168.934210    reduced_to: 82  - symbol: Tm # 89    coordinates: [  0.444444443333333,  0.888888890000000,  0.166666670000000 ]    mass: 168.934210    reduced_to: 82  - symbol: Tm # 90    coordinates: [  0.777777776666667,  0.888888890000000,  0.166666670000000 ]    mass: 168.934210    reduced_to: 82  - symbol: Tm # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 168.934210    reduced_to: 82  - symbol: Tm # 92    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 168.934210    reduced_to: 82  - symbol: Tm # 93    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 168.934210    reduced_to: 82  - symbol: Tm # 94    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 168.934210    reduced_to: 82  - symbol: Tm # 95    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 168.934210    reduced_to: 82  - symbol: Tm # 96    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 168.934210    reduced_to: 82  - symbol: Tm # 97    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 168.934210    reduced_to: 82  - symbol: Tm # 98    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 168.934210    reduced_to: 82  - symbol: Tm # 99    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 168.934210    reduced_to: 82  - symbol: Tm # 100    coordinates: [  0.222222223333333,  0.111111110000000,  0.833333330000000 ]    mass: 168.934210    reduced_to: 82  - symbol: Tm # 101    coordinates: [  0.555555556666667,  0.111111110000000,  0.833333330000000 ]    mass: 168.934210    reduced_to: 82  - symbol: Tm # 102    coordinates: [  0.888888890000000,  0.111111110000000,  0.833333330000000 ]    mass: 168.934210    reduced_to: 82  - symbol: Tm # 103    coordinates: [  0.222222223333333,  0.444444443333333,  0.833333330000000 ]    mass: 168.934210    reduced_to: 82  - symbol: Tm # 104    coordinates: [  0.555555556666667,  0.444444443333333,  0.833333330000000 ]    mass: 168.934210    reduced_to: 82  - symbol: Tm # 105    coordinates: [  0.888888890000000,  0.444444443333333,  0.833333330000000 ]    mass: 168.934210    reduced_to: 82  - symbol: Tm # 106    coordinates: [  0.222222223333333,  0.777777776666667,  0.833333330000000 ]    mass: 168.934210    reduced_to: 82  - symbol: Tm # 107    coordinates: [  0.555555556666667,  0.777777776666667,  0.833333330000000 ]    mass: 168.934210    reduced_to: 82  - symbol: Tm # 108    coordinates: [  0.888888890000000,  0.777777776666667,  0.833333330000000 ]    mass: 168.934210    reduced_to: 82born_effective_charge:- # 1 (O)  - [ -2.616420340000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.616420340000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -2.129512010000000 ]- # 2 (O)  - [ -2.616420340000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.616420340000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -2.129512010000000 ]- # 3 (Rb)  - [  1.078681050000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  1.078681050000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.759637370000000 ]- # 4 (Tm)  - [  4.154159640000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  4.154159630000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  2.499386650000000 ]dielectric_constant:  - [  3.897162650000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.897162650000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.557686570000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0811987000000000, -0.0006744900000000, -0.0006369400000000 ]  - [   0.0108915500000000, -0.0013431800000000,  0.0003948100000000 ]  - [   0.0108042700000000,  0.0013178500000000, -0.0001842600000000 ]  - [   0.0000443300000000, -0.0075542100000000,  0.0007700500000000 ]  - [   0.0000240600000000,  0.0075898300000000, -0.0005822300000000 ]  - [   0.0018210600000000,  0.0000125000000000,  0.0001065700000000 ]  - [   0.0000139200000000, -0.0049088400000000,  0.0010693700000000 ]  - [   0.0018187800000000, -0.0000022800000000,  0.0000991000000000 ]  - [   0.0000571800000000,  0.0049182800000000, -0.0008578000000000 ]  - [   0.0026769900000000,  0.0068707900000000, -0.0092239800000000 ]  - 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