# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/da1908d6-3118-4b97-89df-762ee3302868/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 KErO2 / R-3m (166) / materials id 7959](https://mdr.nims.go.jp/datasets/ef49fc23-77a9-4169-a95f-47f379c8b413)

## 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:  - [     1.701923356666668,     0.982605906666666,     6.187280793333327 ] # a  - [    -1.701923353333332,     0.982605906666666,     6.187280793333327 ] # b  - [    -0.000000003333331,    -1.965211813333335,     6.187280793333327 ] # c  points:  - symbol: O  # 1    coordinates: [  0.227680040000000,  0.227680040000001,  0.227680040000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.772319960000000,  0.772319950000000,  0.772319960000000 ]    mass: 15.999400  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: Er # 4    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 167.259000  reciprocal_lattice: # without 2pi  - [     0.293785262732939,     0.169617000107820,     0.053873962483244 ] # a*  - [    -0.293785262732939,     0.169617001104439,     0.053873962483244 ] # b*  - [     0.000000000000000,    -0.339234001212259,     0.053873962483244 ] # c*unit_cell:  lattice:  - [     3.403846710000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.701923350000000,     2.947817720000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.561842380000002 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.227680040000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.105653290000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.561013380000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.438986620000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.894346710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.772319960000000 ]    mass: 15.999400    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 39.098300    reduced_to: 7  - symbol: Er # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 167.259000    reduced_to: 10  - symbol: Er # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 10  - symbol: Er # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 167.259000    reduced_to: 10supercell:  lattice:  - [    10.211540129999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.105770050000000,     8.843453160000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.561842380000002 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.227680040000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.227680040000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.227680040000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.227680040000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.227680040000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.227680040000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.227680040000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.227680040000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.227680040000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.222222223333333,  0.111111110000000,  0.105653290000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.555555556666667,  0.111111110000000,  0.105653290000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 12    coordinates: [  0.888888890000000,  0.111111110000000,  0.105653290000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.222222223333333,  0.444444443333333,  0.105653290000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 14    coordinates: [  0.555555556666667,  0.444444443333333,  0.105653290000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 15    coordinates: [  0.888888890000000,  0.444444443333333,  0.105653290000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 16    coordinates: [  0.222222223333333,  0.777777776666667,  0.105653290000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.555555556666667,  0.777777776666667,  0.105653290000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 18    coordinates: [  0.888888890000000,  0.777777776666667,  0.105653290000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 19    coordinates: [  0.222222223333333,  0.111111110000000,  0.561013380000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.555555556666667,  0.111111110000000,  0.561013380000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 21    coordinates: [  0.888888890000000,  0.111111110000000,  0.561013380000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 22    coordinates: [  0.222222223333333,  0.444444443333333,  0.561013380000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 23    coordinates: [  0.555555556666667,  0.444444443333333,  0.561013380000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 24    coordinates: [  0.888888890000000,  0.444444443333333,  0.561013380000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 25    coordinates: [  0.222222223333333,  0.777777776666667,  0.561013380000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.555555556666667,  0.777777776666667,  0.561013380000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.888888890000000,  0.777777776666667,  0.561013380000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 28    coordinates: [  0.111111110000000,  0.222222223333333,  0.438986620000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 29    coordinates: [  0.444444443333333,  0.222222223333333,  0.438986620000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 30    coordinates: [  0.777777776666667,  0.222222223333333,  0.438986620000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 31    coordinates: [  0.111111110000000,  0.555555556666667,  0.438986620000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 32    coordinates: [  0.444444443333333,  0.555555556666667,  0.438986620000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 33    coordinates: [  0.777777776666667,  0.555555556666667,  0.438986620000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 34    coordinates: [  0.111111110000000,  0.888888890000000,  0.438986620000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.444444443333333,  0.888888890000000,  0.438986620000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 36    coordinates: [  0.777777776666667,  0.888888890000000,  0.438986620000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 37    coordinates: [  0.111111110000000,  0.222222223333333,  0.894346710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 38    coordinates: [  0.444444443333333,  0.222222223333333,  0.894346710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 39    coordinates: [  0.777777776666667,  0.222222223333333,  0.894346710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 40    coordinates: [  0.111111110000000,  0.555555556666667,  0.894346710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 41    coordinates: [  0.444444443333333,  0.555555556666667,  0.894346710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 42    coordinates: [  0.777777776666667,  0.555555556666667,  0.894346710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 43    coordinates: [  0.111111110000000,  0.888888890000000,  0.894346710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 44    coordinates: [  0.444444443333333,  0.888888890000000,  0.894346710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 45    coordinates: [  0.777777776666667,  0.888888890000000,  0.894346710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.772319960000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 47    coordinates: [  0.333333333333333,  0.000000000000000,  0.772319960000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 