# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e0773432-b761-4b9b-94cd-60283a3e405d/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 Zn(GaO2)2 / Fd-3m (227) / materials id 5794](https://mdr.nims.go.jp/datasets/26304ef1-b625-44d6-bb77-121e5271027d)

## 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: "Fd-3m"  number: 227  Hall_symbol: "F 4d 2 3 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     4.175765755000000,     4.175765755000000 ] # a  - [     4.175765755000000,     0.000000000000000,     4.175765755000000 ] # b  - [     4.175765755000000,     4.175765755000000,     0.000000000000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.363601640000000,  0.363601640000000,  0.909195080000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.340804920000000,  0.886398360000000,  0.886398360000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.886398360000000,  0.340804920000000,  0.886398360000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.886398360000000,  0.886398360000000,  0.886398360000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.363601640000000,  0.909195080000000,  0.363601640000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.363601640000000,  0.363601640000000,  0.363601640000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.886398360000000,  0.886398360000000,  0.340804920000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.909195080000000,  0.363601640000000,  0.363601640000000 ]    mass: 15.999400  - symbol: Zn # 9    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 65.380000  - symbol: Zn # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000  - symbol: Ga # 11    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 69.723000  - symbol: Ga # 12    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 69.723000  - symbol: Ga # 13    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 69.723000  - symbol: Ga # 14    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 69.723000  reciprocal_lattice: # without 2pi  - [    -0.119738517277055,     0.119738517277055,     0.119738517277055 ] # a*  - [     0.119738517277055,    -0.119738517277055,     0.119738517277055 ] # b*  - [     0.119738517277055,     0.119738517277055,    -0.119738517277055 ] # c*unit_cell:  lattice:  - [     8.351531509999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.351531509999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.351531509999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.136398360000000,  0.136398360000000,  0.363601640000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.886398360000000,  0.613601640000000,  0.613601640000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.113601640000000,  0.386398360000000,  0.613601640000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.886398360000000,  0.386398360000000,  0.386398360000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.636398360000000,  0.363601640000000,  0.636398360000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.863601640000000,  0.363601640000000,  0.863601640000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.613601640000000,  0.613601640000000,  0.886398360000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.863601640000000,  0.136398360000000,  0.636398360000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.136398360000000,  0.636398360000000,  0.863601640000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.886398360000000,  0.113601640000000,  0.113601640000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.113601640000000,  0.886398360000000,  0.113601640000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.886398360000000,  0.886398360000000,  0.886398360000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.636398360000000,  0.863601640000000,  0.136398360000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.863601640000000,  0.863601640000000,  0.363601640000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.613601640000000,  0.113601640000000,  0.386398360000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.863601640000000,  0.636398360000000,  0.136398360000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 17    coordinates: [  0.636398360000000,  0.136398360000000,  0.863601640000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.386398360000000,  0.613601640000000,  0.113601640000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 19    coordinates: [  0.613601640000000,  0.386398360000000,  0.113601640000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.386398360000000,  0.386398360000000,  0.886398360000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 21    coordinates: [  0.136398360000000,  0.363601640000000,  0.136398360000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.363601640000000,  0.363601640000000,  0.363601640000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 23    coordinates: [  0.113601640000000,  0.613601640000000,  0.386398360000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.363601640000000,  0.136398360000000,  0.136398360000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 25    coordinates: [  0.636398360000000,  0.636398360000000,  0.363601640000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.386398360000000,  0.113601640000000,  0.613601640000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.613601640000000,  0.886398360000000,  0.613601640000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.386398360000000,  0.886398360000000,  0.386398360000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.136398360000000,  0.863601640000000,  0.636398360000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.363601640000000,  0.863601640000000,  0.863601640000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.113601640000000,  0.113601640000000,  0.886398360000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.363601640000000,  0.636398360000000,  0.636398360000000 ]    mass: 15.999400    reduced_to: 8  - symbol: Zn # 33    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 33  - symbol: Zn # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 34  - symbol: Zn # 35    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 33  - symbol: Zn # 36    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 34  - symbol: Zn # 37    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 33  - symbol: Zn # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 34  - symbol: Zn # 39    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 33  - symbol: Zn # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 34  - symbol: Ga # 41    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 41  - symbol: Ga # 42    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 42  - symbol: Ga # 43    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 44    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 44  - symbol: Ga # 45    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 41  - symbol: Ga # 46    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 42  - symbol: Ga # 47    