# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a78959ef-c3e4-4329-b388-da4d76ef367c/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 KAgO / I4/mmm (139) / materials id 3074](https://mdr.nims.go.jp/datasets/206a0f49-14cf-4d9f-9027-76dfb808f71b)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "I4/mmm"  number: 139  Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    -4.900692300000000,     4.900692300000000,     2.745924180000000 ] # a  - [     4.900692300000000,    -4.900692300000000,     2.745924180000000 ] # b  - [     4.900692300000000,     4.900692300000000,    -2.745924180000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.293882980000000,  0.293882980000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.706117020000000,  0.000000000000000,  0.706117020000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.293882980000000,  0.000000000000000,  0.293882980000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.706117020000000,  0.706117020000000 ]    mass: 15.999400  - symbol: K  # 5    coordinates: [  0.181768640000000,  0.500000000000000,  0.681768640000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.818231360000000,  0.500000000000000,  0.318231360000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.500000000000000,  0.818231360000000,  0.318231360000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.500000000000000,  0.181768640000000,  0.681768640000000 ]    mass: 39.098300  - symbol: Ag # 9    coordinates: [  0.147760460000000,  0.147760460000000,  0.295520920000000 ]    mass: 107.868200  - symbol: Ag # 10    coordinates: [  0.852239540000000,  0.147760460000000,  0.000000000000000 ]    mass: 107.868200  - symbol: Ag # 11    coordinates: [  0.852239540000000,  0.852239540000000,  0.704479080000000 ]    mass: 107.868200  - symbol: Ag # 12    coordinates: [  0.147760460000000,  0.852239540000000,  0.000000000000000 ]    mass: 107.868200  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.102026401453525,     0.182088057507837 ] # a*  - [     0.102026401453525,     0.000000000000000,     0.182088057507837 ] # b*  - [     0.102026401453525,     0.102026401453525,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     9.801384600000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.801384600000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.491848360000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.793882980000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.706117020000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.293882980000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.206117020000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.293882980000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.206117020000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.793882980000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 8    coordinates: [  0.706117020000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: K  # 9    coordinates: [  0.000000000000000,  0.681768640000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.000000000000000,  0.318231360000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.818231360000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.181768640000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 12  - symbol: K  # 13    coordinates: [  0.500000000000000,  0.181768640000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 14    coordinates: [  0.500000000000000,  0.818231360000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 15    coordinates: [  0.318231360000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 16    coordinates: [  0.681768640000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 12  - symbol: Ag # 17    coordinates: [  0.147760460000000,  0.147760460000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 17  - symbol: Ag # 18    coordinates: [  0.147760460000000,  0.852239540000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 18  - symbol: Ag # 19    coordinates: [  0.352239540000000,  0.352239540000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 19  - symbol: Ag # 20    coordinates: [  0.352239540000000,  0.647760460000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 20  - symbol: Ag # 21    coordinates: [  0.647760460000000,  0.647760460000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 17  - symbol: Ag # 22    coordinates: [  0.647760460000000,  0.352239540000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 18  - symbol: Ag # 23    coordinates: [  0.852239540000000,  0.852239540000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 19  - symbol: Ag # 24    coordinates: [  0.852239540000000,  0.147760460000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 20supercell:  lattice:  - [     9.801384600000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.801384600000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.983696719999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.793882980000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.793882980000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.706117020000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.706117020000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.293882980000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.293882980000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.206117020000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.206117020000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.293882980000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - 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