# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c33345ae-1efb-4ffa-82ac-c3c803d949d7/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 LaCuO2 / R-3m (166) / materials id 20072](https://mdr.nims.go.jp/datasets/7cea414d-8429-457e-a152-f6ede07e6176)

## 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:  - [     1.907298110000001,     1.101179079999999,     5.592510149999995 ] # a  - [    -1.907298109999998,     1.101179079999999,     5.592510149999995 ] # b  - [     0.000000000000002,    -2.202358160000001,     5.592510149999995 ] # c  points:  - symbol: O  # 1    coordinates: [  0.893227230000000,  0.893227220000001,  0.893227230000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.106772780000000,  0.106772780000000,  0.106772780000000 ]    mass: 15.999400  - symbol: Cu # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 63.546000  - symbol: La # 4    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 138.905470  reciprocal_lattice: # without 2pi  - [     0.262150943986412,     0.151352917698606,     0.059603527645512 ] # a*  - [    -0.262150943986412,     0.151352917698606,     0.059603527645512 ] # b*  - [     0.000000000000000,    -0.302705835397212,     0.059603527645512 ] # c*unit_cell:  lattice:  - [     3.814596220000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.907298110000000,     3.303537240000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.777530450000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.226560560000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.106772780000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.559893890000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.440106110000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.893227220000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.773439440000000 ]    mass: 15.999400    reduced_to: 2  - symbol: Cu # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 7  - symbol: Cu # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 63.546000    reduced_to: 7  - symbol: Cu # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 63.546000    reduced_to: 7  - symbol: La # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 138.905470    reduced_to: 10supercell:  lattice:  - [    11.443788659999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.721894330000000,     9.910611719999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.777530450000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.222222223333333,  0.111111110000000,  0.226560560000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.555555556666667,  0.111111110000000,  0.226560560000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.888888890000000,  0.111111110000000,  0.226560560000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.222222223333333,  0.444444443333333,  0.226560560000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.555555556666667,  0.444444443333333,  0.226560560000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.888888890000000,  0.444444443333333,  0.226560560000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.222222223333333,  0.777777776666667,  0.226560560000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.555555556666667,  0.777777776666667,  0.226560560000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.888888890000000,  0.777777776666667,  0.226560560000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.106772780000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.333333333333333,  0.000000000000000,  0.106772780000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 12    coordinates: [  0.666666666666667,  0.000000000000000,  0.106772780000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.333333333333333,  0.106772780000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 14    coordinates: [  0.333333333333333,  0.333333333333333,  0.106772780000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 15    coordinates: [  0.666666666666667,  0.333333333333333,  0.106772780000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.666666666666667,  0.106772780000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.333333333333333,  0.666666666666667,  0.106772780000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 18    coordinates: [  0.666666666666667,  0.666666666666667,  0.106772780000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 19    coordinates: [  0.111111110000000,  0.222222223333333,  0.559893890000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.444444443333333,  0.222222223333333,  0.559893890000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 21    coordinates: [  0.777777776666667,  0.222222223333333,  0.559893890000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 22    coordinates: [  0.111111110000000,  0.555555556666667,  0.559893890000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 23    coordinates: [  0.444444443333333,  0.555555556666667,  0.559893890000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 24    coordinates: [  0.777777776666667,  0.555555556666667,  0.559893890000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 25    coordinates: [  0.111111110000000,  0.888888890000000,  0.559893890000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.444444443333333,  0.888888890000000,  0.559893890000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.777777776666667,  0.888888890000000,  0.559893890000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 28    coordinates: [  0.222222223333333,  