# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d1d02499-5918-4afd-b939-bf3e376f5861/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 RbLuO2 / R-3m (166) / materials id 7480](https://mdr.nims.go.jp/datasets/c3da1533-2f1a-4ae5-8703-ec1adb6e213e)

## 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:  - [     1.687517940000001,     0.974288936666666,     6.447863489999992 ] # a  - [    -1.687517939999998,     0.974288936666666,     6.447863489999992 ] # b  - [     0.000000000000002,    -1.948577873333334,     6.447863489999992 ] # c  points:  - symbol: O  # 1    coordinates: [  0.776278330000000,  0.776278320000000,  0.776278330000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.223721680000000,  0.223721680000001,  0.223721680000000 ]    mass: 15.999400  - symbol: Rb # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Lu # 4    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 174.966800  reciprocal_lattice: # without 2pi  - [     0.296293146370936,     0.171064927861013,     0.051696710677932 ] # a*  - [    -0.296293146370936,     0.171064927861013,     0.051696710677933 ] # b*  - [     0.000000000000000,    -0.342129855722027,     0.051696710677932 ] # c*unit_cell:  lattice:  - [     3.375035880000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.687517940000000,     2.922866810000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.343590469999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.109611660000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.223721680000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.442944990000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.557055010000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.776278320000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.890388340000000 ]    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: Lu # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 174.966800    reduced_to: 10  - symbol: Lu # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 10  - symbol: Lu # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 174.966800    reduced_to: 10supercell:  lattice:  - [    10.125107640000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.062553820000000,     8.768600429999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.343590469999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.222222223333333,  0.111111110000000,  0.109611660000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.555555556666667,  0.111111110000000,  0.109611660000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.888888890000000,  0.111111110000000,  0.109611660000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.222222223333333,  0.444444443333333,  0.109611660000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.555555556666667,  0.444444443333333,  0.109611660000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.888888890000000,  0.444444443333333,  0.109611660000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.222222223333333,  0.777777776666667,  0.109611660000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.555555556666667,  0.777777776666667,  0.109611660000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.888888890000000,  0.777777776666667,  0.109611660000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.223721680000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.333333333333333,  0.000000000000000,  0.223721680000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 12    coordinates: [  0.666666666666667,  0.000000000000000,  0.223721680000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.333333333333333,  0.223721680000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 14    coordinates: [  0.333333333333333,  0.333333333333333,  0.223721680000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 15    coordinates: [  0.666666666666667,  0.333333333333333,  0.223721680000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.666666666666667,  0.223721680000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.333333333333333,  0.666666666666667,  0.223721680000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 18    coordinates: [  0.666666666666667,  0.666666666666667,  0.223721680000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 19    coordinates: [  0.111111110000000,  0.222222223333333,  0.442944990000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.444444443333333,  0.222222223333333,  0.442944990000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 21    coordinates: [  0.777777776666667,  0.222222223333333,  0.442944990000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 22    coordinates: [  0.111111110000000,  0.555555556666667,  0.442944990000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 23    coordinates: [  0.444444443333333,  0.555555556666667,  0.442944990000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 24    coordinates: [  0.777777776666667,  0.555555556666667,  0.442944990000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 25    coordinates: [  0.111111110000000,  0.888888890000000,  0.442944990000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.444444443333333,  0.888888890000000,  0.442944990000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.777777776666667,  0.888888890000000,  0.442944990000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 28    coordinates: [  0.222222223333333,  0.111111110000000,  0.557055010000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 29    coordinates: [  0.555555556666667,  0.111111110000000,  0.557055010000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 30    coordinates: [  0.888888890000000,  0.111111110000000,  0.557055010000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 31    coordinates: [  0.222222223333333,  0.444444443333333,  0.557055010000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 32    coordinates: [  0.555555556666667,  0.444444443333333,  0.557055010000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 33    coordinates: [  0.888888890000000,  0.444444443333333,  0.557055010000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 34    coordinates: [  0.222222223333333,  0.777777776666667,  0.557055010000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.555555556666667,  0.777777776666667,  0.557055010000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 