48    coordinates: [  0.666666666666667,  0.000000000000000,  0.772319960000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.333333333333333,  0.772319960000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 50    coordinates: [  0.333333333333333,  0.333333333333333,  0.772319960000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 51    coordinates: [  0.666666666666667,  0.333333333333333,  0.772319960000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 52    coordinates: [  0.000000000000000,  0.666666666666667,  0.772319960000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 53    coordinates: [  0.333333333333333,  0.666666666666667,  0.772319960000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 54    coordinates: [  0.666666666666667,  0.666666666666667,  0.772319960000000 ]    mass: 15.999400    reduced_to: 10  - symbol: K  # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 64    coordinates: [  0.222222223333333,  0.111111110000000,  0.333333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 65    coordinates: [  0.555555556666667,  0.111111110000000,  0.333333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 66    coordinates: [  0.888888890000000,  0.111111110000000,  0.333333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 67    coordinates: [  0.222222223333333,  0.444444443333333,  0.333333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 68    coordinates: [  0.555555556666667,  0.444444443333333,  0.333333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 69    coordinates: [  0.888888890000000,  0.444444443333333,  0.333333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 70    coordinates: [  0.222222223333333,  0.777777776666667,  0.333333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 71    coordinates: [  0.555555556666667,  0.777777776666667,  0.333333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 72    coordinates: [  0.888888890000000,  0.777777776666667,  0.333333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 73    coordinates: [  0.111111110000000,  0.222222223333333,  0.666666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 74    coordinates: [  0.444444443333333,  0.222222223333333,  0.666666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 75    coordinates: [  0.777777776666667,  0.222222223333333,  0.666666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 76    coordinates: [  0.111111110000000,  0.555555556666667,  0.666666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 77    coordinates: [  0.444444443333333,  0.555555556666667,  0.666666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 78    coordinates: [  0.777777776666667,  0.555555556666667,  0.666666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 79    coordinates: [  0.111111110000000,  0.888888890000000,  0.666666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 80    coordinates: [  0.444444443333333,  0.888888890000000,  0.666666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 81    coordinates: [  0.777777776666667,  0.888888890000000,  0.666666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: Er # 82    coordinates: [  0.111111110000000,  0.222222223333333,  0.166666670000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 83    coordinates: [  0.444444443333333,  0.222222223333333,  0.166666670000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 84    coordinates: [  0.777777776666667,  0.222222223333333,  0.166666670000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 85    coordinates: [  0.111111110000000,  0.555555556666667,  0.166666670000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 86    coordinates: [  0.444444443333333,  0.555555556666667,  0.166666670000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 87    coordinates: [  0.777777776666667,  0.555555556666667,  0.166666670000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 88    coordinates: [  0.111111110000000,  0.888888890000000,  0.166666670000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 89    coordinates: [  0.444444443333333,  0.888888890000000,  0.166666670000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 90    coordinates: [  0.777777776666667,  0.888888890000000,  0.166666670000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 92    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 93    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 94    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 95    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 96    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 97    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 98    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 99    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 100    coordinates: [  0.222222223333333,  0.111111110000000,  0.833333330000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 101    coordinates: [  0.555555556666667,  0.111111110000000,  0.833333330000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 102    coordinates: [  0.888888890000000,  0.111111110000000,  0.833333330000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 103    coordinates: [  0.222222223333333,  0.444444443333333,  0.833333330000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 104    coordinates: [  0.555555556666667,  0.444444443333333,  0.833333330000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 105    coordinates: [  0.888888890000000,  0.444444443333333,  0.833333330000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 106    coordinates: [  0.222222223333333,  0.777777776666667,  0.833333330000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 107    coordinates: [  0.555555556666667,  0.777777776666667,  0.833333330000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 108    coordinates: [  0.888888890000000,  0.777777776666667,  0.833333330000000 ]    mass: 167.259000    reduced_to: 82born_effective_charge:- # 1 (O)  - [ -2.604955890000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.604955890000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -1.952068410000000 ]- # 2 (O)  - [ -2.604955890000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.604955890000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -1.952068410000000 ]- # 3 (K)  - [  1.037822160000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  1.037822160000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.579199420000000 ]- # 4 (Er)  - [  4.172089630000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  4.172089630000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  2.324937400000000 ]dielectric_constant:  - [  3.805837940000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.805837940000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.267629440000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0832723400000000,  0.0006745300000000,  0.0005118300000000 ]  - [   0.0112612700000000,  0.0014046300000000, -0.0008233500000000 ]  - [   0.0111541100000000, -0.0013728100000000,  0.0003856900000000 ]  - [   0.0000271300000000, -0.0050798200000000,  0.0008978900000000 ]  - [  -0.0000042500000000,  0.0050827200000000, -0.0013458800000000 ]  - [   0.0018797800000000, -0.0000071000000000, -0.0002244700000000 ]  - [   0.0000080300000000, -0.0078772700000000,  0.0003054700000000 ]  - [   0.0018881400000000, -0.0000144500000000, -0.0002237700000000 ]  - [   0.0000062700000000,  0.0078242100000000, -0.0007330800000000 ]  - [   0.0021684800000000,  0.0067972500000000, -0.0082828200000000 ]  - 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