0.111111110000000,  0.440106110000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 29    coordinates: [  0.555555556666667,  0.111111110000000,  0.440106110000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 30    coordinates: [  0.888888890000000,  0.111111110000000,  0.440106110000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 31    coordinates: [  0.222222223333333,  0.444444443333333,  0.440106110000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 32    coordinates: [  0.555555556666667,  0.444444443333333,  0.440106110000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 33    coordinates: [  0.888888890000000,  0.444444443333333,  0.440106110000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 34    coordinates: [  0.222222223333333,  0.777777776666667,  0.440106110000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.555555556666667,  0.777777776666667,  0.440106110000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 36    coordinates: [  0.888888890000000,  0.777777776666667,  0.440106110000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.893227220000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.893227220000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.893227220000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.893227220000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.893227220000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.893227220000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.893227220000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.893227220000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.893227220000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 46    coordinates: [  0.111111110000000,  0.222222223333333,  0.773439440000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 47    coordinates: [  0.444444443333333,  0.222222223333333,  0.773439440000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 48    coordinates: [  0.777777776666667,  0.222222223333333,  0.773439440000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 49    coordinates: [  0.111111110000000,  0.555555556666667,  0.773439440000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 50    coordinates: [  0.444444443333333,  0.555555556666667,  0.773439440000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 51    coordinates: [  0.777777776666667,  0.555555556666667,  0.773439440000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 52    coordinates: [  0.111111110000000,  0.888888890000000,  0.773439440000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 53    coordinates: [  0.444444443333333,  0.888888890000000,  0.773439440000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 54    coordinates: [  0.777777776666667,  0.888888890000000,  0.773439440000000 ]    mass: 15.999400    reduced_to: 10  - symbol: Cu # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 55  - symbol: Cu # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 55  - symbol: Cu # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 55  - symbol: Cu # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 63.546000    reduced_to: 55  - symbol: Cu # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 63.546000    reduced_to: 55  - symbol: Cu # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 63.546000    reduced_to: 55  - symbol: Cu # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 63.546000    reduced_to: 55  - symbol: Cu # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 63.546000    reduced_to: 55  - symbol: Cu # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 63.546000    reduced_to: 55  - symbol: Cu # 64    coordinates: [  0.222222223333333,  0.111111110000000,  0.333333330000000 ]    mass: 63.546000    reduced_to: 55  - symbol: Cu # 65    coordinates: [  0.555555556666667,  0.111111110000000,  0.333333330000000 ]    mass: 63.546000    reduced_to: 55  - symbol: Cu # 66    coordinates: [  0.888888890000000,  0.111111110000000,  0.333333330000000 ]    mass: 63.546000    reduced_to: 55  - symbol: Cu # 67    coordinates: [  0.222222223333333,  0.444444443333333,  0.333333330000000 ]    mass: 63.546000    reduced_to: 55  - symbol: Cu # 68    coordinates: [  0.555555556666667,  0.444444443333333,  0.333333330000000 ]    mass: 63.546000    reduced_to: 55  - symbol: Cu # 69    coordinates: [  0.888888890000000,  0.444444443333333,  0.333333330000000 ]    mass: 63.546000    reduced_to: 55  - symbol: Cu # 70    coordinates: [  0.222222223333333,  0.777777776666667,  0.333333330000000 ]    mass: 63.546000    reduced_to: 55  - symbol: Cu # 71    coordinates: [  0.555555556666667,  0.777777776666667,  0.333333330000000 ]    mass: 63.546000    reduced_to: 55  - symbol: Cu # 72    coordinates: [  0.888888890000000,  0.777777776666667,  0.333333330000000 ]    mass: 63.546000    reduced_to: 55  - symbol: Cu # 73    coordinates: [  0.111111110000000,  0.222222223333333,  0.666666670000000 ]    mass: 63.546000    reduced_to: 55  - symbol: Cu # 74    coordinates: [  0.444444443333333,  0.222222223333333,  0.666666670000000 ]    mass: 63.546000    reduced_to: 55  - symbol: Cu # 75    coordinates: [  0.777777776666667,  0.222222223333333,  0.666666670000000 ]    mass: 63.546000    reduced_to: 55  - symbol: Cu # 76    coordinates: [  0.111111110000000,  0.555555556666667,  0.666666670000000 ]    mass: 63.546000    reduced_to: 55  - symbol: Cu # 77    coordinates: [  0.444444443333333,  0.555555556666667,  0.666666670000000 ]    mass: 63.546000    reduced_to: 