# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/64d478d2-9180-49cc-8070-822a9df3a80c/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 RbErO2 / R-3m (166) / materials id 7477](https://mdr.nims.go.jp/datasets/ca371822-4d2f-4fe1-a72c-5c4ba4f77af8)

## 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:  - [     1.715149843333335,     0.990242226666666,     6.467408163333326 ] # a  - [    -1.715149846666665,     0.990242226666666,     6.467408163333326 ] # b  - [     0.000000003333335,    -1.980484453333334,     6.467408163333326 ] # c  points:  - symbol: O  # 1    coordinates: [  0.224507490000000,  0.224507490000001,  0.224507490000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.775492510000000,  0.775492500000000,  0.775492510000000 ]    mass: 15.999400  - symbol: Rb # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Er # 4    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 167.259000  reciprocal_lattice: # without 2pi  - [     0.291519718500164,     0.168308988108458,     0.051540481892445 ] # a*  - [    -0.291519718500164,     0.168308987127150,     0.051540481892445 ] # b*  - [     0.000000000000000,    -0.336617975235608,     0.051540481892445 ] # c*unit_cell:  lattice:  - [     3.430299690000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.715149850000000,     2.970726680000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.402224489999998 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.224507490000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.108825840000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.557840830000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.442159170000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.891174160000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.775492510000000 ]    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: 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:  - [    10.290899070000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.145449550000000,     8.912180039999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.402224489999998 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.224507490000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.224507490000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.224507490000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.224507490000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.224507490000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.224507490000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.224507490000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.224507490000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.224507490000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.222222223333333,  0.111111110000000,  0.108825840000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.555555556666667,  0.111111110000000,  0.108825840000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 12    coordinates: [  0.888888890000000,  0.111111110000000,  0.108825840000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.222222223333333,  0.444444443333333,  0.108825840000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 14    coordinates: [  0.555555556666667,  0.444444443333333,  0.108825840000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 15    coordinates: [  0.888888890000000,  0.444444443333333,  0.108825840000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 16    coordinates: [  0.222222223333333,  0.777777776666667,  0.108825840000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.555555556666667,  0.777777776666667,  0.108825840000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 18    coordinates: [  0.888888890000000,  0.777777776666667,  0.108825840000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 19    coordinates: [  0.222222223333333,  0.111111110000000,  0.557840830000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.555555556666667,  0.111111110000000,  0.557840830000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 21    coordinates: [  0.888888890000000,  0.111111110000000,  0.557840830000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 22    coordinates: [  0.222222223333333,  0.444444443333333,  0.557840830000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 23    coordinates: [  0.555555556666667,  0.444444443333333,  0.557840830000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 24    coordinates: [  0.888888890000000,  0.444444443333333,  0.557840830000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 25    coordinates: [  0.222222223333333,  0.777777776666667,  0.557840830000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.555555556666667,  0.777777776666667,  0.557840830000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.888888890000000,  0.777777776666667,  0.557840830000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 28    coordinates: [  0.111111110000000,  0.222222223333333,  0.442159170000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 29    coordinates: [  0.444444443333333,  0.222222223333333,  0.442159170000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 30    coordinates: [  0.777777776666667,  0.222222223333333,  0.442159170000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 31    coordinates: [  0.111111110000000,  0.555555556666667,  0.442159170000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 32    coordinates: [  0.444444443333333,  0.555555556666667,  0.442159170000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 33    coordinates: [  0.777777776666667,  0.555555556666667,  0.442159170000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 34    coordinates: [  0.111111110000000,  0.888888890000000,  0.442159170000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.444444443333333,  0.888888890000000,  0.442159170000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 36    coordinates: [  0.777777776666667,  0.888888890000000,  0.442159170000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 37    coordinates: [  0.111111110000000,  0.222222223333333,  0.891174160000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 38    coordinates: [  0.444444443333333,  0.222222223333333,  0.891174160000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 39    coordinates: [  0.777777776666667,  0.222222223333333,  0.891174160000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 40    coordinates: [  0.111111110000000,  0.555555556666667,  0.891174160000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 41    coordinates: [  0.444444443333333,  0.555555556666667,  0.891174160000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 42    coordinates: [  0.777777776666667,  0.555555556666667,  0.891174160000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 43    coordinates: [  0.111111110000000,  0.888888890000000,  0.891174160000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 44    coordinates: [  0.444444443333333,  0.888888890000000,  0.891174160000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 45    coordinates: [  0.777777776666667,  0.888888890000000,  0.891174160000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.775492510000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 47    coordinates: [  0.333333333333333,  0.000000000000000,  0.775492510000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 48    coordinates: [  0.666666666666667,  0.000000000000000,  0.775492510000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.333333333333333,  0.775492510000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 50    coordinates: [  0.333333333333333,  0.333333333333333,  0.775492510000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 51    coordinates: [  0.666666666666667,  0.333333333333333,  0.775492510000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 52    coordinates: [  0.000000000000000,  0.666666666666667,  0.775492510000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 53    coordinates: [  0.333333333333333,  0.666666666666667,  0.775492510000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 54    coordinates: [  0.666666666666667,  0.666666666666667,  0.775492510000000 ]    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: 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)  - [ -2.631280750000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.631280750000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -2.128690540000000 ]- # 2 (O)  - [ -2.631280750000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.631280750000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -2.128690540000000 ]- # 3 (Rb)  - [  1.078556030000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.078556030000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.752497900000000 ]- # 4 (Er)  - [  4.184005460000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  4.184005460000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  2.504883170000000 ]dielectric_constant:  - [  3.912777910000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  3.912777910000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.552197490000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0793574100000000,  0.0006558900000000,  0.0012190600000000 ]  - [   0.0107210400000000,  0.0013758300000000,  0.0002552600000000 ]  - [   0.0106538400000000, -0.0013455700000000,  0.0007615000000000 ]  - [   0.0000172900000000, -0.0048287700000000,  0.0014804300000000 ]  - [  -0.0000326800000000,  0.0047966600000000, -0.0004819000000000 ]  - [   0.0018090100000000, -0.0000008100000000,  0.0004955700000000 ]  - [  -0.0000205200000000, -0.0075462100000000,  0.0012336200000000 ]  - [   0.0018077200000000, -0.0000119600000000,  0.0004943400000000 ]  - [   0.0000078200000000,  0.0075239400000000, -0.0002104200000000 ]  - [   0.0024603600000000,  0.0068743900000000, -0.0093977300000000 ]  - 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