# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/502c53e5-ca39-4838-9892-7900df2e799d/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 / P6_3/mmc (194) / materials id 11022](https://mdr.nims.go.jp/datasets/529db7cc-f28e-469e-9164-15bac4ba1e67)

## 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: "P6_3/mmc"  number: 194  Hall_symbol: "-P 6c 2c"supercell_matrix:- [   4,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.194039140000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.597019570000000,     2.766119040000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.287818680000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.583015140000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.083015140000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.916984860000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.416984860000000 ]    mass: 15.999400  - symbol: Sc # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912  - symbol: Sc # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912  - symbol: Ag # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 107.868200  - symbol: Ag # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 107.868200  reciprocal_lattice: # without 2pi  - [     0.313083201604098,     0.180758670458376,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.361517340916752,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.081381409185963 ] # c*unit_cell:  lattice:  - [     3.194039140000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.597019570000000,     2.766119040000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.287818680000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.583015140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.083015140000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.916984860000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.416984860000000 ]    mass: 15.999400    reduced_to: 4  - symbol: Sc # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 5  - symbol: Sc # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 6  - symbol: Ag # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 7  - symbol: Ag # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 8supercell:  lattice:  - [    12.776156560000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.388078280000000,    11.064476160000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.287818680000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.083333332500000,  0.166666667500000,  0.583015140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333333332500000,  0.166666667500000,  0.583015140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.583333332500000,  0.166666667500000,  0.583015140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.833333332500000,  0.166666667500000,  0.583015140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.083333332500000,  0.416666667500000,  0.583015140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.333333332500000,  0.416666667500000,  0.583015140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.583333332500000,  0.416666667500000,  0.583015140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.833333332500000,  0.416666667500000,  0.583015140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.083333332500000,  0.666666667500000,  0.583015140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.333333332500000,  0.666666667500000,  0.583015140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.583333332500000,  0.666666667500000,  0.583015140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.833333332500000,  0.666666667500000,  0.583015140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.083333332500000,  0.916666667500000,  0.583015140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.333333332500000,  0.916666667500000,  0.583015140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 15    coordinates: [  0.583333332500000,  0.916666667500000,  0.583015140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.833333332500000,  0.916666667500000,  0.583015140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 17    coordinates: [  0.166666667500000,  0.083333332500000,  0.083015140000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.416666667500000,  0.083333332500000,  0.083015140000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.666666667500000,  0.083333332500000,  0.083015140000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.916666667500000,  0.083333332500000,  0.083015140000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.166666667500000,  0.333333332500000,  0.083015140000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 22    coordinates: [  0.416666667500000,  0.333333332500000,  0.083015140000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 23    coordinates: [  0.666666667500000,  0.333333332500000,  0.083015140000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 24    coordinates: [  0.916666667500000,  0.333333332500000,  0.083015140000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 25    coordinates: [  0.166666667500000,  0.583333332500000,  0.083015140000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 26    coordinates: [  0.416666667500000,  0.583333332500000,  0.083015140000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 27    coordinates: [  0.666666667500000,  0.583333332500000,  0.083015140000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 28    coordinates: [  0.916666667500000,  0.583333332500000,  0.083015140000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 29    coordinates: [  0.166666667500000,  0.833333332500000,  0.083015140000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.416666667500000,  0.833333332500000,  0.083015140000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 31    coordinates: [  0.666666667500000,  0.833333332500000,  0.083015140000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 32    coordinates: [  0.916666667500000,  0.833333332500000,  0.083015140000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 33    coordinates: [  0.083333332500000,  0.166666667500000,  0.916984860000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.333333332500000,  0.166666667500000,  0.916984860000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.583333332500000,  0.166666667500000,  0.916984860000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.833333332500000,  0.166666667500000,  0.916984860000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.083333332500000,  0.416666667500000,  0.916984860000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 38    coordinates: [  0.333333332500000,  0.416666667500000,  0.916984860000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 39    coordinates: [  0.583333332500000,  0.416666667500000,  0.916984860000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 40    coordinates: [  0.833333332500000,  0.416666667500000,  0.916984860000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 41    coordinates: [  0.083333332500000,  0.666666667500000,  0.916984860000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 42    coordinates: [  0.333333332500000,  0.666666667500000,  0.916984860000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 43    coordinates: [  0.583333332500000,  0.666666667500000,  0.916984860000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 44    coordinates: [  0.833333332500000,  0.666666667500000,  0.916984860000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 45    coordinates: [  0.083333332500000,  0.916666667500000,  0.916984860000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 46    coordinates: [  0.333333332500000,  0.916666667500000,  0.916984860000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 47    coordinates: [  0.583333332500000,  0.916666667500000,  0.916984860000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 48    coordinates: [  0.833333332500000,  0.916666667500000,  0.916984860000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 49    coordinates: [  0.166666667500000,  0.083333332500000,  0.416984860000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.416666667500000,  0.083333332500000,  0.416984860000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.666666667500000,  0.083333332500000,  0.416984860000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.916666667500000,  0.083333332500000,  0.416984860000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.166666667500000,  0.333333332500000,  0.416984860000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 54    coordinates: [  0.416666667500000,  0.333333332500000,  0.416984860000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 55    coordinates: [  0.666666667500000,  0.333333332500000,  0.416984860000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 56    coordinates: [  0.916666667500000,  0.333333332500000,  0.416984860000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 57    coordinates: [  0.166666667500000,  0.583333332500000,  0.416984860000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 58    coordinates: [  0.416666667500000,  0.583333332500000,  0.416984860000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 59    coordinates: [  0.666666667500000,  0.583333332500000,  0.416984860000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 60    coordinates: [  0.916666667500000,  0.583333332500000,  0.416984860000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 61    coordinates: [  0.166666667500000,  0.833333332500000,  0.416984860000000 ]    mass: 15.999400    reduced_to: 49  - 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symbol: Ag # 126    coordinates: [  0.333333332500000,  0.916666667500000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 113  - symbol: Ag # 127    coordinates: [  0.583333332500000,  0.916666667500000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 113  - symbol: Ag # 128    coordinates: [  0.833333332500000,  0.916666667500000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 113born_effective_charge:- # 1 (O)  - [ -2.451085180000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.451085180000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.499405930000000 ]- # 2 (O)  - [ -2.451085180000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.451085180000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.499405930000000 ]- # 3 (O)  - [ -2.451085180000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.451085180000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.499405930000000 ]- # 4 (O)  - [ -2.451085180000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.451085180000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.499405930000000 ]- # 5 (Sc)  - [  4.373138990000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.373138990000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.277528740000000 ]- # 6 (Sc)  - [  4.373138989999999, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.373138990000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.277528740000000 ]- # 7 (Ag)  - [  0.529031370000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.529031370000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.721283110000000 ]- # 8 (Ag)  - [  0.529031370000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.529031370000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.721283110000000 ]dielectric_constant:  - 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