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 48    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 44  - symbol: Ga # 49    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 41  - symbol: Ga # 50    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 42  - symbol: Ga # 51    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 52    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 44  - symbol: Ga # 53    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 41  - symbol: Ga # 54    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 42  - symbol: Ga # 55    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 56    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 44supercell:  lattice:  - [     8.351531509999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.351531509999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.351531509999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.136398360000000,  0.136398360000000,  0.363601640000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.886398360000000,  0.613601640000000,  0.613601640000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.113601640000000,  0.386398360000000,  0.613601640000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.886398360000000,  0.386398360000000,  0.386398360000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.636398360000000,  0.363601640000000,  0.636398360000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.863601640000000,  0.363601640000000,  0.863601640000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.613601640000000,  0.613601640000000,  0.886398360000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.863601640000000,  0.136398360000000,  0.636398360000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.136398360000000,  0.636398360000000,  0.863601640000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.886398360000000,  0.113601640000000,  0.113601640000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.113601640000000,  0.886398360000000,  0.113601640000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.886398360000000,  0.886398360000000,  0.886398360000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.636398360000000,  0.863601640000000,  0.136398360000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.863601640000000,  0.863601640000000,  0.363601640000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.613601640000000,  0.113601640000000,  0.386398360000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.863601640000000,  0.636398360000000,  0.136398360000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 17    coordinates: [  0.636398360000000,  0.136398360000000,  0.863601640000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.386398360000000,  0.613601640000000,  0.113601640000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 19    coordinates: [  0.613601640000000,  0.386398360000000,  0.113601640000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.386398360000000,  0.386398360000000,  0.886398360000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 21    coordinates: [  0.136398360000000,  0.363601640000000,  0.136398360000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.363601640000000,  0.363601640000000,  0.363601640000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 23    coordinates: [  0.113601640000000,  0.613601640000000,  0.386398360000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.363601640000000,  0.136398360000000,  0.136398360000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 25    coordinates: [  0.636398360000000,  0.636398360000000,  0.363601640000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.386398360000000,  0.113601640000000,  0.613601640000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.613601640000000,  0.886398360000000,  0.613601640000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.386398360000000,  0.886398360000000,  0.386398360000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.136398360000000,  0.863601640000000,  0.636398360000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.363601640000000,  0.863601640000000,  0.863601640000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.113601640000000,  0.113601640000000,  0.886398360000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.363601640000000,  0.636398360000000,  0.636398360000000 ]    mass: 15.999400    reduced_to: 8  - symbol: Zn # 33    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 33  - symbol: Zn # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 34  - symbol: Zn # 35    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 33  - symbol: Zn # 36    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 34  - symbol: Zn # 37    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 33  - symbol: Zn # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 34  - symbol: Zn # 39    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 33  - symbol: Zn # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 34  - symbol: Ga # 41    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 41  - symbol: Ga # 42    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 42  - symbol: Ga # 43    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 44    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 44  - symbol: Ga # 45    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 41  - symbol: Ga # 46    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 42  - symbol: Ga # 47    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 48    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 44  - symbol: Ga # 49    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 41  - symbol: Ga # 50    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 42  - symbol: Ga # 51    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 52    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 44  - symbol: Ga # 53    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 41  - symbol: Ga # 54    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 42  - symbol: Ga # 55    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 56    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 44displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1377920200000000, -0.0251663800000000,  0.0251663800000000 ]  - [  -0.0001228100000000, -0.0003863200000000, -0.0011802100000000 ]  - [  -0.0032835900000000, -0.0012581200000000, -0.0012411200000000 ]  - [   0.0070038800000000, -0.0100273600000000, -0.0012403300000000 ]  - [   0.0029235800000000, -0.0001729600000000,  0.0002556800000000 ]  - [   0.0005713900000000, -0.0011315300000000, -0.0002490900000000 ]  - [   0.0010439600000000,  0.0001462400000000, -0.0001462400000000 ]  - [   0.0067263000000000, -0.0012642600000000, -0.0078166600000000 ]  - [  -0.0012583500000000,  0.0002007400000000, -0.0002007400000000 ]  - [   0.0070038800000000,  0.0012403300000000,  0.0100273600000000 ]  - [  -0.0032835900000000,  0.0012411200000000,  0.0012581200000000 ]  - 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