36    coordinates: [  0.888888890000000,  0.777777776666667,  0.557055010000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.776278320000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.776278320000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.776278320000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.776278320000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.776278320000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.776278320000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.776278320000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.776278320000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.776278320000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 46    coordinates: [  0.111111110000000,  0.222222223333333,  0.890388340000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 47    coordinates: [  0.444444443333333,  0.222222223333333,  0.890388340000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 48    coordinates: [  0.777777776666667,  0.222222223333333,  0.890388340000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 49    coordinates: [  0.111111110000000,  0.555555556666667,  0.890388340000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 50    coordinates: [  0.444444443333333,  0.555555556666667,  0.890388340000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 51    coordinates: [  0.777777776666667,  0.555555556666667,  0.890388340000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 52    coordinates: [  0.111111110000000,  0.888888890000000,  0.890388340000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 53    coordinates: [  0.444444443333333,  0.888888890000000,  0.890388340000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 54    coordinates: [  0.777777776666667,  0.888888890000000,  0.890388340000000 ]    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: Lu # 82    coordinates: [  0.111111110000000,  0.222222223333333,  0.166666670000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 83    coordinates: [  0.444444443333333,  0.222222223333333,  0.166666670000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 84    coordinates: [  0.777777776666667,  0.222222223333333,  0.166666670000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 85    coordinates: [  0.111111110000000,  0.555555556666667,  0.166666670000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 86    coordinates: [  0.444444443333333,  0.555555556666667,  0.166666670000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 87    coordinates: [  0.777777776666667,  0.555555556666667,  0.166666670000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 88    coordinates: [  0.111111110000000,  0.888888890000000,  0.166666670000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 89    coordinates: [  0.444444443333333,  0.888888890000000,  0.166666670000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 90    coordinates: [  0.777777776666667,  0.888888890000000,  0.166666670000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 92    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 93    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 94    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 95    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 96    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 97    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 98    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 99    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 100    coordinates: [  0.222222223333333,  0.111111110000000,  0.833333330000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 101    coordinates: [  0.555555556666667,  0.111111110000000,  0.833333330000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 102    coordinates: [  0.888888890000000,  0.111111110000000,  0.833333330000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 103    coordinates: [  0.222222223333333,  0.444444443333333,  0.833333330000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 104    coordinates: [  0.555555556666667,  0.444444443333333,  0.833333330000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 105    coordinates: [  0.888888890000000,  0.444444443333333,  0.833333330000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 106    coordinates: [  0.222222223333333,  0.777777776666667,  0.833333330000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 107    coordinates: [  0.555555556666667,  0.777777776666667,  0.833333330000000 ]    mass: 174.966800    reduced_to: 82  - symbol: Lu # 108    coordinates: [  0.888888890000000,  0.777777776666667,  0.833333330000000 ]    mass: 174.966800    reduced_to: 82born_effective_charge:- # 1 (O)  - [ -2.584968780000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.584968780000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.131583780000000 ]- # 2 (O)  - [ -2.584968780000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.584968780000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.131583780000000 ]- # 3 (Rb)  - [  1.079523090000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.079523090000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.771676470000000 ]- # 4 (Lu)  - [  4.090414480000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  4.090414480000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  2.491491080000000 ]dielectric_constant:  - [  3.856357990000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.856357990000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.562687860000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0838349600000000, -0.0006924200000000, -0.0006645500000000 ]  - [   0.0112600800000000, -0.0012716000000000,  0.0004422500000000 ]  - [   0.0111885000000000,  0.0012700900000000, -0.0002131200000000 ]  - [   0.0001346500000000, -0.0076933200000000,  0.0007286400000000 ]  - [   0.0001236700000000,  0.0076986800000000, -0.0005019000000000 ]  - [   0.0018246900000000,  0.0000085100000000,  0.0000961200000000 ]  - [   0.0000787200000000, -0.0051150600000000,  0.0010755800000000 ]  - [   0.0018539700000000,  0.0000010300000000,  0.0001026700000000 ]  - [   0.0001480600000000,  0.0051395900000000, -0.0008719000000000 ]  - [   0.0030065600000000,  0.0070066000000000, -0.0098175400000000 ]  - 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