# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2ade2306-7088-4ac6-916f-3b6835947730/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 KScO2 / R-3m (166) / materials id 8188](https://mdr.nims.go.jp/datasets/f7a6ec7e-24f5-495d-a98b-9b9b30d08db8)

## 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:  - [     1.607408570000001,     0.928037773333332,     6.113467073333327 ] # a  - [    -1.607408569999998,     0.928037773333332,     6.113467073333327 ] # b  - [     0.000000000000002,    -1.856075546666667,     6.113467073333327 ] # c  points:  - symbol: O  # 1    coordinates: [  0.774438670000000,  0.774438660000000,  0.774438670000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.225561330000000,  0.225561330000001,  0.225561330000000 ]    mass: 15.999400  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: Sc # 4    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 44.955912  reciprocal_lattice: # without 2pi  - [     0.311059682853377,     0.179590391098018,     0.054524434226091 ] # a*  - [    -0.311059682853377,     0.179590391098017,     0.054524434226091 ] # b*  - [    -0.000000000000000,    -0.359180782196035,     0.054524434226091 ] # c*unit_cell:  lattice:  - [     3.214817140000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.607408570000000,     2.784113320000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.340401220000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.107772000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.225561330000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.441105340000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.558894660000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.774438670000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.892228000000000 ]    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: Sc # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 10  - symbol: Sc # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 10  - symbol: Sc # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 10supercell:  lattice:  - [     9.644451419999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.822225710000000,     8.352339960000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.340401220000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.222222223333333,  0.111111110000000,  0.107772000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.555555556666667,  0.111111110000000,  0.107772000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.888888890000000,  0.111111110000000,  0.107772000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.222222223333333,  0.444444443333333,  0.107772000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.555555556666667,  0.444444443333333,  0.107772000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.888888890000000,  0.444444443333333,  0.107772000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.222222223333333,  0.777777776666667,  0.107772000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.555555556666667,  0.777777776666667,  0.107772000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.888888890000000,  0.777777776666667,  0.107772000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.225561330000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.333333333333333,  0.000000000000000,  0.225561330000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 12    coordinates: [  0.666666666666667,  0.000000000000000,  0.225561330000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.333333333333333,  0.225561330000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 14    coordinates: [  0.333333333333333,  0.333333333333333,  0.225561330000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 15    coordinates: [  0.666666666666667,  0.333333333333333,  0.225561330000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.666666666666667,  0.225561330000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.333333333333333,  0.666666666666667,  0.225561330000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 18    coordinates: [  0.666666666666667,  0.666666666666667,  0.225561330000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 19    coordinates: [  0.111111110000000,  0.222222223333333,  0.441105340000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.444444443333333,  0.222222223333333,  0.441105340000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 21    coordinates: [  0.777777776666667,  0.222222223333333,  0.441105340000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 22    coordinates: [  0.111111110000000,  0.555555556666667,  0.441105340000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 23    coordinates: [  0.444444443333333,  0.555555556666667,  0.441105340000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 24    coordinates: [  0.777777776666667,  0.555555556666667,  0.441105340000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 25    coordinates: [  0.111111110000000,  0.888888890000000,  0.441105340000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.444444443333333,  0.888888890000000,  0.441105340000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.777777776666667,  0.888888890000000,  0.441105340000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 28    coordinates: [  0.222222223333333,  0.111111110000000,  0.558894660000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 29    coordinates: [  0.555555556666667,  0.111111110000000,  0.558894660000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 30    coordinates: [  0.888888890000000,  0.111111110000000,  0.558894660000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 31    coordinates: [  0.222222223333333,  0.444444443333333,  0.558894660000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 32    coordinates: [  0.555555556666667,  0.444444443333333,  0.558894660000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 33    coordinates: [  0.888888890000000,  0.444444443333333,  0.558894660000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 34    coordinates: [  0.222222223333333,  0.777777776666667,  0.558894660000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.555555556666667,  0.777777776666667,  0.558894660000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 