# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/85fe27f5-df5f-44c3-96bb-99ef7f049acb/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 ScAgO2 / R-3m (166) / materials id 973185](https://mdr.nims.go.jp/datasets/f46f2187-9ac1-4c52-bdab-c1695de691bd)

## 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:  - [     1.596909383333335,     0.921976063333332,     6.144510049999993 ] # a  - [    -1.596909386666665,     0.921976063333332,     6.144510049999993 ] # b  - [     0.000000003333335,    -1.843952126666667,     6.144510049999993 ] # c  points:  - symbol: Sc # 1    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 44.955912  - symbol: Ag # 2    coordinates: [  1.000000000000000,  0.999999990000001,  0.000000000000000 ]    mass: 107.868200  - symbol: O  # 3    coordinates: [  0.888682640000000,  0.888682650000002,  0.888682640000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.111317360000000,  0.111317350000001,  0.111317360000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.313104804002389,     0.180771143435045,     0.054248968692521 ] # a*  - [    -0.313104804002389,     0.180771142303039,     0.054248968692522 ] # b*  - [    -0.000000000000000,    -0.361542285738084,     0.054248968692521 ] # c*unit_cell:  lattice:  - [     3.193818770000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.596909390000000,     2.765928190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.433530149999999 ] # c  points:  - symbol: Sc # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Ag # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 107.868200    reduced_to: 4  - symbol: Ag # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 107.868200    reduced_to: 4  - symbol: Ag # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 4  - symbol: O  # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.555349310000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.444650690000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.888682640000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.777984020000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.222015980000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.111317360000000 ]    mass: 15.999400    reduced_to: 8supercell:  lattice:  - [     9.581456310000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.790728170000000,     8.297784569999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.433530149999999 ] # c  points:  - symbol: Sc # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 10    coordinates: [  0.222222223333333,  0.111111110000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 11    coordinates: [  0.555555556666667,  0.111111110000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 12    coordinates: [  0.888888890000000,  0.111111110000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 13    coordinates: [  0.222222223333333,  0.444444443333333,  0.833333330000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 14    coordinates: [  0.555555556666667,  0.444444443333333,  0.833333330000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 15    coordinates: [  0.888888890000000,  0.444444443333333,  0.833333330000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 16    coordinates: [  0.222222223333333,  0.777777776666667,  0.833333330000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 17    coordinates: [  0.555555556666667,  0.777777776666667,  0.833333330000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 18    coordinates: [  0.888888890000000,  0.777777776666667,  0.833333330000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 19    coordinates: [  0.111111110000000,  0.222222223333333,  0.166666670000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 20    coordinates: [  0.444444443333333,  0.222222223333333,  0.166666670000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 21    coordinates: [  0.777777776666667,  0.222222223333333,  0.166666670000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 22    coordinates: [  0.111111110000000,  0.555555556666667,  0.166666670000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 23    coordinates: [  0.444444443333333,  0.555555556666667,  0.166666670000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 24    coordinates: [  0.777777776666667,  0.555555556666667,  0.166666670000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 25    coordinates: [  0.111111110000000,  0.888888890000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 26    coordinates: [  0.444444443333333,  0.888888890000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 27    coordinates: [  0.777777776666667,  0.888888890000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Ag # 28    coordinates: [  0.222222223333333,  0.111111110000000,  0.333333330000000 ]    mass: 107.868200    reduced_to: 28  - symbol: Ag # 29    coordinates: [  0.555555556666667,  0.111111110000000,  0.333333330000000 ]    mass: 107.868200    reduced_to: 28  - symbol: Ag # 30    coordinates: [  0.888888890000000,  0.111111110000000,  0.333333330000000 ]    mass: 107.868200    reduced_to: 28  - symbol: Ag # 31    coordinates: [  0.222222223333333,  0.444444443333333,  0.333333330000000 ]    mass: 107.868200    reduced_to: 28  - symbol: Ag # 32    coordinates: [  0.555555556666667,  0.444444443333333,  0.333333330000000 ]    mass: 107.868200    reduced_to: 28  - symbol: Ag # 33    coordinates: [  0.888888890000000,  0.444444443333333,  0.333333330000000 ]    mass: 