55  - symbol: Cu # 78    coordinates: [  0.777777776666667,  0.555555556666667,  0.666666670000000 ]    mass: 63.546000    reduced_to: 55  - symbol: Cu # 79    coordinates: [  0.111111110000000,  0.888888890000000,  0.666666670000000 ]    mass: 63.546000    reduced_to: 55  - symbol: Cu # 80    coordinates: [  0.444444443333333,  0.888888890000000,  0.666666670000000 ]    mass: 63.546000    reduced_to: 55  - symbol: Cu # 81    coordinates: [  0.777777776666667,  0.888888890000000,  0.666666670000000 ]    mass: 63.546000    reduced_to: 55  - symbol: La # 82    coordinates: [  0.111111110000000,  0.222222223333333,  0.166666670000000 ]    mass: 138.905470    reduced_to: 82  - symbol: La # 83    coordinates: [  0.444444443333333,  0.222222223333333,  0.166666670000000 ]    mass: 138.905470    reduced_to: 82  - symbol: La # 84    coordinates: [  0.777777776666667,  0.222222223333333,  0.166666670000000 ]    mass: 138.905470    reduced_to: 82  - symbol: La # 85    coordinates: [  0.111111110000000,  0.555555556666667,  0.166666670000000 ]    mass: 138.905470    reduced_to: 82  - symbol: La # 86    coordinates: [  0.444444443333333,  0.555555556666667,  0.166666670000000 ]    mass: 138.905470    reduced_to: 82  - symbol: La # 87    coordinates: [  0.777777776666667,  0.555555556666667,  0.166666670000000 ]    mass: 138.905470    reduced_to: 82  - symbol: La # 88    coordinates: [  0.111111110000000,  0.888888890000000,  0.166666670000000 ]    mass: 138.905470    reduced_to: 82  - symbol: La # 89    coordinates: [  0.444444443333333,  0.888888890000000,  0.166666670000000 ]    mass: 138.905470    reduced_to: 82  - symbol: La # 90    coordinates: [  0.777777776666667,  0.888888890000000,  0.166666670000000 ]    mass: 138.905470    reduced_to: 82  - symbol: La # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 82  - symbol: La # 92    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 82  - symbol: La # 93    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 82  - symbol: La # 94    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 138.905470    reduced_to: 82  - symbol: La # 95    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 138.905470    reduced_to: 82  - symbol: La # 96    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 138.905470    reduced_to: 82  - symbol: La # 97    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 138.905470    reduced_to: 82  - symbol: La # 98    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 138.905470    reduced_to: 82  - symbol: La # 99    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 138.905470    reduced_to: 82  - symbol: La # 100    coordinates: [  0.222222223333333,  0.111111110000000,  0.833333330000000 ]    mass: 138.905470    reduced_to: 82  - symbol: La # 101    coordinates: [  0.555555556666667,  0.111111110000000,  0.833333330000000 ]    mass: 138.905470    reduced_to: 82  - symbol: La # 102    coordinates: [  0.888888890000000,  0.111111110000000,  0.833333330000000 ]    mass: 138.905470    reduced_to: 82  - symbol: La # 103    coordinates: [  0.222222223333333,  0.444444443333333,  0.833333330000000 ]    mass: 138.905470    reduced_to: 82  - symbol: La # 104    coordinates: [  0.555555556666667,  0.444444443333333,  0.833333330000000 ]    mass: 138.905470    reduced_to: 82  - symbol: La # 105    coordinates: [  0.888888890000000,  0.444444443333333,  0.833333330000000 ]    mass: 138.905470    reduced_to: 82  - symbol: La # 106    coordinates: [  0.222222223333333,  0.777777776666667,  0.833333330000000 ]    mass: 138.905470    reduced_to: 82  - symbol: La # 107    coordinates: [  0.555555556666667,  0.777777776666667,  0.833333330000000 ]    mass: 138.905470    reduced_to: 82  - symbol: La # 108    coordinates: [  0.888888890000000,  0.777777776666667,  0.833333330000000 ]    mass: 138.905470    reduced_to: 82born_effective_charge:- # 1 (O)  - [ -2.147784860000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.147784860000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -2.336779320000000 ]- # 2 (O)  - [ -2.147784860000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.147784860000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -2.336779320000000 ]- # 3 (Cu)  - [ -0.325536980000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.325536980000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.327624590000000 ]- # 4 (La)  - [  4.621106700000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.621106700000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  3.345934050000000 ]dielectric_constant:  - [  5.129380980000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.129380980000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.586644650000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0598848100000000, -0.0005343000000000,  0.0010289100000000 ]  - [   0.0058555800000000, -0.0018708200000000,  0.0015874000000000 ]  - [   0.0057924100000000,  0.0018429800000000, -0.0015690500000000 ]  - [  -0.0003234100000000, -0.0053817100000000, -0.0016362500000000 ]  - [  -0.0003254300000000,  0.0054316200000000,  0.0016691000000000 ]  - [   0.0009935200000000,  0.0000074400000000,  0.0000009100000000 ]  - [  -0.0003434700000000, -0.0016857400000000, -0.0000698200000000 ]  - [   0.0009948400000000,  0.0000015300000000, -0.0000031900000000 ]  - [  -0.0003063700000000,  0.0016983900000000,  0.0000690800000000 ]  - [   0.0014208200000000,  0.0066699100000000,  0.0065494100000000 ]  - 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