36    coordinates: [  0.888888890000000,  0.777777776666667,  0.558894660000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.774438670000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.774438670000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.774438670000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.774438670000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.774438670000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.774438670000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.774438670000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.774438670000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.774438670000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 46    coordinates: [  0.111111110000000,  0.222222223333333,  0.892228000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 47    coordinates: [  0.444444443333333,  0.222222223333333,  0.892228000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 48    coordinates: [  0.777777776666667,  0.222222223333333,  0.892228000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 49    coordinates: [  0.111111110000000,  0.555555556666667,  0.892228000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 50    coordinates: [  0.444444443333333,  0.555555556666667,  0.892228000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 51    coordinates: [  0.777777776666667,  0.555555556666667,  0.892228000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 52    coordinates: [  0.111111110000000,  0.888888890000000,  0.892228000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 53    coordinates: [  0.444444443333333,  0.888888890000000,  0.892228000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 54    coordinates: [  0.777777776666667,  0.888888890000000,  0.892228000000000 ]    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: Sc # 82    coordinates: [  0.111111110000000,  0.222222223333333,  0.166666670000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 83    coordinates: [  0.444444443333333,  0.222222223333333,  0.166666670000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 84    coordinates: [  0.777777776666667,  0.222222223333333,  0.166666670000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 85    coordinates: [  0.111111110000000,  0.555555556666667,  0.166666670000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 86    coordinates: [  0.444444443333333,  0.555555556666667,  0.166666670000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 87    coordinates: [  0.777777776666667,  0.555555556666667,  0.166666670000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 88    coordinates: [  0.111111110000000,  0.888888890000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 89    coordinates: [  0.444444443333333,  0.888888890000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 90    coordinates: [  0.777777776666667,  0.888888890000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 92    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 93    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 94    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 95    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 96    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 97    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 98    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 99    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 100    coordinates: [  0.222222223333333,  0.111111110000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 101    coordinates: [  0.555555556666667,  0.111111110000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 102    coordinates: [  0.888888890000000,  0.111111110000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 103    coordinates: [  0.222222223333333,  0.444444443333333,  0.833333330000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 104    coordinates: [  0.555555556666667,  0.444444443333333,  0.833333330000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 105    coordinates: [  0.888888890000000,  0.444444443333333,  0.833333330000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 106    coordinates: [  0.222222223333333,  0.777777776666667,  0.833333330000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 107    coordinates: [  0.555555556666667,  0.777777776666667,  0.833333330000000 ]    mass: 44.955912    reduced_to: 82  - symbol: Sc # 108    coordinates: [  0.888888890000000,  0.777777776666667,  0.833333330000000 ]    mass: 44.955912    reduced_to: 82born_effective_charge:- # 1 (O)  - [ -2.657712010000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.657712010000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -1.934000170000000 ]- # 2 (O)  - [ -2.657712010000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.657712010000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -1.934000170000000 ]- # 3 (K)  - [  1.037290500000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  1.037290500000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.724131500000000 ]- # 4 (Sc)  - [  4.278133520000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.278133520000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  2.143868850000000 ]dielectric_constant:  - [  4.166261750000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.166261750000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.458711540000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0875576000000000, -0.0005997300000000, -0.0003646300000000 ]  - [   0.0138021500000000, -0.0016165200000000,  0.0012424400000000 ]  - [   0.0136677200000000,  0.0015827400000000, -0.0005812500000000 ]  - [   0.0004100100000000, -0.0092733500000000,  0.0005295300000000 ]  - [   0.0003902000000000,  0.0093233700000000,  0.0001130300000000 ]  - [   0.0020604800000000,  0.0000146700000000,  0.0003321200000000 ]  - [   0.0003698700000000, -0.0060883300000000,  0.0014493000000000 ]  - [   0.0020620400000000, -0.0000034000000000,  0.0003341800000000 ]  - [   0.0004291200000000,  0.0061072000000000, -0.0007871700000000 ]  - [   0.0036474800000000,  0.0079864000000000, -0.0114639700000000 ]  - 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