107.868200    reduced_to: 28  - symbol: Ag # 34    coordinates: [  0.222222223333333,  0.777777776666667,  0.333333330000000 ]    mass: 107.868200    reduced_to: 28  - symbol: Ag # 35    coordinates: [  0.555555556666667,  0.777777776666667,  0.333333330000000 ]    mass: 107.868200    reduced_to: 28  - symbol: Ag # 36    coordinates: [  0.888888890000000,  0.777777776666667,  0.333333330000000 ]    mass: 107.868200    reduced_to: 28  - symbol: Ag # 37    coordinates: [  0.111111110000000,  0.222222223333333,  0.666666670000000 ]    mass: 107.868200    reduced_to: 28  - symbol: Ag # 38    coordinates: [  0.444444443333333,  0.222222223333333,  0.666666670000000 ]    mass: 107.868200    reduced_to: 28  - symbol: Ag # 39    coordinates: [  0.777777776666667,  0.222222223333333,  0.666666670000000 ]    mass: 107.868200    reduced_to: 28  - symbol: Ag # 40    coordinates: [  0.111111110000000,  0.555555556666667,  0.666666670000000 ]    mass: 107.868200    reduced_to: 28  - symbol: Ag # 41    coordinates: [  0.444444443333333,  0.555555556666667,  0.666666670000000 ]    mass: 107.868200    reduced_to: 28  - symbol: Ag # 42    coordinates: [  0.777777776666667,  0.555555556666667,  0.666666670000000 ]    mass: 107.868200    reduced_to: 28  - symbol: Ag # 43    coordinates: [  0.111111110000000,  0.888888890000000,  0.666666670000000 ]    mass: 107.868200    reduced_to: 28  - symbol: Ag # 44    coordinates: [  0.444444443333333,  0.888888890000000,  0.666666670000000 ]    mass: 107.868200    reduced_to: 28  - symbol: Ag # 45    coordinates: [  0.777777776666667,  0.888888890000000,  0.666666670000000 ]    mass: 107.868200    reduced_to: 28  - symbol: Ag # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 28  - symbol: Ag # 47    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 28  - symbol: Ag # 48    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 28  - symbol: Ag # 49    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 107.868200    reduced_to: 28  - symbol: Ag # 50    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 107.868200    reduced_to: 28  - symbol: Ag # 51    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 107.868200    reduced_to: 28  - symbol: Ag # 52    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 107.868200    reduced_to: 28  - symbol: Ag # 53    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 107.868200    reduced_to: 28  - symbol: Ag # 54    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 107.868200    reduced_to: 28  - symbol: O  # 55    coordinates: [  0.111111110000000,  0.222222223333333,  0.555349310000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.444444443333333,  0.222222223333333,  0.555349310000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.777777776666667,  0.222222223333333,  0.555349310000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.111111110000000,  0.555555556666667,  0.555349310000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 59    coordinates: [  0.444444443333333,  0.555555556666667,  0.555349310000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 60    coordinates: [  0.777777776666667,  0.555555556666667,  0.555349310000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 61    coordinates: [  0.111111110000000,  0.888888890000000,  0.555349310000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 62    coordinates: [  0.444444443333333,  0.888888890000000,  0.555349310000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 63    coordinates: [  0.777777776666667,  0.888888890000000,  0.555349310000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 64    coordinates: [  0.222222223333333,  0.111111110000000,  0.444650690000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.555555556666667,  0.111111110000000,  0.444650690000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 66    coordinates: [  0.888888890000000,  0.111111110000000,  0.444650690000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 67    coordinates: [  0.222222223333333,  0.444444443333333,  0.444650690000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 68    coordinates: [  0.555555556666667,  0.444444443333333,  0.444650690000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 69    coordinates: [  0.888888890000000,  0.444444443333333,  0.444650690000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 70    coordinates: [  0.222222223333333,  0.777777776666667,  0.444650690000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 71    coordinates: [  0.555555556666667,  0.777777776666667,  0.444650690000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 72    coordinates: [  0.888888890000000,  0.777777776666667,  0.444650690000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.888682640000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 74    coordinates: [  0.333333333333333,  0.000000000000000,  0.888682640000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 75    coordinates: [  0.666666666666667,  0.000000000000000,  0.888682640000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 76    coordinates: [  0.000000000000000,  0.333333333333333,  0.888682640000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 77    coordinates: [  0.333333333333333,  0.333333333333333,  0.888682640000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 78    coordinates: [  0.666666666666667,  0.333333333333333,  0.888682640000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 79    coordinates: [  0.000000000000000,  0.666666666666667,  0.888682640000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.333333333333333,  0.666666666666667,  0.888682640000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 81    coordinates: [  0.666666666666667,  0.666666666666667,  0.888682640000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 82    coordinates: [  0.111111110000000,  0.222222223333333,  0.777984020000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 83    coordinates: [  0.444444443333333,  0.222222223333333,  0.777984020000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 84    coordinates: [  0.777777776666667,  0.222222223333333,  0.777984020000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 85    coordinates: [  0.111111110000000,  0.555555556666667,  0.777984020000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 86    coordinates: [  0.444444443333333,  0.555555556666667,  0.777984020000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 87    coordinates: [  0.777777776666667,  0.555555556666667,  0.777984020000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 88    coordinates: [  0.111111110000000,  0.888888890000000,  0.777984020000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 89    coordinates: [  0.444444443333333,  0.888888890000000,  0.777984020000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 90    coordinates: [  0.777777776666667,  0.888888890000000,  0.777984020000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 91    coordinates: [  0.222222223333333,  0.111111110000000,  0.222015980000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 92    coordinates: [  0.555555556666667,  0.111111110000000,  0.222015980000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 93    coordinates: [  0.888888890000000,  0.111111110000000,  0.222015980000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 94    coordinates: [  0.222222223333333,  0.444444443333333,  0.222015980000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 95    coordinates: [  0.555555556666667,  0.444444443333333,  0.222015980000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 96    coordinates: [  0.888888890000000,  0.444444443333333,  0.222015980000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 97    coordinates: [  0.222222223333333,  0.777777776666667,  0.222015980000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 98    coordinates: [  0.555555556666667,  0.777777776666667,  0.222015980000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 99    coordinates: [  0.888888890000000,  0.777777776666667,  0.222015980000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 100    coordinates: [  0.000000000000000,  0.000000000000000,  0.111317360000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 101    coordinates: [  0.333333333333333,  0.000000000000000,  0.111317360000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 102    coordinates: [  0.666666666666667,  0.000000000000000,  0.111317360000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 103    coordinates: [  0.000000000000000,  0.333333333333333,  0.111317360000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 104    coordinates: [  0.333333333333333,  0.333333333333333,  0.111317360000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 105    coordinates: [  0.666666666666667,  0.333333333333333,  0.111317360000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 106    coordinates: [  0.000000000000000,  0.666666666666667,  0.111317360000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 107    coordinates: [  0.333333333333333,  0.666666666666667,  0.111317360000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 108    coordinates: [  0.666666666666667,  0.666666666666667,  0.111317360000000 ]    mass: 15.999400    reduced_to: 64born_effective_charge:- # 1 (Sc)  - [  4.380689120000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  4.380689120000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.286151480000000 ]- # 2 (Ag)  - [  0.532341330000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  0.532341320000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  1.722516140000000 ]- # 3 (O)  - [ -2.456515220000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.456515220000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.504333810000000 ]- # 4 (O)  - [ -2.456515220000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.456515220000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.504333810000000 ]dielectric_constant:  - [  6.312530380000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  6.312530380000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.726807030000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1711546300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0431823900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0425000100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001910600000000, -0.0248002900000000, -0.0063818100000000 ]  - [  -0.0002842600000000,  0.0249390500000000,  0.0064330300000000 ]  - [   0.0055050600000000,  0.0000204900000000, -0.0000077600000000 ]  - [  -0.0002842600000000, -0.0249390500000000, -0.0064330300000000 ]  - [   0.0055050600000000, -0.0000204900000000,  0.0000077600000000 ]  - [  -0.0001910600000000,  0.0248002900000000,  0.0063818100000000 ]  - [  -0.0004069800000000,  0.0008032000000000,  0.0007223200000000 ]  - 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